80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.666094117815
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
  H      -3.396840     -2.129472      5.331715
  H      -3.527618     -3.390748      6.408050
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.739329966195
  N      -2.607828     -3.515424      2.934987
  C      -1.875079     -4.285165      1.942486
  C      -2.076230     -5.779880      2.196233
  N      -3.475456     -6.046001      2.562159
  C      -4.328254     -6.091976      1.359589
  C      -5.762635     -5.715004      1.727066
  N      -5.741268     -4.595153      2.655283
  Mo     -4.131470     -4.450288      3.840962
  N      -3.879787     -5.865576      5.330212
  C      -3.165682     -7.020609      4.809199
  C      -3.597063     -7.273770      3.362515
  H      -3.386967     -7.933364      5.386476
  H      -2.068460     -6.869232      4.847496
  H      -4.654892     -7.554487      3.379446
  H      -3.011649     -8.096642      2.928934
  H      -6.315177     -5.457557      0.807698
  H      -6.274862     -6.589265      2.171340
  H      -3.948959     -5.340141      0.660204
  H      -4.292177     -7.078859      0.878867
  H      -0.794906     -4.070573      1.979012
  H      -2.220829     -4.020894      0.923249
  H      -1.445784     -6.066832      3.042933
  H      -1.772612     -6.367235      1.319238
  C      -5.704970     -0.318095      1.364105
  C      -4.281678     -0.864520      1.372086
  N      -3.988298     -1.582749      2.611210
  C      -2.599829     -2.089452      2.687443
  C      -1.831081     -1.274309      3.773591
  C      -0.329958     -1.243686      3.534092
  F       0.184544     -2.536506      3.596309
  C      -7.499229     -0.708503      4.619935
  C      -7.970623     -2.058027      4.087254
  N      -6.860105     -2.750639      3.462677
  C      -7.045626     -4.112567      3.010987
  C      -7.680407     -5.052060      4.105797
  C      -6.726817     -4.990984      5.268499
  F      -6.596744     -6.205915      5.939981
  C      -0.499911     -3.484749      7.548951
  C      -0.922806     -4.311880      6.330280
  N      -2.365431     -4.202553      6.054150
  C      -3.313613     -5.271158      6.511489
  C      -2.767041     -6.249356      7.566198
  C      -3.919224     -7.026121      8.191748
  F      -3.420312     -8.056685      8.963797
  H      -5.942209      0.079621      0.377781
  H      -5.806357      0.482402      2.099434
  H      -6.407914     -1.110577      1.621386
  H      -3.571266     -0.032144      1.278413
  H      -4.138485     -1.519668      0.491114
  H      -4.566459     -2.429529      2.628696
  H      -2.081748     -1.879213      1.730575
  H      -2.021263     -1.718823      4.750709
  H      -2.206475     -0.246816      3.769056
  H      -0.081698     -0.862240      2.536701
  H       0.193548     -0.667971      4.305696
  H      -7.108710     -0.095154      3.806191
  H      -6.703165     -0.855825      5.354125
  H      -8.328010     -0.185219      5.095119
  H      -8.764102     -1.906539      3.342581
  H      -8.414633     -2.622975      4.928059
  H      -6.076083     -2.785864      4.106033
  H      -7.725273     -4.109436      2.135653
  H      -8.699869     -4.739748      4.343142
  H      -7.722406     -6.075044      3.722224
  H      -5.730126     -4.783023      4.773069
  H      -6.985341     -4.250190      6.038344
  H      -0.790706     -2.441256      7.411454
  H       0.581279     -3.538421      7.669626
  H      -0.975252     -3.852519      8.458730
  H      -0.395572     -3.927569      5.450839
  H      -0.599971     -5.354381      6.472883
  H      -2.542276     -4.273138      5.036089
  H      -4.143782     -4.740903      7.030239
  H      -2.063528     -6.964563      7.132551
  H      -2.246903     -5.687210      8.346050
  H      -4.522332     -6.389803      8.851590
  H      -4.565307     -7.471016      7.425192
  N      -3.704317     -3.101274      5.438439
  H      -3.530338     -2.096632      5.351542
  H      -3.648106     -3.338704      6.424717
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.792393753878
  N      -2.614389     -3.505900      2.933458
  C      -1.881816     -4.281544      1.938653
  C      -2.074400     -5.775229      2.195544
  N      -3.475586     -6.052486      2.566810
  C      -4.337235     -6.103156      1.363370
  C      -5.771441     -5.734835      1.733797
  N      -5.755359     -4.609317      2.662178
  Mo     -4.140345     -4.450288      3.851388
  N      -3.863159     -5.877448      5.339142
  C      -3.142361     -7.029534      4.811690
  C      -3.583996     -7.285724      3.370750
  H      -3.354411     -7.947156      5.388651
  H      -2.044656     -6.873293      4.843825
  H      -4.641753     -7.574595      3.391804
  H      -2.994619     -8.105764      2.931136
  H      -6.326404     -5.481835      0.812828
  H      -6.280042     -6.612575      2.179467
  H      -3.962844     -5.348435      0.661828
  H      -4.294671     -7.092087      0.881922
  H      -0.800672     -4.065159      1.972395
  H      -2.230251     -4.020491      0.918305
  H      -1.439982     -6.059863      3.042656
  H      -1.770083     -6.364119      1.316886
  C      -5.683204     -0.261185      1.359799
  C      -4.264051     -0.821956      1.350526
  N      -3.976287     -1.541934      2.591113
  C      -2.593313     -2.073533      2.672136
  C      -1.812658     -1.263634      3.750928
  C      -0.310985     -1.247865      3.519280
  F       0.207558     -2.550445      3.592639
  C      -7.537931     -0.691753      4.571087
  C      -8.010933     -2.053225      4.065639
  N      -6.894516     -2.752689      3.454274
  C      -7.071127     -4.128669      3.017271
  C      -7.706665     -5.060330      4.119351
  C      -6.766930     -4.995197      5.296184
  F      -6.651305     -6.209630      5.980393
  C      -0.472181     -3.512559      7.583113
  C      -0.889479     -4.332733      6.358547
  N      -2.336233     -4.217511      6.078147
  C      -3.288796     -5.292728      6.529354
  C      -2.736080     -6.275245      7.573113
  C      -3.882194     -7.060193      8.196571
  F      -3.373990     -8.103794      8.968210
  H      -5.930971      0.143828      0.374217
  H      -5.775475      0.539132      2.102218
  H      -6.392452     -1.051533      1.622508
  H      -3.540095      0.000784      1.251766
  H      -4.136363     -1.477133      0.464688
  H      -4.575030     -2.375036      2.611650
  H      -2.072386     -1.879347      1.712029
  H      -2.011182     -1.698535      4.734614
  H      -2.176290     -0.229043      3.736922
  H      -0.056251     -0.872139      2.518288
  H       0.212104     -0.666583      4.290292
  H      -7.143826     -0.092124      3.742647
  H      -6.739603     -0.823663      5.310378
  H      -8.367580     -0.154151      5.038281
  H      -8.805759     -1.917753      3.315984
  H      -8.457638     -2.605083      4.916832
  H      -6.104946     -2.769048      4.106598
  H      -7.746983     -4.135748      2.139094
  H      -8.730080     -4.743454      4.346145
  H      -7.744895     -6.089529      3.743806
  H      -5.763050     -4.790394      4.808261
  H      -7.026542     -4.247889      6.058894
  H      -0.763870     -2.465055      7.450494
  H       0.612736     -3.564226      7.711646
  H      -0.951828     -3.885904      8.493101
  H      -0.360600     -3.944042      5.479775
  H      -0.564391     -5.378907      6.496750
  H      -2.513155     -4.279701      5.060010
  H      -4.119752     -4.769770      7.052859
  H      -2.029465     -6.986205      7.131091
  H      -2.213392     -5.715244      8.356409
  H      -4.486524     -6.427801      8.862303
  H      -4.530083     -7.501247      7.426811
  N      -3.783598     -3.069486      5.429434
  H      -3.636722     -2.061095      5.334190
  H      -3.744627     -3.285044      6.413064
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.831655320721
  N      -2.622853     -3.496694      2.930548
  C      -1.892477     -4.275702      1.932013
  C      -2.073087     -5.767928      2.191592
  N      -3.474196     -6.056908      2.569477
  C      -4.345138     -6.111253      1.367676
  C      -5.778908     -5.752763      1.743986
  N      -5.767380     -4.623660      2.672493
  Mo     -4.147511     -4.449281      3.862438
  N      -3.843142     -5.886608      5.344253
  C      -3.116017     -7.035342      4.810519
  C      -3.568481     -7.295291      3.375889
  H      -3.318115     -7.956624      5.387750
  H      -2.018443     -6.874109      4.836163
  H      -4.625461     -7.591990      3.401332
  H      -2.976380     -8.111452      2.928882
  H      -6.337662     -5.503611      0.823127
  H      -6.282660     -6.633821      2.190884
  H      -3.976302     -5.353446      0.664715
  H      -4.295721     -7.100886      0.885120
  H      -0.811206     -4.055256      1.961368
  H      -2.245409     -4.017940      0.911627
  H      -1.433973     -6.050633      3.037477
  H      -1.769354     -6.357489      1.311343
  C      -5.660656     -0.200912      1.363754
  C      -4.248132     -0.779491      1.336390
  N      -3.965244     -1.503253      2.577073
  C      -2.589686     -2.060568      2.656679
  C      -1.786696     -1.259294      3.721161
  C      -0.287793     -1.260920      3.482881
  F       0.231092     -2.572292      3.560836
  C      -7.573117     -0.680130      4.522244
  C      -8.044722     -2.053203      4.045284
  N      -6.921826     -2.758985      3.448987
  C      -7.091785     -4.146739      3.028319
  C      -7.728388     -5.069248      4.136031
  C      -6.803907     -5.000351      5.326654
  F      -6.702972     -6.213128      6.022511
  C      -0.459552     -3.534852      7.630665
  C      -0.862266     -4.349340      6.398721
  N      -2.307602     -4.228381      6.104987
  C      -3.263273     -5.308926      6.544050
  C      -2.708144     -6.296861      7.577833
  C      -3.849992     -7.090618      8.193914
  F      -3.336268     -8.145596      8.964519
  H      -5.918315      0.213274      0.381159
  H      -5.741816      0.597063      2.114011
  H      -6.377468     -0.986742      1.630388
  H      -3.509417      0.031294      1.233007
  H      -4.138338     -1.433181      0.445315
  H      -4.586254     -2.320210      2.602052
  H      -2.071938     -1.883047      1.690818
  H      -1.985712     -1.684103      4.711081
  H      -2.134865     -0.217228      3.702054
  H      -0.034626     -0.891149      2.477269
  H       0.243484     -0.676697      4.247906
  H      -7.174949     -0.095879      3.680750
  H      -6.774456     -0.794440      5.267295
  H      -8.403928     -0.129325      4.978484
  H      -8.838964     -1.935627      3.289818
  H      -8.494655     -2.590764      4.905843
  H      -6.130250     -2.755275      4.107605
  H      -7.763249     -4.163885      2.147486
  H      -8.754793     -4.747935      4.352080
  H      -7.763578     -6.103603      3.768421
  H      -5.795491     -4.799209      4.850229
  H      -7.064250     -4.246112      6.081681
  H      -0.751663     -2.484791      7.499856
  H       0.626835     -3.583439      7.775291
  H      -0.949043     -3.912369      8.536959
  H      -0.326159     -3.957147      5.524294
  H      -0.535052     -5.397574      6.535593
  H      -2.479046     -4.281682      5.087439
  H      -4.097709     -4.794101      7.068018
  H      -1.996942     -7.002302      7.129827
  H      -2.186214     -5.739916      8.366061
  H      -4.458279     -6.464598      8.863804
  H      -4.496701     -7.528095      7.419616
  N      -3.865927     -3.048268      5.414107
  H      -3.750070     -2.037764      5.309860
  H      -3.841736     -3.249207      6.400571
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.860909639379
  N      -2.629628     -3.490872      2.924830
  C      -1.902687     -4.272085      1.922289
  C      -2.072608     -5.762881      2.185079
  N      -3.472994     -6.061173      2.570255
  C      -4.353731     -6.117838      1.372495
  C      -5.785816     -5.765626      1.756749
  N      -5.774824     -4.633529      2.683969
  Mo     -4.150303     -4.445597      3.871000
  N      -3.819907     -5.889448      5.345236
  C      -3.090392     -7.036804      4.806872
  C      -3.555169     -7.302302      3.379454
  H      -3.283892     -7.959202      5.386772
  H      -1.992951     -6.873062      4.824766
  H      -4.611430     -7.604160      3.410382
  H      -2.963297     -8.115845      2.925174
  H      -6.349140     -5.519421      0.837149
  H      -6.286032     -6.648148      2.205892
  H      -3.989311     -5.358607      0.667728
  H      -4.300090     -7.107890      0.889352
  H      -0.821777     -4.047160      1.946294
  H      -2.260702     -4.017823      0.902424
  H      -1.429172     -6.044310      3.029063
  H      -1.770894     -6.353908      1.303946
  C      -5.641660     -0.160382      1.361625
  C      -4.233464     -0.748736      1.326575
  N      -3.958777     -1.479582      2.565944
  C      -2.589572     -2.053585      2.644213
  C      -1.771417     -1.262717      3.700655
  C      -0.274513     -1.272585      3.462166
  F       0.248836     -2.588175      3.542193
  C      -7.609501     -0.669768      4.483107
  C      -8.072226     -2.053080      4.026951
  N      -6.940265     -2.761366      3.446974
  C      -7.104802     -4.157772      3.040647
  C      -7.745457     -5.068699      4.151921
  C      -6.837386     -4.997120      5.356016
  F      -6.754303     -6.207118      6.063204
  C      -0.441981     -3.554738      7.675045
  C      -0.831149     -4.364974      6.437126
  N      -2.271931     -4.236456      6.128007
  C      -3.233681     -5.318387      6.553391
  C      -2.682107     -6.315598      7.577450
  C      -3.824158     -7.113726      8.183373
  F      -3.311559     -8.180273      8.950892
  H      -5.902862      0.264732      0.382638
  H      -5.721997      0.630778      2.121307
  H      -6.363551     -0.945928      1.622461
  H      -3.484597      0.054257      1.226944
  H      -4.131234     -1.396866      0.429570
  H      -4.596981     -2.283590      2.590455
  H      -2.075875     -1.887557      1.673632
  H      -1.974224     -1.682666      4.693956
  H      -2.108343     -0.215408      3.680227
  H      -0.019659     -0.903511      2.455543
  H       0.258458     -0.686539      4.225548
  H      -7.206020     -0.096557      3.634689
  H      -6.814203     -0.766592      5.236234
  H      -8.444681     -0.111658      4.926418
  H      -8.862619     -1.953032      3.263646
  H      -8.526924     -2.580283      4.892536
  H      -6.150513     -2.739632      4.111604
  H      -7.771087     -4.183680      2.156609
  H      -8.773701     -4.741413      4.356393
  H      -7.780089     -6.107261      3.792373
  H      -5.824745     -4.802184      4.895289
  H      -7.097757     -4.234502      6.102207
  H      -0.731846     -2.502681      7.543944
  H       0.644226     -3.602530      7.836799
  H      -0.942462     -3.933160      8.576962
  H      -0.285857     -3.971839      5.567341
  H      -0.504406     -5.414519      6.574371
  H      -2.436020     -4.281275      5.111082
  H      -4.070997     -4.808820      7.076208
  H      -1.968907     -7.017481      7.124278
  H      -2.160090     -5.765221      8.371452
  H      -4.435061     -6.493333      8.856967
  H      -4.470157     -7.544738      7.404110
  N      -3.939221     -3.030816      5.389044
  H      -3.852355     -2.018953      5.272465
  H      -3.928157     -3.218824      6.380255
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.883143166780
  N      -2.635744     -3.488465      2.917266
  C      -1.913317     -4.270394      1.910357
  C      -2.072923     -5.759869      2.176673
  N      -3.471449     -6.065913      2.569685
  C      -4.362165     -6.124152      1.378035
  C      -5.791725     -5.776158      1.772201
  N      -5.778561     -4.641631      2.697210
  Mo     -4.149745     -4.440853      3.877887
  N      -3.793956     -5.887047      5.343464
  C      -3.064780     -7.034466      4.801938
  C      -3.542728     -7.307382      3.382084
  H      -3.250472     -7.955810      5.386793
  H      -1.967479     -6.869830      4.810997
  H      -4.598241     -7.612681      3.419675
  H      -2.953104     -8.119385      2.921006
  H      -6.360588     -5.532331      0.854931
  H      -6.288859     -6.659080      2.224346
  H      -4.001835     -5.364554      0.671048
  H      -4.306337     -7.114359      0.894433
  H      -0.833129     -4.040210      1.928058
  H      -2.277186     -4.019606      0.891613
  H      -1.425058     -6.040060      3.018064
  H      -1.774106     -6.352793      1.295143
  C      -5.623756     -0.126898      1.359040
  C      -4.219319     -0.722508      1.322726
  N      -3.955098     -1.464444      2.558567
  C      -2.591876     -2.051139      2.634144
  C      -1.760814     -1.271817      3.685260
  C      -0.266018     -1.287251      3.445746
  F       0.260327     -2.605113      3.524979
  C      -7.647222     -0.662221      4.449870
  C      -8.095492     -2.054866      4.009251
  N      -6.952730     -2.763084      3.447552
  C      -7.112022     -4.165746      3.054164
  C      -7.759120     -5.064662      4.166731
  C      -6.868793     -4.990656      5.384417
  F      -6.805917     -6.197143      6.102535
  C      -0.422046     -3.570279      7.717961
  C      -0.798559     -4.376844      6.474688
  N      -2.232770     -4.241373      6.149143
  C      -3.202294     -5.321921      6.559094
  C      -2.659121     -6.331490      7.573837
  C      -3.805025     -7.131259      8.166672
  F      -3.298643     -8.209131      8.929298
  H      -5.883177      0.311421      0.384476
  H      -5.707928      0.654018      2.129735
  H      -6.350716     -0.913370      1.606920
  H      -3.462424      0.074638      1.232795
  H      -4.118679     -1.362193      0.419032
  H      -4.608294     -2.256767      2.579390
  H      -2.083373     -1.893605      1.659115
  H      -1.967876     -1.689196      4.680267
  H      -2.087623     -0.220194      3.666732
  H      -0.009779     -0.916647      2.439454
  H       0.268275     -0.700927      4.208343
  H      -7.237162     -0.097110      3.598737
  H      -6.858537     -0.741450      5.213119
  H      -8.489348     -0.101239      4.878208
  H      -8.879145     -1.972200      3.236317
  H      -8.556464     -2.574240      4.876726
  H      -6.167832     -2.725182      4.118256
  H      -7.772264     -4.199644      2.166124
  H      -8.788677     -4.731497      4.358575
  H      -7.794274     -6.106596      3.814962
  H      -5.851252     -4.802826      4.943907
  H      -7.130354     -4.218907      6.120693
  H      -0.708417     -2.516758      7.585908
  H       0.662720     -3.618682      7.896554
  H      -0.933773     -3.948340      8.614804
  H      -0.243056     -3.983593      5.610418
  H      -0.473738     -5.427122      6.612547
  H      -2.386810     -4.278078      5.131975
  H      -4.041991     -4.815791      7.079625
  H      -1.945326     -7.030828      7.116326
  H      -2.137072     -5.790527      8.374861
  H      -4.418239     -6.516149      8.843316
  H      -4.449785     -7.553624      7.381393
  N      -4.006029     -3.016985      5.358871
  H      -3.947420     -2.004938      5.228266
  H      -4.006701     -3.193806      6.354880
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.900178599437
  N      -2.641074     -3.489363      2.907411
  C      -1.924055     -4.270919      1.895815
  C      -2.073992     -5.759301      2.166193
  N      -3.469687     -6.071665      2.567752
  C      -4.370664     -6.131201      1.383988
  C      -5.796900     -5.785564      1.789931
  N      -5.779275     -4.648690      2.711903
  Mo     -4.146044     -4.435577      3.882677
  N      -3.765850     -5.879386      5.339698
  C      -3.039684     -7.028781      4.796754
  C      -3.531371     -7.310978      3.384589
  H      -3.218544     -7.946956      5.388955
  H      -1.942402     -6.864975      4.795926
  H      -4.586242     -7.618083      3.430337
  H      -2.945728     -8.123029      2.917930
  H      -6.372437     -5.543898      0.875946
  H      -6.291050     -6.668113      2.246048
  H      -4.014561     -5.372253      0.673963
  H      -4.314872     -7.121589      0.900111
  H      -0.844855     -4.035072      1.906206
  H      -2.294625     -4.023512      0.878719
  H      -1.421234     -6.037791      3.004425
  H      -1.778648     -6.354603      1.284652
  C      -5.606390     -0.098046      1.355733
  C      -4.204692     -0.698170      1.323686
  N      -3.953352     -1.456127      2.552989
  C      -2.595342     -2.052053      2.625700
  C      -1.754846     -1.284856      3.675283
  C      -0.261663     -1.304185      3.435613
  F       0.265743     -2.623162      3.512377
  C      -7.688000     -0.657450      4.421859
  C      -8.116781     -2.058736      3.991740
  N      -6.961575     -2.764286      3.450321
  C      -7.114749     -4.171426      3.068194
  C      -7.769851     -5.059406      4.180027
  C      -6.898413     -4.982807      5.411523
  F      -6.857239     -6.185460      6.140011
  C      -0.397111     -3.583993      7.757550
  C      -0.763597     -4.386273      6.509133
  N      -2.190720     -4.243682      6.167888
  C      -3.169930     -5.319697      6.561842
  C      -2.639567     -6.343853      7.568074
  C      -3.792740     -7.142190      8.145989
  F      -3.297098     -8.231092      8.902848
  H      -5.858634      0.356665      0.386554
  H      -5.698925      0.668768      2.139705
  H      -6.338402     -0.886846      1.582856
  H      -3.442234      0.095590      1.250029
  H      -4.099145     -1.325980      0.412071
  H      -4.619271     -2.238262      2.565915
  H      -2.091708     -1.899864      1.647082
  H      -1.967715     -1.701596      4.670380
  H      -2.072639     -0.229654      3.661136
  H      -0.003436     -0.930350      2.430793
  H       0.273121     -0.718832      4.198745
  H      -7.270201     -0.097279      3.571520
  H      -6.909032     -0.719197      5.197241
  H      -8.539729     -0.097880      4.833476
  H      -8.891064     -1.993139      3.207523
  H      -8.585457     -2.572903      4.858309
  H      -6.183807     -2.712228      4.127844
  H      -7.768317     -4.212704      2.175495
  H      -8.800691     -4.721570      4.358486
  H      -7.805626     -6.104018      3.835307
  H      -5.874591     -4.802050      4.995663
  H      -7.163504     -4.201812      6.136964
  H      -0.678342     -2.528961      7.625107
  H       0.685496     -3.635400      7.951123
  H      -0.919786     -3.961176      8.648995
  H      -0.197425     -3.993363      5.650969
  H      -0.442552     -5.437482      6.646732
  H      -2.332070     -4.272508      5.149535
  H      -4.011041     -4.814591      7.079618
  H      -1.926571     -7.042028      7.107067
  H      -2.117282     -5.814656      8.377095
  H      -4.407624     -6.530975      8.824732
  H      -4.435956     -7.554032      7.353791
  N      -4.065820     -3.003832      5.326482
  H      -4.034069     -1.992586      5.180846
  H      -4.076584     -3.170833      6.326712
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.913367458513
  N      -2.646214     -3.492538      2.895080
  C      -1.935254     -4.272854      1.878484
  C      -2.075792     -5.760421      2.153689
  N      -3.467786     -6.078365      2.564666
  C      -4.379382     -6.139681      1.390264
  C      -5.801633     -5.795594      1.809763
  N      -5.778202     -4.656100      2.727972
  Mo     -4.139907     -4.430217      3.885369
  N      -3.736296     -5.866731      5.334741
  C      -3.015436     -7.020206      4.792282
  C      -3.520883     -7.313276      3.387793
  H      -3.188434     -7.933356      5.393886
  H      -1.918029     -6.858760      4.780755
  H      -4.575203     -7.620913      3.443163
  H      -2.940386     -8.127086      2.917382
  H      -6.385256     -5.556480      0.900014
  H      -6.292036     -6.677505      2.270986
  H      -4.028437     -5.382151      0.676113
  H      -4.325411     -7.130440      0.906419
  H      -0.857256     -4.031003      1.880529
  H      -2.313519     -4.028862      0.863513
  H      -1.417325     -6.036099      2.988307
  H      -1.784047     -6.358430      1.272440
  C      -5.588394     -0.068708      1.353120
  C      -4.188648     -0.671642      1.328798
  N      -3.952636     -1.451320      2.547736
  C      -2.599203     -2.054557      2.618032
  C      -1.752635     -1.299854      3.669454
  C      -0.260442     -1.323150      3.430838
  F       0.265368     -2.643062      3.504270
  C      -7.732710     -0.655890      4.395433
  C      -8.138273     -2.065613      3.973208
  N      -6.969461     -2.766438      3.454127
  C      -7.114860     -4.176987      3.082485
  C      -7.777865     -5.056480      4.192177
  C      -6.926236     -4.976501      5.437550
  F      -6.906731     -6.175504      6.175247
  C      -0.365657     -3.600135      7.792926
  C      -0.726052     -4.395973      6.538967
  N      -2.146571     -4.244206      6.183995
  C      -3.137659     -5.312033      6.562448
  C      -2.623891     -6.351468      7.561804
  C      -3.787219     -7.145002      8.124225
  F      -3.306121     -8.244087      8.876177
  H      -5.828564      0.406632      0.390886
  H      -5.692505      0.679773      2.153058
  H      -6.325741     -0.860570      1.551850
  H      -3.422772      0.120733      1.277910
  H      -4.072604     -1.283598      0.407635
  H      -4.629584     -2.224255      2.548178
  H      -2.099089     -1.905075      1.637004
  H      -1.973255     -1.717152      4.663277
  H      -2.061925     -0.241511      3.661214
  H       0.000529     -0.945328      2.428145
  H       0.274507     -0.739859      4.195531
  H      -7.306627     -0.098685      3.547771
  H      -6.965891     -0.699756      5.184360
  H      -8.596147     -0.100999      4.788659
  H      -8.901269     -2.017334      3.176653
  H      -8.615535     -2.576143      4.837217
  H      -6.200226     -2.701578      4.139135
  H      -7.761593     -4.225645      2.184931
  H      -8.810520     -4.716729      4.357118
  H      -7.812866     -6.103214      3.853400
  H      -5.894795     -4.801484      5.050423
  H      -7.198384     -4.187026      6.151607
  H      -0.639214     -2.542945      7.661788
  H       0.714504     -3.658239      7.998789
  H      -0.898970     -3.976381      8.678731
  H      -0.149028     -4.003810      5.687313
  H      -0.411442     -5.449054      6.674443
  H      -2.272596     -4.264977      5.163910
  H      -3.979038     -4.804901      7.077008
  H      -1.912793     -7.050213      7.098690
  H      -2.101289     -5.835293      8.379268
  H      -4.403050     -6.535190      8.803402
  H      -4.428589     -7.545476      7.324676
  N      -4.118715     -2.988699      5.295536
  H      -4.112052     -1.979029      5.134762
  H      -4.137186     -3.147121      6.299300
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5576.376349509917
  N      -2.652119     -3.496644      2.880421
  C      -1.947444     -4.275081      1.858669
  C      -2.078496     -5.762047      2.139496
  N      -3.466044     -6.085503      2.560615
  C      -4.388486     -6.149662      1.396539
  C      -5.806387     -5.807420      1.830795
  N      -5.776877     -4.664949      2.744775
  Mo     -4.132747     -4.425235      3.885826
  N      -3.706278     -5.849908      5.328998
  C      -2.992279     -7.009181      4.788776
  C      -3.510985     -7.314216      3.391905
  H      -3.160139     -7.915998      5.401037
  H      -1.894675     -6.850997      4.766115
  H      -4.564715     -7.621758      3.457995
  H      -2.935977     -8.131149      2.919857
  H      -6.399460     -5.571658      0.926141
  H      -6.291588     -6.688926      2.298096
  H      -4.044167     -5.393893      0.677308
  H      -4.337318     -7.140998      0.913071
  H      -0.870836     -4.027049      1.851602
  H      -2.334274     -4.034667      0.846207
  H      -1.413478     -6.033377      2.970253
  H      -1.789977     -6.362831      1.258781
  C      -5.568873     -0.036643      1.350917
  C      -4.170396     -0.641161      1.336783
  N      -3.952264     -1.447803      2.541393
  C      -2.602959     -2.057156      2.610405
  C      -1.753393     -1.314777      3.666245
  C      -0.261529     -1.343429      3.430486
  F       0.259789     -2.664777      3.500973
  C      -7.778636     -0.658109      4.369996
  C      -8.159849     -2.075779      3.954320
  N      -6.977386     -2.770869      3.458774
  C      -7.114200     -4.183965      3.096680
  C      -7.784136     -5.058008      4.203204
  C      -6.953047     -4.973965      5.462246
  F      -6.954885     -6.169993      6.207469
  C      -0.329028     -3.621238      7.823797
  C      -0.687080     -4.407627      6.563406
  N      -2.101921     -4.243443      6.197043
  C      -3.106652     -5.299738      6.561434
  C      -2.611831     -6.353272      7.556384
  C      -3.786898     -7.139251      8.104079
  F      -3.322481     -8.246610      8.853697
  H      -5.792498      0.463680      0.397606
  H      -5.687378      0.689331      2.169129
  H      -6.311704     -0.831698      1.514052
  H      -3.403117      0.151258      1.314821
  H      -4.038884     -1.233194      0.404650
  H      -4.638601     -2.212362      2.525068
  H      -2.104204     -1.908565      1.628334
  H      -1.983736     -1.732826      4.657871
  H      -2.054304     -0.253567      3.664067
  H       0.003280     -0.962067      2.430125
  H       0.273465     -0.762901      4.197362
  H      -7.343972     -0.102840      3.525871
  H      -7.025576     -0.684502      5.173005
  H      -8.654654     -0.109678      4.743837
  H      -8.910450     -2.044292      3.145180
  H      -8.646284     -2.583511      4.814828
  H      -6.217177     -2.694903      4.151804
  H      -7.754546     -4.239789      2.194600
  H      -8.819331     -4.719556      4.355120
  H      -7.816366     -6.106312      3.868826
  H      -5.912930     -4.802609      5.107116
  H      -7.236238     -4.177477      6.164749
  H      -0.592195     -2.561059      7.696145
  H       0.748593     -3.689999      8.039366
  H      -0.872885     -3.996795      8.703601
  H      -0.099193     -4.016455      5.718613
  H      -0.381783     -5.463752      6.694483
  H      -2.210434     -4.255654      5.175079
  H      -3.947004     -4.787800      7.072386
  H      -1.903084     -7.054232      7.093183
  H      -2.089315     -5.849755      8.382017
  H      -4.403340     -6.527949      8.781390
  H      -4.425846     -7.529330      7.297442
  N      -4.166134     -2.970212      5.268183
  H      -4.182582     -1.962901      5.092712
  H      -4.189525     -3.120778      6.274574
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.931130126941
  N      -2.664496     -3.507535      2.850652
  C      -1.967572     -4.284051      1.823916
  C      -2.081726     -5.769379      2.118158
  N      -3.461327     -6.101837      2.559554
  C      -4.395951     -6.185678      1.408330
  C      -5.810900     -5.845996      1.852818
  N      -5.777981     -4.689103      2.746895
  Mo     -4.131054     -4.425540      3.873617
  N      -3.681412     -5.828836      5.320235
  C      -2.967805     -6.995026      4.793200
  C      -3.492628     -7.320510      3.404753
  H      -3.129768     -7.892448      5.420511
  H      -1.870665     -6.835731      4.762664
  H      -4.544203     -7.633209      3.480347
  H      -2.917608     -8.139807      2.936630
  H      -6.414023     -5.627175      0.950427
  H      -6.287657     -6.722516      2.337681
  H      -4.062400     -5.438445      0.675332
  H      -4.343487     -7.182672      0.936326
  H      -0.893698     -4.025702      1.801582
  H      -2.368185     -4.052967      0.814782
  H      -1.404821     -6.028485      2.943209
  H      -1.798220     -6.376800      1.240128
  C      -5.548395      0.038220      1.439862
  C      -4.157440     -0.581082      1.399896
  N      -3.944833     -1.436739      2.571037
  C      -2.603912     -2.064187      2.607624
  C      -1.729443     -1.355897      3.664769
  C      -0.241815     -1.399459      3.408269
  F       0.264100     -2.727424      3.452735
  C      -7.815071     -0.670792      4.318499
  C      -8.178844     -2.095762      3.914178
  N      -6.986514     -2.789270      3.440826
  C      -7.115885     -4.206328      3.094149
  C      -7.791175     -5.071108      4.201604
  C      -6.980092     -4.974783      5.472782
  F      -6.998883     -6.163893      6.230834
  C      -0.309064     -3.613168      7.838837
  C      -0.660265     -4.398849      6.576336
  N      -2.069679     -4.229052      6.196528
  C      -3.084917     -5.275439      6.555365
  C      -2.606193     -6.335517      7.552423
  C      -3.790639     -7.115582      8.087667
  F      -3.339819     -8.225238      8.841454
  H      -5.767537      0.580894      0.509152
  H      -5.659627      0.728725      2.289046
  H      -6.301111     -0.754086      1.568022
  H      -3.381377      0.203083      1.407082
  H      -4.032421     -1.137380      0.445058
  H      -4.646046     -2.187092      2.533961
  H      -2.119022     -1.905495      1.619934
  H      -1.957761     -1.785657      4.652250
  H      -2.012709     -0.289631      3.686720
  H       0.014811     -1.005325      2.410748
  H       0.310025     -0.835582      4.175741
  H      -7.373020     -0.120601      3.475045
  H      -7.073178     -0.680918      5.132344
  H      -8.699964     -0.125166      4.674950
  H      -8.919206     -2.080410      3.095157
  H      -8.673544     -2.597161      4.773648
  H      -6.233679     -2.701099      4.139659
  H      -7.750848     -4.273471      2.188745
  H      -8.829319     -4.735406      4.339398
  H      -7.818495     -6.122476      3.876409
  H      -5.933075     -4.805677      5.146865
  H      -7.275558     -4.168963      6.159987
  H      -0.565213     -2.551746      7.707996
  H       0.765787     -3.687748      8.065889
  H      -0.863407     -3.984545      8.713975
  H      -0.062028     -4.011812      5.736818
  H      -0.360855     -5.456161      6.709919
  H      -2.161520     -4.239327      5.173742
  H      -3.926264     -4.758556      7.059411
  H      -1.896542     -7.038496      7.093891
  H      -2.087208     -5.838063      8.384133
  H      -4.411198     -6.501575      8.758752
  H      -4.424075     -7.502137      7.274961
  N      -4.217344     -2.953332      5.222239
  H      -4.258795     -1.949521      5.030127
  H      -4.244653     -3.093101      6.231009
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.937767906870
  N      -2.673967     -3.511431      2.825087
  C      -1.981635     -4.286162      1.798257
  C      -2.082514     -5.768540      2.104754
  N      -3.455407     -6.106421      2.562868
  C      -4.400522     -6.203532      1.422942
  C      -5.813469     -5.868279      1.875660
  N      -5.777939     -4.703378      2.756262
  Mo     -4.125595     -4.421907      3.865327
  N      -3.654475     -5.805653      5.311096
  C      -2.946776     -6.981493      4.795831
  C      -3.479442     -7.317716      3.416446
  H      -3.106425     -7.870589      5.435061
  H      -1.849409     -6.825280      4.757166
  H      -4.530555     -7.629746      3.500685
  H      -2.908924     -8.140887      2.949506
  H      -6.425544     -5.661373      0.976354
  H      -6.281903     -6.742782      2.372037
  H      -4.077017     -5.461684      0.680187
  H      -4.346983     -7.203984      0.957795
  H      -0.910572     -4.019650      1.762686
  H      -2.392845     -4.063736      0.791452
  H      -1.396690     -6.016445      2.926283
  H      -1.802308     -6.382405      1.230007
  C      -5.523613      0.080083      1.442685
  C      -4.133777     -0.540742      1.420756
  N      -3.947712     -1.433640      2.568628
  C      -2.610930     -2.066220      2.597278
  C      -1.734617     -1.370946      3.660740
  C      -0.246572     -1.418008      3.405850
  F       0.254308     -2.747482      3.448489
  C      -7.855750     -0.683323      4.307195
  C      -8.196207     -2.112436      3.898398
  N      -6.991748     -2.798335      3.444245
  C      -7.114858     -4.216376      3.102225
  C      -7.795178     -5.077333      4.207406
  C      -7.004990     -4.975507      5.490870
  F      -7.043661     -6.161184      6.255890
  C      -0.271837     -3.639233      7.856882
  C      -0.623356     -4.414407      6.588247
  N      -2.027655     -4.226682      6.198130
  C      -3.059672     -5.258592      6.551189
  C      -2.604122     -6.330181      7.549219
  C      -3.803179     -7.097066      8.070993
  F      -3.373205     -8.212056      8.828006
  H      -5.714977      0.657004      0.526724
