124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7469.999534451288
  N      -3.155011      4.107296      5.010827
  Mo     -3.764868      2.940609      3.435257
  N      -4.294588      1.183645      4.508573
  C      -3.153562      0.440282      4.985436
  C      -2.020055      1.387752      5.367223
  N      -1.653297      2.274899      4.259147
  C      -0.915860      3.441333      4.762027
  C      -1.865910      4.315371      5.597505
  C      -0.868688      1.561568      3.245165
  C      -1.493412      1.849942      1.872294
  N      -2.919719      1.662027      1.937574
  H      -1.560804      5.370601      5.531410
  H      -1.845439      4.030735      6.661911
  H      -0.579953      4.015108      3.894456
  H      -0.043275      3.128846      5.351761
  H      -1.024943      1.229203      1.096059
  H      -1.315334      2.899873      1.617958
  H      -0.915490      0.488217      3.442567
  H       0.183520      1.863663      3.266917
  H      -3.404376     -0.131943      5.894285
  H      -2.815901     -0.294183      4.235056
  H      -2.386988      1.993099      6.198679
  H      -1.149440      0.809957      5.710852
  C     -13.053282      4.026501      9.648652
  C     -11.563294      4.150585      9.453089
  O     -10.968445      5.207194      9.459752
  N     -10.955006      2.935529      9.259942
  C      -9.606998      2.664583      9.034605
  C      -9.247495      1.383619      8.608311
  C      -7.925919      1.068809      8.361024
  C      -6.958354      2.035522      8.560608
  F      -5.664646      1.732348      8.277857
  C      -7.278559      3.317136      8.999068
  C      -6.204845      4.324436      9.238619
  O      -5.224537      4.082021      9.906701
  C      -6.378263      5.622317      8.473142
  C      -5.984286      5.202675      7.082363
  C      -6.954010      4.847721      6.134763
  C      -6.552188      4.307131      4.928863
  N      -5.277436      4.109131      4.622531
  C      -4.325697      4.460396      5.525123
  C      -4.648722      5.030607      6.765850
  C      -8.614702      3.621613      9.229597
  C       3.423023     -2.417731      6.868962
  C       2.248444     -2.555663      5.933003
  O       1.407212     -1.692297      5.779064
  N       2.245076     -3.754932      5.270749
  C       1.338342     -4.225858      4.323427
  C       1.670636     -5.365812      3.584683
  C       0.804294     -5.856338      2.626505
  C      -0.387520     -5.199746      2.382917
  F      -1.219069     -5.707120      1.443317
  C      -0.758082     -4.069424      3.110002
  C      -2.013505     -3.314491      2.907982
  O      -2.555334     -2.739142      3.837559
  C      -2.547493     -3.221013      1.488201
  C      -3.336187     -1.948458      1.360487
  C      -4.722677     -1.948862      1.185864
  C      -5.365894     -0.729361      1.204504
  N      -4.766064      0.427966      1.423659
  C      -3.429506      0.456613      1.638143
  C      -2.685973     -0.746158      1.530602
  C       0.115406     -3.608237      4.095336
  C      -8.671823     -6.628536     12.645223
  C      -8.376887     -7.019171     11.218557
  O      -8.316151     -8.165730     10.832890
  N      -8.186896     -5.927307     10.406694
  C      -7.901587     -5.886847      9.045934
  C      -7.791289     -7.034685      8.256543
  C      -7.508237     -6.916044      6.909594
  C      -7.333811     -5.670108      6.337097
  F      -7.060192     -5.635983      5.009696
  C      -7.436980     -4.497377      7.089792
  C      -7.275753     -3.114094      6.584072
  O      -7.398157     -2.162503      7.336988
  C      -6.959575     -2.925250      5.114109
  C      -6.817498     -1.468467      4.780770
  C      -7.953357     -0.687506      4.525932
  C      -7.748393      0.634333      4.206223
  N      -6.566368      1.228441      4.174514
  C      -5.448927      0.520243      4.476970
  C      -5.582150     -0.873411      4.755331
  C      -7.723833     -4.643172      8.450149
  H     -13.511533      3.575457      8.771063
  H     -13.266278      3.403792     10.514695
  H     -13.476019      5.014570      9.804578
  H     -11.563375      2.126742      9.209868
  H     -10.004074      0.627490      8.462483
  H      -7.639501      0.087468      8.016161
  H      -5.698233      6.375079      8.869965
  H      -7.407913      5.969932      8.500244
  H      -8.001691      4.982521      6.348482
  H      -7.286842      4.019931      4.187572
  H      -3.876420      5.270322      7.480389
  H      -8.889091      4.601182      9.583735
  H       4.355099     -2.463886      6.309816
  H       3.362056     -1.462325      7.381749
  H       3.413872     -3.220376      7.603022
  H       3.037523     -4.364873      5.438848
  H       2.607260     -5.871605      3.761940
  H       1.043898     -6.740585      2.058177
  H      -1.715947     -3.244666      0.781321
  H      -3.180951     -4.091130      1.298586
  H      -5.272768     -2.867006      1.056738
  H      -6.438590     -0.663947      1.051236
  H      -1.614430     -0.750323      1.668065
  H      -0.174683     -2.743071      4.668270
  H      -8.815444     -7.526710     13.238683