  H      -5.659364      0.737445      2.313991
  H      -6.281774     -0.713802      1.517187
  H      -3.357759      0.241934      1.472020
  H      -3.983382     -1.067200      0.452704
  H      -4.656653     -2.174980      2.504037
  H      -2.127202     -1.902178      1.609141
  H      -1.971150     -1.801913      4.645752
  H      -2.011331     -0.302599      3.689665
  H       0.012893     -1.020779      2.410349
  H       0.305501     -0.856684      4.175201
  H      -7.404732     -0.127648      3.472873
  H      -7.129052     -0.683688      5.134816
  H      -8.752847     -0.147766      4.648018
  H      -8.923972     -2.106957      3.067931
  H      -8.700026     -2.616858      4.750795
  H      -6.247278     -2.705056      4.151496
  H      -7.745992     -4.289439      2.194206
  H      -8.835992     -4.745136      4.333869
  H      -7.818747     -6.129804      3.885569
  H      -5.950279     -4.807456      5.198500
  H      -7.315236     -4.163808      6.165207
  H      -0.513337     -2.574056      7.729296
  H       0.799813     -3.729305      8.093058
  H      -0.838414     -4.007495      8.725539
  H      -0.013176     -4.031546      5.755472
  H      -0.337730     -5.476044      6.717922
  H      -2.101810     -4.229048      5.175924
  H      -3.897646     -4.732825      7.051444
  H      -1.898046     -7.039147      7.094792
  H      -2.085910     -5.843563      8.387947
  H      -4.423793     -6.476344      8.735871
  H      -4.433251     -7.475521      7.251821
  N      -4.257348     -2.932593      5.189749
  H      -4.318109     -1.931858      4.985571
  H      -4.284985     -3.066357      6.198684
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.943339820031
  N      -2.686454     -3.508221      2.800656
  C      -1.996946     -4.278778      1.774504
  C      -2.085018     -5.758902      2.092496
  N      -3.451493     -6.101830      2.564415
  C      -4.406936     -6.209313      1.433058
  C      -5.818376     -5.885496      1.896546
  N      -5.783367     -4.717452      2.770823
  Mo     -4.120792     -4.421113      3.857694
  N      -3.627697     -5.784007      5.303238
  C      -2.927025     -6.968375      4.795178
  C      -3.467215     -7.308436      3.422515
  H      -3.083953     -7.851789      5.441486
  H      -1.829302     -6.813603      4.748869
  H      -4.517584     -7.620553      3.514649
  H      -2.900032     -8.133800      2.955129
  H      -6.441991     -5.688751      1.002787
  H      -6.272830     -6.763370      2.400336
  H      -4.098256     -5.467863      0.683445
  H      -4.351010     -7.210976      0.970133
  H      -0.928373     -4.005229      1.725492
  H      -2.419405     -4.064854      0.769885
  H      -1.390923     -5.995426      2.911238
  H      -1.806653     -6.376867      1.220259
  C      -5.498765      0.107054      1.386531
  C      -4.105005     -0.504312      1.409891
  N      -3.958355     -1.432777      2.535197
  C      -2.620851     -2.061434      2.580829
  C      -1.762855     -1.361785      3.657357
  C      -0.269678     -1.412606      3.430065
  F       0.226605     -2.743014      3.496488
  C      -7.879942     -0.694447      4.313778
  C      -8.208612     -2.124322      3.898134
  N      -6.996836     -2.808356      3.460971
  C      -7.118361     -4.225607      3.118046
  C      -7.799753     -5.091958      4.219764
  C      -7.027219     -4.990171      5.513343
  F      -7.083257     -6.177948      6.276359
  C      -0.224248     -3.698561      7.873028
  C      -0.585244     -4.451883      6.593847
  N      -1.986128     -4.234367      6.198904
  C      -3.037359     -5.246077      6.548382
  C      -2.605543     -6.321776      7.554433
  C      -3.819628     -7.070548      8.068703
  F      -3.409964     -8.183249      8.839470
  H      -5.646126      0.718628      0.485046
  H      -5.682509      0.728163      2.275175
  H      -6.255977     -0.691491      1.388705
  H      -3.339691      0.282802      1.521512
  H      -3.905072     -0.998770      0.433997
  H      -4.664880     -2.172425      2.433505
  H      -2.123333     -1.896387      1.598557
  H      -2.019774     -1.783175      4.640588
  H      -2.039036     -0.292819      3.675544
  H       0.007727     -1.025563      2.435445
  H       0.269154     -0.843648      4.203307
  H      -7.417656     -0.134524      3.488799
  H      -7.167791     -0.693132      5.153987
  H      -8.785544     -0.164317      4.640617
  H      -8.925389     -2.120769      3.057952
  H      -8.722808     -2.629846      4.743753
  H      -6.258984     -2.717735      4.177294
  H      -7.749622     -4.299806      2.209664
  H      -8.844199     -4.768683      4.340688
  H      -7.816951     -6.143352      3.894039
  H      -5.964296     -4.819409      5.254100
  H      -7.358062     -4.179445      6.179620
  H      -0.443432     -2.627290      7.756543
  H       0.844107     -3.814495      8.112662
  H      -0.803156     -4.065430      8.733985
  H       0.036069     -4.072412      5.767981
  H      -0.321551     -5.520864      6.711658
  H      -2.042784     -4.224645      5.176763
  H      -3.867023     -4.706231      7.046136
  H      -1.903088     -7.040777      7.110840
  H      -2.089343     -5.839634      8.397007
  H      -4.439784     -6.435988      8.720904
  H      -4.445660     -7.449009      7.246453
  N      -4.281238     -2.908572      5.180170
  H      -4.351687     -1.909944      4.970451
  H      -4.300321     -3.041668      6.188408
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.950485877017
  N      -2.700774     -3.509965      2.767184
  C      -2.014973     -4.281542      1.737577
  C      -2.086085     -5.760693      2.070659
  N      -3.445217     -6.109337      2.561945
  C      -4.412042     -6.238267      1.441068
  C      -5.821835     -5.924578      1.918864
  N      -5.789204     -4.743604      2.777706
  Mo     -4.119094     -4.419912      3.843726
  N      -3.600876     -5.757490      5.295054
  C      -2.903458     -6.951666      4.799818
  C      -3.448277     -7.309193      3.431660
  H      -3.057100     -7.825400      5.459118
  H      -1.806084     -6.796086      4.747482
  H      -4.496574     -7.625579      3.532377
  H      -2.880975     -8.136731      2.967938
  H      -6.458034     -5.746496      1.030112
  H      -6.260579     -6.801484      2.438426
  H      -4.120117     -5.502596      0.679138
  H      -4.350849     -7.244103      0.987982
  H      -0.948597     -3.999268      1.674253
  H      -2.448813     -4.079793      0.734951
  H      -1.381869     -5.981870      2.884805
  H      -1.811016     -6.386478      1.202905
  C      -5.474313      0.194453      1.473735
  C      -4.087751     -0.433650      1.461360
  N      -3.945824     -1.411124      2.543404
  C      -2.617665     -2.061172      2.564704
  C      -1.736899     -1.389202      3.637353
  C      -0.248538     -1.472220      3.393745
  F       0.217637     -2.814035      3.449527
  C      -7.923634     -0.718102      4.263698
  C      -8.237090     -2.155084      3.864255
  N      -7.016235     -2.833440      3.447903
  C      -7.126059     -4.254229      3.121142
  C      -7.804243     -5.120696      4.224160
  C      -7.051622     -5.005314      5.529604
  F      -7.119105     -6.191161      6.297132
  C      -0.200010     -3.716195      7.898024
  C      -0.558003     -4.457668      6.611093
  N      -1.951780     -4.222315      6.201040
  C      -3.018256     -5.216623      6.542919
  C      -2.609585     -6.292291      7.557924
  C      -3.836982     -7.027966      8.058684
  F      -3.446880     -8.136144      8.845804
  H      -5.616081      0.851784      0.604326
  H      -5.644035      0.774822      2.392130
  H      -6.245219     -0.590969      1.439479
  H      -3.315043      0.341496      1.602886
  H      -3.894827     -0.887391      0.464359
  H      -4.665957     -2.134150      2.421899
  H      -2.125714     -1.894270      1.579811
  H      -1.995979     -1.810466      4.620449
  H      -1.989059     -0.314546      3.666215
  H       0.026310     -1.087948      2.397334
  H       0.311452     -0.917852      4.162416
  H      -7.458411     -0.165762      3.434910
  H      -7.220210     -0.699307      5.111004
  H      -8.836757     -0.191148      4.574274
  H      -8.946771     -2.168574      3.018246
  H      -8.755314     -2.653810      4.711589
  H      -6.285529     -2.728683      4.169171
  H      -7.756101     -4.340356      2.212746
  H      -8.854401     -4.811662      4.334070
  H      -7.807202     -6.173840      3.903124
  H      -5.983440     -4.829375      5.304070
  H      -7.405258     -4.193500      6.183124
  H      -0.403060     -2.641491      7.784816
  H       0.863941     -3.848718      8.148429
  H      -0.793046     -4.079146      8.750871
  H       0.076516     -4.081909      5.793860
  H      -0.309737     -5.530540      6.724532
  H      -1.989035     -4.205835      5.176450
  H      -3.845222     -4.664841      7.030723
  H      -1.906143     -7.019119      7.128685
  H      -2.101292     -5.810961      8.405596
  H      -4.462888     -6.382860      8.694786
  H      -4.453094     -7.409967      7.230522
  N      -4.319451     -2.888756      5.147130
  H      -4.407112     -1.894861      4.925538
  H      -4.333887     -3.014988      6.158679
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.954096847888
  N      -2.708570     -3.511813      2.738500
  C      -2.023070     -4.286416      1.712917
  C      -2.081344     -5.761968      2.066172
  N      -3.437584     -6.110452      2.561118
  C      -4.406049     -6.249191      1.443638
  C      -5.815447     -5.949353      1.929989
  N      -5.788979     -4.763300      2.779663
  Mo     -4.113756     -4.420217      3.825032
  N      -3.580390     -5.727914      5.284565
  C      -2.892079     -6.931967      4.802896
  C      -3.443533     -7.301828      3.440273
  H      -3.046283     -7.795991      5.473939
  H      -1.794430     -6.780068      4.744648
  H      -4.493020     -7.612004      3.547421
  H      -2.882727     -8.136971      2.981984
  H      -6.460487     -5.784578      1.045147
  H      -6.239636     -6.828917      2.457582
  H      -4.125434     -5.513263      0.677775
  H      -4.337975     -7.255501      0.992736
  H      -0.958004     -3.997868      1.640429
  H      -2.462211     -4.099500      0.709319
  H      -1.376371     -5.965630      2.883943
  H      -1.801218     -6.398476      1.207862
  C      -5.452245      0.263851      1.546046
  C      -4.076029     -0.384847      1.499161
  N      -3.937835     -1.400443      2.544496
  C      -2.616398     -2.064019      2.546229
  C      -1.717946     -1.408631      3.610883
  C      -0.234847     -1.519304      3.350915
  F       0.204785     -2.870184      3.401595
  C      -7.961416     -0.751056      4.250203
  C      -8.254539     -2.192719      3.856307
  N      -7.024967     -2.856530      3.446229
  C      -7.124882     -4.276965      3.123223
  C      -7.797700     -5.150361      4.223292
  C      -7.062857     -5.025526      5.539015
  F      -7.139440     -6.212643      6.305955
  C      -0.179282     -3.741283      7.918373
  C      -0.535520     -4.469501      6.623353
  N      -1.921220     -4.212044      6.197481
  C      -3.006519     -5.183801      6.532166
  C      -2.627746     -6.256957      7.560563
  C      -3.872363     -6.972627      8.047219
  F      -3.508608     -8.072644      8.857537
  H      -5.587264      0.956667      0.703775
  H      -5.600645      0.813823      2.486321
  H      -6.240706     -0.503353      1.488104
  H      -3.293854      0.376883      1.660889
  H      -3.893397     -0.806845      0.486264
  H      -4.668195     -2.110792      2.411240
  H      -2.128455     -1.898000      1.559085
  H      -1.976507     -1.825271      4.596399
  H      -1.951477     -0.329964      3.643316
  H       0.035405     -1.141224      2.350893
  H       0.344438     -0.974856      4.112176
  H      -7.504467     -0.196376      3.418624
  H      -7.259878     -0.718449      5.098569
  H      -8.882705     -0.236215      4.556815
  H      -8.963248     -2.219165      3.009917
  H      -8.768052     -2.694538      4.704862
  H      -6.297347     -2.745064      4.169460
  H      -7.756205     -4.367854      2.216005
  H      -8.853653     -4.858228      4.325486
  H      -7.785017     -6.203366      3.901489
  H      -5.991364     -4.842930      5.344925
  H      -7.439399     -4.215964      6.182814
  H      -0.362537     -2.662787      7.808603
  H       0.879303     -3.894088      8.179596
  H      -0.787991     -4.098294      8.762433
  H       0.113393     -4.099371      5.815325
  H      -0.306254     -5.546825      6.732055
  H      -1.937805     -4.189742      5.170709
  H      -3.828286     -4.614787      7.007462
  H      -1.925546     -6.996088      7.150464
  H      -2.127928     -5.775057      8.412671
  H      -4.503308     -6.311242      8.661153
  H      -4.476982     -7.360713      7.213336
  N      -4.351106     -2.868348      5.110796
  H      -4.447680     -1.879819      4.875176
  H      -4.361447     -2.986146      6.125216
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.957176804998
  N      -2.721389     -3.510036      2.709683
  C      -2.041778     -4.286446      1.682053
  C      -2.084400     -5.758790      2.050803
  N      -3.434871     -6.111742      2.557054
  C      -4.412078     -6.262988      1.447582
  C      -5.819466     -5.977868      1.948556
  N      -5.794573     -4.784651      2.787306
  Mo     -4.111611     -4.423438      3.810029
  N      -3.559460     -5.709025      5.273894
  C      -2.874028     -6.918190      4.801278
  C      -3.431008     -7.297820      3.443749
  H      -3.026334     -7.776166      5.480184
  H      -1.776591     -6.766416      4.738191
  H      -4.478531     -7.611466      3.558813
  H      -2.869961     -8.133945      2.987481
  H      -6.478125     -5.828444      1.070981
  H      -6.225069     -6.858963      2.488115
  H      -4.147975     -5.525774      0.677292
  H      -4.337487     -7.269710      0.998224
  H      -0.980049     -3.991598      1.593630
  H      -2.494208     -4.112436      0.682119
  H      -1.373200     -5.946280      2.867065
  H      -1.803623     -6.402494      1.197956
  C      -5.436309      0.296723      1.551682
  C      -4.053406     -0.337839      1.518190
  N      -3.939490     -1.399850      2.517692
  C      -2.619200     -2.061759      2.525521
  C      -1.729712     -1.407832      3.599565
  C      -0.243139     -1.542138      3.370382
  F       0.179939     -2.896526      3.460824
  C      -7.964071     -0.767446      4.255721
  C      -8.254269     -2.210568      3.865186
  N      -7.023146     -2.874442      3.460007
  C      -7.126641     -4.293187      3.134595
  C      -7.792069     -5.173352      4.233200
  C      -7.065249     -5.051194      5.554625
  F      -7.148204     -6.245869      6.311633
  C      -0.155028     -3.771442      7.924178
  C      -0.512726     -4.486924      6.622434
  N      -1.892776     -4.209848      6.187088
  C      -2.995745     -5.159973      6.519992
  C      -2.648013     -6.225976      7.567019
  C      -3.908652     -6.927746      8.032498
  F      -3.571186     -8.011561      8.875565
  H      -5.544993      1.038214      0.747643
  H      -5.622131      0.789774      2.516818
  H      -6.216597     -0.469069      1.418363
  H      -3.286184      0.423690      1.741522
  H      -3.832020     -0.709494      0.493199
  H      -4.665634     -2.104558      2.340280
  H      -2.123157     -1.894110      1.541900
  H      -2.012868     -1.807942      4.584821
  H      -1.948418     -0.325588      3.615847
  H       0.050130     -1.190399      2.367151
  H       0.328661     -0.987036      4.129665
  H      -7.504832     -0.215717      3.423462
  H      -7.266289     -0.731183      5.107028
  H      -8.887471     -0.252406      4.556294
  H      -8.961824     -2.239776      3.017718
  H      -8.769238     -2.710703      4.714150
  H      -6.296609     -2.765827      4.185967
  H      -7.763467     -4.380913      2.230454
  H      -8.851809     -4.894322      4.334871
  H      -7.768935     -6.224720      3.906637
  H      -5.991128     -4.861545      5.381462
  H      -7.457760     -4.248465      6.197707
  H      -0.320709     -2.689570      7.818811
  H       0.899244     -3.942411      8.191747
  H      -0.775092     -4.123378      8.762042
  H       0.146162     -4.119883      5.821093
  H      -0.298617     -5.568065      6.724649
  H      -1.897294     -4.181161      5.160846
  H      -3.813214     -4.571961      6.978883
  H      -1.941090     -6.974504      7.182493
  H      -2.165361     -5.738524      8.425797
  H      -4.554371     -6.251304      8.613992
  H      -4.491087     -7.331635      7.190306
  N      -4.376624     -2.855460      5.084070
  H      -4.470278     -1.870465      4.834200
  H      -4.376524     -2.961953      6.098683
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.959864735227
  N      -2.737815     -3.510308      2.674341
  C      -2.062802     -4.290799      1.645972
  C      -2.090824     -5.759949      2.030509
  N      -3.435380     -6.117356      2.550052
  C      -4.421829     -6.285966      1.450479
  C      -5.826194     -6.012607      1.966677
  N      -5.803732     -4.808164      2.789533
  Mo     -4.114446     -4.423568      3.790513
  N      -3.543410     -5.687414      5.261127
  C      -2.856380     -6.899708      4.799760
  C      -3.416543     -7.295796      3.447837
  H      -3.005467     -7.750320      5.488491
  H      -1.759518     -6.745963      4.732982
  H      -4.460322     -7.618054      3.571264
  H      -2.850597     -8.130785      2.995791
  H      -6.498776     -5.882597      1.096612
  H      -6.212755     -6.892027      2.522283
  H      -4.174479     -5.550313      0.673335
  H      -4.340461     -7.294585      1.006423
  H      -1.004296     -3.989300      1.543965
  H      -2.526488     -4.130612      0.649140
  H      -1.373084     -5.931446      2.844487
  H      -1.810502     -6.411647      1.183532
  C      -5.392551      0.360983      1.585880
  C      -4.008950     -0.272713      1.560019
  N      -3.927426     -1.390965      2.498135
  C      -2.614289     -2.062662      2.505669
  C      -1.722051     -1.429490      3.588962
  C      -0.236583     -1.601594      3.379425
  F       0.154237     -2.964444      3.487296
  C      -7.994374     -0.802439      4.265880
  C      -8.274375     -2.247945      3.875351
  N      -7.039057     -2.902506      3.467717
  C      -7.135551     -4.320951      3.143160
  C      -7.787777     -5.205336      4.245375
  C      -7.066190     -5.070703      5.569146
  F      -7.148320     -6.265871      6.327321
  C      -0.143378     -3.772531      7.923042
  C      -0.499427     -4.485582      6.619547
  N      -1.872850     -4.196208      6.172554
  C      -2.990187     -5.126902      6.504047
  C      -2.668397     -6.182233      7.569967
  C      -3.939654     -6.879878      8.011917
  F      -3.622756     -7.941424      8.890585
  H      -5.469894      1.159521      0.834438
  H      -5.614507      0.784189      2.576299
  H      -6.167779     -0.389784      1.367133
  H      -3.251047      0.474589      1.852625
  H      -3.752391     -0.582633      0.522546
  H      -4.652966     -2.079954      2.266584
  H      -2.112106     -1.891523      1.524956
  H      -2.028214     -1.820430      4.571010
  H      -1.912922     -0.341822      3.600821
  H       0.077046     -1.266917      2.376466
  H       0.339304     -1.052667      4.140048
  H      -7.539857     -0.247748      3.432861
  H      -7.296329     -0.760905      5.116653
  H      -8.921110     -0.293476      4.566774
  H      -8.984274     -2.282371      3.029881
  H      -8.783841     -2.752507      4.725264
  H      -6.311522     -2.789969      4.192752
  H      -7.778794     -4.411816      2.243500
  H      -8.852217     -4.944050      4.346182
  H      -7.748099     -6.257354      3.922552
  H      -5.991787     -4.873287      5.407701
  H      -7.472878     -4.269692      6.205684
  H      -0.294417     -2.688814      7.814320
  H       0.906583     -3.956154      8.199001
  H      -0.773751     -4.114736      8.757073
  H       0.168365     -4.124448      5.822963
  H      -0.296427     -5.568871      6.722774
  H      -1.868592     -4.165289      5.146754
  H      -3.805769     -4.522069      6.943504
  H      -1.951403     -6.934319      7.211553
  H      -2.207802     -5.685362      8.435464
  H      -4.607031     -6.193802      8.556580
  H      -4.493393     -7.307082      7.162128
  N      -4.407151     -2.841982      5.044521
  H      -4.492175     -1.861423      4.774067
  H      -4.397184     -2.930178      6.060669
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.961974958546
  N      -2.746630     -3.504213      2.648816
  C      -2.074754     -4.288639      1.622027
  C      -2.092231     -5.754544      2.017656
  N      -3.431643     -6.114453      2.548890
  C      -4.427013     -6.294460      1.458591
  C      -5.828412     -6.032048      1.988365
  N      -5.807386     -4.821949      2.802617
  Mo     -4.109227     -4.420497      3.782402
  N      -3.524198     -5.673946      5.253767
  C      -2.837150     -6.888655      4.798937
  C      -3.399715     -7.290200      3.450878
  H      -2.985738     -7.735898      5.491860
  H      -1.740486     -6.734235      4.730388
  H      -4.440086     -7.620311      3.580551
  H      -2.829284     -8.121827      2.998878
  H      -6.513229     -5.914911      1.126134
  H      -6.198073     -6.911968      2.553971
  H      -4.194918     -5.557535      0.678091
  H      -4.340730     -7.303233      1.015827
  H      -1.019569     -3.982663      1.507285
  H      -2.548733     -4.139833      0.628460
  H      -1.369265     -5.913566      2.829812
  H      -1.813238     -6.411783      1.174653
  C      -5.376172      0.387832      1.578155
  C      -3.985040     -0.229553      1.581101
  N      -3.929314     -1.393044      2.463246
  C      -2.615696     -2.058073      2.478298
  C      -1.733814     -1.418511      3.565902
  C      -0.246186     -1.596573      3.373916
  F       0.141600     -2.958430      3.503106
  C      -8.021155     -0.815243      4.256524
  C      -8.289258     -2.267138      3.879933
  N      -7.048700     -2.916159      3.478275
  C      -7.139128     -4.335683      3.160391
  C      -7.781408     -5.221019      4.269096
  C      -7.064457     -5.082290      5.595184
  F      -7.151077     -6.279618      6.350934
  C      -0.118729     -3.819724      7.938904
  C      -0.478123     -4.521593      6.630271
  N      -1.842806     -4.206905      6.173216
  C      -2.980997     -5.113653      6.498388
  C      -2.692174     -6.165103      7.578601
  C      -3.977121     -6.853294      7.995158
  F      -3.687624     -7.894325      8.907067
  H      -5.424362      1.235365      0.879746
  H      -5.652230      0.741257      2.582170
  H      -6.130541     -0.351757      1.268449
  H      -3.251364      0.510897      1.944214
  H      -3.679256     -0.482397      0.541274
  H      -4.641978     -2.074650      2.178728
  H      -2.107411     -1.887911      1.499069
  H      -2.052392     -1.799849      4.547556
  H      -1.920153     -0.329830      3.565863
  H       0.078371     -1.276150      2.369785
  H       0.323218     -1.038976      4.133019
  H      -7.568656     -0.266317      3.418843
  H      -7.325640     -0.759903      5.108443
  H      -8.952377     -0.309673      4.549329
  H      -8.999816     -2.314815      3.035493
  H      -8.794278     -2.767631      4.735157
  H      -6.320498     -2.795591      4.202798
  H      -7.787940     -4.432412      2.264973
  H      -8.848659     -4.971706      4.370679
  H      -7.731692     -6.273416      3.949318
  H      -5.988567     -4.881034      5.445424
  H      -7.482512     -4.284080      6.227928
  H      -0.246283     -2.732793      7.831768
  H       0.925097     -4.025758      8.222070
  H      -0.762051     -4.150794      8.767259
  H       0.201383     -4.168242      5.840461
  H      -0.294862     -5.608951      6.729918
  H      -1.830324     -4.166944      5.149655
  H      -3.790928     -4.490002      6.921176
  H      -1.970498     -6.922854      7.242166
  H      -2.250674     -5.665317      8.452326
  H      -4.661635     -6.155763      8.502782
  H      -4.503750     -7.300066      7.138649
  N      -4.411593     -2.827558      5.030122
  H      -4.470494     -1.849175      4.743384
  H      -4.387905     -2.901546      6.045693
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.963769566110
  N      -2.764878     -3.500640      2.616493
  C      -2.097279     -4.288401      1.588796
  C      -2.100439     -5.751232      1.994635
  N      -3.431751     -6.117526      2.541736
  C      -4.436683     -6.315870      1.463851
  C      -5.834260     -6.061267      2.007286
  N      -5.816079     -4.840652      2.806017
  Mo     -4.114071     -4.415033      3.768308
  N      -3.511162     -5.656547      5.242327
  C      -2.816770     -6.869495      4.795543
  C      -3.377897     -7.287036      3.451648
  H      -2.960765     -7.711722      5.495562
  H      -1.721084     -6.709593      4.726021
  H      -4.411850     -7.633697      3.587837
  H      -2.795770     -8.111429      3.001644
  H      -6.530412     -5.961476      1.152004
  H      -6.188233     -6.937704      2.587657
  H      -4.219874     -5.581839      0.676172
  H      -4.344795     -7.326863      1.027286
  H      -1.046204     -3.975064      1.461713
  H      -2.582465     -4.151298      0.599089
  H      -1.369359     -5.897948      2.801907
  H      -1.824704     -6.413508      1.154583
  C      -5.336371      0.444844      1.622963
  C      -3.948408     -0.179778      1.621489
  N      -3.913055     -1.378183      2.455854
  C      -2.607976     -2.056355      2.460022
  C      -1.712500     -1.440574      3.550844
  C      -0.228558     -1.646780      3.359571
  F       0.135422     -3.015151      3.488194
  C      -8.056001     -0.843628      4.249640
  C      -8.312494     -2.301308      3.885912
  N      -7.069217     -2.940961      3.476621
  C      -7.149923     -4.362906      3.167794
  C      -7.781623     -5.247048      4.283315
  C      -7.073102     -5.090395      5.612024
  F      -7.160820     -6.282365      6.376886
  C      -0.116272     -3.817761      7.951858
  C      -0.469864     -4.520527      6.642168
  N      -1.826318     -4.196996      6.171425
  C      -2.978118     -5.088699      6.488108
  C      -2.710945     -6.134296      7.579888
  C      -4.001038     -6.826128      7.972418
  F      -3.729266     -7.842195      8.917519
  H      -5.368896      1.324674      0.964712
  H      -5.627982      0.752992      2.637245
  H      -6.088782     -0.274948      1.265890
  H      -3.216452      0.541955      2.023000
  H      -3.629239     -0.392312      0.576533
  H      -4.626059     -2.042007      2.134158
  H      -2.102389     -1.884691      1.478596
  H      -2.040178     -1.820929      4.529948
  H      -1.873735     -0.347930      3.557003
  H       0.102641     -1.332204      2.355754
  H       0.350686     -1.100004      4.119079
  H      -7.617844     -0.296055      3.403281
  H      -7.352004     -0.774788      5.093549
  H      -8.988886     -0.344645      4.548400
  H      -9.031238     -2.362269      3.049150
  H      -8.804192     -2.800967      4.749424
  H      -6.334516     -2.807737      4.192800
  H      -7.802658     -4.468835      2.276064
  H      -8.852780     -5.013275      4.380092
  H      -7.715186     -6.301670      3.973986
  H      -5.997379     -4.884651      5.469593
  H      -7.501685     -4.288861      6.233444
  H      -0.230848     -2.729893      7.839311
  H       0.922561     -4.033453      8.246116
  H      -0.770476     -4.138429      8.775653
  H       0.219639     -4.173295      5.857957
  H      -0.295028     -5.608907      6.745732
  H      -1.807990     -4.151895      5.149478
  H      -3.787921     -4.453791      6.893194
  H      -1.978485     -6.889525      7.261823
  H      -2.291389     -5.628568      8.461189
  H      -4.708594     -6.125114      8.442295
  H      -4.496613     -7.298481      7.111576
  N      -4.437511     -2.817470      4.997823
  H      -4.475624     -1.844092      4.689362
  H      -4.402074     -2.870711      6.014365
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.965316949741
  N      -2.779315     -3.491070      2.587855
  C      -2.115533     -4.281126      1.559701
  C      -2.103699     -5.740747      1.974803
  N      -3.426676     -6.113302      2.537574
  C      -4.441300     -6.326331      1.471848
  C      -5.834809     -6.081171      2.029296
  N      -5.819293     -4.854037      2.817915
  Mo     -4.111398     -4.407059      3.760384
  N      -3.490722     -5.640961      5.233026
  C      -2.790345     -6.851900      4.791084
  C      -3.351911     -7.279332      3.451100
  H      -2.929243     -7.691269      5.495569
  H      -1.695626     -6.686341      4.719483
  H      -4.379676     -7.641179      3.593751
  H      -2.759735     -8.095753      2.999989
  H      -6.542194     -5.995008      1.181819
  H      -6.172848     -6.956590      2.620365
  H      -4.240247     -5.593006      0.679242
  H      -4.344548     -7.338172      1.038327
  H      -1.068999     -3.960303      1.418476
  H      -2.613180     -4.155758      0.574543
  H      -1.364541     -5.875201      2.777109
  H      -1.831019     -6.407065      1.137016
  C      -5.332434      0.471126      1.653003
  C      -3.938700     -0.140643      1.652672
  N      -3.909150     -1.367313      2.444412
  C      -2.606605     -2.048429      2.438627
  C      -1.704860     -1.445055      3.531440
  C      -0.224378     -1.682389      3.350125
  F       0.111566     -3.056378      3.494848
  C      -8.085209     -0.852523      4.214060
  C      -8.330327     -2.318945      3.877937
  N      -7.082982     -2.954779      3.475108
  C      -7.154462     -4.380252      3.181177
  C      -7.778030     -5.260873      4.304658
  C      -7.077289     -5.094123      5.636450
  F      -7.171611     -6.282911      6.406094
  C      -0.099348     -3.850659      7.974669
  C      -0.450673     -4.544667      6.659667
  N      -1.797450     -4.202087      6.177356
  C      -2.967539     -5.073613      6.482526
  C      -2.729381     -6.116973      7.583727
  C      -4.029473     -6.802494      7.952356
  F      -3.784793     -7.793567      8.930963
  H      -5.361038      1.378841      1.033544
  H      -5.646833      0.731800      2.673735
  H      -6.070320     -0.239197      1.249928
  H      -3.220101      0.573331      2.089710
  H      -3.601540     -0.314530      0.606092
  H      -4.616083     -2.020866      2.090935
  H      -2.103180     -1.875870      1.455387
  H      -2.045520     -1.814777      4.510075
  H      -1.841577     -0.349103      3.532886
  H       0.118314     -1.384858      2.345000
  H       0.361471     -1.139685      4.107461
  H      -7.654486     -0.317242      3.355902
  H      -7.378627     -0.762285      5.053739
  H      -9.021044     -0.355351      4.506582
  H      -9.052030     -2.400589      3.045365
  H      -8.814528     -2.807372      4.752182
  H      -6.346256     -2.806359      4.187084
  H      -7.810107     -4.498058      2.292867
  H      -8.851848     -5.038219      4.398164
  H      -7.700470     -6.317046      4.003259
  H      -6.000464     -4.886650      5.504365
  H      -7.514853     -4.290598      6.248993
  H      -0.194810     -2.760785      7.863390
  H       0.932942     -4.083836      8.278559
  H      -0.766442     -4.162300      8.791445
  H       0.250751     -4.203628      5.883185
  H      -0.290775     -5.635580      6.761025
  H      -1.772389     -4.145862      5.157324
  H      -3.773125     -4.424442      6.871845
  H      -1.992552     -6.874809      7.282633
  H      -2.327730     -5.609693      8.472575
  H      -4.753547     -6.092618      8.382130
  H      -4.497219     -7.297927      7.089268
  N      -4.447311     -2.804177      4.981054
  H      -4.453308     -1.835919      4.653225
  H      -4.395714     -2.839320      5.997143
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.966645327257
  N      -2.798863     -3.482068      2.557744
  C      -2.138251     -4.274078      1.528716
  C      -2.108699     -5.730349      1.953633
  N      -3.422412     -6.111013      2.532223
  C      -4.446064     -6.340262      1.478533
  C      -5.835954     -6.104488      2.049132
  N      -5.824441     -4.871007      2.828031
  Mo     -4.112726     -4.400446      3.751350
  N      -3.472080     -5.624684      5.223482
  C      -2.763156     -6.832048      4.786028
  C      -3.324946     -7.272467      3.450055
  H      -2.894151     -7.668215      5.495855
  H      -1.669967     -6.658144      4.711386
  H      -4.345729     -7.650843      3.599460
  H      -2.721631     -8.080210      2.998220
  H      -6.553465     -6.032033      1.208962
  H      -6.158618     -6.978736      2.650472
  H      -4.260304     -5.608744      0.680440
  H      -4.343861     -7.353286      1.049102
  H      -1.096680     -3.944497      1.373311
  H      -2.648293     -4.161446      0.548206
  H      -1.361087     -5.851237      2.750377
  H      -1.838236     -6.400584      1.118259
  C      -5.321769      0.507109      1.684827
  C      -3.924024     -0.095832      1.687503
  N      -3.903807     -1.349384      2.436075
  C      -2.607146     -2.041050      2.418088
  C      -1.694623     -1.457533      3.512453
  C      -0.220489     -1.738174      3.341272
  F       0.076448     -3.119126      3.504747
  C      -8.106505     -0.867274      4.188725
  C      -8.344714     -2.339330      3.872694
  N      -7.094996     -2.972748      3.474359
  C      -7.160555     -4.400618      3.192087
  C      -7.777969     -5.277287      4.321849
  C      -7.085599     -5.100560      5.657101
  F      -7.186677     -6.285720      6.431714
  C      -0.088919     -3.868300      7.996276
  C      -0.435745     -4.556357      6.676832
  N      -1.773617     -4.200309      6.183189
  C      -2.958306     -5.055690      6.476329
  C      -2.744632     -6.095842      7.585676
  C      -4.052042     -6.778214      7.931910
  F      -3.832024     -7.743094      8.942304
  H      -5.344322      1.441454      1.106078
  H      -5.659888      0.719689      2.709162
  H      -6.045597     -0.189415      1.234816
  H      -3.217483      0.606706      2.160520
  H      -3.568793     -0.231733      0.641152
  H      -4.608765     -1.987586      2.052430
  H      -2.105924     -1.867374      1.433646
  H      -2.050448     -1.813686      4.490811
  H      -1.798152     -0.357993      3.509183
  H       0.135409     -1.462519      2.334531
  H       0.376326     -1.203021      4.095344
  H      -7.679535     -0.341814      3.322505
  H      -7.398565     -0.762483      5.025541
  H      -9.044039     -0.370217      4.476018
  H      -9.068471     -2.435395      3.043375
  H      -8.823785     -2.819190      4.754642
  H      -6.356739     -2.812899      4.182697
  H      -7.818461     -4.527783      2.306630
  H      -8.854104     -5.064043      4.411069
  H      -7.690220     -6.334834      4.027795
  H      -6.008066     -4.891590      5.534809
  H      -7.531036     -4.294559      6.260685
  H      -0.169737     -2.777175      7.885475
  H       0.937568     -4.114424      8.309649
  H      -0.767252     -4.172703      8.806414
  H       0.276001     -4.220373      5.907454
  H      -0.286914     -5.648922      6.777241
  H      -1.742608     -4.133448      5.164696
  H      -3.760974     -4.395175      6.850893
  H      -2.002348     -6.854444      7.300499
  H      -2.360874     -5.585904      8.480982
  H      -4.792420     -6.062027      8.321552
  H      -4.491829     -7.298139      7.068688
  N      -4.464753     -2.793935      4.961954
  H      -4.441631     -1.832250      4.614627
  H      -4.396587     -2.810384      5.977655
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.967756238367
  N      -2.818646     -3.473497      2.528049
  C      -2.161405     -4.267610      1.497963
  C      -2.113658     -5.720528      1.933059
  N      -3.418128     -6.109224      2.526914
  C      -4.450149     -6.353858      1.484827
  C      -5.836280     -6.127237      2.068391
  N      -5.828910     -4.888413      2.839005
  Mo     -4.113880     -4.394236      3.742693
  N      -3.453141     -5.608065      5.214526
  C      -2.736073     -6.811934      4.780824
  C      -3.299045     -7.265549      3.449209
  H      -2.858190     -7.644721      5.496210
  H      -1.644663     -6.629407      4.701842
  H      -4.313067     -7.658840      3.605760
  H      -2.685886     -8.065412      2.996759
  H      -6.563393     -6.067480      1.235574
  H      -6.143975     -7.000627      2.678882
  H      -4.278874     -5.624394      0.681591
  H      -4.342926     -7.368023      1.059433
  H      -1.124997     -3.929554      1.328137
  H      -2.683688     -4.167999      0.522381
  H      -1.357842     -5.827702      2.724058
  H      -1.845016     -6.394618      1.100186
  C      -5.312630      0.540738      1.719538
  C      -3.910312     -0.051902      1.728346
  N      -3.898708     -1.331699      2.431260
  C      -2.608325     -2.034175      2.398305
  C      -1.682941     -1.470377      3.492075
  C      -0.216380     -1.793412      3.327845
  F       0.043552     -3.179149      3.512393
  C      -8.129235     -0.881926      4.159837
  C      -8.360667     -2.359002      3.862192
  N      -7.107562     -2.990577      3.472796
  C      -7.166162     -4.420862      3.202692
  C      -7.778723     -5.292710      4.338566
  C      -7.094954     -5.105399      5.677172
  F      -7.203968     -6.285987      6.457658
  C      -0.077421     -3.887041      8.018208
  C      -0.420603     -4.568721      6.694319
  N      -1.749441     -4.198685      6.190254
  C      -2.947918     -5.038059      6.470770
  C      -2.758095     -6.075055      7.587405
  C      -4.072824     -6.752362      7.913797
  F      -3.877553     -7.691679      8.953181
  H      -5.329183      1.501631      1.185952
  H      -5.678268      0.700843      2.744052
  H      -6.018996     -0.138633      1.218364
  H      -3.218500      0.637786      2.239858
  H      -3.534497     -0.147586      0.684651
  H      -4.602433     -1.952718      2.018658
  H      -2.111049     -1.858306      1.412205
  H      -2.050745     -1.812102      4.471320
  H      -1.753969     -0.368316      3.483902
  H       0.149013     -1.541770      2.318281
  H       0.392827     -1.263898      4.075863
  H      -7.701006     -0.366374      3.288117
  H      -7.423955     -0.763913      4.997101
  H      -9.069319     -0.384306      4.437678
  H      -9.083329     -2.468607      3.033528
  H      -8.838338     -2.830132      4.749751
  H      -6.370215     -2.819035      4.179768
  H      -7.825364     -4.558214      2.319606
  H      -8.856856     -5.087585      4.423153
  H      -7.681922     -6.351631      4.052036
  H      -6.016559     -4.896214      5.564775
  H      -7.547358     -4.295975      6.270966
  H      -0.143813     -2.794822      7.908586
  H       0.943229     -4.146169      8.340149
  H      -0.766384     -4.184550      8.821818
  H       0.301038     -4.238446      5.931690
  H      -0.283409     -5.662922      6.793502
  H      -1.712380     -4.120565      5.173398
  H      -3.747127     -4.366580      6.831535
  H      -2.012266     -6.835659      7.317341
  H      -2.389866     -5.562800      8.487951
  H      -4.825892     -6.029595      8.264824
  H      -4.487644     -7.295583      7.052611
  N      -4.481009     -2.783917      4.944535
  H      -4.428917     -1.829609      4.578591
  H      -4.395180     -2.782565      5.959208
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.968648165987
  N      -2.840120     -3.464699      2.499852
  C      -2.185511     -4.260453      1.468791
  C      -2.119244     -5.710065      1.913073
  N      -3.414150     -6.107439      2.521795
  C      -4.454348     -6.367291      1.491495
  C      -5.836499     -6.150326      2.088440
  N      -5.833378     -4.906844      2.851526
  Mo     -4.115938     -4.388704      3.735311
  N      -3.433889     -5.591467      5.206302
  C      -2.708711     -6.791486      4.775177
  C      -3.273555     -7.258289      3.448289
  H      -2.820764     -7.620952      5.496088
  H      -1.619397     -6.599800      4.690531
  H      -4.280734     -7.665771      3.612398
  H      -2.651304     -8.050522      2.994945
  H      -6.573111     -6.102856      1.263284
  H      -6.128934     -7.023053      2.707492
  H      -4.297524     -5.640023      0.683348
  H      -4.342127     -7.382540      1.070059
  H      -1.154424     -3.913879      1.285070
  H      -2.719337     -4.173708      0.498193
  H      -1.355298     -5.804021      2.697879
  H      -1.852153     -6.387287      1.082187
  C      -5.303914      0.573009      1.748649
  C      -3.897197     -0.009204      1.771362
  N      -3.895540     -1.313493      2.428133
  C      -2.611992     -2.027174      2.379821
  C      -1.673405     -1.483196      3.472200
  C      -0.215803     -1.848339      3.313457
  F       0.007375     -3.237451      3.519090
  C      -8.147532     -0.895276      4.129682
  C      -8.374527     -2.376405      3.848595
  N      -7.118269     -3.008322      3.471258
  C      -7.171574     -4.440795      3.213390
  C      -7.781270     -5.307114      4.354805
  C      -7.106761     -5.109908      5.697016
  F      -7.225416     -6.285410      6.483695
  C      -0.065015     -3.905520      8.040787
  C      -0.405099     -4.580115      6.712261
  N      -1.725277     -4.196431      6.198967
  C      -2.936214     -5.021403      6.466189
  C      -2.768483     -6.056319      7.588277
  C      -4.089873     -6.728484      7.896568
  F      -3.917900     -7.645236      8.960146
  H      -5.313053      1.559265      1.263523
  H      -5.703065      0.677870      2.767838
  H      -5.988126     -0.085536      1.191909
  H      -3.223734      0.666530      2.323841
  H      -3.496127     -0.064918      0.734139
  H      -4.598618     -1.915703      1.987803
  H      -2.118993     -1.848670      1.392065
  H      -2.051456     -1.810002      4.452842
  H      -1.712367     -0.379634      3.459193
  H       0.156801     -1.621238      2.300785
  H       0.406702     -1.324469      4.054383
  H      -7.712907     -0.390090      3.254888
  H      -7.448242     -0.766353      4.970331
  H      -9.090115     -0.395270      4.394467
  H      -9.093821     -2.497500      3.018550
  H      -8.854315     -2.838337      4.739987
  H      -6.382966     -2.825767      4.177964
  H      -7.831164     -4.587728      2.332038
  H      -8.861049     -5.108332      4.434095
  H      -7.676948     -6.367387      4.075650
  H      -6.027302     -4.901727      5.594888
  H      -7.565097     -4.296313      6.280530
  H      -0.118103     -2.812347      7.933459
  H       0.950078     -4.177014      8.370117
  H      -0.763622     -4.197353      8.838048
  H       0.325799     -4.255323      5.956092
  H      -0.279146     -5.675844      6.809500
  H      -1.682269     -4.105706      5.184009
  H      -3.732153     -4.340433      6.814790
  H      -2.020198     -6.819157      7.331688
  H      -2.413890     -5.542741      8.493569
  H      -4.852522     -6.000018      8.212953
  H      -4.483027     -7.291830      7.038120
  N      -4.498548     -2.775567      4.930024
  H      -4.420608     -1.828905      4.547216
  H      -4.394030     -2.758197      5.943038
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.969331843403
  N      -2.861676     -3.454675      2.473966
  C      -2.209786     -4.251306      1.441427
  C      -2.124398     -5.697533      1.893850
  N      -3.409273     -6.104236      2.517107
  C      -4.457664     -6.378689      1.498966
  C      -5.835301     -6.171961      2.110215
  N      -5.836147     -4.924557      2.866492
  Mo     -4.116964     -4.382956      3.729967
  N      -3.412675     -5.574675      5.198889
  C      -2.679906     -6.770603      4.768839
  C      -3.247367     -7.249682      3.446919
  H      -2.781071     -7.597053      5.494809
  H      -1.592960     -6.569575      4.677333
  H      -4.247647     -7.670654      3.618834
  H      -2.616904     -8.034437      2.991996
  H      -6.581665     -6.136378      1.293346
  H      -6.111827     -7.044251      2.737341
  H      -4.315576     -5.653442      0.686330
  H      -4.340657     -7.394831      1.081017
  H      -1.184355     -3.896231      1.243373
  H      -2.755248     -4.177144      0.476244
  H      -1.352269     -5.778418      2.672035
  H      -1.858609     -6.377078      1.064362
  C      -5.299600      0.598942      1.767288
  C      -3.888641      0.027853      1.810674
  N      -3.894782     -1.295753      2.428362
  C      -2.617725     -2.019096      2.362933
  C      -1.665137     -1.492972      3.451754
  C      -0.216885     -1.895561      3.294670
  F      -0.025460     -3.286373      3.519744
  C      -8.163501     -0.906637      4.100439
  C      -8.386123     -2.391024      3.832643
  N      -7.126129     -3.023764      3.470542
  C      -7.175129     -4.458065      3.224503
  C      -7.784577     -5.318300      4.370433
  C      -7.120678     -5.112202      5.716831
  F      -7.252093     -6.282025      6.509856
  C      -0.050417     -3.931518      8.067905
  C      -0.388017     -4.596055      6.733475
  N      -1.698983     -4.196376      6.211661
  C      -2.922442     -5.006827      6.463411
  C      -2.778133     -6.041179      7.589250
  C      -4.107175     -6.706096      7.878857
  F      -3.960139     -7.604237      8.962008
  H      -5.302839      1.605420      1.325814
  H      -5.733352      0.654572      2.776180
  H      -5.958640     -0.040098      1.159678
  H      -3.236031      0.692615      2.399938
  H      -3.461207      0.005294      0.782793
  H      -4.598804     -1.881023      1.967297
  H      -2.130940     -1.837644      1.372699
  H      -2.049291     -1.805813      4.434782
  H      -1.675604     -0.388926      3.434287
  H       0.158499     -1.691256      2.278273
  H       0.419377     -1.376222      4.026973
  H      -7.717889     -0.410815      3.225718
  H      -7.474129     -0.768686      4.947801
  H      -9.109299     -0.404170      4.348533
  H      -9.099394     -2.521879      2.998854
  H      -8.871150     -2.844743      4.725558
  H      -6.394393     -2.830666      4.178421
  H      -7.833989     -4.613812      2.344031
  H      -8.865711     -5.124039      4.443268
  H      -7.674257     -6.379892      4.098308
  H      -6.039781     -4.906985      5.626216
  H      -7.583927     -4.293425      6.289175
  H      -0.089515     -2.837310      7.965329
  H       0.958749     -4.216823      8.403771
  H      -0.758753     -4.218814      8.858118
  H       0.352592     -4.276769      5.984404
  H      -0.274733     -5.693518      6.826767
  H      -1.649025     -4.090308      5.198939
  H      -3.714800     -4.316776      6.800770
  H      -2.029161     -6.807610      7.345693
  H      -2.436047     -5.527926      8.499550
  H      -4.875820     -5.971326      8.164207
  H      -4.481795     -7.285077      7.022463
  N      -4.514593     -2.767974      4.920291
  H      -4.414530     -1.828415      4.523342
  H      -4.390447     -2.737336      5.931066
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.969888394678
  N      -2.883482     -3.443496      2.450242
  C      -2.233710     -4.240532      1.416450
  C      -2.128745     -5.683023      1.876605
  N      -3.403532     -6.099445      2.513165
  C      -4.459867     -6.387562      1.507283
  C      -5.832407     -6.192162      2.133926
  N      -5.837230     -4.941714      2.884280
  Mo     -4.116786     -4.377270      3.726567
  N      -3.389172     -5.557581      5.192198
  C      -2.649999     -6.749479      4.761895
  C      -3.221259     -7.239739      3.445298
  H      -2.739616     -7.573036      5.492603
  H      -1.565663     -6.539304      4.662113
  H      -4.214802     -7.673059      3.625284
  H      -2.583836     -8.017508      2.988111
  H      -6.588922     -6.168280      1.326127
  H      -6.091901     -7.064400      2.768588
  H      -4.333082     -5.663813      0.690847
  H      -4.338055     -7.404224      1.091974
  H      -1.214174     -3.876883      1.204127
  H      -2.790227     -4.179080      0.456662
  H      -1.349105     -5.750180      2.648564
  H      -1.863136     -6.364486      1.048517
  C      -5.295333      0.622998      1.770172
  C      -3.881989      0.060427      1.841424
  N      -3.896425     -1.277275      2.429173
  C      -2.625971     -2.009932      2.346907
  C      -1.659744     -1.498404      3.430394
  C      -0.219606     -1.929577      3.271097
  F      -0.050490     -3.320312      3.513727
  C      -8.181182     -0.918922      4.076012
  C      -8.396891     -2.406030      3.817668
  N      -7.132056     -3.037739      3.471938
  C      -7.176936     -4.473343      3.236431
  C      -7.788566     -5.327445      4.385601
  C      -7.137458     -5.111855      5.736867
  F      -7.285504     -6.274485      6.537406
  C      -0.032405     -3.969027      8.099792
  C      -0.369042     -4.619886      6.758193
  N      -1.669655     -4.200205      6.228590
  C      -2.906539     -4.994449      6.462376
  C      -2.788263     -6.029146      7.590891
  C      -4.126196     -6.684247      7.860627
  F      -4.006533     -7.566829      8.959854
  H      -5.291631      1.644713      1.365546
  H      -5.763704      0.638622      2.764880
  H      -5.928097      0.002029      1.117473
  H      -3.251507      0.717223      2.462716
  H      -3.426826      0.062040      0.825338
  H      -4.603627     -1.847717      1.954543
  H      -2.146201     -1.825748      1.353914
  H      -2.045419     -1.799929      4.416590
  H      -1.648106     -0.394559      3.409192
  H       0.153869     -1.744865      2.250359
  H       0.429298     -1.411907      3.993337
  H      -7.722997     -0.430128      3.203903
  H      -7.504397     -0.772781      4.932078
  H      -9.131378     -0.416116      4.305770
  H      -9.102429     -2.545747      2.978754
  H      -8.888078     -2.854044      4.710192
  H      -6.405041     -2.834467      4.181947
  H      -7.833995     -4.636963      2.355982
  H      -8.871004     -5.137054      4.450195
  H      -7.672474     -6.390334      4.120656
  H      -6.054875     -4.912015      5.659145
  H      -7.604910     -4.286210      6.295831
  H      -0.055424     -2.873727      8.004573
  H       0.970105     -4.270934      8.441071
  H      -0.750796     -4.252072      8.882319
  H       0.382118     -4.306908      6.016879
  H      -0.271165     -5.719348      6.845283
  H      -1.611473     -4.075380      5.218928
  H      -3.694372     -4.294710      6.788824
  H      -2.040440     -6.800963      7.361066
  H      -2.458175     -5.517349      8.506425
  H      -4.897635     -5.942100      8.117775
  H      -4.484794     -7.275135      7.005434
  N      -4.528274     -2.761199      4.915632
  H      -4.410477     -1.827712      4.507535
  H      -4.382514     -2.720374      5.923551
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.970404498611
  N      -2.905646     -3.431761      2.426812
  C      -2.256472     -4.229448      1.392888
  C      -2.132675     -5.667921      1.860998
  N      -3.397953     -6.093606      2.509079
  C      -4.461490     -6.394509      1.515053
  C      -5.828462     -6.211352      2.157589
  N      -5.837848     -4.958454      2.902855
  Mo     -4.116269     -4.371335      3.722655
  N      -3.364377     -5.538913      5.184787
  C      -2.620135     -6.727160      4.753813
  C      -3.196925     -7.228494      3.443479
  H      -2.697467     -7.547361      5.489588
  H      -1.538618     -6.508307      4.644113
  H      -4.184138     -7.672305      3.632317
  H      -2.554244     -8.000560      2.983951
  H      -6.595217     -6.199271      1.359363
  H      -6.070003     -7.083805      2.799208
  H      -4.350473     -5.671757      0.695503
  H      -4.334567     -7.411313      1.101566
  H      -1.242549     -3.857577      1.168189
  H      -2.821868     -4.180627      0.437531
  H      -1.346938     -5.720760      2.627824
  H      -1.865731     -6.351533      1.034974
  C      -5.281059      0.654279      1.763468
  C      -3.869458      0.091959      1.864108
  N      -3.897145     -1.256366      2.427964
  C      -2.634663     -2.000564      2.331739
  C      -1.656474     -1.503499      3.410987
  C      -0.224208     -1.960519      3.250465
  F      -0.075343     -3.350467      3.510222
  C      -8.210562     -0.937791      4.057688
  C      -8.412826     -2.428191      3.808102
  N      -7.141508     -3.053369      3.474915
  C      -7.178941     -4.490157      3.249087
  C      -7.792270     -5.338725      4.401469
  C      -7.155875     -5.107359      5.757088
  F      -7.322521     -6.258450      6.570441
  C      -0.011534     -4.011911      8.131200
  C      -0.349127     -4.647587      6.782402
  N      -1.638525     -4.205172      6.245810
  C      -2.889299     -4.981343      6.460599
  C      -2.798899     -6.015804      7.591803
  C      -4.145844     -6.660438      7.840623
  F      -4.054818     -7.528334      8.954178
  H      -5.266142      1.688136      1.391582
  H      -5.781061      0.638536      2.742623
  H      -5.890857      0.053481      1.071120
  H      -3.258378      0.740000      2.513343
  H      -3.387033      0.110221      0.860924
  H      -4.609666     -1.811760      1.943520
  H      -2.159754     -1.813754      1.337080
  H      -2.043768     -1.794685      4.399856
  H      -1.624660     -0.400216      3.386388
  H       0.147180     -1.794552      2.225813
  H       0.436152     -1.444115      3.963086
  H      -7.746600     -0.452863      3.186632
  H      -7.543687     -0.780586      4.919509
  H      -9.166687     -0.440162      4.273416
  H      -9.112322     -2.579353      2.966153
  H      -8.905622     -2.873565      4.701077
  H      -6.418720     -2.838480      4.185789
  H      -7.833804     -4.662453      2.368611
  H      -8.876505     -5.155119      4.456207
  H      -7.667108     -6.402998      4.146095
  H      -6.071871     -4.914665      5.691354
  H      -7.627339     -4.271726      6.297564
  H      -0.016794     -2.915728      8.044286
  H       0.983841     -4.332233      8.476573
  H      -0.739647     -4.289920      8.906388
  H       0.412846     -4.342272      6.048736
  H      -0.268726     -5.748985      6.862473
  H      -1.571439     -4.059592      5.239943
  H      -3.671645     -4.271049      6.775894
  H      -2.052940     -6.793958      7.377491
  H      -2.481412     -5.504996      8.512322
  H      -4.918758     -5.911023      8.070911
  H      -4.489018     -7.261888      6.986406
  N      -4.539860     -2.754295      4.911826
  H      -4.408985     -1.825955      4.494611
  H      -4.370585     -2.705295      5.916109
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.970883495369
  N      -2.923716     -3.421315      2.405989
  C      -2.273262     -4.220335      1.373494
  C      -2.134580     -5.655246      1.849121
  N      -3.392549     -6.088108      2.505411
  C      -4.461377     -6.399219      1.520763
  C      -5.823572     -6.226778      2.176385
  N      -5.837602     -4.972288      2.918442
  Mo     -4.114793     -4.365669      3.717385
  N      -3.341818     -5.520417      5.177153
  C      -2.594388     -6.706343      4.746408
  C      -3.177364     -7.217716      3.442514
  H      -2.660916     -7.522790      5.487277
  H      -1.515373     -6.480812      4.627157
  H      -4.159831     -7.668168      3.639847
  H      -2.532051     -7.986771      2.981532
  H      -6.598612     -6.224460      1.386231
  H      -6.049837     -7.099694      2.823025
  H      -4.363830     -5.677018      0.699056
  H      -4.329788     -7.415843      1.108174
  H      -1.263578     -3.842005      1.140658
  H      -2.843574     -4.182126      0.420602
  H      -1.345135     -5.695362      2.612757
  H      -1.865047     -6.341238      1.025796
  C      -5.255635      0.692391      1.759975
  C      -3.850368      0.117688      1.874256
  N      -3.894194     -1.235702      2.425879
  C      -2.640638     -1.992622      2.318188
  C      -1.651306     -1.508272      3.392995
  C      -0.225671     -1.984408      3.227967
  F      -0.091753     -3.373886      3.498315
  C      -8.253276     -0.963781      4.048528
  C      -8.433910     -2.458315      3.808602
  N      -7.154835     -3.069927      3.479407
  C      -7.180820     -4.507810      3.260878
  C      -7.793181     -5.352989      4.416499
  C      -7.171888     -5.098449      5.774748
  F      -7.356255     -6.233094      6.607093
  C       0.006035     -4.053209      8.159618
  C      -0.332933     -4.674640      6.804396
  N      -1.610966     -4.209733      6.261102
  C      -2.874572     -4.967566      6.457729
  C      -2.812563     -6.000459      7.592027
  C      -4.167846     -6.635733      7.818132
  F      -4.105742     -7.490391      8.943840
  H      -5.226212      1.732521      1.407171
  H      -5.769274      0.664843      2.731612
  H      -5.859539      0.109221      1.047622
  H      -3.244538      0.756752      2.537221
  H      -3.353930      0.139910      0.878108
  H      -4.615069     -1.778178      1.939181
  H      -2.169550     -1.804027      1.322148
  H      -2.037849     -1.792583      4.384308
  H      -1.604322     -0.405604      3.366828
  H       0.141624     -1.831383      2.199870
  H       0.445020     -1.470287      3.932462
  H      -7.798111     -0.478585      3.173325
  H      -7.588028     -0.790886      4.908513
  H      -9.216568     -0.479043      4.261372
  H      -9.131821     -2.624882      2.968318
  H      -8.920020     -2.904386      4.704842
  H      -6.434359     -2.842930      4.188666
  H      -7.833717     -4.688996      2.380672
  H      -8.879821     -5.180917      4.461016
  H      -7.654174     -6.418316      4.172942
  H      -6.086918     -4.913388      5.717874
  H      -7.646954     -4.250218      6.291911
  H       0.018322     -2.956540      8.080394
  H       0.994239     -4.391429      8.508496
  H      -0.731075     -4.325474      8.928190
  H       0.439464     -4.377732      6.078006
  H      -0.270039     -5.777576      6.878091
  H      -1.534318     -4.045064      5.259048
  H      -3.651251     -4.246701      6.761695
  H      -2.068123     -6.784822      7.395307
  H      -2.509287     -5.489288      8.517111
  H      -4.942225     -5.880375      8.022773
  H      -4.494805     -7.246542      6.964163
  N      -4.547401     -2.747318      4.906276
  H      -4.409641     -1.822443      4.482488
  H      -4.357154     -2.692516      5.906833
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.971281919306
  N      -2.938101     -3.414503      2.390363
  C      -2.286068     -4.214482      1.359086
  C      -2.136957     -5.647053      1.839910
  N      -3.389558     -6.085685      2.501725
  C      -4.461850     -6.404269      1.523813
  C      -5.820627     -6.239352      2.188280
  N      -5.838462     -4.983776      2.928555
  Mo     -4.114777     -4.362559      3.711247
  N      -3.324655     -5.505518      5.169833
  C      -2.575426     -6.690079      4.739782
  C      -3.164488     -7.210239      3.442013
  H      -2.633000     -7.502848      5.485372
  H      -1.498400     -6.460086      4.612242
  H      -4.143891     -7.663772      3.647089
  H      -2.518844     -7.978802      2.980500
  H      -6.600986     -6.243620      1.403454
  H      -6.036748     -7.112582      2.837967
  H      -4.374017     -5.682650      0.700492
  H      -4.326664     -7.420709      1.111744
  H      -1.279078     -3.831634      1.122226
  H      -2.858352     -4.182957      0.407245
  H      -1.345161     -5.677999      2.601334
  H      -1.864930     -6.334606      1.018601
  C      -5.225956      0.733295      1.771890
  C      -3.829918      0.135149      1.875194
  N      -3.889566     -1.218166      2.426248
  C      -2.644679     -1.987929      2.311239
  C      -1.648202     -1.516518      3.385669
  C      -0.227904     -2.007951      3.220176
  F      -0.107800     -3.397746      3.496127
  C      -8.292925     -0.987587      4.034012
  C      -8.453333     -2.486857      3.811822
  N      -7.168684     -3.086153      3.480825
  C      -7.183847     -4.525536      3.269807
  C      -7.793113     -5.368037      4.429482
  C      -7.184174     -5.086892      5.787689
  F      -7.383407     -6.201869      6.642735
  C       0.018652     -4.079012      8.177038
  C      -0.321501     -4.690598      6.817559
  N      -1.591134     -4.209750      6.269432
  C      -2.862975     -4.954550      6.452977
  C      -2.821215     -5.985039      7.590095
  C      -4.180925     -6.617260      7.797026
  F      -4.139275     -7.463064      8.930443
  H      -5.181235      1.772848      1.418995
  H      -5.728807      0.716670      2.749264
  H      -5.846924      0.161056      1.065440
  H      -3.210455      0.764808      2.534662
  H      -3.339031      0.149840      0.876260
  H      -4.620389     -1.750981      1.943637
  H      -2.174376     -1.796813      1.315332
  H      -2.036986     -1.796628      4.377366
  H      -1.588913     -0.414437      3.360211
  H       0.139329     -1.862900      2.190908
  H       0.449227     -1.498046      3.921529
  H      -7.858203     -0.505318      3.147084
  H      -7.619775     -0.794468      4.883399
  H      -9.261210     -0.516047      4.253629
  H      -9.154323     -2.672427      2.978196
  H      -8.927705     -2.929710      4.715828
  H      -6.447817     -2.848103      4.185754
  H      -7.835275     -4.715178      2.390250
  H      -8.882093     -5.209151      4.465469
  H      -7.639020     -6.434099      4.198800
  H      -6.098591     -4.909592      5.734326
  H      -7.660088     -4.224756      6.280389
  H       0.043189     -2.982186      8.103288
  H       1.001772     -4.429628      8.528052
  H      -0.724422     -4.347122      8.941260
  H       0.458396     -4.400389      6.096262
  H      -0.271162     -5.794393      6.887107
  H      -1.507243     -4.031373      5.270490
  H      -3.636038     -4.226537      6.748334
  H      -2.075784     -6.772410      7.409083
  H      -2.531526     -5.471662      8.518350
  H      -4.958575     -5.860362      7.982574
  H      -4.492812     -7.235174      6.942503
  N      -4.553875     -2.743929      4.898481
  H      -4.420055     -1.819722      4.471208
  H      -4.348619     -2.685640      5.896124
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.971620121207
  N      -2.952647     -3.409455      2.375594
  C      -2.301546     -4.209992      1.343655
  C      -2.140166     -5.640301      1.829352
  N      -3.385912     -6.086101      2.498738
  C      -4.462642     -6.413094      1.528988
  C      -5.817558     -6.253936      2.202390
  N      -5.838104     -4.996335      2.939654
  Mo     -4.113500     -4.361195      3.705821
  N      -3.305211     -5.491327      5.163115
  C      -2.553195     -6.673873      4.733739
  C      -3.149002     -7.204203      3.443131
  H      -2.600272     -7.482581      5.484443
  H      -1.478488     -6.438746      4.597124
  H      -4.124949     -7.660849      3.657388
  H      -2.503357     -7.972648      2.981199
  H      -6.603086     -6.264701      1.422835
  H      -6.024668     -7.126524      2.855875
  H      -4.384622     -5.693254      0.703085
  H      -4.324605     -7.429871      1.118445
  H      -1.297945     -3.822284      1.100515
  H      -2.878039     -4.184928      0.394355
  H      -1.344499     -5.661949      2.586825
  H      -1.866607     -6.328801      1.009215
  C      -5.206139      0.768912      1.804354
  C      -3.818805      0.147280      1.879977
  N      -3.887943     -1.204864      2.433240
  C      -2.650383     -1.984658      2.306618
  C      -1.644783     -1.526101      3.378803
  C      -0.227348     -2.022325      3.204026
  F      -0.110226     -3.413316      3.476301
  C      -8.323294     -1.004268      4.001085
  C      -8.467240     -2.508828      3.806591
  N      -7.178328     -3.100992      3.478808
  C      -7.185303     -4.542300      3.278077
  C      -7.793152     -5.379731      4.442330
  C      -7.197195     -5.070166      5.799516
  F      -7.416024     -6.161003      6.680231
  C       0.029899     -4.107767      8.198068
  C      -0.310284     -4.708218      6.833589
  N      -1.570589     -4.210631      6.279993
  C      -2.850187     -4.942116      6.448939
  C      -2.829618     -5.970276      7.588647
  C      -4.193069     -6.601068      7.774349
  F      -4.171676     -7.440356      8.913319
  H      -5.150789      1.805452      1.444074
  H      -5.684040      0.769094      2.794256
  H      -5.854125      0.204158      1.116581
  H      -3.177222      0.767380      2.527343
  H      -3.346072      0.153409      0.872340
  H      -4.629609     -1.730533      1.959205
  H      -2.184303     -1.788304      1.309821
  H      -2.030153     -1.809285      4.371000
  H      -1.580356     -0.424194      3.359491
  H       0.134725     -1.876274      2.173099
  H       0.455646     -1.516479      3.902584
  H      -7.909994     -0.531943      3.098789
  H      -7.640659     -0.786866      4.836849
  H      -9.294817     -0.542300      4.226788
  H      -9.170075     -2.716951      2.979962
  H      -8.932621     -2.941255      4.720206
  H      -6.458607     -2.853173      4.181133
  H      -7.834450     -4.740615      2.398706
  H      -8.884205     -5.233367      4.468976
  H      -7.624426     -6.446532      4.226129
  H      -6.110290     -4.903998      5.749894
  H      -7.670337     -4.191243      6.264200
  H       0.066562     -3.010861      8.131024
  H       1.007556     -4.470954      8.551556
  H      -0.719627     -4.372528      8.957098
  H       0.477778     -4.424768      6.118267
  H      -0.272916     -5.812759      6.898141
  H      -1.477859     -4.018043      5.284349
  H      -3.620097     -4.207407      6.735272
  H      -2.082463     -6.759901      7.424783
  H      -2.555370     -5.454302      8.520221
  H      -4.974606     -5.844036      7.941711
  H      -4.488564     -7.224764      6.918135
  N      -4.559562     -2.742577      4.890468
  H      -4.433395     -1.818297      4.460206
  H      -4.340688     -2.681054      5.885208
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.971894874122
  N      -2.974767     -3.403062      2.359584
  C      -2.327932     -4.202425      1.323772
  C      -2.147257     -5.629688      1.813318
  N      -3.381219     -6.087155      2.496058
  C      -4.465761     -6.427150      1.540145
  C      -5.814305     -6.275425      2.227677
  N      -5.837118     -5.013768      2.958298
  Mo     -4.111609     -4.361379      3.703538
  N      -3.276777     -5.475980      5.156260
  C      -2.519006     -6.653606      4.724829
  C      -3.124353     -7.196937      3.444212
  H      -2.549284     -7.457983      5.481057
  H      -1.448225     -6.409400      4.574778
  H      -4.094234     -7.660106      3.671724
  H      -2.477701     -7.963213      2.979790
  H      -6.607744     -6.296230      1.456414
  H      -6.008216     -7.145923      2.888026
  H      -4.402782     -5.710805      0.709872
  H      -4.324272     -7.444811      1.132654
  H      -1.330337     -3.806980      1.068582
  H      -2.913979     -4.185779      0.380386
  H      -1.343947     -5.639572      2.562747
  H      -1.873718     -6.317766      0.992608
  C      -5.204862      0.798230      1.848578
  C      -3.823509      0.160578      1.893497
  N      -3.896380     -1.192733      2.443485
  C      -2.664331     -1.979806      2.304043
  C      -1.652140     -1.535773      3.376737
  C      -0.239076     -2.043135      3.200743
  F      -0.131868     -3.434250      3.478185
  C      -8.334976     -1.007393      3.929123
  C      -8.471824     -2.517881      3.781458
  N      -7.180585     -3.114350      3.471322
  C      -7.185463     -4.558482      3.289063
  C      -7.796753     -5.384665      4.459828
  C      -7.214903     -5.047450      5.815831
  F      -7.462816     -6.109218      6.723474
  C       0.051306     -4.148431      8.222871
  C      -0.290177     -4.732735      6.851678
  N      -1.539940     -4.214255      6.294174
  C      -2.828563     -4.930586      6.445724
  C      -2.831827     -5.957670      7.586770
  C      -4.198281     -6.589096      7.746831
  F      -4.198661     -7.423439      8.889864
  H      -5.145034      1.833502      1.485131
  H      -5.658336      0.807236      2.850065
  H      -5.875790      0.240632      1.177324
  H      -3.162843      0.770794      2.531130
  H      -3.369628      0.165079      0.877305
  H      -4.646825     -1.712000      1.976102
  H      -2.201923     -1.775153      1.307298
  H      -2.039584     -1.817825      4.368453
  H      -1.578460     -0.434363      3.361288
  H       0.122418     -1.903386      2.168734
  H       0.449022     -1.540118      3.896337
  H      -7.935188     -0.560159      3.007872
  H      -7.645585     -0.759825      4.750800
  H      -9.307410     -0.545116      4.150683
  H      -9.172527     -2.754321      2.960726
  H      -8.936583     -2.925163      4.706845
  H      -6.465127     -2.856661      4.174167
  H      -7.830953     -4.767028      2.409345
  H      -8.889230     -5.246659      4.475656
  H      -7.617293     -6.452959      4.260480
  H      -6.125834     -4.898676      5.772721
  H      -7.679593     -4.148076      6.248455
  H       0.101688     -3.051475      8.166270
  H       1.022939     -4.526823      8.577084
  H      -0.704769     -4.411221      8.976043
  H       0.506641     -4.456047      6.143121
  H      -0.268011     -5.838077      6.907811
  H      -1.437608     -4.001756      5.303878
  H      -3.594606     -4.188728      6.723291
  H      -2.081994     -6.748563      7.441830
  H      -2.576361     -5.439616      8.522646
  H      -4.984972     -5.833506      7.894924
  H      -4.473973     -7.218009      6.887694
  N      -4.567470     -2.744528      4.887476
  H      -4.451406     -1.820132      4.453774
  H      -4.329956     -2.679396      5.877841
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972112996986
  N      -2.990351     -3.396372      2.352574
  C      -2.351314     -4.194272      1.310778
  C      -2.150577     -5.618861      1.802006
  N      -3.371575     -6.087973      2.499715
  C      -4.465116     -6.440585      1.558695
  C      -5.807426     -6.293390      2.259665
  N      -5.830119     -5.026878      2.982285
  Mo     -4.101903     -4.364153      3.709702
  N      -3.243712     -5.466896      5.156178
  C      -2.479496     -6.638730      4.720758
  C      -3.094849     -7.191151      3.449284
  H      -2.493150     -7.440765      5.479964
  H      -1.412854     -6.384865      4.558335
  H      -4.059089     -7.659647      3.689845
  H      -2.448624     -7.955489      2.980817
  H      -6.608193     -6.323223      1.496394
  H      -5.990029     -7.160860      2.927275
  H      -4.417284     -5.729179      0.723106
  H      -4.321653     -7.459737      1.155415
  H      -1.360692     -3.791376      1.039615
  H      -2.950293     -4.185393      0.375595
  H      -1.338386     -5.618270      2.541672
  H      -1.878939     -6.305269      0.979090
  C      -5.234305      0.804494      1.875013
  C      -3.854521      0.162545      1.891344
  N      -3.918189     -1.187846      2.449444
  C      -2.685216     -1.971925      2.297186
  C      -1.665649     -1.524455      3.361262
  C      -0.251071     -2.021819      3.170807
  F      -0.131671     -3.411943      3.449756
  C      -8.324010     -0.995070      3.858220
  C      -8.459130     -2.508906      3.750409
  N      -7.165457     -3.114230      3.468897
  C      -7.177974     -4.559452      3.299267
  C      -7.800657     -5.372088      4.472980
  C      -7.229504     -5.021896      5.829769
  F      -7.511443     -6.060608      6.753348
  C       0.068951     -4.214990      8.264220
  C      -0.270779     -4.775756      6.882839
  N      -1.507488     -4.231050      6.321200
  C      -2.806087     -4.929751      6.451242
  C      -2.839008     -5.958532      7.590832
  C      -4.209167     -6.589930      7.717202
  F      -4.235180     -7.426847      8.858174
  H      -5.179453      1.836315      1.500832
  H      -5.662402      0.824355      2.887374
  H      -5.923627      0.243795      1.225517
  H      -3.178166      0.773163      2.512040
  H      -3.422829      0.160788      0.865574
  H      -4.674694     -1.711433      1.996928
  H      -2.233049     -1.763325      1.296715
  H      -2.042609     -1.809985      4.355962
  H      -1.600434     -0.422439      3.346990
  H       0.098470     -1.881996      2.134753
  H       0.441117     -1.512896      3.857944
  H      -7.923724     -0.572397      2.925878
  H      -7.636899     -0.724062      4.674348
  H      -9.297771     -0.528716      4.065625
  H      -9.150107     -2.766921      2.928003
  H      -8.934216     -2.892551      4.680684
  H      -6.460893     -2.856639      4.182347
  H      -7.818744     -4.770787      2.416851
  H      -8.893187     -5.232287      4.478769
  H      -7.620424     -6.442270      4.284585
  H      -6.137296     -4.896080      5.796060
  H      -7.678664     -4.104489      6.239949
  H       0.135091     -3.118190      8.223472
  H       1.032693     -4.612075      8.619515
  H      -0.696207     -4.477879      9.008085
  H       0.536801     -4.504205      6.184402
  H      -0.266615     -5.881840      6.925099
  H      -1.391154     -3.995978      5.337234
  H      -3.567005     -4.179830      6.720843
  H      -2.087257     -6.750920      7.465550
  H      -2.605763     -5.440918      8.532822
  H      -5.000248     -5.835899      7.848407
  H      -4.462564     -7.217990      6.850405
  N      -4.562632     -2.748550      4.898465
  H      -4.454573     -1.823059      4.464883
  H      -4.310126     -2.684232      5.885119
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972285644018
  N      -3.002290     -3.389748      2.353947
  C      -2.373991     -4.184697      1.303287
  C      -2.156580     -5.608175      1.790937
  N      -3.364392     -6.088166      2.503591
  C      -4.466083     -6.453197      1.576986
  C      -5.802822     -6.308043      2.289543
  N      -5.824678     -5.035464      3.001601
  Mo     -4.092979     -4.369105      3.717940
  N      -3.213752     -5.463366      5.156938
  C      -2.442542     -6.628011      4.714946
  C      -3.068500     -7.186894      3.451993
  H      -2.439564     -7.429650      5.474864
  H      -1.380183     -6.364244      4.540995
  H      -4.027426     -7.659739      3.705547
  H      -2.423966     -7.949311      2.977869
  H      -6.609425     -6.346905      1.532876
  H      -5.976463     -7.171139      2.965145
  H      -4.432561     -5.748193      0.735158
  H      -4.320839     -7.474389      1.179484
  H      -1.389481     -3.775925      1.017838
  H      -2.986190     -4.178975      0.376655
  H      -1.334755     -5.601912      2.519878
  H      -1.889600     -6.291058      0.963506
  C      -5.267948      0.805644      1.882189
  C      -3.890881      0.157936      1.869145
  N      -3.943727     -1.184134      2.447358
  C      -2.706760     -1.963536      2.296695
  C      -1.691325     -1.512123      3.362862
  C      -0.277919     -2.015178      3.182471
  F      -0.166658     -3.403629      3.474828
  C      -8.300146     -0.975070      3.795147
  C      -8.439081     -2.490490      3.723194
  N      -7.145623     -3.107074      3.464483
  C      -7.171135     -4.553064      3.304726
  C      -7.806945     -5.350116      4.481828
  C      -7.237119     -4.994516      5.837654
  F      -7.547308     -6.014920      6.771833
  C       0.082277     -4.265960      8.295448
  C      -0.251897     -4.804464      6.904022
  N      -1.481104     -4.242748      6.341434
  C      -2.784300     -4.933184      6.455916
  C      -2.835178     -5.966489      7.591660
  C      -4.203772     -6.606836      7.687318
  F      -4.242488     -7.457962      8.817466
  H      -5.220965      1.828306      1.482258
  H      -5.664587      0.850253      2.906419
  H      -5.979610      0.233133      1.268031
  H      -3.194817      0.773063      2.463007
  H      -3.487200      0.140913      0.832085
  H      -4.701419     -1.718401      2.009737
  H      -2.254653     -1.754569      1.296402
  H      -2.074639     -1.791808      4.356561
  H      -1.625640     -0.410186      3.343134
  H       0.076683     -1.886615      2.146645
  H       0.413680     -1.503246      3.868032
  H      -7.900179     -0.575720      2.852635
  H      -7.611661     -0.685643      4.603804
  H      -9.272762     -0.501913      3.993198
  H      -9.123812     -2.765548      2.901133
  H      -8.921983     -2.852094      4.658120
  H      -6.450378     -2.854917      4.188834
  H      -7.808193     -4.763437      2.419614
  H      -8.898393     -5.201142      4.482556
  H      -7.633944     -6.423051      4.301959
  H      -6.142521     -4.894801      5.806680
  H      -7.663645     -4.061135      6.235564
  H       0.155268     -3.169103      8.271343
  H       1.041444     -4.674193      8.650535
  H      -0.689269     -4.535348      9.030401
  H       0.562903     -4.530190      6.215149
  H      -0.256828     -5.910918      6.930979
  H      -1.354771     -3.989440      5.363400
  H      -3.542928     -4.180114      6.723117
  H      -2.077494     -6.754983      7.478964
  H      -2.623062     -5.450506      8.539649
  H      -5.002546     -5.860295      7.814155
  H      -4.436090     -7.225908      6.808136
  N      -4.553799     -2.757194      4.914469
  H      -4.462578     -1.828544      4.485077
  H      -4.293852     -2.696296      5.899221
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972380455308
  N      -3.002238     -3.390098      2.358683
  C      -2.386680     -4.183465      1.298969
  C      -2.162014     -5.607314      1.782554
  N      -3.362145     -6.091572      2.505346
  C      -4.467903     -6.464254      1.586524
  C      -5.801815     -6.314708      2.303685
  N      -5.821609     -5.036177      3.005006
  Mo     -4.087683     -4.373131      3.721439
  N      -3.201479     -5.464300      5.157839
  C      -2.424188     -6.623385      4.712383
  C      -3.054568     -7.187380      3.453495
  H      -2.412142     -7.425140      5.472215
  H      -1.364318     -6.353166      4.533655
  H      -4.009924     -7.663611      3.714298
  H      -2.410116     -7.947997      2.976462
  H      -6.610806     -6.359915      1.549848
  H      -5.972960     -7.172502      2.986499
  H      -4.440157     -5.765823      0.738928
  H      -4.322902     -7.488044      1.195843
  H      -1.405462     -3.773394      1.003536
  H      -3.009460     -4.176782      0.379331
  H      -1.333137     -5.601225      2.503483
  H      -1.901444     -6.288045      0.951388
  C      -5.285745      0.796043      1.899094
  C      -3.910863      0.145041      1.856924
  N      -3.950625     -1.188969      2.453627
  C      -2.710865     -1.963531      2.300639
  C      -1.692965     -1.512161      3.364478
  C      -0.277379     -2.004922      3.172588
  F      -0.154768     -3.394564      3.455025
  C      -8.285563     -0.962156      3.780885
  C      -8.427078     -2.477489      3.711546
  N      -7.133814     -3.098423      3.458559
  C      -7.166828     -4.544947      3.299959
  C      -7.811397     -5.332300      4.477993
  C      -7.236260     -4.975888      5.831322
  F      -7.559132     -5.987024      6.771150
  C       0.072976     -4.276554      8.316666
  C      -0.250061     -4.804895      6.918779
  N      -1.477407     -4.242425      6.352970
  C      -2.779118     -4.934924      6.458722
  C      -2.835301     -5.971754      7.591798
  C      -4.200256     -6.622158      7.668915
  F      -4.241323     -7.488666      8.787102
  H      -5.250831      1.808768      1.473485
  H      -5.651947      0.864097      2.933146
  H      -6.016615      0.209854      1.321393
  H      -3.195975      0.764874      2.422763
  H      -3.536552      0.114818      0.809118
  H      -4.708577     -1.733716      2.029518
  H      -2.262582     -1.753962      1.299066
  H      -2.070027     -1.802615      4.357466
  H      -1.635628     -0.409619      3.352510
  H       0.070544     -1.867605      2.135675
  H       0.415232     -1.493154      3.857197
  H      -7.884557     -0.564271      2.838434
  H      -7.596432     -0.672502      4.588923
  H      -9.257086     -0.486890      3.979311
  H      -9.109095     -2.753253      2.887527
  H      -8.913499     -2.836647      4.645276
  H      -6.444531     -2.854012      4.190962
  H      -7.801391     -4.752992      2.412661
  H      -8.901410     -5.173704      4.478471
  H      -7.647131     -6.407424      4.302969
  H      -6.140197     -4.893396      5.797908
  H      -7.645300     -4.033499      6.226352
  H       0.142256     -3.179328      8.301737
  H       1.031197     -4.684219      8.674889
  H      -0.702448     -4.554444      9.044295
  H       0.568195     -4.522271      6.237539
  H      -0.251848     -5.911473      6.936686
  H      -1.345183     -3.984117      5.376663
  H      -3.539693     -4.183441      6.724333
  H      -2.071284     -6.754653      7.483684
  H      -2.636652     -5.457208      8.543432
  H      -5.005336     -5.883140      7.799654
  H      -4.420295     -7.230058      6.778949
  N      -4.547337     -2.763745      4.919495
  H      -4.467951     -1.833228      4.492658
  H      -4.293445     -2.703541      5.905912
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972448049899
  N      -2.998235     -3.390864      2.364023
  C      -2.389847     -4.183824      1.299642
  C      -2.165902     -5.608518      1.779720
  N      -3.364577     -6.091837      2.505855
  C      -4.471041     -6.467084      1.588549
  C      -5.804284     -6.314292      2.306480
  N      -5.822847     -5.032891      3.001828
  Mo     -4.087111     -4.375107      3.722560
  N      -3.201713     -5.467716      5.157883
  C      -2.421426     -6.623902      4.710718
  C      -3.053201     -7.188426      3.452480
  H      -2.406477     -7.426699      5.469495
  H      -1.362543     -6.350707      4.530829
  H      -4.007064     -7.666466      3.715514
  H      -2.408430     -7.947238      2.973292
  H      -6.614178     -6.363106      1.553735
  H      -5.974281     -7.169224      2.993121
  H      -4.444069     -5.771901      0.738271
  H      -4.326273     -7.492291      1.201811
  H      -1.409057     -3.775159      1.000621
  H      -3.017297     -4.174709      0.383168
  H      -1.334393     -5.605397      2.497722
  H      -1.909869     -6.288454      0.946601
  C      -5.279842      0.794544      1.875982
  C      -3.906487      0.140318      1.840161
  N      -3.949661     -1.189846      2.444764
  C      -2.708772     -1.964060      2.301611
  C      -1.697145     -1.510099      3.369802
  C      -0.280557     -2.002547      3.183239
  F      -0.158621     -3.392189      3.465320
  C      -8.284957     -0.960333      3.808282
  C      -8.425660     -2.474494      3.718517
  N      -7.131796     -3.092665      3.457946
  C      -7.166998     -4.539479      3.295606
  C      -7.812742     -5.325057      4.474019
  C      -7.227848     -4.974871      5.824960
  F      -7.549484     -5.987511      6.764192
  C       0.061539     -4.269010      8.321867
  C      -0.253362     -4.793741      6.920736
  N      -1.483597     -4.237921      6.354160
  C      -2.781879     -4.937829      6.459104
  C      -2.833508     -5.977791      7.590140
  C      -4.195388     -6.635088      7.662463
  F      -4.232342     -7.512201      8.772283
  H      -5.243490      1.803291      1.441322
  H      -5.648589      0.870510      2.908477
  H      -6.010554      0.203691      1.302762
  H      -3.189719      0.761506      2.402160
  H      -3.531997      0.103685      0.792538
  H      -4.703556     -1.738488      2.018386
  H      -2.254592     -1.758539      1.301991
  H      -2.078436     -1.802777      4.360602
  H      -1.641252     -0.407474      3.358638
  H       0.071378     -1.864849      2.147726
  H       0.409422     -1.491056      3.870702
  H      -7.879786     -0.549296      2.873537
  H      -7.598671     -0.681829      4.622676
  H      -9.257034     -0.487819      4.010100
  H      -9.107951     -2.740229      2.891516
  H      -8.910952     -2.845301      4.648041
  H      -6.442673     -2.853226      4.192262
  H      -7.801625     -4.745152      2.407858
  H      -8.901466     -5.159070      4.479602
  H      -7.656447     -6.401231      4.298239
  H      -6.131042     -4.898582      5.786104
  H      -7.628738     -4.031637      6.226326
  H       0.122990     -3.171275      8.311254
  H       1.021583     -4.671129      8.681464
  H      -0.713920     -4.555147      9.046128
  H       0.564038     -4.500580      6.243114
  H      -0.246400     -5.900484      6.933253
  H      -1.351159     -3.981679      5.377571
  H      -3.545330     -4.190070      6.726252
  H      -2.065402     -6.756309      7.478817
  H      -2.638416     -5.465274      8.543399
  H      -5.003381     -5.900590      7.800942
  H      -4.413238     -7.234308      6.766221
  N      -4.541841     -2.766269      4.922850
  H      -4.464245     -1.835259      4.497107
  H      -4.296624     -2.705880      5.911197
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972515143211
  N      -2.999184     -3.392744      2.363392
  C      -2.401739     -4.185173      1.291723
  C      -2.174855     -5.610637      1.768513
  N      -3.369304     -6.094364      2.502699
  C      -4.478190     -6.477115      1.590989
  C      -5.808467     -6.321141      2.313920
  N      -5.826303     -5.033928      2.998174
  Mo     -4.089008     -4.376678      3.718925
  N      -3.199606     -5.466899      5.152872
  C      -2.413166     -6.617906      4.704193
  C      -3.047480     -7.188598      3.449472
  H      -2.390161     -7.419783      5.463756
  H      -1.356911     -6.338261      4.519339
  H      -3.997052     -7.671991      3.718175
  H      -2.400428     -7.943552      2.967623
  H      -6.622074     -6.378895      1.565698
  H      -5.972416     -7.170784      3.008542
  H      -4.455358     -5.787693      0.735905
  H      -4.332680     -7.504674      1.211111
  H      -1.423335     -3.776654      0.985004
  H      -3.037724     -4.175079      0.381286
  H      -1.338073     -5.609067      2.480374
  H      -1.925740     -6.290206      0.933092
  C      -5.269596      0.798660      1.875442
  C      -3.898993      0.138790      1.835865
  N      -3.946229     -1.190777      2.440913
  C      -2.705374     -1.966806      2.304898
  C      -1.698930     -1.517941      3.379941
  C      -0.282225     -2.012475      3.197953
  F      -0.162550     -3.402584      3.477679
  C      -8.279155     -0.959951      3.821322
  C      -8.425054     -2.473043      3.721269
  N      -7.133655     -3.093114      3.449744
  C      -7.169531     -4.542064      3.292940
  C      -7.813431     -5.321811      4.476598
  C      -7.215197     -4.969388      5.820808
  F      -7.537453     -5.974046      6.769227
  C       0.043951     -4.255774      8.330837
  C      -0.258957     -4.774840      6.924905
  N      -1.490934     -4.226732      6.355004
  C      -2.785196     -4.935263      6.455275
  C      -2.832552     -5.977839      7.584727
  C      -4.188911     -6.647471      7.648085
  F      -4.222597     -7.533499      8.750635
  H      -5.232913      1.804507      1.434460
  H      -5.634766      0.880616      2.908851
  H      -6.004437      0.205856      1.309268
  H      -3.176260      0.756271      2.394317
  H      -3.529046      0.101416      0.786574
  H      -4.696356     -1.739950      2.008387
  H      -2.244127     -1.761077      1.308721
  H      -2.085921     -1.815880      4.367059
  H      -1.641045     -0.415465      3.374754
  H       0.073917     -1.873171      2.164083
  H       0.405846     -1.503193      3.888988
  H      -7.874627     -0.541994      2.889213
  H      -7.589326     -0.690216      4.635799
  H      -9.248773     -0.485692      4.029978
  H      -9.113092     -2.732244      2.897075
  H      -8.905345     -2.847821      4.651563
  H      -6.440463     -2.853111      4.180073
  H      -7.805419     -4.751592      2.406997
  H      -8.900787     -5.148836      4.489605
  H      -7.665373     -6.399842      4.305429
  H      -6.118446     -4.904081      5.772469
  H      -7.604135     -4.020141      6.219761
  H       0.095883     -3.157496      8.326516
  H       1.005586     -4.651372      8.693337
  H      -0.732425     -4.552568      9.049682
  H       0.558643     -4.468408      6.253445
  H      -0.240718     -5.881710      6.929960
  H      -1.356813     -3.971724      5.378382
  H      -3.553612     -4.192439      6.720976
  H      -2.056831     -6.749002      7.474001
  H      -2.646548     -5.465971      8.539931
  H      -5.003408     -5.920791      7.790195
  H      -4.398993     -7.240263      6.745800
  N      -4.541243     -2.767946      4.917921
  H      -4.463610     -1.837918      4.489609
  H      -4.305532     -2.702767      5.908180
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972561523297
  N      -3.002172     -3.392806      2.359601
  C      -2.411617     -4.185249      1.283884
  C      -2.180646     -5.610473      1.759638
  N      -3.371319     -6.095037      2.500535
  C      -4.482682     -6.484225      1.594071
  C      -5.810315     -6.327734      2.321996
  N      -5.828452     -5.036703      2.999275
  Mo     -4.089930     -4.376636      3.716076
  N      -3.195385     -5.463526      5.148447
  C      -2.403966     -6.610744      4.699159
  C      -3.040248     -7.186849      3.447724
  H      -2.373752     -7.411027      5.460072
  H      -1.350145     -6.325499      4.509302
  H      -3.985901     -7.675255      3.721014
  H      -2.390809     -7.938241      2.963690
  H      -6.627561     -6.392425      1.578348
  H      -5.967735     -7.174181      3.022082
  H      -4.464233     -5.798420      0.735975
  H      -4.336050     -7.513155      1.218518
  H      -1.436028     -3.775683      0.969893
  H      -3.054463     -4.176655      0.378411
  H      -1.339967     -5.608054      2.466804
  H      -1.936146     -6.290325      0.923179
  C      -5.260657      0.806331      1.870204
  C      -3.892336      0.141670      1.832914
  N      -3.945332     -1.188927      2.435313
  C      -2.705285     -1.967416      2.301962
  C      -1.700351     -1.519464      3.378545
  C      -0.283746     -2.014754      3.196685
  F      -0.164289     -3.404443      3.477914
  C      -8.275153     -0.962116      3.830867
  C      -8.425029     -2.474343      3.724785
  N      -7.135463     -3.095947      3.447439
  C      -7.171118     -4.545942      3.295310
  C      -7.811937     -5.322434      4.482585
  C      -7.204602     -4.969602      5.822349
  F      -7.529688     -5.967437      6.777508
  C       0.030064     -4.257633      8.345427
  C      -0.263315     -4.768239      6.934395
  N      -1.493835     -4.221066      6.360756
  C      -2.787331     -4.932870      6.453517
  C      -2.836703     -5.977201      7.581484
  C      -4.189783     -6.654412      7.635379
  F      -4.226178     -7.541832      8.736609
  H      -5.219833      1.812498      1.430422
  H      -5.627823      0.888231      2.902911
  H      -5.995989      0.216369      1.301594
  H      -3.168638      0.755526      2.394080
  H      -3.520143      0.105214      0.784372
  H      -4.694399     -1.735942      1.998268
  H      -2.241054     -1.762465      1.306975
  H      -2.088200     -1.818428      4.365042
  H      -1.641504     -0.417147      3.374811
  H       0.071794     -1.876778      2.162420
  H       0.404684     -1.504637      3.886768
  H      -7.869490     -0.540747      2.900760
  H      -7.584566     -0.697925      4.646551
  H      -9.243559     -0.486268      4.041317
  H      -9.116343     -2.729116      2.901977
  H      -8.903161     -2.850872      4.655528
  H      -6.438875     -2.853331      4.173825
  H      -7.808730     -4.758777      2.411305
  H      -8.898460     -5.145141      4.501285
  H      -7.669174     -6.401334      4.312435
  H      -6.107412     -4.913143      5.768532
  H      -7.585496     -4.015955      6.218450
  H       0.077706     -3.159138      8.348607
  H       0.991423     -4.651803      8.710145
  H      -0.748514     -4.562245      9.058535
  H       0.556483     -4.452931      6.269666
  H      -0.239398     -5.875152      6.931381
  H      -1.356116     -3.963763      5.385455
  H      -3.558806     -4.192301      6.716159
  H      -2.056011     -6.744025      7.475174
  H      -2.659914     -5.465468      8.538416
  H      -5.009120     -5.932365      7.773124
  H      -4.390915     -7.247159      6.731000
  N      -4.541592     -2.766810      4.914613
  H      -4.459436     -1.838295      4.483132
  H      -4.310164     -2.697206      5.905530
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972630500812
  N      -3.011309     -3.390961      2.348923
  C      -2.433355     -4.183813      1.266434
  C      -2.191520     -5.607554      1.741559
  N      -3.372709     -6.095296      2.496852
  C      -4.489721     -6.497658      1.602644
  C      -5.811543     -6.341755      2.341339
  N      -5.830969     -5.043987      3.006309
  Mo     -4.090710     -4.374709      3.711146
  N      -3.182289     -5.452523      5.139899
  C      -2.381932     -6.592964      4.689406
  C      -3.022551     -7.180789      3.445463
  H      -2.336947     -7.388973      5.453932
  H      -1.333055     -6.297323      4.488821
  H      -3.960320     -7.678741      3.728429
  H      -2.368885     -7.925905      2.957540
  H      -6.635930     -6.419007      1.606964
  H      -5.955951     -7.182509      3.051133
  H      -4.481597     -5.818456      0.739101
  H      -4.340647     -7.528833      1.234488
  H      -1.464372     -3.770994      0.936922
  H      -3.089902     -4.180019      0.370950
  H      -1.342805     -5.601187      2.438847
  H      -1.955304     -6.288229      0.903514
  C      -5.249001      0.822636      1.868762
  C      -3.884909      0.149361      1.829471
  N      -3.945804     -1.183082      2.427434
  C      -2.708253     -1.966827      2.293575
  C      -1.701869     -1.522579      3.370108
  C      -0.287449     -2.023673      3.186465
  F      -0.172811     -3.412542      3.473114
  C      -8.268053     -0.965564      3.832368
  C      -8.424773     -2.477026      3.725802
  N      -7.138202     -3.102764      3.445046
  C      -7.173210     -4.553899      3.303573
  C      -7.808249     -5.323005      4.498053
  C      -7.186177     -4.967356      5.829811
  F      -7.521513     -5.948679      6.798771
  C       0.005308     -4.272392      8.380598
  C      -0.268677     -4.762484      6.958550
  N      -1.493648     -4.212000      6.376822
  C      -2.787268     -4.926545      6.451380
  C      -2.844867     -5.975694      7.574464
  C      -4.191562     -6.666940      7.606720
  F      -4.235811     -7.555357      8.706872
  H      -5.201792      1.829786      1.431803
  H      -5.614119      0.904827      2.902185
  H      -5.988302      0.239169      1.298628
  H      -3.158050      0.756951      2.393261
  H      -3.512244      0.113950      0.781095
  H      -4.696252     -1.725196      1.986797
  H      -2.242445     -1.762278      1.299198
  H      -2.089672     -1.819756      4.357126
  H      -1.638207     -0.420675      3.366859
  H       0.065153     -1.891346      2.150442
  H       0.404756     -1.512906      3.872319
  H      -7.860482     -0.545066      2.902593
  H      -7.576789     -0.705161      4.648661
  H      -9.234674     -0.485612      4.041837
  H      -9.119745     -2.728848      2.905108
  H      -8.901900     -2.851017      4.658277
  H      -6.437225     -2.853752      4.165313
  H      -7.814007     -4.773759      2.423394
  H      -8.893408     -5.138583      4.526077
  H      -7.673959     -6.403268      4.329428
  H      -6.088259     -4.930654      5.767526
  H      -7.549991     -4.003527      6.217008
  H       0.046976     -3.173815      8.401273
  H       0.964737     -4.667023      8.749791
  H      -0.779086     -4.592254      9.080475
  H       0.557723     -4.432225      6.309251
  H      -0.237328     -5.869191      6.938014
  H      -1.346837     -3.945406      5.405582
  H      -3.563348     -4.188876      6.707936
  H      -2.055093     -6.734661      7.479003
  H      -2.687964     -5.465271      8.535566
  H      -5.020768     -5.954109      7.731795
  H      -4.371998     -7.261952      6.699355
  N      -4.544163     -2.763008      4.908270
  H      -4.455594     -1.837302      4.471033
  H      -4.316863     -2.685399      5.899559
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972672637714
  N      -3.017262     -3.389005      2.340609
  C      -2.447107     -4.182720      1.254747
  C      -2.197663     -5.604918      1.730428
  N      -3.372071     -6.094646      2.495070
  C      -4.492918     -6.504436      1.609129
  C      -5.810959     -6.349374      2.354378
  N      -5.830970     -5.048289      3.013029
  Mo     -4.090073     -4.371990      3.708657
  N      -3.171628     -5.443236      5.134952
  C      -2.367032     -6.580440      4.683631
  C      -3.010756     -7.175567      3.444842
  H      -2.313246     -7.373251      5.450802
  H      -1.321010     -6.279525      4.476227
  H      -3.944028     -7.678475      3.733915
  H      -2.355259     -7.917839      2.955002
  H      -6.639406     -6.432819      1.625358
  H      -5.948255     -7.187120      3.069162
  H      -4.491485     -5.828752      0.742767
  H      -4.342733     -7.536703      1.244512
  H      -1.482663     -3.767859      0.914629
  H      -3.112321     -4.182712      0.365631
  H      -1.343933     -5.595229      2.421418
  H      -1.966346     -6.286467      0.891751
  C      -5.246287      0.831137      1.869860
  C      -3.883961      0.154362      1.827039
  N      -3.947062     -1.179080      2.422968
  C      -2.711313     -1.965577      2.285850
  C      -1.701735     -1.523153      3.360123
  C      -0.289205     -2.028816      3.174370
  F      -0.178233     -3.416736      3.466918
  C      -8.265387     -0.966975      3.825825
  C      -8.424174     -2.478649      3.724698
  N      -7.138793     -3.106406      3.445268
  C      -7.173264     -4.557506      3.310619
  C      -7.804365     -5.321758      4.509847
  C      -7.173312     -4.964660      5.836679
  F      -7.517930     -5.933979      6.814211
  C      -0.010823     -4.288965      8.407733
  C      -0.270344     -4.762687      6.977562
  N      -1.490750     -4.208187      6.390237
  C      -2.785138     -4.922784      6.451492
  C      -2.850037     -5.976880      7.569335
  C      -4.193623     -6.674500      7.587923
  F      -4.243255     -7.564120      8.687077
  H      -5.196430      1.839336      1.435427
  H      -5.608013      0.912891      2.904505
  H      -5.988620      0.251895      1.299527
  H      -3.155633      0.759499      2.391525
  H      -3.512197      0.119284      0.778399
  H      -4.700065     -1.718360      1.983316
  H      -2.247331     -1.760986      1.290660
  H      -2.088011     -1.816825      4.348752
  H      -1.634808     -0.421436      3.354972
  H       0.060338     -1.902026      2.136630
  H       0.406593     -1.516975      3.855769
  H      -7.857819     -0.550671      2.894141
  H      -7.573971     -0.704446      4.641225
  H      -9.231610     -0.485055      4.032883
  H      -9.120266     -2.731989      2.905309
  H      -8.901469     -2.848777      4.658773
  H      -6.435937     -2.852885      4.162258
  H      -7.816174     -4.781966      2.433045
  H      -8.888612     -5.132627      4.543831
  H      -7.675470     -6.402703      4.341133
  H      -6.074980     -4.942950      5.769720
  H      -7.523973     -3.993437      6.217406
  H       0.026342     -3.190569      8.442365
  H       0.947102     -4.684447      8.779916
  H      -0.799519     -4.620626      9.097126
  H       0.561477     -4.422545      6.340327
  H      -0.234869     -5.869004      6.943701
  H      -1.336935     -3.933130      5.422606
  H      -3.563166     -4.186149      6.705214
  H      -2.056245     -6.732303      7.479550
  H      -2.704266     -5.469381      8.533800
  H      -5.027745     -5.966441      7.705513
  H      -4.362143     -7.270711      6.678987
  N      -4.545554     -2.759212      4.904732
  H      -4.455110     -1.834805      4.464876
  H      -4.319130     -2.677986      5.896008
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.971871490078
  N      -3.027007     -3.392455      2.337148
  C      -2.467609     -4.186379      1.246050
  C      -2.206172     -5.606891      1.726281
  N      -3.372225     -6.102350      2.500808
  C      -4.496026     -6.524901      1.623921
  C      -5.810110     -6.372026      2.374704
  N      -5.832995     -5.063732      3.021725
  Mo     -4.091064     -4.376138      3.708892
  N      -3.158482     -5.433571      5.137335
  C      -2.348309     -6.566369      4.686702
  C      -2.997698     -7.174648      3.455660
  H      -2.282119     -7.355075      5.458811
  H      -1.305739     -6.257908      4.470483
  H      -3.926293     -7.681826      3.754269
  H      -2.341551     -7.916465      2.966529
  H      -6.642675     -6.466099      1.649973
  H      -5.939252     -7.205636      3.097627
  H      -4.503700     -5.854465      0.752455
  H      -4.342560     -7.559513      1.265692
  H      -1.507866     -3.767710      0.893103
  H      -3.144235     -4.191935      0.363897
  H      -1.346551     -5.589565      2.411276
  H      -1.977864     -6.290472      0.888036
  C      -5.227991      0.889234      1.918615
  C      -3.877338      0.182017      1.837744
  N      -3.946159     -1.167858      2.431862
  C      -2.714522     -1.967125      2.289582
  C      -1.699786     -1.536607      3.368683
  C      -0.284541     -2.050634      3.184261
  F      -0.181660     -3.444384      3.469850
  C      -8.299668     -0.966940      3.759271
  C      -8.443274     -2.492604      3.695757
  N      -7.151034     -3.118692      3.429816
  C      -7.177749     -4.574618      3.312689
  C      -7.804392     -5.328714      4.521409
  C      -7.169047     -4.955224      5.843483
  F      -7.525308     -5.902921      6.840038
  C       0.003362     -4.308051      8.399490
  C      -0.266582     -4.767252      6.970166
  N      -1.485752     -4.201763      6.400704
  C      -2.778460     -4.913235      6.454276
  C      -2.849799     -5.968008      7.568521
  C      -4.187074     -6.674047      7.571767
  F      -4.242750     -7.565924      8.668659
  H      -5.174763      1.907853      1.474634
  H      -5.546589      0.980662      2.975129
  H      -6.006315      0.314812      1.365840
  H      -3.117952      0.776370      2.394672
  H      -3.538240      0.148894      0.770869
  H      -4.710226     -1.705084      1.988844
  H      -2.249149     -1.759353      1.296267
  H      -2.091165     -1.837018      4.354091
  H      -1.627662     -0.430462      3.369697
  H       0.069467     -1.918601      2.149063
  H       0.414282     -1.547133      3.869053
  H      -7.909701     -0.568025      2.809622
  H      -7.598763     -0.673349      4.566848
  H      -9.270418     -0.487861      3.961947
  H      -9.142750     -2.774115      2.878498
  H      -8.913016     -2.846653      4.641816
  H      -6.449567     -2.852799      4.148848
  H      -7.820557     -4.812089      2.435683
  H      -8.889649     -5.140067      4.555297
  H      -7.673645     -6.413084      4.362602
  H      -6.070160     -4.951648      5.773486
  H      -7.505392     -3.969232      6.208594
  H       0.041004     -3.209677      8.449140
  H       0.960068     -4.710105      8.756949
  H      -0.776700     -4.644594      9.088317
  H       0.558137     -4.424593      6.333924
  H      -0.232529     -5.873726      6.921702
  H      -1.328016     -3.921384      5.438354
  H      -3.555868     -4.175830      6.705889
  H      -2.051625     -6.719171      7.487840
  H      -2.718529     -5.459449      8.533621
  H      -5.026487     -5.971180      7.680922
  H      -4.340370     -7.271624      6.661137
  N      -4.549358     -2.756282      4.899189
  H      -4.462592     -1.831656      4.452984
  H      -4.319916     -2.669078      5.890818
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.970637124808
  N      -3.041529     -3.386774      2.332143
  C      -2.499243     -4.180456      1.232505
  C      -2.216749     -5.597698      1.718067
  N      -3.368451     -6.102450      2.509000
  C      -4.495705     -6.546635      1.647606
  C      -5.802288     -6.397238      2.407758
  N      -5.831326     -5.077547      3.034804
  Mo     -4.092002     -4.370545      3.708565
  N      -3.137101     -5.406106      5.136505
  C      -2.318151     -6.532362      4.687260
  C      -2.971497     -7.161035      3.468603
  H      -2.234006     -7.313128      5.465754
  H      -1.281988     -6.213161      4.458854
  H      -3.890509     -7.677118      3.780071
  H      -2.311750     -7.899458      2.979750
  H      -6.640550     -6.510222      1.691737
  H      -5.916436     -7.222333      3.143566
  H      -4.518650     -5.885661      0.768809
  H      -4.335711     -7.584414      1.299615
  H      -1.548646     -3.754672      0.857502
  H      -3.194732     -4.195985      0.363111
  H      -1.348114     -5.567623      2.392339
  H      -1.992937     -6.284292      0.880780
  C      -5.215380      0.922321      1.980588
  C      -3.881982      0.178564      1.848766
  N      -3.942181     -1.146956      2.452710
  C      -2.717684     -1.961322      2.295062
  C      -1.693566     -1.544995      3.374676
  C      -0.280914     -2.077030      3.191340
  F      -0.194712     -3.474108      3.483304
  C      -8.332199     -0.968867      3.680036
  C      -8.462378     -2.505147      3.656322
  N      -7.162118     -3.131025      3.407640
  C      -7.179608     -4.590759      3.314598
  C      -7.804293     -5.329268      4.534539
  C      -7.166474     -4.931980      5.851540
  F      -7.549122     -5.843191      6.877811
  C       0.032963     -4.355854      8.399002
  C      -0.258193     -4.778095      6.964772
  N      -1.476016     -4.186747      6.427174
  C      -2.771398     -4.892489      6.459976
  C      -2.860846     -5.955658      7.566521
  C      -4.192839     -6.676955      7.532902
  F      -4.267099     -7.573630      8.627223
  H      -5.178478      1.901153      1.519357
  H      -5.470893      1.057162      3.017613
  H      -6.024101      0.374681      1.503748
  H      -3.091515      0.750977      2.353371
  H      -3.593224      0.117623      0.787494
  H      -4.716331     -1.676810      2.037150
  H      -2.254735     -1.752117      1.300631
  H      -2.090998     -1.843647      4.359151
  H      -1.608820     -0.436402      3.378876
  H       0.076802     -1.952949      2.155402
  H       0.424304     -1.578064      3.873860
  H      -7.959507     -0.591416      2.712462
  H      -7.621392     -0.644980      4.477050
  H      -9.307057     -0.490956      3.877831
  H      -9.164187     -2.814337      2.842149
  H      -8.927188     -2.839238      4.612964
  H      -6.463448     -2.850446      4.128241
  H      -7.819964     -4.845581      2.438312
  H      -8.891167     -5.140525      4.566245
  H      -7.671647     -6.417318      4.390336
  H      -6.064648     -4.959423      5.783489
  H      -7.481262     -3.924103      6.188016
  H       0.078236     -3.254745      8.481779
  H       0.987560     -4.776630      8.733272
  H      -0.737072     -4.705491      9.082534
  H       0.557130     -4.426099      6.333689
  H      -0.231044     -5.887566      6.883744
  H      -1.309793     -3.890873      5.472941
  H      -3.548550     -4.153223      6.706118
  H      -2.053603     -6.698524      7.501823
  H      -2.757922     -5.451361      8.538963
  H      -5.044792     -5.984878      7.623083
  H      -4.315228     -7.274283      6.615279
  N      -4.561676     -2.744509      4.892345
  H      -4.475241     -1.822868      4.436610
  H      -4.326775     -2.647938      5.883066
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.971270347314
  N      -3.050059     -3.373084      2.324047
  C      -2.509532     -4.169251      1.224824
  C      -2.219686     -5.584362      1.708579
  N      -3.363372     -6.092876      2.508019
  C      -4.492685     -6.548720      1.656373
  C      -5.794377     -6.396291      2.421511
  N      -5.826158     -5.071762      3.039151
  Mo     -4.092159     -4.356592      3.704955
  N      -3.126140     -5.383266      5.128667
  C      -2.304061     -6.508338      4.679795
  C      -2.955039     -7.145594      3.466384
  H      -2.214008     -7.284104      5.459888
  H      -1.271369     -6.186306      4.447579
  H      -3.868097     -7.666401      3.782030
  H      -2.292484     -7.881148      2.976645
  H      -6.632422     -6.517788      1.710854
  H      -5.902946     -7.213967      3.162458
  H      -4.522667     -5.896291      0.773386
  H      -4.330832     -7.588319      1.315058
  H      -1.564066     -3.741305      0.844847
  H      -3.206756     -4.190092      0.359819
  H      -1.348757     -5.549478      2.376610
  H      -1.997323     -6.271718      0.871607
  C      -5.213122      0.872042      1.936694
  C      -3.872348      0.158059      1.823314
  N      -3.944734     -1.145644      2.436751
  C      -2.724578     -1.952296      2.284767
  C      -1.714136     -1.534561      3.362839
  C      -0.313887     -2.043380      3.178906
  F      -0.208928     -3.422970      3.477527
  C      -8.294620     -1.004180      3.738039
  C      -8.442547     -2.510728      3.676855
  N      -7.150095     -3.129352      3.412093
  C      -7.175028     -4.581000      3.312201
  C      -7.810245     -5.314307      4.529103
  C      -7.181771     -4.907960      5.847189
  F      -7.586832     -5.803062      6.882794
  C       0.041957     -4.405053      8.431060
  C      -0.251798     -4.796297      6.983193
  N      -1.465997     -4.181809      6.451259
  C      -2.770119     -4.880361      6.462140
  C      -2.879819     -5.951952      7.564523
  C      -4.216060     -6.670363      7.508939
  F      -4.311223     -7.573117      8.599963
  H      -5.156882      1.843387      1.470538
  H      -5.504798      1.009573      2.978064
  H      -6.010669      0.310378      1.449014
  H      -3.099357      0.742361      2.328497
  H      -3.551672      0.089934      0.767750
  H      -4.710363     -1.674268      2.029441
  H      -2.259419     -1.742165      1.291790
  H      -2.100878     -1.832027      4.347985
  H      -1.641390     -0.440760      3.368219
  H       0.030747     -1.923108      2.141710
  H       0.383313     -1.535769      3.857683
  H      -7.919361     -0.608032      2.787490
  H      -7.584034     -0.715736      4.520274
  H      -9.258919     -0.533544      3.959248
  H      -9.138988     -2.788054      2.871316
  H      -8.914640     -2.861348      4.616583
  H      -6.453606     -2.860960      4.127719
  H      -7.810582     -4.829826      2.435739
  H      -8.896515     -5.125243      4.554652
  H      -7.676984     -6.400484      4.390374
  H      -6.077997     -4.949464      5.787203
  H      -7.487028     -3.893238      6.167594
  H       0.105800     -3.300185      8.532144
  H       0.992694     -4.849079      8.770128
  H      -0.743171     -4.760073      9.102708
  H       0.572533     -4.439373      6.361977
  H      -0.238205     -5.909087      6.883621
  H      -1.290759     -3.867163      5.499904
  H      -3.546202     -4.137332      6.702443
  H      -2.073262     -6.696992      7.510071
  H      -2.788947     -5.453904      8.541742
  H      -5.067160     -5.978760      7.588689
  H      -4.326485     -7.261275      6.588595
  N      -4.570176     -2.738048      4.890520
  H      -4.486857     -1.820462      4.436548
  H      -4.331194     -2.640339      5.878996
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972151668413
  N      -3.035571     -3.377059      2.329038
  C      -2.479803     -4.172097      1.237102
  C      -2.209448     -5.590614      1.715453
  N      -3.367950     -6.091515      2.498770
  C      -4.494794     -6.526000      1.631224
  C      -5.805300     -6.372656      2.387908
  N      -5.831388     -5.059396      3.024289
  Mo     -4.094287     -4.361185      3.703852
  N      -3.148808     -5.411059      5.128722
  C      -2.331403     -6.539556      4.678414
  C      -2.978695     -7.157836      3.453048
  H      -2.256084     -7.324234      5.452180
  H      -1.292464     -6.224415      4.457883
  H      -3.900686     -7.673285      3.756597
  H      -2.317105     -7.894864      2.963066
  H      -6.639342     -6.476399      1.669033
  H      -5.927055     -7.199127      3.117445
  H      -4.510140     -5.862386      0.756019
  H      -4.337886     -7.561740      1.278801
  H      -1.525443     -3.750991      0.877842
  H      -3.159727     -4.182563      0.360648
  H      -1.346978     -5.568398      2.394310
  H      -1.982380     -6.274561      0.877638
  C      -5.227171      0.854314      1.890715
  C      -3.877727      0.158649      1.818146
  N      -3.947407     -1.159344      2.422051
  C      -2.721542     -1.956321      2.275878
  C      -1.707099     -1.522394      3.344740
  C      -0.299638     -2.048003      3.161346
  F      -0.204843     -3.436827      3.478485
  C      -8.261058     -0.992303      3.807776
  C      -8.424360     -2.493730      3.711908
  N      -7.140773     -3.119043      3.433550
  C      -7.176286     -4.567487      3.312762
  C      -7.809262     -5.317471      4.520455
  C      -7.171206     -4.953046      5.837494
  F      -7.538146     -5.897590      6.822639
  C      -0.005639     -4.351564      8.440646
  C      -0.268534     -4.771792      6.988350
  N      -1.488603     -4.187447      6.427491
  C      -2.783631     -4.900177      6.457314
  C      -2.865526     -5.961861      7.566455
  C      -4.200598     -6.672506      7.552910
  F      -4.265630     -7.567206      8.644949
  H      -5.173056      1.848740      1.445596
  H      -5.559004      0.959527      2.926818
  H      -5.990153      0.286695      1.356778
  H      -3.132953      0.753132      2.354458
  H      -3.526766      0.107034      0.769039
  H      -4.706773     -1.691139      1.999457
  H      -2.259926     -1.753984      1.279132
  H      -2.099917     -1.806077      4.337033
  H      -1.627070     -0.420652      3.332640
  H       0.053756     -1.942590      2.117270
  H       0.401426     -1.531179      3.833445
  H      -7.862811     -0.580267      2.871766
  H      -7.563624     -0.732677      4.607376
  H      -9.221765     -0.512930      4.025759
  H      -9.118156     -2.743792      2.899379
  H      -8.903192     -2.860507      4.644366
  H      -6.440740     -2.863557      4.147158
  H      -7.816818     -4.799978      2.437842
  H      -8.890402     -5.122667      4.559534
  H      -7.688471     -6.397503      4.359442
  H      -6.074137     -4.957039      5.771076
  H      -7.491932     -3.974583      6.203856
  H       0.045882     -3.250742      8.511872
  H       0.947927     -4.773470      8.811672
  H      -0.809027     -4.701971      9.112131
  H       0.567757     -4.413194      6.364992
  H      -0.242088     -5.880499      6.916384
  H      -1.321565     -3.891789      5.465371
  H      -3.564305     -4.165084      6.703781
  H      -2.063800     -6.709940      7.491966
  H      -2.746399     -5.458176      8.536031
  H      -5.041318     -5.974279      7.655157
  H      -4.343249     -7.267592      6.641612
  N      -4.565682     -2.745534      4.893369
  H      -4.479234     -1.825657      4.448243
  H      -4.337336     -2.656806      5.883062
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.970895117168
  N      -3.015746     -3.389337      2.341004
  C      -2.451121     -4.183220      1.252620
  C      -2.198314     -5.603629      1.728627
  N      -3.368521     -6.095546      2.500753
  C      -4.493598     -6.507792      1.620372
  C      -5.810350     -6.354939      2.373052
  N      -5.828703     -5.053011      3.026321
  Mo     -4.085499     -4.372919      3.715327
  N      -3.158028     -5.441775      5.139123
  C      -2.352382     -6.577387      4.685353
  C      -3.000682     -7.174309      3.449932
  H      -2.293910     -7.369766      5.452596
  H      -1.307120     -6.274524      4.473652
  H      -3.932370     -7.678525      3.744507
  H      -2.346068     -7.916192      2.957975
  H      -6.642688     -6.441566      1.647534
  H      -5.943844     -7.189791      3.092727
  H      -4.497367     -5.833308      0.752997
  H      -4.342756     -7.538941      1.255857
  H      -1.488298     -3.769512      0.906644
  H      -3.120218     -4.184943      0.366930
  H      -1.341814     -5.592067      2.416099
  H      -1.969383     -6.285198      0.889373
  C      -5.247962      0.838410      1.866685
  C      -3.888544      0.165964      1.834512
  N      -3.953795     -1.183304      2.421068
  C      -2.718379     -1.966413      2.280049
  C      -1.708949     -1.521276      3.353136
  C      -0.308670     -2.000587      3.153448
  F      -0.180402     -3.370748      3.429593
  C      -8.281718     -0.940912      3.778857
  C      -8.425410     -2.470862      3.706170
  N      -7.135191     -3.104255      3.446641
  C      -7.170605     -4.557833      3.322204
  C      -7.802246     -5.316185      4.525995
  C      -7.162854     -4.975117      5.847605
  F      -7.506570     -5.951927      6.807945
  C       0.006375     -4.331857      8.420434
  C      -0.254089     -4.782757      6.978507
  N      -1.482035     -4.211382      6.407991
  C      -2.778725     -4.926411      6.461029
  C      -2.853350     -5.980742      7.584187
  C      -4.203405     -6.681883      7.581796
  F      -4.261854     -7.562914      8.698730
  H      -5.197646      1.860302      1.443019
  H      -5.623524      0.905188      2.900520
  H      -5.973529      0.260155      1.279926
  H      -3.174843      0.774884      2.415815
  H      -3.503130      0.143639      0.783464
  H      -4.702578     -1.722653      1.968335
  H      -2.258912     -1.764076      1.281999
  H      -2.073510     -1.818912      4.338551
  H      -1.656708     -0.432111      3.360053
  H       0.017797     -1.867366      2.119051
  H       0.389888     -1.487796      3.833396
  H      -7.868116     -0.542233      2.834802
  H      -7.600112     -0.654453      4.608006
  H      -9.255621     -0.451876      3.962202
  H      -9.115835     -2.744259      2.877021
  H      -8.904130     -2.828864      4.650346
  H      -6.438006     -2.843237      4.169334
  H      -7.813691     -4.786935      2.446057
  H      -8.882220     -5.117500      4.567800
  H      -7.686623     -6.396122      4.354799
  H      -6.069391     -4.957015      5.781305
  H      -7.499822     -4.011977      6.241133
  H       0.039715     -3.239367      8.466290
  H       0.964627     -4.727498      8.791392
  H      -0.788809     -4.675045      9.105566
  H       0.584375     -4.433218      6.342400
  H      -0.224543     -5.887318      6.932993
  H      -1.327250     -3.930361      5.438337
  H      -3.558586     -4.187340      6.710949
  H      -2.048955     -6.732749      7.503378
  H      -2.723454     -5.473144      8.557874
  H      -5.057981     -5.971894      7.680563
  H      -4.349935     -7.288121      6.660638
  N      -4.542740     -2.758905      4.908178
  H      -4.452269     -1.836843      4.470140
  H      -4.319111     -2.679601      5.898615
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.970127691526
  N      -3.027658     -3.385152      2.347074
  C      -2.460503     -4.182379      1.264188
  C      -2.202536     -5.599917      1.744595
  N      -3.370143     -6.091290      2.512395
  C      -4.485362     -6.505581      1.631083
  C      -5.801109     -6.355720      2.377981
  N      -5.828572     -5.054999      3.031534
  Mo     -4.092306     -4.366447      3.721444
  N      -3.159366     -5.425397      5.146940
  C      -2.360121     -6.564745      4.692903
  C      -3.006184     -7.164067      3.461060
  H      -2.302853     -7.352294      5.461072
  H      -1.316381     -6.267620      4.478885
  H      -3.936357     -7.663106      3.755555
  H      -2.354181     -7.908867      2.971107
  H      -6.628477     -6.443439      1.652772
  H      -5.932977     -7.190254      3.093174
  H      -4.488424     -5.831059      0.768473
  H      -4.328989     -7.535592      1.265314
  H      -1.501526     -3.766823      0.917131
  H      -3.128297     -4.190900      0.379692
  H      -1.350483     -5.581890      2.433435
  H      -1.968446     -6.284024      0.908885
  C      -5.235666      0.856940      1.891252
  C      -3.877578      0.178728      1.842560
  N      -3.953898     -1.171371      2.433632
  C      -2.721244     -1.960841      2.292487
  C      -1.706926     -1.521699      3.366237
  C      -0.294511     -2.033932      3.182421
  F      -0.189822     -3.421888      3.478185
  C      -8.326408     -0.961537      3.732546
  C      -8.456239     -2.488997      3.673883
  N      -7.155647     -3.112996      3.430853
  C      -7.176057     -4.568098      3.313250
  C      -7.807068     -5.326154      4.514549
  C      -7.191168     -4.939480      5.849415
  F      -7.562720     -5.876904      6.866036
  C       0.044303     -4.347969      8.384391
  C      -0.248468     -4.797123      6.959893
  N      -1.475051     -4.210453      6.419623
  C      -2.770314     -4.919757      6.467554
  C      -2.838622     -5.985266      7.568868
  C      -4.173445     -6.678225      7.589830
  F      -4.226848     -7.584330      8.659432
  H      -5.168773      1.877137      1.454918
  H      -5.595472      0.933709      2.942311
  H      -5.992491      0.274875      1.310123
  H      -3.141746      0.784737      2.420025
  H      -3.503303      0.154206      0.781582
  H      -4.712024     -1.709315      1.982747
  H      -2.259569     -1.756475      1.296519
  H      -2.094776     -1.812666      4.354608
  H      -1.636254     -0.418291      3.359844
  H       0.055730     -1.910767      2.146193
  H       0.405018     -1.524043      3.862696
  H      -7.921706     -0.570327      2.786910
  H      -7.642187     -0.659726      4.553166
  H      -9.306926     -0.482443      3.914398
  H      -9.140723     -2.777469      2.845098
  H      -8.938964     -2.839477      4.614631
  H      -6.464925     -2.842749      4.159842
  H      -7.811447     -4.808239      2.432323
  H      -8.898242     -5.146260      4.532496
  H      -7.661679     -6.412492      4.359767
  H      -6.087711     -4.940689      5.793862
  H      -7.539691     -3.938714      6.197500
  H       0.061070     -3.263700      8.445168
  H       1.002575     -4.731919      8.708825
  H      -0.708181     -4.693809      9.085378
  H       0.569690     -4.455148      6.312446
  H      -0.221535     -5.898145      6.904478
  H      -1.323124     -3.918849      5.457723
  H      -3.538579     -4.179272      6.729969
  H      -2.058164     -6.743162      7.470944
  H      -2.685362     -5.488381      8.527793
  H      -4.981914     -5.973903      7.722015
  H      -4.355776     -7.256700      6.692858
  N      -4.551996     -2.752196      4.913305
  H      -4.463072     -1.828801      4.473075
  H      -4.315464     -2.673431      5.901078
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.970707226256
  N      -3.045016     -3.377320      2.331983
  C      -2.491758     -4.173538      1.239833
  C      -2.209406     -5.588728      1.726453
  N      -3.362650     -6.094659      2.511889
  C      -4.485287     -6.533765      1.645518
  C      -5.795320     -6.386832      2.400919
  N      -5.827461     -5.072826      3.035504
  Mo     -4.093083     -4.363321      3.713726
  N      -3.137739     -5.402241      5.141764
  C      -2.319289     -6.530641      4.691702
  C      -2.969653     -7.154734      3.470530
  H      -2.237831     -7.313270      5.468126
  H      -1.281506     -6.213563      4.466507
  H      -3.890679     -7.668862      3.779112
  H      -2.309468     -7.894807      2.983283
  H      -6.629500     -6.493958      1.681632
  H      -5.913794     -7.214179      3.131178
  H      -4.504736     -5.869272      0.771482
  H      -4.323357     -7.569045      1.292500
  H      -1.540264     -3.748418      0.871901
  H      -3.178780     -4.191797      0.365712
  H      -1.345602     -5.556281      2.404811
  H      -1.978258     -6.274025      0.890503
  C      -5.228078      0.906589      1.942061
  C      -3.883895      0.192238      1.841133
  N      -3.954850     -1.148283      2.441121
  C      -2.728706     -1.952619      2.285025
  C      -1.699427     -1.527550      3.354633
  C      -0.282604     -2.080159      3.176671
  F      -0.208871     -3.483608      3.493011
  C      -8.308323     -1.007586      3.732626
  C      -8.450497     -2.516344      3.671299
  N      -7.155276     -3.132070      3.417327
  C      -7.177658     -4.585362      3.306903
  C      -7.811187     -5.331620      4.514354
  C      -7.200716     -4.917233      5.846050
  F      -7.596152     -5.820865      6.889345
  C       0.053474     -4.380487      8.396361
  C      -0.250536     -4.802472      6.966763
  N      -1.470076     -4.193407      6.438280
  C      -2.770082     -4.892651      6.467257
  C      -2.868725     -5.951425      7.578704
  C      -4.208562     -6.662194      7.542830
  F      -4.291615     -7.551662      8.644236
  H      -5.165389      1.919935      1.490235
  H      -5.530530      1.007299      3.006138
  H      -6.027461      0.335843      1.403124
  H      -3.109743      0.781143      2.381275
  H      -3.559744      0.150205      0.772395
  H      -4.727607     -1.681258      2.011700
  H      -2.271977     -1.746378      1.287395
  H      -2.104723     -1.810861      4.346405
  H      -1.604294     -0.412604      3.339916
  H       0.084172     -1.973651      2.135796
  H       0.426108     -1.574722      3.851770
  H      -7.923425     -0.611586      2.788343
  H      -7.606720     -0.715534      4.522627
  H      -9.277214     -0.539026      3.943911
  H      -9.139060     -2.797477      2.858871
  H      -8.929088     -2.868932      4.606689
  H      -6.463205     -2.864900      4.141066
  H      -7.810644     -4.831270      2.426232
  H      -8.903911     -5.155489      4.525063
  H      -7.658887     -6.420723      4.375285
  H      -6.095317     -4.941414      5.793050
  H      -7.532648     -3.896221      6.165416
  H       0.098943     -3.288303      8.472855
  H       1.007235     -4.799177      8.720920
  H      -0.711809     -4.722174      9.088647
  H       0.568557     -4.462470      6.325660
  H      -0.237598     -5.906140      6.893130
  H      -1.306851     -3.891719      5.482916
  H      -3.542842     -4.146867      6.711289
  H      -2.064827     -6.700006      7.516834
  H      -2.763974     -5.445344      8.552198
  H      -5.059055     -5.962171      7.626810
  H      -4.332265     -7.263704      6.624056
  N      -4.563263     -2.739712      4.897187
  H      -4.479550     -1.816165      4.446823
  H      -4.320929     -2.649389      5.885619
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.971805681937
  N      -3.054970     -3.373491      2.323476
  C      -2.516171     -4.167125      1.221605
  C      -2.219562     -5.582137      1.708010
  N      -3.362538     -6.096575      2.509351
  C      -4.494749     -6.556061      1.657308
  C      -5.799821     -6.409668      2.424031
  N      -5.832112     -5.082237      3.037959
  Mo     -4.096640     -4.362142      3.705830
  N      -3.127318     -5.388505      5.133862
  C      -2.294458     -6.506800      4.685598
  C      -2.947021     -7.148347      3.472662
  H      -2.194516     -7.285189      5.467553
  H      -1.262099     -6.174077      4.451691
  H      -3.859960     -7.675223      3.791676
  H      -2.280125     -7.882614      2.985179
  H      -6.642925     -6.536223      1.711961
  H      -5.904828     -7.228808      3.171521
  H      -4.528868     -5.901256      0.771400
  H      -4.329748     -7.596101      1.316603
  H      -1.570457     -3.736487      0.836849
  H      -3.219106     -4.189147      0.357681
  H      -1.345496     -5.543406      2.376338
  H      -1.995099     -6.268207      0.870685
  C      -5.211525      0.924092      1.939578
  C      -3.880976      0.180168      1.820908
  N      -3.956339     -1.139075      2.432872
  C      -2.734471     -1.949224      2.283075
  C      -1.718272     -1.530578      3.361987
  C      -0.307266     -2.055451      3.187679
  F      -0.212674     -3.446689      3.492103
  C      -8.283965     -1.003722      3.713936
  C      -8.438078     -2.515565      3.672104
  N      -7.151636     -3.137246      3.407063
  C      -7.180884     -4.590889      3.311548
  C      -7.813542     -5.324835      4.529733
  C      -7.178605     -4.933170      5.844117
  F      -7.573222     -5.840438      6.859531
  C       0.038169     -4.429966      8.430630
  C      -0.259390     -4.798815      6.972050
  N      -1.477728     -4.177512      6.449214
  C      -2.774696     -4.880425      6.464170
  C      -2.872966     -5.943913      7.568610
  C      -4.203348     -6.653357      7.537138
  F      -4.287194     -7.554435      8.625968
  H      -5.151405      1.913036      1.474091
  H      -5.478183      1.054036      2.989013
  H      -6.031852      0.373391      1.444480
  H      -3.086898      0.752342      2.329027
  H      -3.582211      0.116051      0.760562
  H      -4.731306     -1.667732      2.018611
  H      -2.270100     -1.739255      1.290471
  H      -2.117093     -1.827143      4.347699
  H      -1.638016     -0.425858      3.360460
  H       0.052398     -1.935353      2.151971
  H       0.389424     -1.551089      3.869362
  H      -7.919269     -0.614731      2.754914
  H      -7.564253     -0.707108      4.485674
  H      -9.241354     -0.531017      3.940983
  H      -9.139454     -2.800907      2.871653
  H      -8.903936     -2.859599      4.619138
  H      -6.451928     -2.867230      4.119934
  H      -7.818473     -4.841561      2.436221
  H      -8.897217     -5.132309      4.561552
  H      -7.686910     -6.409787      4.385738
  H      -6.079315     -4.965967      5.782111
  H      -7.480755     -3.930495      6.180387
  H       0.132495     -3.319552      8.532909
  H       0.987457     -4.905719      8.785699
  H      -0.774622     -4.777779      9.095377
  H       0.568416     -4.436297      6.350381
  H      -0.253895     -5.909569      6.863383
  H      -1.307662     -3.870218      5.496644
  H      -3.551993     -4.139195      6.705763
  H      -2.072948     -6.693506      7.507876
  H      -2.768500     -5.440813      8.534970
  H      -5.041863     -5.954147      7.626457
  H      -4.330816     -7.245341      6.627474
  N      -4.574090     -2.734535      4.884051
  H      -4.492013     -1.813474      4.427766
  H      -4.337005     -2.636509      5.874560
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972120210015
  N      -3.038020     -3.374999      2.334753
  C      -2.486672     -4.173761      1.244043
  C      -2.213021     -5.589862      1.723523
  N      -3.367307     -6.089604      2.510357
  C      -4.492723     -6.530012      1.646956
  C      -5.801160     -6.374548      2.404361
  N      -5.830851     -5.059415      3.034471
  Mo     -4.096188     -4.356842      3.711031
  N      -3.142438     -5.399288      5.135900
  C      -2.325296     -6.526902      4.684952
  C      -2.974305     -7.150400      3.464532
  H      -2.245153     -7.307323      5.460562
  H      -1.288968     -6.211113      4.458770
  H      -3.893002     -7.665051      3.772785
  H      -2.314091     -7.887583      2.973977
  H      -6.633243     -6.483062      1.688517
  H      -5.920182     -7.195790      3.135775
  H      -4.510404     -5.871072      0.770247
  H      -4.333734     -7.566351      1.298090
  H      -1.536081     -3.753689      0.879878
  H      -3.168733     -4.188693      0.371687
  H      -1.350672     -5.564258      2.399796
  H      -1.986911     -6.276036      0.887139
  C      -5.217013      0.855998      1.892308
  C      -3.868795      0.162324      1.816894
  N      -3.944637     -1.154848      2.421928
  C      -2.721188     -1.954601      2.279304
  C      -1.709514     -1.519598      3.348270
  C      -0.303681     -2.041350      3.167294
  F      -0.205196     -3.425988      3.492816
  C      -8.294511     -0.979693      3.769909
  C      -8.440537     -2.492613      3.692209
  N      -7.148491     -3.116926      3.428620
  C      -7.177065     -4.567790      3.318796
  C      -7.811820     -5.311644      4.529782
  C      -7.166968     -4.955295      5.841544
  F      -7.542480     -5.895538      6.819728
  C       0.025269     -4.385244      8.426943
  C      -0.263015     -4.779036      6.975676
  N      -1.488453     -4.179000      6.448892
  C      -2.781103     -4.895547      6.468054
  C      -2.867009     -5.961708      7.572243
  C      -4.198543     -6.690226      7.532116
  F      -4.267957     -7.585308      8.624410
  H      -5.160325      1.844375      1.444052
  H      -5.551620      0.965773      2.930919
  H      -5.979062      0.286707      1.364453
  H      -3.124547      0.758010      2.354633
  H      -3.512821      0.111129      0.764712
  H      -4.704311     -1.684134      1.998884
  H      -2.256973     -1.754755      1.283521
  H      -2.101674     -1.802071      4.340691
  H      -1.631785     -0.420319      3.335129
  H       0.048697     -1.941017      2.122419
  H       0.394363     -1.519547      3.836892
  H      -7.900011     -0.577437      2.825452
  H      -7.598975     -0.699478      4.575621
  H      -9.263987     -0.501707      3.975729
  H      -9.131252     -2.760461      2.873623
  H      -8.919436     -2.851050      4.629930
  H      -6.452656     -2.850926      4.145912
  H      -7.815330     -4.808245      2.443956
  H      -8.889625     -5.109927      4.574707
  H      -7.701024     -6.389985      4.368313
  H      -6.070961     -4.969178      5.775534
  H      -7.473681     -3.980531      6.209360
  H       0.068412     -3.287534      8.524901
  H       0.982264     -4.806516      8.763974
  H      -0.753966     -4.751460      9.103820
  H       0.557398     -4.409573      6.347259
  H      -0.237657     -5.885574      6.878031
  H      -1.324746     -3.875974      5.489740
  H      -3.561686     -4.161343      6.714889
  H      -2.053036     -6.698858      7.503850
  H      -2.768095     -5.459882      8.550908
  H      -5.056700     -6.002741      7.623746
  H      -4.318104     -7.288339      6.609313
  N      -4.570283     -2.740614      4.897070
  H      -4.485641     -1.821301      4.451827
  H      -4.341641     -2.652039      5.886599
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.971327141259
  N      -3.026518     -3.389563      2.332392
  C      -2.475268     -4.186662      1.238557
  C      -2.203945     -5.602811      1.723420
  N      -3.362894     -6.102277      2.506729
  C      -4.487451     -6.535215      1.635672
  C      -5.799158     -6.381443      2.390247
  N      -5.822880     -5.068471      3.025070
  Mo     -4.087984     -4.370335      3.713878
  N      -3.146810     -5.420833      5.142397
  C      -2.328730     -6.549980      4.691619
  C      -2.976099     -7.168434      3.464368
  H      -2.253675     -7.336456      5.465396
  H      -1.288922     -6.234874      4.471957
  H      -3.899662     -7.683073      3.768017
  H      -2.315092     -7.907451      2.976900
  H      -6.632856     -6.485272      1.668652
  H      -5.923673     -7.206640      3.122112
  H      -4.499820     -5.871389      0.760770
  H      -4.331128     -7.570565      1.282894
  H      -1.519629     -3.767114      0.873385
  H      -3.160894     -4.200365      0.362214
  H      -1.340794     -5.577382      2.404487
  H      -1.976247     -6.288301      0.886365
  C      -5.263999      0.881574      1.934638
  C      -3.912665      0.185354      1.857279
  N      -3.956544     -1.172770      2.433347
  C      -2.723513     -1.966118      2.269947
  C      -1.694183     -1.527526      3.336683
  C      -0.295864     -2.040416      3.135762
  F      -0.195045     -3.416040      3.432196
  C      -8.264290     -0.979954      3.769289
  C      -8.420471     -2.482143      3.664243
  N      -7.127380     -3.116916      3.420945
  C      -7.167289     -4.566988      3.299008
  C      -7.811894     -5.313373      4.501547
  C      -7.186418     -4.946681      5.834482
  F      -7.564172     -5.891851      6.836475
  C       0.023750     -4.368763      8.420174
  C      -0.249515     -4.791363      6.976053
  N      -1.478732     -4.196476      6.432152
  C      -2.778226     -4.907921      6.468658
  C      -2.863222     -5.965733      7.587351
  C      -4.208666     -6.653933      7.588941
  F      -4.277888     -7.553117      8.684031
  H      -5.237465      1.910909      1.519309
  H      -5.607464      0.948074      2.975993
  H      -5.992541      0.313099      1.367409
  H      -3.189429      0.783988      2.422248
  H      -3.561326      0.163361      0.797627
  H      -4.711323     -1.707354      1.987111
  H      -2.275390     -1.768070      1.264657
  H      -2.064741     -1.812320      4.324632
  H      -1.620479     -0.431774      3.338904
  H       0.034407     -1.930394      2.096954
  H       0.418104     -1.526480      3.805766
  H      -7.823796     -0.574408      2.850561
  H      -7.600499     -0.723390      4.601383
  H      -9.237029     -0.490175      3.948502
  H      -9.089245     -2.729422      2.827526
  H      -8.927568     -2.846252      4.583750
  H      -6.443645     -2.864092      4.154473
  H      -7.799538     -4.798869      2.416810
  H      -8.897160     -5.113047      4.524840
  H      -7.688211     -6.400062      4.345730
  H      -6.083861     -4.957953      5.778044
  H      -7.517402     -3.950530      6.196106
  H       0.047561     -3.283930      8.490333
  H       0.982523     -4.762672      8.764330
  H      -0.755485     -4.725970      9.107533
  H       0.583685     -4.434909      6.338506
  H      -0.225715     -5.892124      6.907916
  H      -1.320720     -3.904472      5.467475
  H      -3.556763     -4.164531      6.713623
  H      -2.070154     -6.725494      7.508586
  H      -2.729129     -5.462757      8.552212
  H      -5.037493     -5.939999      7.698188
  H      -4.368607     -7.240918      6.679237
  N      -4.558669     -2.745212      4.896427
  H      -4.468442     -1.824201      4.449349
  H      -4.332970     -2.657396      5.887462
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.970942676815
  N      -3.039365     -3.366800      2.336680
  C      -2.488170     -4.157524      1.239969
  C      -2.204716     -5.572096      1.719622
  N      -3.356811     -6.078727      2.510786
  C      -4.485474     -6.511218      1.647552
  C      -5.796324     -6.373349      2.416265
  N      -5.824095     -5.062726      3.051398
  Mo     -4.083550     -4.358480      3.723729
  N      -3.126847     -5.408714      5.141087
  C      -2.308038     -6.533397      4.682847
  C      -2.961890     -7.145331      3.460878
  H      -2.224919     -7.320424      5.453137
  H      -1.269816     -6.215390      4.456046
  H      -3.883734     -7.659617      3.771040
  H      -2.302801     -7.882397      2.965763
  H      -6.641681     -6.481994      1.702021
  H      -5.906200     -7.203986      3.151991
  H      -4.511392     -5.840923      0.775110
  H      -4.323057     -7.542852      1.288479
  H      -1.536638     -3.732704      0.867391
  H      -3.179305     -4.172148      0.368605
  H      -1.337134     -5.543781      2.394094
  H      -1.976718     -6.252152      0.879302
  C      -5.247042      0.862795      1.867624
  C      -3.894680      0.173090      1.821203
  N      -3.975193     -1.160483      2.425025
  C      -2.742234     -1.943578      2.281895
  C      -1.725864     -1.501719      3.349026
  C      -0.314571     -2.019704      3.162142
  F      -0.212601     -3.407305      3.470519
  C      -8.313519     -0.960353      3.691872
  C      -8.442011     -2.500720      3.684990
  N      -7.150065     -3.120097      3.434575
  C      -7.172137     -4.577188      3.330436
  C      -7.799070     -5.327651      4.538308
  C      -7.182509     -4.923994      5.867223
  F      -7.571030     -5.837969      6.901849
  C       0.051874     -4.456261      8.447202
  C      -0.234530     -4.837552      6.987330
  N      -1.456172     -4.210425      6.450847
  C      -2.762162     -4.910308      6.471745
  C      -2.864479     -5.975718      7.581377
  C      -4.210762     -6.672363      7.554301
  F      -4.296195     -7.570750      8.647402
  H      -5.164582      1.877074      1.420436
  H      -5.596060      0.950684      2.914329
  H      -6.026967      0.287975      1.292605
  H      -3.143653      0.772392      2.381895
  H      -3.530814      0.134124      0.765930
  H      -4.734470     -1.700482      1.986208
  H      -2.286264     -1.737665      1.284084
  H      -2.112414     -1.787837      4.340835
  H      -1.653564     -0.398063      3.336707
  H       0.032905     -1.906663      2.122312
  H       0.389325     -1.505098      3.834704
  H      -7.941094     -0.587080      2.720804
  H      -7.606630     -0.627694      4.484750
  H      -9.284446     -0.484477      3.888021
  H      -9.142358     -2.819217      2.876372
  H      -8.899468     -2.835723      4.646907
  H      -6.453238     -2.841348      4.153287
  H      -7.810011     -4.826625      2.453165
  H      -8.890331     -5.149092      4.555642
  H      -7.652004     -6.417691      4.394376
  H      -6.083425     -4.944478      5.812744
  H      -7.513956     -3.904480      6.196153
  H       0.114252     -3.363579      8.537456
  H       1.004726     -4.893400      8.797255
  H      -0.749603     -4.811462      9.121847
  H       0.607369     -4.479729      6.358675
  H      -0.234623     -5.941643      6.895387
  H      -1.294524     -3.899479      5.489830
  H      -3.533269     -4.162705      6.717979
  H      -2.069426     -6.731342      7.510785
  H      -2.746298     -5.476634      8.554120
  H      -5.047860     -5.964971      7.649610
  H      -4.350468     -7.261743      6.636912
  N      -4.546327     -2.744679      4.910305
  H      -4.458446     -1.823095      4.470192
  H      -4.310699     -2.664898      5.896904
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972317705649
  N      -3.049991     -3.373709      2.337988
  C      -2.494856     -4.167878      1.246954
  C      -2.213281     -5.583186      1.728960
  N      -3.366617     -6.089387      2.515467
  C      -4.490878     -6.528272      1.650178
  C      -5.802905     -6.384674      2.408513
  N      -5.836343     -5.071862      3.041986
  Mo     -4.100660     -4.362463      3.717788
  N      -3.141074     -5.403596      5.144099
  C      -2.321069     -6.528942      4.691153
  C      -2.972171     -7.150485      3.471008
  H      -2.236320     -7.311491      5.466156
  H      -1.284205     -6.209861      4.463671
  H      -3.892504     -7.665292      3.780983
  H      -2.311451     -7.888875      2.981258
  H      -6.639021     -6.493284      1.691260
  H      -5.918066     -7.211845      3.140178
  H      -4.512577     -5.862327      0.776548
  H      -4.326571     -7.562100      1.295828
  H      -1.544460     -3.743887      0.881031
  H      -3.179146     -4.184196      0.374191
  H      -1.349959     -5.552738      2.406312
  H      -1.981944     -6.266789      0.892362
  C      -5.202915      0.903794      1.878128
  C      -3.862603      0.182187      1.815282
  N      -3.962233     -1.147672      2.424531
  C      -2.736725     -1.948828      2.293846
  C      -1.730320     -1.521641      3.375923
  C      -0.316433     -2.030940      3.204511
  F      -0.208240     -3.418683      3.499070
  C      -8.297019     -0.985657      3.713398
  C      -8.445615     -2.507142      3.684275
  N      -7.158587     -3.131735      3.425380
  C      -7.184768     -4.585988      3.322716
  C      -7.812510     -5.333827      4.533626
  C      -7.182438     -4.950276      5.852812
  F      -7.563153     -5.873772      6.858078
  C       0.054562     -4.416045      8.396390
  C      -0.256581     -4.805108      6.953771
  N      -1.482893     -4.188551      6.445415
  C      -2.775390     -4.898631      6.471447
  C      -2.859525     -5.958567      7.576836
  C      -4.189974     -6.674939      7.553316
  F      -4.257737     -7.563282      8.650393
  H      -5.114470      1.897656      1.416510
  H      -5.516401      1.018351      2.920526
  H      -6.013885      0.347183      1.337816
  H      -3.082908      0.763925      2.362514
  H      -3.520429      0.132137      0.758577
  H      -4.733351     -1.679176      1.986263
  H      -2.265846     -1.738845      1.305164
  H      -2.125967     -1.821600      4.360558
  H      -1.660656     -0.418689      3.373057
  H       0.041094     -1.900116      2.173039
  H       0.374547     -1.526533      3.890898
  H      -7.926207     -0.605012      2.749027
  H      -7.583530     -0.678608      4.495118
  H      -9.259068     -0.507275      3.927589
  H      -9.145181     -2.801781      2.879153
  H      -8.911619     -2.845970      4.637051
  H      -6.459331     -2.858921      4.139819
  H      -7.823408     -4.833519      2.447338
  H      -8.898003     -5.148244      4.564572
  H      -7.679546     -6.417612      4.381313
  H      -6.085780     -4.965206      5.792639
  H      -7.501514     -3.954671      6.199233
  H       0.112775     -3.320495      8.490086
  H       1.011422     -4.852426      8.720950
  H      -0.722664     -4.769449      9.082645
  H       0.559268     -4.447258      6.313948
  H      -0.245665     -5.908234      6.857026
  H      -1.327423     -3.885535      5.488101
  H      -3.549441     -4.159068      6.721471
  H      -2.055303     -6.702933      7.506012
  H      -2.748757     -5.452360      8.546411
  H      -5.038667     -5.977309      7.644408
  H      -4.319477     -7.278974      6.639578
  N      -4.570052     -2.741834      4.898718
  H      -4.486973     -1.818902      4.452850
  H      -4.332753     -2.656064      5.887212
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972470558567
  N      -3.041509     -3.373510      2.331423
  C      -2.502346     -4.174369      1.235138
  C      -2.214293     -5.587430      1.722451
  N      -3.360107     -6.092287      2.518692
  C      -4.486162     -6.546877      1.662849
  C      -5.790784     -6.391051      2.422758
  N      -5.824369     -5.067959      3.040198
  Mo     -4.092267     -4.354067      3.713299
  N      -3.129504     -5.381754      5.142010
  C      -2.304046     -6.504923      4.693443
  C      -2.954446     -7.143595      3.479733
  H      -2.210767     -7.280550      5.474461
  H      -1.271918     -6.180143      4.459910
  H      -3.867874     -7.663338      3.795983
  H      -2.291826     -7.880307      2.992320
  H      -6.624742     -6.511701      1.710053
  H      -5.902998     -7.206159      3.162759
  H      -4.511000     -5.895306      0.780344
  H      -4.323847     -7.586156      1.322115
  H      -1.557073     -3.749976      0.854170
  H      -3.198978     -4.198050      0.370456
  H      -1.346312     -5.550875      2.393602
  H      -1.989670     -6.276903      0.887722
  C      -5.227974      0.883081      1.943383
  C      -3.884175      0.176795      1.831660
  N      -3.944482     -1.143789      2.434821
  C      -2.721284     -1.951136      2.277947
  C      -1.696293     -1.522040      3.345472
  C      -0.290029     -2.058451      3.162531
  F      -0.203515     -3.446355      3.490043
  C      -8.331691     -0.990812      3.718175
  C      -8.459915     -2.505829      3.652151
  N      -7.155796     -3.122147      3.408393
  C      -7.174308     -4.576515      3.311106
  C      -7.812770     -5.310354      4.526122
  C      -7.173377     -4.935543      5.840692
  F      -7.568618     -5.852384      6.841596
  C       0.062130     -4.443575      8.417960
  C      -0.252794     -4.802361      6.966187
  N      -1.477190     -4.171715      6.465414
  C      -2.775698     -4.879430      6.475433
  C      -2.876780     -5.947458      7.579366
  C      -4.211745     -6.661966      7.535196
  F      -4.298921     -7.568166      8.620809
  H      -5.180942      1.884855      1.495655
  H      -5.538999      0.989966      3.002543
  H      -6.002481      0.310403      1.421455
  H      -3.127774      0.768336      2.354687
  H      -3.555078      0.123481      0.771032
  H      -4.709399     -1.672290      2.020324
  H      -2.263383     -1.751816      1.278616
  H      -2.090239     -1.802602      4.337581
  H      -1.609304     -0.418080      3.334311
  H       0.062834     -1.962772      2.118165
  H       0.416281     -1.540553      3.829389
  H      -7.941000     -0.593713      2.774767
  H      -7.637818     -0.693464      4.522608
  H      -9.309744     -0.522934      3.916396
  H      -9.143580     -2.790364      2.829428
  H      -8.943203     -2.858756      4.586302
  H      -6.467371     -2.845791      4.133875
  H      -7.806990     -4.828839      2.432961
  H      -8.893386     -5.108912      4.562144
  H      -7.697238     -6.392947      4.376156
  H      -6.073630     -4.969857      5.779965
  H      -7.471340     -3.943085      6.188468
  H       0.136434     -3.340223      8.533948
  H       1.017682     -4.903059      8.741298
  H      -0.723704     -4.805511      9.093010
  H       0.564309     -4.433616      6.336844
  H      -0.246106     -5.909764      6.846070
  H      -1.313821     -3.861636      5.512007
  H      -3.553131     -4.137262      6.716829
  H      -2.071455     -6.693445      7.518379
  H      -2.778027     -5.448087      8.552967
  H      -5.056540     -5.966966      7.625630
  H      -4.334227     -7.248369      6.616235
  N      -4.568186     -2.728487      4.890618
  H      -4.483274     -1.808610      4.437601
  H      -4.336445     -2.633609      5.881595
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972477345322
  N      -3.050910     -3.370782      2.325767
  C      -2.512961     -4.166777      1.224972
  C      -2.217061     -5.579158      1.709184
  N      -3.358708     -6.090452      2.513512
  C      -4.493018     -6.548999      1.663851
  C      -5.797288     -6.402974      2.437593
  N      -5.826534     -5.076214      3.047991
  Mo     -4.092321     -4.357840      3.715980
  N      -3.120930     -5.390036      5.138749
  C      -2.288534     -6.506908      4.685246
  C      -2.941807     -7.144315      3.472144
  H      -2.187834     -7.285882      5.464426
  H      -1.256980     -6.174505      4.448775
  H      -3.853493     -7.671923      3.792157
  H      -2.274897     -7.875830      2.980234
  H      -6.644857     -6.533242      1.729698
  H      -5.897320     -7.219206      3.190270
  H      -4.528796     -5.895501      0.777436
  H      -4.328652     -7.588027      1.323417
  H      -1.568891     -3.738329      0.837551
  H      -3.216215     -4.191083      0.363122
  H      -1.342896     -5.541318      2.375572
  H      -1.994448     -6.264687      0.871110
  C      -5.242981      0.878932      1.899944
  C      -3.894334      0.186052      1.825262
  N      -3.967531     -1.157121      2.417249
  C      -2.741387     -1.950268      2.268431
  C      -1.727039     -1.513615      3.335066
  C      -0.323740     -2.036852      3.153209
  F      -0.224793     -3.416737      3.488734
  C      -8.254460     -0.979056      3.726944
  C      -8.414544     -2.492218      3.674205
  N      -7.131717     -3.124226      3.418073
  C      -7.171829     -4.575334      3.317369
  C      -7.816480     -5.307150      4.529514
  C      -7.183815     -4.932576      5.849439
  F      -7.588930     -5.849091      6.860126
  C       0.035142     -4.456030      8.460092
  C      -0.249255     -4.807467      6.991474
  N      -1.471879     -4.181967      6.473646
  C      -2.770981     -4.891127      6.475305
  C      -2.873898     -5.959784      7.577837
  C      -4.207473     -6.682347      7.523853
  F      -4.289870     -7.589041      8.601882
  H      -5.193847      1.872357      1.458265
  H      -5.579919      0.979243      2.933479
  H      -5.997256      0.311559      1.366163
  H      -3.153051      0.784720      2.383531
  H      -3.536002      0.153603      0.763198
  H      -4.725889     -1.690076      1.977061
  H      -2.284095     -1.747885      1.270205
  H      -2.115820     -1.793203      4.328077
  H      -1.649137     -0.415707      3.319945
  H       0.023448     -1.945512      2.106955
  H       0.377968     -1.510436      3.816174
  H      -7.856604     -0.590404      2.776507
  H      -7.558481     -0.693088      4.524777
  H      -9.214839     -0.493491      3.929767
  H      -9.104335     -2.767408      2.861184
  H      -8.894154     -2.838460      4.617819
  H      -6.438638     -2.859504      4.135286
  H      -7.805418     -4.818916      2.439896
  H      -8.897200     -5.101452      4.559178
  H      -7.702378     -6.392423      4.381991
  H      -6.084180     -4.969787      5.792640
  H      -7.484685     -3.928199      6.191662
  H       0.075623     -3.366709      8.587045
  H       0.990202     -4.879170      8.787775
  H      -0.745869     -4.843024      9.127822
  H       0.581198     -4.426003      6.371563
  H      -0.236342     -5.909863      6.867663
  H      -1.304869     -3.863275      5.516564
  H      -3.549193     -4.151406      6.716037
  H      -2.063048     -6.700288      7.514648
  H      -2.780904     -5.461442      8.557894
  H      -5.056218     -5.994555      7.617835
  H      -4.326577     -7.267792      6.599285
  N      -4.573984     -2.735722      4.895226
  H      -4.488427     -1.817378      4.446140
  H      -4.342269     -2.643701      5.884540
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972533400330
  N      -3.038736     -3.376503      2.340117
  C      -2.484760     -4.171898      1.248893
  C      -2.207922     -5.586659      1.728597
  N      -3.363330     -6.088829      2.513709
  C      -4.486326     -6.523388      1.645678
  C      -5.799328     -6.376402      2.402680
  N      -5.829986     -5.065670      3.036856
  Mo     -4.095633     -4.362295      3.720333
  N      -3.143378     -5.411317      5.144369
  C      -2.324308     -6.537007      4.689285
  C      -2.972579     -7.153360      3.466191
  H      -2.243842     -7.321384      5.460855
  H      -1.286912     -6.220545      4.464857
  H      -3.893777     -7.667520      3.772979
  H      -2.311649     -7.890632      2.975034
  H      -6.634133     -6.482617      1.684831
  H      -5.917482     -7.202094      3.133813
  H      -4.503568     -5.857723      0.773252
  H      -4.323887     -7.556441      1.290707
  H      -1.533561     -3.750783      0.883904
  H      -3.168226     -4.186680      0.376084
  H      -1.345598     -5.560033      2.406625
  H      -1.978117     -6.269632      0.891100
  C      -5.229831      0.888498      1.877247
  C      -3.889550      0.165034      1.817570
  N      -3.965524     -1.161320      2.420355
  C      -2.735226     -1.953767      2.281502
  C      -1.723390     -1.511879      3.352691
  C      -0.317652     -2.018267      3.167651
  F      -0.208167     -3.396824      3.474470
  C      -8.269048     -0.977190      3.741685
  C      -8.426560     -2.492828      3.686107
  N      -7.141421     -3.124087      3.429746
  C      -7.176336     -4.574838      3.316025
  C      -7.810659     -5.325136      4.520529
  C      -7.180490     -4.952781      5.845687
  F      -7.560041     -5.886339      6.847953
  C       0.035826     -4.419794      8.419781
  C      -0.254038     -4.801441      6.964823
  N      -1.485499     -4.190149      6.449920
  C      -2.778911     -4.907580      6.474287
  C      -2.860961     -5.968108      7.584205
  C      -4.196480     -6.673677      7.572603
  F      -4.261883     -7.564500      8.672662
  H      -5.160059      1.904041      1.436638
  H      -5.554234      0.980895      2.915351
  H      -6.011827      0.334248      1.317746
  H      -3.130382      0.746759      2.360580
  H      -3.548439      0.114830      0.771366
  H      -4.726303     -1.694677      1.986652
  H      -2.273817     -1.753185      1.284592
  H      -2.105871     -1.799362      4.341551
  H      -1.655992     -0.414596      3.345794
  H       0.025201     -1.905404      2.129473
  H       0.382176     -1.500236      3.841464
  H      -7.867503     -0.588973      2.792065
  H      -7.575473     -0.690907      4.544957
  H      -9.232827     -0.489586      3.941000
  H      -9.115843     -2.767710      2.869936
  H      -8.907298     -2.840643      4.629004
  H      -6.447470     -2.861968      4.149436
  H      -7.812377     -4.813374      2.438491
  H      -8.896157     -5.131983      4.549864
  H      -7.683493     -6.410208      4.363912
  H      -6.082559     -4.967384      5.786888
  H      -7.502965     -3.956505      6.200341
  H       0.062764     -3.336158      8.521833
  H       0.996266     -4.823665      8.743739
  H      -0.735747     -4.797041      9.103667
  H       0.570018     -4.428050      6.328938
  H      -0.234886     -5.900358      6.863795
  H      -1.332669     -3.886666      5.487154
  H      -3.555980     -4.168734      6.723125
  H      -2.060196     -6.717516      7.507777
  H      -2.739518     -5.463443      8.551533
  H      -5.040854     -5.967388      7.669665
  H      -4.336951     -7.273036      6.659206
  N      -4.566602     -2.744783      4.902127
  H      -4.481323     -1.823121      4.461658
  H      -4.340269     -2.663535      5.890642
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972314512579
  N      -3.040954     -3.373748      2.335795
  C      -2.490713     -4.172676      1.244989
  C      -2.208935     -5.585762      1.732650
  N      -3.361603     -6.088565      2.519704
  C      -4.482103     -6.528286      1.653698
  C      -5.792235     -6.377622      2.407173
  N      -5.827902     -5.066678      3.041676
  Mo     -4.094302     -4.356214      3.718754
  N      -3.137545     -5.391935      5.148906
  C      -2.317793     -6.518401      4.697435
  C      -2.968775     -7.145521      3.478907
  H      -2.230891     -7.297680      5.474995
  H      -1.282542     -6.199227      4.466888
  H      -3.888097     -7.658242      3.790334
  H      -2.309513     -7.885816      2.991753
  H      -6.621300     -6.483581      1.690023
  H      -5.911825     -7.200627      3.133940
  H      -4.498754     -5.866488      0.781060
  H      -4.319225     -7.562446      1.301307
  H      -1.541911     -3.750769      0.874553
  H      -3.177456     -4.193291      0.374222
  H      -1.346655     -5.551670      2.410429
  H      -1.977919     -6.273061      0.898457
  C      -5.223736      0.888427      1.909522
  C      -3.871590      0.198958      1.838740
  N      -3.952497     -1.142627      2.435705
  C      -2.725445     -1.947871      2.289053
  C      -1.700854     -1.524506      3.366905
  C      -0.290548     -2.053113      3.184838
  F      -0.200747     -3.442418      3.475000
  C      -8.352292     -0.995475      3.707187
  C      -8.476049     -2.511627      3.649708
  N      -7.167866     -3.128532      3.418911
  C      -7.179611     -4.584308      3.317086
  C      -7.808708     -5.331084      4.527791
  C      -7.179204     -4.944084      5.848819
  F      -7.562439     -5.863149      6.857037
  C       0.083337     -4.450213      8.381324
  C      -0.247751     -4.821562      6.943880
  N      -1.475813     -4.181469      6.454076
  C      -2.774754     -4.886946      6.477499
  C      -2.868362     -5.945113      7.589281
  C      -4.206659     -6.642721      7.572932
  F      -4.287177     -7.532524      8.676671
  H      -5.157157      1.883615      1.458668
  H      -5.562997      0.991448      2.956323
  H      -5.996829      0.312894      1.364476
  H      -3.120280      0.798293      2.398445
  H      -3.512377      0.163630      0.774174
  H      -4.719707     -1.674251      1.992897
  H      -2.262918     -1.741915      1.294051
  H      -2.091608     -1.818116      4.351729
  H      -1.618081     -0.418251      3.367810
  H       0.059928     -1.929308      2.153703
  H       0.417959     -1.554751      3.866051
  H      -7.951977     -0.606920      2.764079
  H      -7.666945     -0.691927      4.518213
  H      -9.335659     -0.524519      3.892731
  H      -9.152673     -2.802666      2.821916
  H      -8.966594     -2.858757      4.582916
  H      -6.482536     -2.848911      4.149846
  H      -7.813146     -4.838050      2.438300
  H      -8.895200     -5.144705      4.556467
  H      -7.675070     -6.416137      4.377428
  H      -6.081501     -4.965780      5.790229
  H      -7.495653     -3.946450      6.192576
  H       0.171185     -3.350560      8.473285
  H       1.040907     -4.921017      8.702600
  H      -0.707861     -4.789188      9.070450
  H       0.568697     -4.470102      6.298637
  H      -0.252304     -5.924584      6.840902
  H      -1.325340     -3.876651      5.498019
  H      -3.547696     -4.139680      6.721704
  H      -2.071793     -6.700536      7.523882
  H      -2.750917     -5.438529      8.553320
  H      -5.045927     -5.931460      7.660547
  H      -4.343737     -7.242554      6.663497
  N      -4.560090     -2.729853      4.893289
  H      -4.472618     -1.807549      4.444363
  H      -4.326109     -2.641750      5.883070
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972960628289
  N      -3.051099     -3.369480      2.331768
  C      -2.515114     -4.168060      1.232135
  C      -2.216589     -5.579346      1.721816
  N      -3.357814     -6.090311      2.524453
  C      -4.488094     -6.552075      1.673540
  C      -5.792476     -6.404192      2.441603
  N      -5.826481     -5.076200      3.050844
  Mo     -4.094365     -4.354091      3.720018
  N      -3.122656     -5.377995      5.148673
  C      -2.289801     -6.495599      4.698397
  C      -2.942576     -7.139421      3.487564
  H      -2.186069     -7.271119      5.481160
  H      -1.259634     -6.162110      4.459616
  H      -3.853828     -7.664822      3.808882
  H      -2.276644     -7.873790      2.999783
  H      -6.635349     -6.535561      1.732173
  H      -5.894285     -7.218718      3.192343
  H      -4.521928     -5.900611      0.787270
  H      -4.322058     -7.591819      1.334975
  H      -1.572462     -3.739405      0.842037
  H      -3.219854     -4.196120      0.371345
  H      -1.344163     -5.536514      2.389817
  H      -1.991347     -6.267996      0.886727
  C      -5.230369      0.892945      1.920688
  C      -3.885236      0.188908      1.830387
  N      -3.957522     -1.141321      2.430912
  C      -2.733438     -1.946098      2.280645
  C      -1.712620     -1.518732      3.352864
  C      -0.305786     -2.049855      3.175315
  F      -0.214413     -3.434812      3.498323
  C      -8.312851     -0.984119      3.687953
  C      -8.448810     -2.503378      3.647457
  N      -7.151545     -3.125109      3.406533
  C      -7.175762     -4.580712      3.316054
  C      -7.817967     -5.310417      4.531782
  C      -7.183774     -4.934253      5.848906
  F      -7.589361     -5.846372      6.854272
  C       0.078353     -4.476201      8.413969
  C      -0.248749     -4.817127      6.962844
  N      -1.473451     -4.171865      6.479266
  C      -2.772628     -4.877866      6.483152
  C      -2.877134     -5.946690      7.584042
  C      -4.209487     -6.673640      7.523589
  F      -4.293795     -7.585697      8.594889
  H      -5.171772      1.898170      1.474881
  H      -5.553590      0.992696      2.974975
  H      -6.005386      0.322822      1.382854
  H      -3.129817      0.781344      2.370222
  H      -3.543388      0.143630      0.769486
  H      -4.723189     -1.671059      2.003760
  H      -2.273210     -1.743195      1.284037
  H      -2.106452     -1.803734      4.342326
  H      -1.628852     -0.415804      3.343617
  H       0.046706     -1.948396      2.135018
  H       0.397727     -1.535128      3.845241
  H      -7.927368     -0.599062      2.734553
  H      -7.613777     -0.676810      4.483351
  H      -9.283994     -0.511312      3.886971
  H      -9.135841     -2.798614      2.830974
  H      -8.927344     -2.845050      4.590946
  H      -6.461933     -2.846292      4.129233
  H      -7.807202     -4.835368      2.437183
  H      -8.898515     -5.106893      4.562849
  H      -7.703188     -6.394701      4.385342
  H      -6.084461     -4.973894      5.793012
  H      -7.479773     -3.935171      6.190765
  H       0.151609     -3.378583      8.542620
  H       1.035096     -4.937003      8.718809
  H      -0.697867     -4.844440      9.092942
  H       0.565385     -4.447090      6.329827
  H      -0.250113     -5.920413      6.831016
  H      -1.314015     -3.854481      5.526536
  H      -3.548311     -4.134942      6.724094
  H      -2.065192     -6.685312      7.523086
  H      -2.788403     -5.448303      8.564987
  H      -5.057618     -5.990465      7.619860
  H      -4.326557     -7.254653      6.597220
  N      -4.573769     -2.725230      4.893259
  H      -4.488200     -1.804986      4.439169
  H      -4.338734     -2.630322      5.884398
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972575424375
  N      -3.042600     -3.371477      2.332242
  C      -2.500015     -4.170690      1.237807
  C      -2.210661     -5.582594      1.719497
  N      -3.355513     -6.088363      2.516640
  C      -4.481194     -6.540696      1.660848
  C      -5.787983     -6.389066      2.423010
  N      -5.822539     -5.068895      3.041006
  Mo     -4.091402     -4.355225      3.716474
  N      -3.126994     -5.389877      5.140108
  C      -2.300561     -6.510626      4.686546
  C      -2.948789     -7.142530      3.472067
  H      -2.207265     -7.287728      5.462552
  H      -1.269149     -6.186307      4.453459
  H      -3.861864     -7.662887      3.787116
  H      -2.284843     -7.876580      2.980986
  H      -6.624032     -6.509767      1.711981
  H      -5.897347     -7.204788      3.163701
  H      -4.507310     -5.886859      0.780276
  H      -4.316185     -7.577886      1.317619
  H      -1.556824     -3.746027      0.858329
  H      -3.194382     -4.193960      0.374614
  H      -1.343068     -5.548101      2.388928
  H      -1.985311     -6.268599      0.882903
  C      -5.238089      0.887539      1.908199
  C      -3.897358      0.170027      1.813150
  N      -3.965416     -1.161188      2.412939
  C      -2.737230     -1.951420      2.269082
  C      -1.730023     -1.502678      3.332605
  C      -0.324081     -2.018017      3.154528
  F      -0.216932     -3.395714      3.508019
  C      -8.273281     -0.986788      3.724746
  C      -8.424349     -2.503635      3.679303
  N      -7.138938     -3.126297      3.416485
  C      -7.170597     -4.576747      3.313003
  C      -7.810143     -5.314445      4.522730
  C      -7.174475     -4.938250      5.841533
  F      -7.575659     -5.851417      6.852082
  C       0.048076     -4.489620      8.445329
  C      -0.250571     -4.813418      6.970608
  N      -1.478374     -4.179387      6.474848
  C      -2.775423     -4.893219      6.476798
  C      -2.877828     -5.959378      7.583633
  C      -4.216695     -6.651145      7.559952
  F      -4.310357     -7.545164      8.668462
  H      -5.188091      1.886851      1.461097
  H      -5.545163      0.995199      2.950298
  H      -6.016307      0.327905      1.385836
  H      -3.136438      0.757028      2.349060
  H      -3.566081      0.124164      0.753074
  H      -4.723949     -1.695085      1.984002
  H      -2.277769     -1.752217      1.270967
  H      -2.121235     -1.776969      4.328749
  H      -1.659092     -0.405402      3.308841
  H       0.026360     -1.936448      2.103668
  H       0.369904     -1.477854      3.812417
  H      -7.891727     -0.597386      2.769291
  H      -7.566934     -0.690184      4.513251
  H      -9.235212     -0.509139      3.936074
  H      -9.121319     -2.788301      2.872918
  H      -8.893440     -2.850744      4.626005
  H      -6.442751     -2.858131      4.129967
  H      -7.804270     -4.821919      2.436275
  H      -8.892464     -5.112480      4.554970
  H      -7.693029     -6.399067      4.371899
  H      -6.075435     -4.976235      5.782941
  H      -7.474162     -3.935149      6.183507
  H       0.085183     -3.402370      8.595757
  H       1.007091     -4.912668      8.754414
  H      -0.721774     -4.894891      9.112905
  H       0.572044     -4.418081      6.350084
  H      -0.239094     -5.914256      6.824665
  H      -1.319868     -3.859587      5.518028
  H      -3.552296     -4.150669      6.717817
  H      -2.083921     -6.716981      7.521364
  H      -2.764020     -5.458137      8.546377
  H      -5.056866     -5.933515      7.638159
  H      -4.345767     -7.247168      6.649756
  N      -4.569580     -2.737321      4.894483
  H      -4.486763     -1.817550      4.451006
  H      -4.344528     -2.651160      5.883540
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.973040989506
  N      -3.048019     -3.370585      2.335425
  C      -2.505322     -4.168080      1.239065
  C      -2.215135     -5.579744      1.723801
  N      -3.361476     -6.086365      2.520679
  C      -4.488459     -6.535322      1.663009
  C      -5.796243     -6.387978      2.427504
  N      -5.829083     -5.069987      3.048809
  Mo     -4.095979     -4.355471      3.723380
  N      -3.129570     -5.391629      5.148320
  C      -2.302111     -6.511011      4.692631
  C      -2.955360     -7.142258      3.477814
  H      -2.205319     -7.290371      5.469710
  H      -1.269682     -6.183563      4.456458
  H      -3.870311     -7.662957      3.794949
  H      -2.291951     -7.876938      2.986533
  H      -6.635027     -6.506936      1.716101
  H      -5.904708     -7.206587      3.168118
  H      -4.514932     -5.877558      0.784010
  H      -4.323660     -7.571127      1.316331
  H      -1.560180     -3.743052      0.858173
  H      -3.201788     -4.191271      0.374584
  H      -1.346526     -5.543754      2.394908
  H      -1.988729     -6.265471      0.887161
  C      -5.231984      0.887198      1.882742
  C      -3.886964      0.179757      1.822276
  N      -3.965113     -1.148598      2.423514
  C      -2.737665     -1.948057      2.279630
  C      -1.716929     -1.514120      3.350103
  C      -0.313049     -2.037667      3.163435
  F      -0.217711     -3.418376      3.474036
  C      -8.293442     -0.981235      3.718114
  C      -8.441684     -2.491410      3.657085
  N      -7.146161     -3.125442      3.423998
  C      -7.176666     -4.577330      3.319846
  C      -7.815998     -5.317695      4.528487
  C      -7.184508     -4.939601      5.850720
  F      -7.581914     -5.856673      6.862420
  C       0.051522     -4.468278      8.431196
  C      -0.250285     -4.810582      6.968296
  N      -1.479483     -4.176244      6.473267
  C      -2.773796     -4.891499      6.481891
  C      -2.861064     -5.954465      7.585073
  C      -4.186244     -6.685165      7.544582
  F      -4.248935     -7.582166      8.627818
  H      -5.164856      1.889360      1.438817
  H      -5.568599      0.985686      2.918989
  H      -6.002779      0.325056      1.331695
  H      -3.135958      0.769437      2.370585
  H      -3.534049      0.133203      0.771322
  H      -4.727191     -1.679928      1.988655
  H      -2.277614     -1.748178      1.281728
  H      -2.101500     -1.798672      4.338965
  H      -1.637968     -0.414169      3.344069
  H       0.028964     -1.931978      2.124954
  H       0.396489     -1.523923      3.833091
  H      -7.871594     -0.598254      2.777065
  H      -7.618104     -0.695177      4.536647
  H      -9.267807     -0.491525      3.896706
  H      -9.114456     -2.766114      2.828475
  H      -8.941686     -2.834323      4.590479
  H      -6.462918     -2.858619      4.153766
  H      -7.808310     -4.822890      2.440711
  H      -8.899820     -5.119013      4.556793
  H      -7.694126     -6.403633      4.378672
  H      -6.085662     -4.972219      5.793311
  H      -7.491990     -3.935018      6.193059
  H       0.101536     -3.381064      8.555807
  H       1.011326     -4.902696      8.748389
  H      -0.731279     -4.850425      9.107534
  H       0.574436     -4.430086      6.337939
  H      -0.243160     -5.908950      6.841082
  H      -1.325924     -3.860236      5.515132
  H      -3.550561     -4.153333      6.727855
  H      -2.046512     -6.689761      7.515593
  H      -2.763092     -5.449751      8.561476
  H      -5.041630     -5.998891      7.641785
  H      -4.307103     -7.282045      6.621747
  N      -4.571360     -2.733089      4.899142
  H      -4.486503     -1.812387      4.453866
  H      -4.343336     -2.646541      5.888306
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972611408469
  N      -3.045299     -3.367724      2.333513
  C      -2.504427     -4.164084      1.234803
  C      -2.208407     -5.575964      1.723810
  N      -3.353864     -6.087389      2.521776
  C      -4.482288     -6.542429      1.664947
  C      -5.790578     -6.398046      2.429928
  N      -5.825859     -5.074402      3.046627
  Mo     -4.092834     -4.354055      3.720294
  N      -3.127759     -5.383667      5.150610
  C      -2.293957     -6.501640      4.699907
  C      -2.943954     -7.140219      3.485032
  H      -2.192492     -7.279780      5.480350
  H      -1.262612     -6.168421      4.464617
  H      -3.858068     -7.664349      3.802218
  H      -2.277305     -7.875357      2.998593
  H      -6.632634     -6.524356      1.717827
  H      -5.894682     -7.216757      3.176524
  H      -4.512389     -5.885489      0.782744
  H      -4.315502     -7.579872      1.321017
  H      -1.559907     -3.736396      0.849049
  H      -3.205524     -4.189602      0.371647
  H      -1.338383     -5.534493      2.395292
  H      -1.979473     -6.262752      0.888701
  C      -5.233213      0.888782      1.905898
  C      -3.882345      0.197330      1.835412
  N      -3.956975     -1.137449      2.433469
  C      -2.730366     -1.941525      2.285672
  C      -1.707584     -1.517533      3.363651
  C      -0.298435     -2.047283      3.187627
  F      -0.207766     -3.433424      3.490720
  C      -8.316858     -0.990990      3.691519
  C      -8.450262     -2.515856      3.663701
  N      -7.156923     -3.128703      3.410044
  C      -7.177084     -4.584945      3.316073
  C      -7.813541     -5.323239      4.529198
  C      -7.181170     -4.949504      5.847845
  F      -7.574342     -5.870288      6.844140
  C       0.096406     -4.475747      8.378841
  C      -0.247199     -4.829764      6.945294
  N      -1.475573     -4.176577      6.475374
  C      -2.778901     -4.880961      6.485189
  C      -2.893669     -5.946446      7.597243
  C      -4.244161     -6.640192      7.555818
  F      -4.347220     -7.554573      8.638000
  H      -5.169717      1.896600      1.464198
  H      -5.575528      0.979452      2.956451
  H      -5.998868      0.314772      1.350109
  H      -3.136412      0.795010      2.388300
  H      -3.525745      0.157802      0.777384
  H      -4.722085     -1.668610      1.997928
  H      -2.269213     -1.735894      1.290281
  H      -2.100172     -1.808941      4.348966
  H      -1.624223     -0.412628      3.361002
  H       0.053450     -1.931304      2.155111
  H       0.407453     -1.544064      3.865489
  H      -7.950725     -0.604377      2.731377
  H      -7.604670     -0.673944      4.471939
  H      -9.282489     -0.525969      3.904022
  H      -9.148627     -2.821214      2.858442
  H      -8.911742     -2.859052      4.615044
  H      -6.459941     -2.845559      4.124796
  H      -7.810570     -4.839900      2.437960
  H      -8.895725     -5.125549      4.560395
  H      -7.693470     -6.407441      4.378294
  H      -6.085000     -4.978581      5.792072
  H      -7.485113     -3.956626      6.197030
  H       0.167962     -3.383322      8.492501
  H       1.056604     -4.934559      8.668480
  H      -0.669291     -4.831172      9.073232
  H       0.561243     -4.472946      6.298248
  H      -0.253647     -5.929223      6.825680
  H      -1.324762     -3.861830      5.520315
  H      -3.554442     -4.130886      6.720522
  H      -2.097141     -6.704130      7.537843
  H      -2.785964     -5.448121      8.571152
  H      -5.073861     -5.934310      7.652804
  H      -4.382588     -7.212990      6.636613
  N      -4.567671     -2.724174      4.891839
  H      -4.478618     -1.802702      4.440569
  H      -4.335650     -2.633295      5.883266
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.973280297344
  N      -3.047652     -3.370327      2.335915
  C      -2.508154     -4.171798      1.241385
  C      -2.212580     -5.581844      1.730694
  N      -3.355069     -6.089437      2.529725
  C      -4.480384     -6.548204      1.675690
  C      -5.786221     -6.397589      2.437781
  N      -5.823003     -5.073237      3.050385
  Mo     -4.093273     -4.352516      3.724052
  N      -3.124618     -5.378044      5.153146
  C      -2.295355     -6.497753      4.702091
  C      -2.945618     -7.138523      3.490795
  H      -2.195166     -7.271996      5.483074
  H      -1.265529     -6.168728      4.464254
  H      -3.857689     -7.659534      3.809562
  H      -2.281509     -7.874337      3.003326
  H      -6.623104     -6.524394      1.726867
  H      -5.892678     -7.211317      3.182841
  H      -4.508973     -5.896975      0.792509
  H      -4.313807     -7.586914      1.335970
  H      -1.566687     -3.745048      0.855385
  H      -3.207559     -4.201181      0.379898
  H      -1.344094     -5.539786      2.400443
  H      -1.985365     -6.271177      0.896849
  C      -5.235759      0.897441      1.918324
  C      -3.893007      0.184864      1.823517
  N      -3.963708     -1.150558      2.422779
  C      -2.736793     -1.948108      2.277173
  C      -1.723921     -1.507911      3.345532
  C      -0.316555     -2.028291      3.170013
  F      -0.214227     -3.408256      3.511278
  C      -8.310368     -0.983718      3.680829
  C      -8.446746     -2.502755      3.644760
  N      -7.149622     -3.124956      3.406218
  C      -7.173112     -4.579833      3.313814
  C      -7.816440     -5.311321      4.526830
  C      -7.185171     -4.931764      5.846801
  F      -7.594711     -5.839198      6.858367
  C       0.087836     -4.511984      8.412884
  C      -0.247360     -4.826766      6.954123
  N      -1.474828     -4.171537      6.486029
  C      -2.772864     -4.880299      6.487790
  C      -2.874359     -5.947307      7.589023
  C      -4.205677     -6.666161      7.541105
  F      -4.288510     -7.570152      8.625062
  H      -5.180459      1.903436      1.471722
  H      -5.548032      0.999341      2.970332
  H      -6.015959      0.331814      1.385818
  H      -3.131950      0.774638      2.363921
  H      -3.558835      0.141691      0.760253
  H      -4.727099     -1.683286      1.991910
  H      -2.276277     -1.747176      1.280287
  H      -2.116650     -1.787641      4.338277
  H      -1.648861     -0.407758      3.327785
  H       0.035023     -1.937374      2.124746
  H       0.380299     -1.498806      3.833280
  H      -7.922401     -0.602225      2.726805
  H      -7.612976     -0.674523      4.476509
  H      -9.281920     -0.509195      3.877044
  H      -9.132508     -2.800068      2.828658
  H      -8.926806     -2.841639      4.588477
  H      -6.461444     -2.846818      4.129733
  H      -7.802668     -4.834042      2.433870
  H      -8.898507     -5.108563      4.554512
  H      -7.699310     -6.396702      4.380845
  H      -6.085331     -4.975304      5.792897
  H      -7.481562     -3.927291      6.183794
  H       0.160853     -3.417459      8.560669
  H       1.046918     -4.974470      8.705226
  H      -0.684567     -4.895052      9.090507
  H       0.565499     -4.446313      6.321849
  H      -0.253628     -5.927908      6.804477
  H      -1.322076     -3.849659      5.533160
  H      -3.546658     -4.136511      6.730219
  H      -2.067297     -6.690009      7.526369
  H      -2.777618     -5.446282      8.563132
  H      -5.054311     -5.972699      7.631455
  H      -4.324474     -7.255651      6.619057
  N      -4.571798     -2.726145      4.895447
  H      -4.488127     -1.805228      4.445791
  H      -4.340830     -2.635704      5.886488
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.972980250823
  N      -3.053921     -3.364029      2.330198
  C      -2.522202     -4.158135      1.225352
  C      -2.219000     -5.568489      1.708227
  N      -3.356895     -6.082023      2.516807
  C      -4.489674     -6.542366      1.669172
  C      -5.793767     -6.397997      2.443925
  N      -5.827449     -5.073903      3.053175
  Mo     -4.094330     -4.352855      3.720560
  N      -3.116983     -5.383318      5.142256
  C      -2.278526     -6.493287      4.683842
  C      -2.933792     -7.133392      3.474631
  H      -2.166524     -7.270880      5.462224
  H      -1.250675     -6.153592      4.439580
  H      -3.842719     -7.663682      3.799455
  H      -2.265154     -7.862409      2.980703
  H      -6.640465     -6.529633      1.739610
  H      -5.890225     -7.211918      3.195598
  H      -4.527044     -5.889461      0.784000
  H      -4.321826     -7.579862      1.328551
  H      -1.582308     -3.728416      0.829518
  H      -3.232411     -4.184499      0.369937
  H      -1.342483     -5.527707      2.370968
  H      -1.996922     -6.252610      0.869364
  C      -5.234609      0.881794      1.874528
  C      -3.888101      0.181236      1.818438
  N      -3.967885     -1.140320      2.423116
  C      -2.741572     -1.941514      2.278750
  C      -1.718399     -1.512781      3.350637
  C      -0.315043     -2.046040      3.165103
  F      -0.227558     -3.428211      3.478916
  C      -8.286760     -0.986198      3.715877
  C      -8.435594     -2.496673      3.659738
  N      -7.142109     -3.129506      3.423146
  C      -7.174436     -4.580375      3.322555
  C      -7.814826     -5.316532      4.532769
  C      -7.176427     -4.942999      5.849886
  F      -7.583358     -5.852936      6.860594
  C       0.049368     -4.509716      8.447534
  C      -0.249087     -4.815141      6.970843
  N      -1.477455     -4.171230      6.487529
  C      -2.772557     -4.886898      6.480581
  C      -2.873815     -5.951015      7.585393
  C      -4.205098     -6.660534      7.547694
  F      -4.289432     -7.557946      8.642844
  H      -5.165257      1.877362      1.428028
  H      -5.578957      0.983755      2.908288
  H      -6.001171      0.316712      1.325611
  H      -3.141066      0.773570      2.364453
  H      -3.528898      0.131305      0.769761
  H      -4.728554     -1.671309      1.991911
  H      -2.281252     -1.740366      1.281341
  H      -2.105628     -1.797214      4.338846
  H      -1.633224     -0.411282      3.345382
  H       0.027667     -1.944252      2.126621
  H       0.399057     -1.534855      3.832695
  H      -7.868385     -0.604336      2.772350
  H      -7.608890     -0.697413      4.531174
  H      -9.259821     -0.497394      3.896301
  H      -9.111298     -2.773734      2.835146
  H      -8.931695     -2.838262      4.595655
  H      -6.457518     -2.861945      4.149433
  H      -7.806207     -4.827201      2.444854
  H      -8.896028     -5.111560      4.566279
  H      -7.701410     -6.401645      4.382521
  H      -6.078741     -4.986581      5.790922
  H      -7.469838     -3.937194      6.190190
  H       0.084550     -3.429409      8.607122
  H       1.009755     -4.933889      8.748513
  H      -0.721496     -4.921730      9.114626
  H       0.574960     -4.414891      6.351121
  H      -0.240280     -5.910352      6.813855
  H      -1.322217     -3.842243      5.532010
  H      -3.550888     -4.146617      6.719580
  H      -2.068889     -6.698596      7.525150
  H      -2.773192     -5.447090      8.553988
  H      -5.052176     -5.956672      7.631651
  H      -4.326126     -7.255495      6.631091
  N      -4.575763     -2.731547      4.895217
  H      -4.492352     -1.811664      4.449902
  H      -4.351064     -2.643774      5.884496
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.973393972467
  N      -3.044688     -3.369405      2.335391
  C      -2.502639     -4.169553      1.241486
  C      -2.210600     -5.579629      1.728929
  N      -3.355865     -6.085681      2.525294
  C      -4.480120     -6.538389      1.667694
  C      -5.787991     -6.389076      2.428600
  N      -5.824409     -5.069573      3.046949
  Mo     -4.093736     -4.351627      3.722846
  N      -3.129451     -5.382531      5.151081
  C      -2.300046     -6.501659      4.698397
  C      -2.949788     -7.137775      3.484905
  H      -2.201505     -7.277917      5.476953
  H      -1.269468     -6.173213      4.461792
  H      -3.863528     -7.658101      3.801651
  H      -2.285523     -7.873246      2.996636
  H      -6.623947     -6.510650      1.717029
  H      -5.896534     -7.205098      3.169504
  H      -4.505479     -5.883583      0.787864
  H      -4.313823     -7.575053      1.323867
  H      -1.559849     -3.744599      0.859125
  H      -3.198927     -4.196394      0.378574
  H      -1.343548     -5.540365      2.400363
  H      -1.982551     -6.267512      0.894447
  C      -5.235634      0.891038      1.894000
  C      -3.889929      0.183725      1.821032
  N      -3.963208     -1.147920      2.420576
  C      -2.735138     -1.946704      2.276628
  C      -1.716904     -1.508402      3.346117
  C      -0.311375     -2.031843      3.164056
  F      -0.214374     -3.411989      3.487706
  C      -8.297406     -0.989201      3.708878
  C      -8.439669     -2.506821      3.667829
  N      -7.148101     -3.127266      3.416618
  C      -7.173997     -4.579834      3.316221
  C      -7.812244     -5.319143      4.526113
  C      -7.179572     -4.941037      5.846754
  F      -7.579391     -5.854187      6.856170
  C       0.071517     -4.497072      8.413136
  C      -0.251457     -4.821842      6.956317
  N      -1.481817     -4.170304      6.483645
  C      -2.779966     -4.883125      6.486706
  C      -2.880683     -5.948083      7.593228
  C      -4.215739     -6.665731      7.548775
  F      -4.295028     -7.572783      8.629324
  H      -5.175091      1.894024      1.450478
  H      -5.565386      0.990060      2.935211
  H      -6.006363      0.327180      1.349304
  H      -3.137864      0.774623      2.367689
  H      -3.542473      0.139237      0.765557
  H      -4.725072     -1.679986      1.986632
  H      -2.274708     -1.747665      1.278772
  H      -2.104488     -1.789652      4.336606
  H      -1.639091     -0.407819      3.334565
  H       0.033633     -1.933348      2.123234
  H       0.394708     -1.511372      3.830254
  H      -7.910257     -0.603577      2.755304
  H      -7.597951     -0.686012      4.502244
  H      -9.264896     -0.514048      3.910914
  H      -9.130499     -2.798305      2.856915
  H      -8.913822     -2.850582      4.613045
  H      -6.455292     -2.853205      4.134481
  H      -7.806033     -4.829460      2.437910
  H      -8.895676     -5.119812      4.555480
  H      -7.691778     -6.404888      4.376241
  H      -6.081858     -4.978289      5.790141
  H      -7.481661     -3.937638      6.188053
  H       0.131269     -3.409811      8.549021
  H       1.033415     -4.945283      8.710316
  H      -0.703752     -4.879430      9.094524
  H       0.566763     -4.442670      6.321439
  H      -0.253217     -5.918759      6.816858
  H      -1.331950     -3.849381      5.527209
  H      -3.556753     -4.139705      6.726472
  H      -2.071850     -6.691372      7.529523
  H      -2.781370     -5.445959      8.569147
  H      -5.062035     -5.972857      7.646592
  H      -4.341899     -7.250543      6.625470
  N      -4.571504     -2.726227      4.893780
  H      -4.485609     -1.805440      4.447225
  H      -4.347797     -2.638685      5.884400
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.973159479713
  N      -3.053827     -3.365021      2.335919
  C      -2.521621     -4.163747      1.234820
  C      -2.214121     -5.572637      1.724677
  N      -3.350396     -6.087105      2.532737
  C      -4.481122     -6.555139      1.686294
  C      -5.784705     -6.410156      2.458487
  N      -5.821749     -5.078907      3.060057
  Mo     -4.091786     -4.351468      3.728161
  N      -3.113818     -5.372032      5.156556
  C      -2.276356     -6.485324      4.703091
  C      -2.928731     -7.132978      3.495622
  H      -2.164029     -7.258587      5.485674
  H      -1.249667     -6.146654      4.458830
  H      -3.837071     -7.660555      3.820274
  H      -2.261078     -7.865556      3.006999
  H      -6.630832     -6.549833      1.752729
  H      -5.879413     -7.221168      3.215709
  H      -4.520135     -5.906296      0.798012
  H      -4.311389     -7.595057      1.350640
  H      -1.584005     -3.732450      0.836672
  H      -3.232014     -4.196800      0.379728
  H      -1.339563     -5.524757      2.388800
  H      -1.988438     -6.260914      0.889691
  C      -5.238938      0.897336      1.913684
  C      -3.894779      0.190259      1.826784
  N      -3.969013     -1.145450      2.426189
  C      -2.742556     -1.942132      2.281890
  C      -1.731622     -1.506021      3.353432
  C      -0.323925     -2.029694      3.184555
  F      -0.223723     -3.409214      3.530557
  C      -8.318060     -0.979750      3.651213
  C      -8.452066     -2.497087      3.619608
  N      -7.149696     -3.126077      3.402410
  C      -7.172247     -4.582759      3.317385
  C      -7.820388     -5.309014      4.531506
  C      -7.189733     -4.931975      5.850798
  F      -7.609874     -5.834598      6.861038
  C       0.112298     -4.551689      8.403474
  C      -0.240628     -4.842613      6.946439
  N      -1.467140     -4.171369      6.499826
  C      -2.766939     -4.876651      6.493254
  C      -2.876961     -5.944434      7.593308
  C      -4.210760     -6.654087      7.543347
  F      -4.304941     -7.558381      8.630714
  H      -5.178698      1.906471      1.468804
  H      -5.559613      0.994200      2.966295
  H      -6.016767      0.329900      1.372490
  H      -3.136903      0.782109      2.371516
  H      -3.553798      0.148941      0.764702
  H      -4.732065     -1.678617      1.993741
  H      -2.281177     -1.737687      1.286800
  H      -2.128221     -1.787127      4.344952
  H      -1.654493     -0.405626      3.335150
  H       0.030966     -1.940326      2.140529
  H       0.371237     -1.501495      3.848149
  H      -7.912399     -0.607250      2.700377
  H      -7.635020     -0.668726      4.458673
  H      -9.295149     -0.499212      3.828866
  H      -9.124975     -2.796785      2.793543
  H      -8.947649     -2.827587      4.559336
  H      -6.469941     -2.844690      4.134782
  H      -7.798619     -4.841162      2.435572
  H      -8.900817     -5.101943      4.558136
  H      -7.708162     -6.394346      4.387328
  H      -6.090153     -4.983078      5.800377
  H      -7.478006     -3.926220      6.185004
  H       0.190957     -3.459253      8.570328
  H       1.071693     -5.022802      8.674219
  H      -0.649654     -4.942299      9.082486
  H       0.566384     -4.458972      6.313141
  H      -0.255580     -5.941667      6.778941
  H      -1.317777     -3.838888      5.550291
  H      -3.538449     -4.129788      6.733016
  H      -2.075238     -6.692390      7.534328
  H      -2.779639     -5.444228      8.564405
  H      -5.055561     -5.953149      7.627555
  H      -4.328426     -7.242226      6.622883
  N      -4.573319     -2.724366      4.897001
  H      -4.489763     -1.803788      4.446485
  H      -4.339984     -2.633194      5.888418
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.973522170616
  N      -3.050830     -3.366365      2.334082
  C      -2.516951     -4.166014      1.235076
  C      -2.214839     -5.574829      1.724254
  N      -3.353945     -6.085302      2.528624
  C      -4.481389     -6.547721      1.678071
  C      -5.786298     -6.399434      2.444545
  N      -5.823907     -5.074156      3.053140
  Mo     -4.093830     -4.350360      3.724478
  N      -3.120701     -5.374442      5.152665
  C      -2.285031     -6.488552      4.698998
  C      -2.937036     -7.132891      3.490203
  H      -2.175821     -7.262504      5.480185
  H      -1.257690     -6.152241      4.455807
  H      -3.846674     -7.658469      3.812958
  H      -2.270296     -7.865846      3.001265
  H      -6.626277     -6.530692      1.737110
  H      -5.887389     -7.211315      3.193225
  H      -4.514021     -5.897529      0.793495
  H      -4.312908     -7.586274      1.339709
  H      -1.578156     -3.737375      0.841009
  H      -3.223655     -4.197375      0.378366
  H      -1.342722     -5.529984      2.390530
  H      -1.989187     -6.263384      0.889525
  C      -5.237232      0.892889      1.897077
  C      -3.891244      0.188251      1.821649
  N      -3.965634     -1.142826      2.422292
  C      -2.738631     -1.943375      2.278085
  C      -1.720491     -1.508286      3.349234
  C      -0.314671     -2.035840      3.170890
  F      -0.220178     -3.416174      3.500475
  C      -8.305078     -0.986629      3.685864
  C      -8.443553     -2.504881      3.650301
  N      -7.148533     -3.127399      3.409415
  C      -7.173724     -4.581302      3.316417
  C      -7.816473     -5.313490      4.528813
  C      -7.181834     -4.937029      5.847625
  F      -7.593955     -5.842373      6.859239
  C       0.082381     -4.534867      8.418723
  C      -0.249236     -4.827452      6.953207
  N      -1.478201     -4.165541      6.495447
  C      -2.775205     -4.877421      6.489581
  C      -2.878621     -5.942960      7.592147
  C      -4.209191     -6.660407      7.544481
  F      -4.292465     -7.564592      8.629019
  H      -5.175765      1.896332      1.452353
  H      -5.568226      0.991782      2.942297
  H      -6.008001      0.325908      1.352659
  H      -3.139135      0.780673      2.367564
  H      -3.543019      0.143591      0.764628
  H      -4.727923     -1.674890      1.989487
  H      -2.277369     -1.743080      1.281156
  H      -2.111254     -1.789913      4.339262
  H      -1.640119     -0.406961      3.337187
  H       0.032656     -1.940766      2.129758
  H       0.390963     -1.515105      3.835815
  H      -7.913965     -0.605593      2.732300
  H      -7.609781     -0.678592      4.482592
  H      -9.275708     -0.510913      3.880441
  H      -9.129850     -2.801056      2.835842
  H      -8.922790     -2.843610      4.594889
  H      -6.459476     -2.849951      4.130902
  H      -7.803368     -4.834892      2.437038
  H      -8.897995     -5.108178      4.558614
  H      -7.702504     -6.399189      4.381467
  H      -6.083192     -4.985251      5.792567
  H      -7.473340     -3.930768      6.184486
  H       0.144519     -3.447937      8.583644
  H       1.043852     -4.988905      8.700848
  H      -0.685404     -4.935053      9.093451
  H       0.565095     -4.435690      6.324685
  H      -0.255007     -5.923786      6.788038
  H      -1.328581     -3.835693      5.543092
  H      -3.550567     -4.133992      6.728808
  H      -2.070863     -6.686276      7.531813
  H      -2.783072     -5.440275      8.564880
  H      -5.057604     -5.964915      7.634278
  H      -4.327851     -7.249415      6.622668
  N      -4.575458     -2.723141      4.893612
  H      -4.491022     -1.802354      4.444830
  H      -4.349893     -2.633194      5.884956
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.973477180775
  N      -3.047916     -3.365188      2.335493
  C      -2.510078     -4.164539      1.238756
  C      -2.210207     -5.573153      1.726000
  N      -3.350659     -6.083163      2.528553
  C      -4.478307     -6.542559      1.676852
  C      -5.784226     -6.396563      2.445073
  N      -5.821169     -5.072324      3.055147
  Mo     -4.090801     -4.349520      3.726337
  N      -3.120014     -5.376271      5.153521
  C      -2.285570     -6.491052      4.699062
  C      -2.936394     -7.132150      3.489001
  H      -2.178776     -7.265707      5.478431
  H      -1.257679     -6.156812      4.457500
  H      -3.847286     -7.656187      3.809981
  H      -2.270081     -7.865619      2.999860
  H      -6.626522     -6.527557      1.737671
  H      -5.884294     -7.209920      3.194747
  H      -4.510981     -5.890084      0.793364
  H      -4.309788     -7.580034      1.336205
  H      -1.570829     -3.736955      0.849265
  H      -3.212045     -4.194534      0.380433
  H      -1.339837     -5.529981      2.393271
  H      -1.983013     -6.260500      0.890992
  C      -5.238153      0.894125      1.892458
  C      -3.893671      0.183658      1.819028
  N      -3.968446     -1.147072      2.419657
  C      -2.740305     -1.943291      2.277088
  C      -1.725141     -1.503046      3.345352
  C      -0.319981     -2.027471      3.166795
  F      -0.222470     -3.405920      3.503736
  C      -8.302547     -0.988717      3.689194
  C      -8.442700     -2.502810      3.650024
  N      -7.146091     -3.129118      3.416813
  C      -7.171083     -4.582011      3.320764
  C      -7.812496     -5.317918      4.530999
  C      -7.180315     -4.938984      5.850463
  F      -7.589483     -5.845278      6.861600
  C       0.089730     -4.534651      8.410800
  C      -0.245271     -4.835334      6.952537
  N      -1.475113     -4.169129      6.497685
  C      -2.775460     -4.879569      6.491581
  C      -2.886249     -5.946650      7.597677
  C      -4.225550     -6.658120      7.546444
  F      -4.316950     -7.570101      8.625993
  H      -5.175297      1.896495      1.447773
  H      -5.564403      0.994800      2.932848
  H      -6.013611      0.332536      1.349200
  H      -3.138166      0.773194      2.364653
  H      -3.548172      0.138432      0.763425
  H      -4.729979     -1.679742      1.986820
  H      -2.279827     -1.743097      1.279786
  H      -2.114994     -1.781136      4.337331
  H      -1.647456     -0.403273      3.329034
  H       0.026486     -1.937459      2.123319
  H       0.383965     -1.500945      3.828623
  H      -7.897966     -0.611667      2.739088
  H      -7.616977     -0.685134      4.494010
  H      -9.276290     -0.507442      3.874022
  H      -9.121405     -2.794591      2.830409
  H      -8.932149     -2.839257      4.590339
  H      -6.461203     -2.854301      4.142505
  H      -7.800497     -4.834203      2.441351
  H      -8.894907     -5.116314      4.559557
  H      -7.694688     -6.403610      4.383082
  H      -6.083160     -4.983817      5.796134
  H      -7.474848     -3.932613      6.186734
  H       0.153873     -3.449765      8.564358
  H       1.052391     -4.990425      8.692066
  H      -0.680042     -4.925626      9.091822
  H       0.570153     -4.451406      6.318377
  H      -0.254281     -5.930033      6.795960
  H      -1.328156     -3.836946      5.543687
  H      -3.551001     -4.133218      6.727693
  H      -2.080407     -6.693623      7.538504
  H      -2.789012     -5.446239      8.573716
  H      -5.068542     -5.961714      7.641395
  H      -4.350294     -7.236921      6.621845
  N      -4.571505     -2.725495      4.894535
  H      -4.487092     -1.805076      4.448748
  H      -4.348662     -2.638398      5.885246
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.973605070307
  N      -3.049754     -3.364721      2.335605
  C      -2.515367     -4.164483      1.237103
  C      -2.212378     -5.572622      1.726044
  N      -3.351322     -6.083414      2.530553
  C      -4.478799     -6.545997      1.680073
  C      -5.784085     -6.399174      2.447779
  N      -5.822127     -5.073346      3.055025
  Mo     -4.092471     -4.348847      3.726817
  N      -3.119989     -5.373278      5.155319
  C      -2.283430     -6.486700      4.700908
  C      -2.934529     -7.130873      3.492091
  H      -2.173257     -7.260480      5.481403
  H      -1.256694     -6.149775      4.457273
  H      -3.844182     -7.656331      3.814541
  H      -2.267419     -7.863748      3.003331
  H      -6.625610     -6.532446      1.741009
  H      -5.883224     -7.210737      3.198488
  H      -4.512257     -5.895447      0.795490
  H      -4.309509     -7.584212      1.341522
  H      -1.577432     -3.735846      0.842843
  H      -3.221639     -4.196587      0.381041
  H      -1.340670     -5.527108      2.392228
  H      -1.985824     -6.260917      0.891507
  C      -5.239945      0.891439      1.890964
  C      -3.893426      0.187153      1.820425
  N      -3.967763     -1.144069      2.420524
  C      -2.739883     -1.941994      2.278187
  C      -1.724156     -1.504002      3.348781
  C      -0.318520     -2.030541      3.172680
  F      -0.222760     -3.409200      3.508256
  C      -8.303983     -0.986646      3.682198
  C      -8.442911     -2.503619      3.647879
  N      -7.147440     -3.127677      3.411029
  C      -7.172361     -4.581296      3.317466
  C      -7.816011     -5.314591      4.528400
  C      -7.183040     -4.938031      5.848275
  F      -7.596583     -5.842713      6.859856
  C       0.091874     -4.548547      8.410084
  C      -0.247750     -4.834841      6.948482
  N      -1.477846     -4.165074      6.501660
  C      -2.776151     -4.876800      6.493333
  C      -2.882507     -5.942589      7.596972
  C      -4.215570     -6.657757      7.548574
  F      -4.300699     -7.564448      8.631220
  H      -5.178101      1.895780      1.448221
  H      -5.573598      0.988304      2.933162
  H      -6.008705      0.326019      1.343077
  H      -3.143227      0.779679      2.368482
  H      -3.542898      0.143259      0.765100
  H      -4.728763     -1.676831      1.986651
  H      -2.278433     -1.741821      1.281399
  H      -2.115514     -1.783488      4.339481
  H      -1.644914     -0.403465      3.333825
  H       0.029103     -1.939327      2.130776
  H       0.385730     -1.506416      3.835774
  H      -7.906941     -0.608449      2.729443
  H      -7.613262     -0.678974      4.481973
  H      -9.275631     -0.508642      3.871754
  H      -9.126000     -2.799601      2.831788
  H      -8.925977     -2.840237      4.591628
  H      -6.460351     -2.850558      4.134185
  H      -7.800880     -4.834812      2.437422
  H      -8.897840     -5.109614      4.556773
  H      -7.701433     -6.400530      4.380802
  H      -6.084980     -4.987220      5.794694
  H      -7.474335     -3.930824      6.184253
  H       0.157152     -3.463809      8.576305
  H       1.054887     -5.006919      8.684048
  H      -0.674293     -4.947595      9.088649
  H       0.565117     -4.444708      6.316483
  H      -0.258021     -5.929041      6.780433
  H      -1.332201     -3.830455      5.549438
  H      -3.551137     -4.131854      6.730859
  H      -2.075620     -6.687201      7.536790
  H      -2.785849     -5.440243      8.570268
  H      -5.062293     -5.961434      7.640633
  H      -4.336568     -7.243445      6.625467
  N      -4.574882     -2.722449      4.894158
  H      -4.490042     -1.801797      4.447095
  H      -4.352234     -2.634161      5.885679
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.973669003180
  N      -3.052535     -3.362708      2.334539
  C      -2.523483     -4.163739      1.234106
  C      -2.214089     -5.570345      1.725544
  N      -3.349189     -6.082765      2.534663
  C      -4.477125     -6.551080      1.687933
  C      -5.780708     -6.403063      2.456498
  N      -5.820953     -5.075296      3.059279
  Mo     -4.091787     -4.346586      3.728556
  N      -3.114462     -5.365790      5.157859
  C      -2.273852     -6.476148      4.703224
  C      -2.926383     -7.126507      3.498025
  H      -2.156211     -7.247523      5.485752
  H      -1.249799     -6.134159      4.454384
  H      -3.833384     -7.654426      3.824550
  H      -2.258089     -7.858299      3.009444
  H      -6.621437     -6.540005      1.752041
  H      -5.877482     -7.211264      3.208762
  H      -4.513114     -5.904052      0.801439
  H      -4.306463     -7.590229      1.352729
  H      -1.588915     -3.733137      0.832090
  H      -3.236076     -4.200254      0.382396
  H      -1.340012     -5.520370      2.388907
  H      -1.988669     -6.260085      0.891713
  C      -5.241049      0.896760      1.891128
  C      -3.894689      0.191212      1.817972
  N      -3.969224     -1.139887      2.419187
  C      -2.741533     -1.939963      2.276814
  C      -1.724034     -1.502117      3.347146
  C      -0.318755     -2.031363      3.170396
  F      -0.225103     -3.409497      3.509005
  C      -8.309845     -0.988741      3.668724
  C      -8.445374     -2.506719      3.642195
  N      -7.148771     -3.129057      3.407098
  C      -7.172040     -4.583373      3.318483
  C      -7.817095     -5.312745      4.531371
  C      -7.182179     -4.935431      5.849456
  F      -7.603424     -5.832487      6.863992
  C       0.098031     -4.582625      8.415146
  C      -0.247342     -4.837888      6.945533
  N      -1.477292     -4.158496      6.513051
  C      -2.774951     -4.870611      6.497152
  C      -2.885327     -5.937159      7.599310
  C      -4.217052     -6.654992      7.543568
  F      -4.305603     -7.565381      8.622903
  H      -5.178771      1.900102      1.446473
  H      -5.572729      0.995850      2.935282
  H      -6.012181      0.330422      1.345208
  H      -3.142341      0.783792      2.364827
  H      -3.545916      0.146220      0.761260
  H      -4.731177     -1.672680      1.985978
  H      -2.279757     -1.740811      1.279825
  H      -2.115319     -1.780516      4.337857
  H      -1.643261     -0.401062      3.332039
  H       0.027454     -1.943546      2.128027
  H       0.387989     -1.506425      3.831049
  H      -7.917203     -0.613527      2.713655
  H      -7.616938     -0.674540      4.464926
  H      -9.282221     -0.513277      3.858393
  H      -9.129700     -2.808941      2.828576
  H      -8.925980     -2.839933      4.587873
  H      -6.461573     -2.848503      4.129343
  H      -7.799356     -4.840271      2.438243
  H      -8.897981     -5.104665      4.560368
  H      -7.705952     -6.398963      4.385737
  H      -6.084330     -4.993473      5.796093
  H      -7.465382     -3.925241      6.180998
  H       0.163763     -3.500607      8.607108
  H       1.061645     -5.043932      8.675892
  H      -0.662854     -4.999173      9.087619
  H       0.563969     -4.435511      6.319309
  H      -0.261258     -5.929734      6.754447
  H      -1.333598     -3.815392      5.564018
  H      -3.549932     -4.125271      6.732519
  H      -2.076701     -6.680304      7.542826
  H      -2.794359     -5.434734      8.573373
  H      -5.064941     -5.960866      7.634626
  H      -4.333452     -7.237709      6.618381
  N      -4.576533     -2.718296      4.893255
  H      -4.492689     -1.797170      4.445122
  H      -4.355903     -2.628731      5.885617
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.973825031190
  N      -3.054067     -3.357294      2.337338
  C      -2.532767     -4.160939      1.235133
  C      -2.213865     -5.564125      1.729176
  N      -3.343430     -6.078474      2.544459
  C      -4.471606     -6.556766      1.703057
  C      -5.773300     -6.409422      2.475089
  N      -5.817278     -5.075321      3.065420
  Mo     -4.090680     -4.339848      3.734831
  N      -3.109299     -5.352289      5.167363
  C      -2.261207     -6.456724      4.711028
  C      -2.912999     -7.116175      3.510698
  H      -2.131238     -7.224124      5.495101
  H      -1.242571     -6.106144      4.454138
  H      -3.816090     -7.647270      3.841756
  H      -2.242121     -7.846260      3.023310
  H      -6.617361     -6.559125      1.775381
  H      -5.861171     -7.211067      3.237036
  H      -4.512979     -5.915161      0.812532
  H      -4.297337     -7.597410      1.374085
  H      -1.604912     -3.728610      0.821858
  H      -3.253347     -4.204720      0.391507
  H      -1.337743     -5.507142      2.388474
  H      -1.988743     -6.255812      0.896902
  C      -5.248639      0.894222      1.878070
  C      -3.898285      0.196903      1.813867
  N      -3.971316     -1.133562      2.415849
  C      -2.742560     -1.934033      2.277302
  C      -1.726251     -1.493649      3.349113
  C      -0.320924     -2.027001      3.178092
  F      -0.229605     -3.401980      3.528751
  C      -8.317488     -0.989441      3.643711
  C      -8.446714     -2.509869      3.632561
  N      -7.149363     -3.128523      3.399139
  C      -7.170205     -4.583187      3.316157
  C      -7.821482     -5.307706      4.528482
  C      -7.186337     -4.933457      5.847165
  F      -7.624095     -5.819173      6.865151
  C       0.120361     -4.658070      8.399999
  C      -0.250213     -4.849837      6.927464
  N      -1.482517     -4.144552      6.542409
  C      -2.777851     -4.859973      6.509907
  C      -2.889999     -5.926227      7.608338
  C      -4.215773     -6.647972      7.549208
  F      -4.301101     -7.559179      8.626554
  H      -5.187732      1.899150      1.436360
  H      -5.592658      0.988653      2.921474
  H      -6.009365      0.323479      1.323831
  H      -3.154281      0.794430      2.365102
  H      -3.540942      0.152560      0.759097
  H      -4.731250     -1.667890      1.981667
  H      -2.278604     -1.736990      1.280906
  H      -2.120287     -1.768627      4.339550
  H      -1.643705     -0.392154      3.330406
  H       0.025389     -1.948322      2.135725
  H       0.387025     -1.498108      3.834045
  H      -7.930314     -0.619783      2.684471
  H      -7.623114     -0.662953      4.434725
  H      -9.290554     -0.518342      3.831693
  H      -9.133305     -2.823751      2.824227
  H      -8.921726     -2.837269      4.582992
  H      -6.462226     -2.843091      4.119229
  H      -7.792911     -4.844176      2.433802
  H      -8.900961     -5.092240      4.555536
  H      -7.717416     -6.394522      4.384016
  H      -6.088618     -5.008366      5.797204
  H      -7.456070     -3.917725      6.172370
  H       0.193905     -3.585116      8.637310
  H       1.088033     -5.132161      8.622679
  H      -0.628712     -5.101749      9.068425
  H       0.553196     -4.428348      6.304614
  H      -0.276676     -5.932287      6.692090
  H      -1.350570     -3.779168      5.599999
  H      -3.551924     -4.114503      6.742368
  H      -2.079791     -6.666701      7.553496
  H      -2.802622     -5.421629      8.580081
  H      -5.067325     -5.954524      7.639943
  H      -4.327125     -7.231413      6.621837
  N      -4.582135     -2.708870      4.892651
  H      -4.498870     -1.786787      4.445682
  H      -4.371632     -2.620028      5.887645
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.973967840023
  N      -3.052335     -3.350450      2.343159
  C      -2.543090     -4.155659      1.235597
  C      -2.209308     -5.554936      1.735948
  N      -3.333587     -6.072663      2.558883
  C      -4.460907     -6.558956      1.721070
  C      -5.761675     -6.409235      2.492160
  N      -5.810542     -5.073138      3.074366
  Mo     -4.086445     -4.332057      3.745827
  N      -3.104043     -5.340129      5.182686
  C      -2.246041     -6.436818      4.724346
  C      -2.895696     -7.105261      3.528136
  H      -2.101820     -7.200970      5.509394
  H      -1.233414     -6.074737      4.459351
  H      -3.795450     -7.640939      3.862999
  H      -2.220438     -7.832833      3.042513
  H      -6.602953     -6.565176      1.795948
  H      -5.846405     -7.203779      3.256884
  H      -4.504013     -5.922610      0.828007
  H      -4.283577     -7.600417      1.397274
  H      -1.622670     -3.717970      0.801434
  H      -3.280965     -4.210229      0.402887
  H      -1.328399     -5.487648      2.390793
  H      -1.984374     -6.248893      0.905512
  C      -5.260152      0.885173      1.847488
  C      -3.904678      0.198303      1.806749
  N      -3.977458     -1.132080      2.409304
  C      -2.745649     -1.927277      2.278338
  C      -1.734635     -1.478982      3.350498
  C      -0.329220     -2.014513      3.188404
  F      -0.237868     -3.383760      3.560216
  C      -8.319544     -0.987499      3.620596
  C      -8.445017     -2.508245      3.623550
  N      -7.146820     -3.127186      3.396236
  C      -7.165379     -4.582121      3.316651
  C      -7.823613     -5.305025      4.525888
  C      -7.189167     -4.936983      5.846535
  F      -7.642625     -5.813954      6.864711
  C       0.152500     -4.750632      8.370598
  C      -0.252930     -4.865600      6.901947
  N      -1.489453     -4.130296      6.581415
  C      -2.783343     -4.850269      6.529294
  C      -2.901280     -5.917648      7.625880
  C      -4.227172     -6.638565      7.562777
  F      -4.312087     -7.558486      8.632156
  H      -5.198360      1.893742      1.411719
  H      -5.624733      0.970696      2.883466
  H      -6.005352      0.311805      1.275748
  H      -3.174078      0.802038      2.368278
  H      -3.531362      0.156318      0.757822
  H      -4.732109     -1.670088      1.970919
  H      -2.279516     -1.732343      1.282679
  H      -2.132173     -1.747492      4.341778
  H      -1.652611     -0.378241      3.323483
  H       0.017647     -1.950708      2.144771
  H       0.377678     -1.476384      3.836543
  H      -7.926923     -0.626204      2.659194
  H      -7.631520     -0.652588      4.412500
  H      -9.294090     -0.515979      3.799621
  H      -9.129259     -2.830774      2.817224
  H      -8.920509     -2.827564      4.577663
  H      -6.461857     -2.838124      4.116685
  H      -7.782220     -4.846051      2.431049
  H      -8.901685     -5.081956      4.550356
  H      -7.726905     -6.392536      4.380389
  H      -6.093054     -5.028288      5.800865
  H      -7.445592     -3.916554      6.167768
  H       0.235313     -3.692633      8.660780
  H       1.126013     -5.235890      8.541109
  H      -0.579097     -5.227110      9.036171
  H       0.539809     -4.421627      6.280567
  H      -0.296834     -5.933175      6.614742
  H      -1.376694     -3.734321      5.647457
  H      -3.557349     -4.103033      6.755933
  H      -2.091235     -6.658303      7.571068
  H      -2.813911     -5.412791      8.597398
  H      -5.077951     -5.944775      7.661116
  H      -4.340616     -7.213143      6.629949
  N      -4.584755     -2.699802      4.894360
  H      -4.501250     -1.776641      4.451382
  H      -4.391459     -2.614142      5.893248
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.974066195326
  N      -3.043691     -3.347074      2.348966
  C      -2.531198     -4.155750      1.247506
  C      -2.201194     -5.552548      1.746276
  N      -3.326482     -6.067344      2.566451
  C      -4.453226     -6.554680      1.728218
  C      -5.754614     -6.407270      2.502498
  N      -5.804106     -5.066884      3.077051
  Mo     -4.080791     -4.325163      3.752022
  N      -3.104870     -5.333731      5.193236
  C      -2.244777     -6.427819      4.733478
  C      -2.892358     -7.097707      3.537900
  H      -2.096618     -7.190827      5.517462
  H      -1.234794     -6.062690      4.466025
  H      -3.793246     -7.630776      3.871858
  H      -2.217239     -7.826919      3.054970
  H      -6.602192     -6.572698      1.808569
  H      -5.832440     -7.199148      3.277310
  H      -4.497982     -5.918712      0.833170
  H      -4.274779     -7.596424      1.406231
  H      -1.613723     -3.722490      0.820134
  H      -3.260100     -4.210853      0.415422
  H      -1.324999     -5.485755      2.402655
  H      -1.973279     -6.247073      0.917414
  C      -5.268787      0.880798      1.830268
  C      -3.908885      0.198050      1.798281
  N      -3.977023     -1.131099      2.404076
  C      -2.741771     -1.923875      2.278560
  C      -1.732571     -1.467756      3.349884
  C      -0.326415     -2.002106      3.189490
  F      -0.233366     -3.367857      3.571396
  C      -8.332523     -0.991219      3.609985
  C      -8.449599     -2.510223      3.621452
  N      -7.147807     -3.125155      3.397083
  C      -7.160796     -4.580336      3.317571
  C      -7.820178     -5.306083      4.524359
  C      -7.186383     -4.940210      5.845367
  F      -7.646168     -5.812241      6.863484
  C       0.173463     -4.814567      8.341932
  C      -0.257155     -4.869902      6.876374
  N      -1.498005     -4.117982      6.604440
  C      -2.789710     -4.843122      6.540925
  C      -2.911471     -5.910964      7.638843
  C      -4.242829     -6.627622      7.576561
  F      -4.327764     -7.558704      8.637477
  H      -5.210134      1.888095      1.394187
  H      -5.638749      0.966610      2.862987
  H      -6.009215      0.304605      1.254347
  H      -3.182390      0.806185      2.362210
  H      -3.531927      0.154442      0.751231
  H      -4.730392     -1.672529      1.966618
  H      -2.273846     -1.731886      1.282966
  H      -2.129860     -1.732106      4.341822
  H      -1.653110     -0.366913      3.318421
  H       0.017999     -1.946554      2.144906
  H       0.381887     -1.457294      3.831856
  H      -7.939512     -0.635182      2.648099
  H      -7.647970     -0.647623      4.400588
  H      -9.311442     -0.523771      3.784534
  H      -9.132306     -2.840692      2.817928
  H      -8.924561     -2.824720      4.576428
  H      -6.463763     -2.833152      4.117891
  H      -7.774754     -4.846764      2.430188
  H      -8.897792     -5.081519      4.547709
  H      -7.725034     -6.393842      4.377133
  H      -6.092522     -5.039381      5.800156
  H      -7.435720     -3.916959      6.164120
  H       0.261458     -3.770489      8.673562
  H       1.151667     -5.301958      8.473187
  H      -0.543769     -5.320046      9.003384
  H       0.527448     -4.406143      6.256709
  H      -0.313817     -5.923865      6.549885
  H      -1.403168     -3.697872      5.677793
  H      -3.564758     -4.094602      6.762711
  H      -2.103297     -6.654344      7.582296
  H      -2.819008     -5.406272      8.611441
  H      -5.089430     -5.933083      7.687261
  H      -4.365310     -7.189912      6.638748
  N      -4.582492     -2.693271      4.893316
  H      -4.501444     -1.767530      4.455647
  H      -4.406862     -2.612961      5.895313
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.974165409441
  N      -3.040064     -3.352104      2.347789
  C      -2.526945     -4.158273      1.243939
  C      -2.202087     -5.557935      1.740509
  N      -3.330848     -6.071288      2.557989
  C      -4.458167     -6.552606      1.716939
  C      -5.760240     -6.402553      2.489267
  N      -5.806224     -5.064874      3.069836
  Mo     -4.081233     -4.330260      3.746468
  N      -3.110388     -5.344530      5.185824
  C      -2.254140     -6.441430      4.726256
  C      -2.900957     -7.105711      3.527281
  H      -2.113486     -7.207217      5.508403
  H      -1.241347     -6.081031      4.464075
  H      -3.803807     -7.637561      3.857711
  H      -2.226637     -7.835187      3.043415
  H      -6.606234     -6.560958      1.792851
  H      -5.843600     -7.197414      3.259517
  H      -4.499161     -5.914407      0.823455
  H      -4.282925     -7.594044      1.392357
  H      -1.605447     -3.725211      0.818885
  H      -3.256000     -4.208364      0.408848
  H      -1.325560     -5.496355      2.398275
  H      -1.975877     -6.251005      0.909942
  C      -5.262554      0.878236      1.833557
  C      -3.903993      0.191806      1.799504
  N      -3.973539     -1.136771      2.405472
  C      -2.738743     -1.929209      2.279384
  C      -1.730576     -1.474509      3.350969
  C      -0.324223     -2.006204      3.188171
  F      -0.229641     -3.373928      3.564835
  C      -8.323642     -0.988797      3.636615
  C      -8.444393     -2.507205      3.636139
  N      -7.144747     -3.123976      3.403244
  C      -7.161031     -4.577504      3.316872
  C      -7.817958     -5.306724      4.522625
  C      -7.180827     -4.944566      5.842583
  F      -7.633182     -5.824216      6.858591
  C       0.153138     -4.757995      8.354533
  C      -0.259361     -4.855128      6.888910
  N      -1.502527     -4.121430      6.587096
  C      -2.792335     -4.850614      6.532123
  C      -2.907805     -5.919052      7.631272
  C      -4.240378     -6.635691      7.575363
  F      -4.321529     -7.566671      8.637472
  H      -5.203017      1.883875      1.395326
  H      -5.628315      0.967735      2.865938
  H      -6.007080      0.303270      1.261215
  H      -3.174302      0.798072      2.362053
  H      -3.529318      0.147124      0.752087
  H      -4.726732     -1.677626      1.968139
  H      -2.270950     -1.735740      1.283956
  H      -2.127524     -1.741419      4.342815
  H      -1.652466     -0.373997      3.322011
  H       0.021133     -1.946567      2.142781
  H       0.382419     -1.462215      3.833256
  H      -7.929394     -0.627285      2.676699
  H      -7.638313     -0.652943      4.430868
  H      -9.302361     -0.518913      3.814191
  H      -9.129482     -2.828953      2.831653
  H      -8.918590     -2.827462      4.589545
  H      -6.458350     -2.838019      4.122616
  H      -7.777931     -4.838277      2.431011
  H      -8.895331     -5.082842      4.549693
  H      -7.722850     -6.393165      4.371819
  H      -6.085491     -5.036517      5.792606
  H      -7.435046     -3.924773      6.167136
  H       0.233684     -3.705207      8.655918
  H       1.131987     -5.240380      8.509746
  H      -0.572799     -5.245584      9.022046
  H       0.528419     -4.401083      6.266228
  H      -0.301739     -5.915900      6.588618
  H      -1.402755     -3.710080      5.656670
  H      -3.570908     -4.106197      6.755558
  H      -2.100065     -6.662703      7.570870
  H      -2.810658     -5.415663      8.604269
  H      -5.086246     -5.941756      7.688956
  H      -4.367171     -7.197990      6.638957
  N      -4.579616     -2.700773      4.891755
  H      -4.498244     -1.775355      4.454521
  H      -4.405716     -2.620034      5.893524
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.974243239097
  N      -3.038749     -3.352887      2.346427
  C      -2.526754     -4.157813      1.241303
  C      -2.202847     -5.558483      1.737091
  N      -3.331935     -6.071859      2.555048
  C      -4.460073     -6.551523      1.714335
  C      -5.761799     -6.400380      2.486344
  N      -5.807073     -5.064400      3.069531
  Mo     -4.079902     -4.331490      3.744488
  N      -3.110701     -5.347455      5.183198
  C      -2.253679     -6.443794      4.723609
  C      -2.901293     -7.107437      3.523961
  H      -2.112905     -7.210853      5.505630
  H      -1.240465     -6.081981      4.461987
  H      -3.804221     -7.640454      3.854300
  H      -2.226465     -7.836197      3.039472
  H      -6.606575     -6.554973      1.789931
  H      -5.847174     -7.196442      3.253252
  H      -4.500350     -5.912852      0.821655
  H      -4.285981     -7.592926      1.388998
  H      -1.604772     -3.724685      0.815942
  H      -3.256676     -4.206309      0.406266
  H      -1.325322     -5.498433      2.394511
  H      -1.978019     -6.251186      0.905841
  C      -5.263121      0.872181      1.827229
  C      -3.903968      0.188801      1.797328
  N      -3.973595     -1.139226      2.404161
  C      -2.738568     -1.929723      2.278723
  C      -1.732763     -1.475136      3.351136
  C      -0.325614     -2.005399      3.190107
  F      -0.229841     -3.373584      3.564579
  C      -8.315693     -0.984841      3.643285
  C      -8.441751     -2.502509      3.641337
  N      -7.144266     -3.122906      3.405496
  C      -7.161444     -4.577154      3.319080
  C      -7.815083     -5.308439      4.525898
  C      -7.174335     -4.946881      5.844900
  F      -7.624031     -5.826968      6.861290
  C       0.145677     -4.748472      8.359304
  C      -0.262043     -4.849958      6.893519
  N      -1.506865     -4.121567      6.585774
  C      -2.795364     -4.852766      6.530163
  C      -2.909399     -5.922498      7.628644
  C      -4.241751     -6.639663      7.574206
  F      -4.319402     -7.571872      8.635146
  H      -5.203802      1.878902      1.389520
  H      -5.630541      0.960997      2.857799
  H      -6.005042      0.296932      1.253673
  H      -3.177434      0.796633      2.360333
  H      -3.526574      0.143818      0.751567
  H      -4.726062     -1.681152      1.967195
  H      -2.270271     -1.734750      1.284102
  H      -2.130885     -1.743492      4.342679
  H      -1.655878     -0.374613      3.322224
  H       0.020884     -1.942762      2.145590
  H       0.379280     -1.462787      3.837077
  H      -7.920369     -0.623497      2.682834
  H      -7.629796     -0.653620      4.437005
  H      -9.291900     -0.511575      3.822542
  H      -9.128646     -2.820506      2.837519
  H      -8.915315     -2.822215      4.596178
  H      -6.455536     -2.837585      4.123790
  H      -7.780526     -4.837917      2.434025
  H      -8.893040     -5.084977      4.555401
  H      -7.719632     -6.395678      4.373138
  H      -6.079833     -5.040469      5.792262
  H      -7.427083     -3.926175      6.170853
  H       0.223185     -3.694403      8.659163
  H       1.124675     -5.229472      8.517817
  H      -0.581095     -5.235516      9.024746
  H       0.526642     -4.394602      6.273747
  H      -0.299478     -5.912563      6.593712
  H      -1.405765     -3.703546      5.658480
  H      -3.577038     -4.110971      6.752945
  H      -2.100984     -6.666129      7.566854
  H      -2.811304     -5.420579      8.602725
  H      -5.087987     -5.946955      7.690293
  H      -4.369670     -7.201384      6.637539
  N      -4.577306     -2.701977      4.891572
  H      -4.493000     -1.777170      4.454613
  H      -4.408267     -2.620659      5.894267
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.974428047561
  N      -3.030118     -3.354767      2.348002
  C      -2.523749     -4.158201      1.238872
  C      -2.200132     -5.560476      1.735232
  N      -3.330487     -6.073096      2.552746
  C      -4.459804     -6.549170      1.712317
  C      -5.760679     -6.395302      2.484122
  N      -5.804046     -5.059904      3.069153
  Mo     -4.073472     -4.332421      3.743266
  N      -3.113195     -5.352069      5.183224
  C      -2.255369     -6.447463      4.723577
  C      -2.901575     -7.109682      3.522063
  H      -2.116278     -7.216395      5.503591
  H      -1.242407     -6.084486      4.464639
  H      -3.805337     -7.642212      3.850051
  H      -2.226472     -7.838695      3.038389
  H      -6.605348     -6.546334      1.788048
  H      -5.848089     -7.192501      3.248728
  H      -4.498406     -5.909924      0.820758
  H      -4.288541     -7.590856      1.386217
  H      -1.601685     -3.724079      0.808044
  H      -3.259728     -4.205622      0.405831
  H      -1.321201     -5.501942      2.392656
  H      -1.977197     -6.253336      0.903549
  C      -5.265130      0.860734      1.810646
  C      -3.903026      0.182468      1.788475
  N      -3.970268     -1.142930      2.401451
  C      -2.733835     -1.930923      2.278536
  C      -1.730847     -1.471335      3.350293
  C      -0.322588     -1.997342      3.189965
  F      -0.222962     -3.363926      3.568435
  C      -8.310093     -0.979780      3.652018
  C      -8.435700     -2.497260      3.656804
  N      -7.140558     -3.118296      3.409813
  C      -7.157992     -4.572616      3.321759
  C      -7.809298     -5.307336      4.528890
  C      -7.161225     -4.953882      5.846259
  F      -7.616525     -5.830872      6.863353
  C       0.134728     -4.754559      8.356610
  C      -0.273873     -4.834548      6.891193
  N      -1.525959     -4.113955      6.597838
  C      -2.806218     -4.855169      6.532066
  C      -2.914646     -5.927814      7.627316
  C      -4.246372     -6.646751      7.578381
  F      -4.312763     -7.585968      8.633836
  H      -5.207511      1.866169      1.369757
  H      -5.633923      0.953992      2.839672
  H      -6.004331      0.281594      1.237436
  H      -3.180836      0.796115      2.350789
  H      -3.521867      0.132862      0.744589
  H      -4.722582     -1.688666      1.968975
  H      -2.264520     -1.735980      1.284307
  H      -2.129010     -1.739063      4.342115
  H      -1.658325     -0.371090      3.319679
  H       0.022882     -1.936796      2.144312
  H       0.380753     -1.450535      3.834876
  H      -7.924168     -0.621868      2.686397
  H      -7.617914     -0.644741      4.437997
  H      -9.285238     -0.507234      3.837733
  H      -9.130933     -2.817651      2.861219
  H      -8.899366     -2.813801      4.617519
  H      -6.445295     -2.834513      4.123053
  H      -7.779145     -4.831916      2.437279
  H      -8.886253     -5.080083      4.563789
  H      -7.718429     -6.394176      4.369587
  H      -6.067700     -5.059166      5.788608
  H      -7.402868     -3.930770      6.173888
  H       0.205975     -3.705521      8.674633
  H       1.116878     -5.232853      8.503992
  H      -0.587922     -5.256513      9.014109
  H       0.510592     -4.363114      6.279876
  H      -0.302174     -5.892922      6.571416
  H      -1.431563     -3.662442      5.686041
  H      -3.596375     -4.121892      6.752334
  H      -2.105468     -6.670720      7.559569
  H      -2.811348     -5.429009      8.602986
  H      -5.093558     -5.957295      7.706197
  H      -4.380435     -7.203081      6.638979
  N      -4.572193     -2.702648      4.892209
  H      -4.484018     -1.776793      4.458697
  H      -4.425677     -2.622690      5.898583
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.974689807981
  N      -3.013533     -3.357655      2.352526
  C      -2.510529     -4.160250      1.242395
  C      -2.195037     -5.564955      1.735118
  N      -3.328814     -6.074476      2.549647
  C      -4.460572     -6.544112      1.709164
  C      -5.759859     -6.384810      2.480755
  N      -5.798602     -5.050435      3.068188
  Mo     -4.062077     -4.333673      3.742123
  N      -3.118975     -5.360383      5.185544
  C      -2.256752     -6.451492      4.724999
  C      -2.903535     -7.112771      3.520887
  H      -2.115107     -7.224850      5.503580
  H      -1.244154     -6.081659      4.466568
  H      -3.809686     -7.645221      3.847304
  H      -2.227831     -7.842602      3.038821
  H      -6.604026     -6.529529      1.784859
  H      -5.851882     -7.183305      3.241769
  H      -4.496640     -5.903807      0.817922
  H      -4.295196     -7.586772      1.382300
  H      -1.587705     -3.729935      0.815466
  H      -3.243617     -4.202112      0.409425
  H      -1.317253     -5.512761      2.394097
  H      -1.973813     -6.257375      0.902644
  C      -5.273224      0.833405      1.775829
  C      -3.903957      0.170207      1.770530
  N      -3.963036     -1.149769      2.396244
  C      -2.723585     -1.932532      2.278986
  C      -1.724711     -1.466128      3.351205
  C      -0.313442     -1.987030      3.194840
  F      -0.208219     -3.351628      3.575926
  C      -8.299053     -0.968829      3.666906
  C      -8.420199     -2.487404      3.689695
  N      -7.130057     -3.109127      3.420013
  C      -7.150837     -4.561576      3.325253
  C      -7.801526     -5.302646      4.529738
  C      -7.141037     -4.969240      5.845782
  F      -7.611850     -5.840492      6.862620
  C       0.121981     -4.773295      8.339051
  C      -0.300173     -4.796001      6.875277
  N      -1.569482     -4.093976      6.626979
  C      -2.828389     -4.858629      6.537539
  C      -2.923707     -5.937713      7.626042
  C      -4.255121     -6.659627      7.589251
  F      -4.299032     -7.617126      8.630273
  H      -5.222007      1.837296      1.329044
  H      -5.649548      0.932188      2.802492
  H      -6.001835      0.242617      1.201282
  H      -3.193739      0.798101      2.331813
  H      -3.513678      0.112993      0.730112
  H      -4.714440     -1.703713      1.973320
  H      -2.251712     -1.738267      1.285838
  H      -2.125097     -1.734525      4.342406
  H      -1.658298     -0.364999      3.318666
  H       0.031795     -1.925788      2.150010
  H       0.387313     -1.436817      3.838619
  H      -7.932015     -0.620792      2.689072
  H      -7.595150     -0.621980      4.437858
  H      -9.273083     -0.497079      3.863710
  H      -9.131780     -2.815663      2.911596
  H      -8.862562     -2.796198      4.663561
  H      -6.423437     -2.832163      4.123991
  H      -7.774233     -4.814714      2.441318
  H      -8.875915     -5.065788      4.573814
  H      -7.721701     -6.387775      4.356835
  H      -6.049366     -5.099496      5.780883
  H      -7.358932     -3.942068      6.177594
  H       0.184470     -3.737603      8.704180
  H       1.111115     -5.246686      8.454859
  H      -0.588050     -5.312014      8.979116
  H       0.469342     -4.285254      6.280198
  H      -0.310377     -5.839571      6.507862
  H      -1.496217     -3.570060      5.753870
  H      -3.635658     -4.143470      6.753031
  H      -2.113895     -6.678693      7.543085
  H      -2.807680     -5.445852      8.604266
  H      -5.102280     -5.976096      7.745728
  H      -4.406050     -7.199556      6.642690
  N      -4.565733     -2.702441      4.892321
  H      -4.472043     -1.774172      4.465523
  H      -4.466012     -2.625611      5.905558
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.974788492404
  N      -2.997467     -3.357827      2.357921
  C      -2.502372     -4.161803      1.244692
  C      -2.189020     -5.567072      1.739022
  N      -3.324462     -6.072335      2.550257
  C      -4.456525     -6.535771      1.710425
  C      -5.753867     -6.377348      2.487024
  N      -5.789943     -5.040755      3.071777
  Mo     -4.049555     -4.330739      3.744180
  N      -3.122787     -5.361784      5.189557
  C      -2.264225     -6.453678      4.727527
  C      -2.908103     -7.109899      3.521133
  H      -2.130174     -7.228257      5.501032
  H      -1.252008     -6.090302      4.472343
  H      -3.816484     -7.634695      3.843724
  H      -2.236644     -7.843649      3.040404
  H      -6.604326     -6.524952      1.793402
  H      -5.841774     -7.177037      3.252740
  H      -4.493311     -5.892701      0.820994
  H      -4.293977     -7.578052      1.381053
  H      -1.579471     -3.732592      0.811993
  H      -3.241425     -4.203710      0.414165
  H      -1.312181     -5.516685      2.399207
  H      -1.968847     -6.260817      0.907110
  C      -5.278621      0.817261      1.756578
  C      -3.904069      0.163520      1.755097
  N      -3.953252     -1.151243      2.392818
  C      -2.711771     -1.932241      2.277721
  C      -1.710074     -1.458651      3.345768
  C      -0.297827     -1.977276      3.185521
  F      -0.189269     -3.339800      3.570217
  C      -8.306809     -0.964448      3.660942
  C      -8.418307     -2.482083      3.704357
  N      -7.128229     -3.099371      3.419792
  C      -7.143320     -4.554408      3.329837
  C      -7.790469     -5.297770      4.536059
  C      -7.117550     -4.977423      5.848893
  F      -7.602689     -5.835825      6.866651
  C       0.117681     -4.808242      8.324629
  C      -0.324651     -4.763866      6.864626
  N      -1.610613     -4.075736      6.668487
  C      -2.849426     -4.860585      6.546880
  C      -2.935543     -5.947202      7.627929
  C      -4.261115     -6.677654      7.597786
  F      -4.280795     -7.650084      8.623343
  H      -5.234521      1.816636      1.301172
  H      -5.653492      0.924878      2.784524
  H      -6.004502      0.216201      1.188926
  H      -3.197805      0.802105      2.310544
  H      -3.513869      0.098537      0.714275
  H      -4.707029     -1.711267      1.981497
  H      -2.240693     -1.742052      1.282956
  H      -2.107756     -1.724406      4.338108
  H      -1.647792     -0.356860      3.310943
  H       0.042132     -1.919407      2.139179
  H       0.406000     -1.421997      3.823423
  H      -7.966461     -0.625317      2.673316
  H      -7.586741     -0.603145      4.407824
  H      -9.278370     -0.499943      3.875291
  H      -9.143964     -2.824349      2.944535
  H      -8.839952     -2.781367      4.688748
  H      -6.410934     -2.817011      4.115689
  H      -7.768287     -4.812776      2.446025
  H      -8.862954     -5.053324      4.588672
  H      -7.719543     -6.383008      4.355182
  H      -6.031378     -5.136278      5.778911
  H      -7.308086     -3.945691      6.180222
  H       0.172263     -3.791834      8.742639
  H       1.112548     -5.273536      8.404555
  H      -0.576930     -5.387591      8.944095
  H       0.430917     -4.212806      6.286709
  H      -0.322181     -5.788660      6.447986
  H      -1.558776     -3.480486      5.840774
  H      -3.671733     -4.160402      6.756455
  H      -2.121943     -6.682975      7.534183
  H      -2.813927     -5.460798      8.608095
  H      -5.111419     -6.002676      7.778596
  H      -4.422321     -7.205453      6.644203
  N      -4.557459     -2.699008      4.893790
  H      -4.458319     -1.769002      4.472371
  H      -4.501394     -2.625153      5.910179
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.974915593745
  N      -3.005302     -3.357105      2.357040
  C      -2.505719     -4.161511      1.246219
  C      -2.192240     -5.566095      1.739161
  N      -3.326467     -6.073453      2.551518
  C      -4.458613     -6.539768      1.711873
  C      -5.756094     -6.382539      2.488311
  N      -5.793007     -5.046399      3.073233
  Mo     -4.054868     -4.332540      3.745242
  N      -3.119596     -5.360277      5.189373
  C      -2.258741     -6.451260      4.727331
  C      -2.905758     -7.110755      3.523049
  H      -2.119561     -7.225002      5.503682
  H      -1.246471     -6.086025      4.467794
  H      -3.813002     -7.638489      3.849719
  H      -2.233373     -7.843771      3.041664
  H      -6.604982     -6.530810      1.794003
  H      -5.844169     -7.181517      3.253508
  H      -4.496873     -5.896991      0.822152
  H      -4.294254     -7.581762      1.382324
  H      -1.582144     -3.733449      0.819201
  H      -3.239211     -4.202732      0.413691
  H      -1.315740     -5.514766      2.398982
  H      -1.970508     -6.259036      0.907140
  C      -5.274596      0.828943      1.768524
  C      -3.903134      0.168831      1.761679
  N      -3.955590     -1.147638      2.395873
  C      -2.716100     -1.931842      2.278690
  C      -1.712263     -1.462527      3.347224
  C      -0.301822     -1.985092      3.187233
  F      -0.196998     -3.348332      3.571038
  C      -8.307625     -0.967670      3.653012
  C      -8.418633     -2.486163      3.695405
  N      -7.127648     -3.103485      3.417641
  C      -7.145956     -4.557172      3.327879
  C      -7.798074     -5.295489      4.533439
  C      -7.130427     -4.973079      5.848269
  F      -7.618873     -5.832110      6.866079
  C       0.127107     -4.796906      8.324463
  C      -0.317641     -4.770775      6.864853
  N      -1.601486     -4.079205      6.664381
  C      -2.843644     -4.860439      6.546617
  C      -2.931475     -5.946867      7.628327
  C      -4.256069     -6.678599      7.593052
  F      -4.281805     -7.649783      8.620192
  H      -5.227627      1.828413      1.313888
  H      -5.647988      0.934814      2.797444
  H      -6.004524      0.230888      1.201317
  H      -3.191545      0.802389      2.316550
  H      -3.516840      0.105784      0.719405
  H      -4.710649     -1.704516      1.981599
  H      -2.246052     -1.741965      1.283419
  H      -2.110372     -1.727609      4.339326
  H      -1.646001     -0.361203      3.313125
  H       0.039900     -1.927715      2.140744
  H       0.402627     -1.431593      3.826459
  H      -7.960879     -0.629230      2.666702
  H      -7.591249     -0.605970      4.405844
  H      -9.281017     -0.501176      3.861603
  H      -9.139134     -2.828279      2.930715
  H      -8.846448     -2.786294      4.676943
  H      -6.415783     -2.823376      4.117437
  H      -7.768674     -4.814388      2.443576
  H      -8.869819     -5.049973      4.582485
  H      -7.727672     -6.380493      4.357334
  H      -6.042600     -5.128026      5.783867
  H      -7.325329     -3.941584      6.177990
  H       0.185326     -3.774984      8.726658
  H       1.119975     -5.265550      8.411460
  H      -0.570700     -5.364382      8.952608
  H       0.437867     -4.229356      6.277364
  H      -0.319407     -5.801126      6.463601
  H      -1.544967     -3.496625      5.828588
  H      -3.662501     -4.156930      6.757924
  H      -2.116466     -6.681204      7.537302
  H      -2.815000     -5.459430      8.608227
  H      -5.106766     -6.002563      7.768473
  H      -4.413344     -7.206830      6.639642
  N      -4.561915     -2.699664      4.893129
  H      -4.465328     -1.770085      4.468422
  H      -4.491987     -2.624524      5.908956
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.975025431147
  N      -3.010933     -3.357183      2.357513
  C      -2.502547     -4.162880      1.251613
  C      -2.193436     -5.567378      1.745044
  N      -3.330483     -6.074304      2.552894
  C      -4.460645     -6.538613      1.708794
  C      -5.759931     -6.384511      2.483217
  N      -5.797231     -5.051117      3.073162
  Mo     -4.061902     -4.334317      3.746593
  N      -3.121942     -5.361099      5.189657
  C      -2.264882     -6.455506      4.728656
  C      -2.913650     -7.113334      3.524117
  H      -2.128865     -7.228732      5.506432
  H      -1.250301     -6.096606      4.468262
  H      -3.822221     -7.638706      3.851021
  H      -2.243232     -7.848410      3.042958
  H      -6.606572     -6.530510      1.785710
  H      -5.850210     -7.185673      3.245545
  H      -4.497699     -5.892174      0.821328
  H      -4.294758     -7.579068      1.375104
  H      -1.574562     -3.737210      0.835009
  H      -3.226955     -4.202162      0.412817
  H      -1.320253     -5.516303      2.408428
  H      -1.967676     -6.260082      0.913967
  C      -5.265571      0.840031      1.781861
  C      -3.897865      0.173224      1.769406
  N      -3.954418     -1.145780      2.397832
  C      -2.717548     -1.932685      2.279096
  C      -1.711695     -1.468083      3.347924
  C      -0.302498     -1.996093      3.190573
  F      -0.202846     -3.361884      3.565432
  C      -8.309615     -0.971764      3.648745
  C      -8.421520     -2.490717      3.688610
  N      -7.129942     -3.108009      3.415882
  C      -7.149946     -4.560894      3.326478
  C      -7.804109     -5.296067      4.531043
  C      -7.141339     -4.971905      5.848807
  F      -7.628596     -5.835063      6.864069
  C       0.140743     -4.766738      8.317783
  C      -0.315293     -4.767439      6.859900
  N      -1.601265     -4.079728      6.660794
  C      -2.842020     -4.863085      6.546468
  C      -2.925007     -5.950914      7.627738
  C      -4.248584     -6.686296      7.590236
  F      -4.276741     -7.658979      8.617240
  H      -5.215928      1.841255      1.330319
  H      -5.638773      0.940657      2.811440
  H      -5.997919      0.246318      1.213478
  H      -3.181587      0.800665      2.325727
  H      -3.514375      0.114882      0.725579
  H      -4.710060     -1.698180      1.979832
  H      -2.248834     -1.744166      1.283116
  H      -2.111913     -1.731935      4.339881
  H      -1.639563     -0.366513      3.313405
  H       0.043859     -1.931935      2.146942
  H       0.401234     -1.449629      3.836274
  H      -7.959226     -0.632962      2.663285
  H      -7.593789     -0.612605      4.404669
  H      -9.282607     -0.502459      3.856373
  H      -9.137795     -2.831452      2.919554
  H      -8.854577     -2.792302      4.667763
  H      -6.422359     -2.828562      4.118512
  H      -7.771346     -4.818200      2.442418
  H      -8.876136     -5.050965      4.577207
  H      -7.732634     -6.381422      4.359089
  H      -6.052698     -5.120094      5.790929
  H      -7.343930     -3.942189      6.179577
  H       0.203373     -3.736737      8.697796
  H       1.132067     -5.237637      8.411856
  H      -0.557839     -5.319264      8.960199
  H       0.433100     -4.234943      6.255267
  H      -0.319291     -5.804991      6.480483
  H      -1.544504     -3.505524      5.820004
  H      -3.659470     -4.159791      6.761550
  H      -2.107508     -6.681338      7.535087
  H      -2.811428     -5.463659      8.607634
  H      -5.099565     -6.010378      7.765078
  H      -4.406324     -7.211628      6.636018
  N      -4.565369     -2.699231      4.891261
  H      -4.469073     -1.770963      4.462978
  H      -4.482990     -2.623185      5.905869
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.975130996627
  N      -3.014528     -3.358079      2.359311
  C      -2.501962     -4.164673      1.255678
  C      -2.195620     -5.568824      1.748424
  N      -3.333357     -6.076210      2.554642
  C      -4.463118     -6.540262      1.709003
  C      -5.762199     -6.388559      2.484149
  N      -5.799054     -5.056970      3.077250
  Mo     -4.065933     -4.337234      3.748538
  N      -3.121454     -5.360780      5.189697
  C      -2.262557     -6.453979      4.729368
  C      -2.915279     -7.114884      3.527204
  H      -2.122074     -7.226154      5.509389
  H      -1.247727     -6.095575      4.463831
  H      -3.823579     -7.640556      3.858332
  H      -2.245582     -7.851292      3.046229
  H      -6.607649     -6.533659      1.785373
  H      -5.853063     -7.190724      3.244742
  H      -4.501373     -5.891075      0.823086
  H      -4.296066     -7.579377      1.371627
  H      -1.570238     -3.742088      0.846470
  H      -3.220197     -4.200952      0.413005
  H      -1.323774     -5.517841      2.412901
  H      -1.967437     -6.260705      0.917348
  C      -5.253696      0.853702      1.801341
  C      -3.890738      0.176592      1.775095
  N      -3.950043     -1.142783      2.401763
  C      -2.716414     -1.934575      2.279615
  C      -1.705193     -1.472196      3.344590
  C      -0.298816     -2.004422      3.183337
  F      -0.202636     -3.371308      3.555671
  C      -8.312747     -0.975197      3.633805
  C      -8.422756     -2.494358      3.681796
  N      -7.130526     -3.111159      3.411563
  C      -7.151342     -4.564290      3.327921
  C      -7.807993     -5.292551      4.533529
  C      -7.144231     -4.971401      5.851552
  F      -7.644031     -5.827638      6.867331
  C       0.155268     -4.746072      8.306229
  C      -0.324900     -4.754691      6.855995
  N      -1.620696     -4.074337      6.682171
  C      -2.853401     -4.867365      6.551456
  C      -2.930287     -5.960175      7.629515
  C      -4.245224     -6.708047      7.585540
  F      -4.263928     -7.689487      8.602958
  H      -5.202072      1.852537      1.346659
  H      -5.618230      0.956454      2.833909
  H      -5.995947      0.262948      1.240917
  H      -3.163541      0.797457      2.325213
  H      -3.517737      0.118239      0.727540
  H      -4.709191     -1.691446      1.984105
  H      -2.251214     -1.749345      1.281423
  H      -2.103182     -1.731937      4.338087
  H      -1.628457     -0.371632      3.308235
  H       0.047826     -1.939652      2.138180
  H       0.406267     -1.458872      3.829439
  H      -7.969954     -0.641195      2.644684
  H      -7.589623     -0.612310      4.382330
  H      -9.283985     -0.504530      3.847507
  H      -9.139442     -2.840738      2.915149
  H      -8.854653     -2.791548      4.662364
  H      -6.424552     -2.829037      4.114388
  H      -7.771761     -4.825024      2.444775
  H      -8.878202     -5.041142      4.581233
  H      -7.743326     -6.378312      4.365006
  H      -6.056729     -5.130063      5.800335
  H      -7.338573     -3.939305      6.179302
  H       0.220084     -3.713849      8.678668
  H       1.147348     -5.216588      8.391086
  H      -0.536205     -5.294847      8.960025
  H       0.409149     -4.218623      6.235193
  H      -0.328788     -5.794185      6.483876
  H      -1.570061     -3.478008      5.856290
  H      -3.678228     -4.170394      6.764343
  H      -2.103448     -6.681376      7.537154
  H      -2.826425     -5.474322      8.610353
  H      -5.101178     -6.039487      7.767164
  H      -4.400158     -7.226097      6.626558
  N      -4.566261     -2.697411      4.886209
  H      -4.467490     -1.771362      4.453497
  H      -4.486248     -2.618592      5.900642
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.975231229912
  N      -3.011567     -3.361272      2.362963
  C      -2.493187     -4.168129      1.262115
  C      -2.193842     -5.573844      1.756268
  N      -3.337286     -6.078609      2.554866
  C      -4.464107     -6.535744      1.702634
  C      -5.765736     -6.386842      2.474769
  N      -5.801760     -5.059442      3.076578
  Mo     -4.069124     -4.340778      3.749362
  N      -3.129005     -5.366206      5.190614
  C      -2.275750     -6.463261      4.731653
  C      -2.927977     -7.119866      3.527198
  H      -2.142533     -7.236005      5.510230
  H      -1.258664     -6.112663      4.469142
  H      -3.839279     -7.640047      3.854965
  H      -2.261231     -7.859604      3.047527
  H      -6.609582     -6.526003      1.772374
  H      -5.860124     -7.194017      3.230211
  H      -4.498053     -5.880658      0.821350
  H      -4.297077     -7.572783      1.358977
  H      -1.555316     -3.748139      0.861370
  H      -3.205461     -4.200232      0.412842
  H      -1.325357     -5.525312      2.425722
  H      -1.962545     -6.265617      0.925841
  C      -5.243533      0.855865      1.808986
  C      -3.883262      0.174882      1.776726
  N      -3.944982     -1.145367      2.401663
  C      -2.712344     -1.938139      2.279991
  C      -1.699651     -1.475131      3.343041
  C      -0.292909     -2.006348      3.180324
  F      -0.196145     -3.375865      3.539735
  C      -8.305625     -0.974525      3.637092
  C      -8.420989     -2.492995      3.685585
  N      -7.131258     -3.112799      3.411969
  C      -7.153298     -4.566475      3.330126
  C      -7.806512     -5.294192      4.537208
  C      -7.138005     -4.977609      5.854674
  F      -7.639504     -5.834586      6.868806
  C       0.161025     -4.707151      8.292827
  C      -0.340968     -4.731762      6.849177
  N      -1.647723     -4.067140      6.694112
  C      -2.868611     -4.874717      6.554269
  C      -2.932839     -5.972585      7.628442
  C      -4.242782     -6.731301      7.584207
  F      -4.249497     -7.723970      8.591664
  H      -5.191636      1.855306      1.353816
  H      -5.604169      0.957226      2.842538
  H      -5.988929      0.266926      1.251536
  H      -3.152010      0.792380      2.324655
  H      -3.514490      0.117947      0.727805
  H      -4.704620     -1.692612      1.982386
  H      -2.248658     -1.755090      1.280964
  H      -2.096310     -1.734403      4.337219
  H      -1.622040     -0.374458      3.305524
  H       0.055456     -1.930451      2.137288
  H       0.410471     -1.466563      3.832737
  H      -7.967229     -0.641750      2.645362
  H      -7.576021     -0.616546      4.380937
  H      -9.272909     -0.498844      3.858110
  H      -9.140123     -2.837081      2.921044
  H      -8.851388     -2.788598      4.667887
  H      -6.423051     -2.829640      4.112215
  H      -7.776145     -4.828267      2.448789
  H      -8.875962     -5.038863      4.589658
  H      -7.746796     -6.380799      4.367584
  H      -6.051812     -5.140327      5.804432
  H      -7.329249     -3.945103      6.185132
  H       0.225700     -3.670859      8.654207
  H       1.155462     -5.173292      8.370949
  H      -0.521270     -5.251846      8.960056
  H       0.376234     -4.192644      6.210969
  H      -0.341793     -5.774268      6.486382
  H      -1.608065     -3.453446      5.880716
  H      -3.701827     -4.188277      6.767862
  H      -2.100016     -6.685351      7.530551
  H      -2.830570     -5.489854      8.610781
  H      -5.102203     -6.070718      7.777927
  H      -4.400982     -7.239149      6.620258
  N      -4.563056     -2.694965      4.880911
  H      -4.459295     -1.770765      4.444865
  H      -4.489061     -2.613781      5.895953
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661771-URJC/orca E -5653.975346042916
  N      -2.999361     -3.368041      2.369853
  C      -2.476496     -4.174451      1.270540
  C      -2.189204     -5.582944      1.765234
  N      -3.341399     -6.082662      2.553487
  C      -4.465161     -6.529431      1.692577
  C      -5.769811     -6.379948      2.459118
  N      -5.802338     -5.057425      3.072165
  Mo     -4.069047     -4.345418      3.748616
  N      -3.142334     -5.375571      5.191963
  C      -2.293335     -6.475386      4.734991
  C      -2.944661     -7.127098      3.527181
  H      -2.166375     -7.250249      5.511767
  H      -1.273985     -6.129203      4.476605
  H      -3.860993     -7.640453      3.850078
  H      -2.281000     -7.871204      3.050267
  H      -6.610905     -6.508818      1.751605
  H      -5.872178     -7.193146      3.207102
  H      -4.491124     -5.868339      0.815323
  H      -4.301334     -7.564960      1.342902
  H      -1.530709     -3.758793      0.879048
  H      -3.182429     -4.199123      0.413517
  H      -1.324958     -5.540225      2.441099
  H      -1.955612     -6.274418      0.934964
  C      -5.232022      0.850049      1.817990
  C      -3.873629      0.165184      1.774101
  N      -3.934743     -1.153607      2.400792
  C      -2.701468     -1.945121      2.281502
  C      -1.688407     -1.477274      3.341182
  C      -0.279402     -2.001560      3.173882
  F      -0.176701     -3.374292      3.516321
  C      -8.297946     -0.971006      3.649654
  C      -8.417937     -2.488550      3.697944
  N      -7.130895     -3.110659      3.414830
  C      -7.152436     -4.564937      3.332700
  C      -7.798454     -5.296370      4.541257
  C      -7.120056     -4.988489      5.856118
  F      -7.623598     -5.845318      6.868778
  C       0.160786     -4.659124      8.269585
  C      -0.372516     -4.695977      6.837810
  N      -1.695316     -4.054875      6.713341
  C      -2.898125     -4.884783      6.558781
  C      -2.943628     -5.987588      7.629040
  C      -4.244499     -6.762069      7.589619
  F      -4.225041     -7.770266      8.580626
  H      -5.182915      1.847833      1.358415
  H      -5.580765      0.955825      2.854328
  H      -5.984718      0.261583      1.270794
  H      -3.136015      0.781103      2.315819
  H      -3.513083      0.106578      0.721974
  H      -4.693152     -1.701944      1.984256
  H      -2.238855     -1.764624      1.281676
  H      -2.081408     -1.737499      4.336772
  H      -1.614603     -0.376311      3.302243
  H       0.068743     -1.910202      2.132434
  H       0.420928     -1.466789      3.833081
  H      -7.972755     -0.637020      2.654640
  H      -7.556176     -0.617975      4.382640
  H      -9.260004     -0.493058      3.885597
  H      -9.144432     -2.831153      2.939488
  H      -8.841413     -2.782669      4.683469
  H      -6.416007     -2.825666      4.108913
  H      -7.780189     -4.826295      2.454087
  H      -8.867010     -5.036215      4.603027
  H      -7.745863     -6.383058      4.365114
  H      -6.035628     -5.160088      5.802296
  H      -7.302957     -3.955542      6.190775
  H       0.223639     -3.620578      8.625357
  H       1.160832     -5.115776      8.329009
  H      -0.503045     -5.206204      8.953042
  H       0.320411     -4.149209      6.179391
  H      -0.369591     -5.739321      6.477956
  H      -1.676550     -3.411292      5.921919
  H      -3.746245     -4.215376      6.770063
  H      -2.102260     -6.689621      7.524183
  H      -2.840719     -5.507327      8.612820
  H      -5.109466     -6.115441      7.804811
  H      -4.408652     -7.257312      6.619552
  N      -4.555303     -2.691983      4.872039
  H      -4.445394     -1.770002      4.434951
  H      -4.500937     -2.609242      5.887420