  H      -7.843966     -6.054864     13.056754
  H      -9.573866     -6.021773     12.688408
  H      -8.249890     -5.017804     10.849313
  H      -7.926069     -8.006439      8.701170
  H      -7.419810     -7.791677      6.286488
  H      -7.761025     -3.377731      4.524533
  H      -6.031723     -3.456753      4.887341
  H      -8.944167     -1.112225      4.556633
  H      -8.586214      1.279175      3.954991
  H      -4.707189     -1.488702      4.903396
  H      -7.802291     -3.735307      9.031644
  N      -3.728576      4.582609      2.079005
  N      -3.704966      5.650869      1.196648
  H      -4.154866      6.449501      1.622622
  H      -2.746633      5.882765      0.974163
  H      -4.196185      5.399158      0.349877
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.030655490773
  N      -3.118977      4.137225      4.967441
  Mo     -3.742944      2.952765      3.414244
  N      -4.263036      1.234190      4.506164
  C      -3.121550      0.472717      4.990216
  C      -1.984014      1.409674      5.356023
  N      -1.625197      2.289089      4.222921
  C      -0.879205      3.470584      4.702157
  C      -1.820413      4.348468      5.535967
  C      -0.850939      1.560541      3.193532
  C      -1.491467      1.849623      1.832615
  N      -2.922787      1.668954      1.928477
  H      -1.514264      5.405035      5.456468
  H      -1.790003      4.074236      6.605061
  H      -0.550127      4.032973      3.819503
  H       0.002951      3.161666      5.283772
  H      -1.039394      1.221575      1.049062
  H      -1.306261      2.903127      1.567597
  H      -0.899284      0.484583      3.401917
  H       0.206178      1.860360      3.204618
  H      -3.375264     -0.086831      5.906317
  H      -2.800140     -0.276435      4.244601
  H      -2.336128      2.032419      6.185977
  H      -1.109209      0.832494      5.697883
  C     -13.064946      3.920382      9.573206
  C     -11.568899      4.086754      9.397850
  O     -11.006949      5.174378      9.388972
  N     -10.910215      2.883131      9.245387
  C      -9.542276      2.645456      9.047900
  C      -9.143328      1.357646      8.657554
  C      -7.804440      1.063212      8.437793
  C      -6.857954      2.057161      8.629804
  F      -5.554473      1.772340      8.371113
  C      -7.214907      3.347014      9.029913
  C      -6.165452      4.392376      9.250111
  O      -5.180124      4.191231      9.935507
  C      -6.354867      5.675207      8.439966
  C      -5.960100      5.245858      7.046510
  C      -6.938728      4.864548      6.108539
  C      -6.542286      4.303720      4.904093
  N      -5.258152      4.122320      4.597783
  C      -4.298322      4.498348      5.491127
  C      -4.615922      5.084022      6.726529
  C      -8.567880      3.633314      9.231723
  C       3.447298     -2.370534      6.916893
  C       2.259944     -2.517283      5.986515
  O       1.413045     -1.644724      5.833311
  N       2.243290     -3.729703      5.329283
  C       1.323157     -4.213362      4.387926
  C       1.660043     -5.365658      3.658293
  C       0.791037     -5.877797      2.704650
  C      -0.410483     -5.230151      2.456812
  F      -1.242033     -5.757235      1.523328
  C      -0.788419     -4.090796      3.174149
  C      -2.056617     -3.338061      2.971578
  O      -2.584489     -2.757300      3.910921
  C      -2.618682     -3.241449      1.551797
  C      -3.402152     -1.961713      1.410860
  C      -4.793126     -1.947822      1.252560
  C      -5.429631     -0.711901      1.263727
  N      -4.809080      0.448801      1.460339
  C      -3.464166      0.453978      1.648292
  C      -2.733681     -0.755900      1.552571
  C       0.088287     -3.605466      4.154366
  C      -8.627140     -6.780945     12.619474
  C      -8.369551     -7.136805     11.168751
  O      -8.332794     -8.285621     10.751640
  N      -8.182591     -6.023517     10.371375
  C      -7.926163     -5.950750      8.996980
  C      -7.845976     -7.081192      8.164871
  C      -7.589829     -6.921260      6.810035
  C      -7.413173     -5.654651      6.272493
  F      -7.167054     -5.581162      4.938622
  C      -7.486600     -4.500033      7.065932
  C      -7.318493     -3.090698      6.601178
  O      -7.415624     -2.167295      7.399631
  C      -7.025846     -2.837818      5.126596
  C      -6.865499     -1.373696      4.811837
  C      -7.987164     -0.561303      4.581414
  C      -7.756908      0.768856      4.256590
  N      -6.553649      1.336001      4.202450
  C      -5.457363      0.588643      4.489303
  C      -5.608776     -0.800621      4.767565
  C      -7.746284     -4.687580      8.432193
  H     -13.501263      3.429075      8.694764
  H     -13.279467      3.307970     10.457400
  H     -13.522268      4.904593      9.697605
  H     -11.494884      2.052878      9.207184
  H      -9.888447      0.575443      8.515823
  H      -7.489910      0.073502      8.116185
  H      -5.685948      6.450176      8.828447
  H      -7.396504      6.010357      8.458206
  H      -7.994903      4.989978      6.330758
  H      -7.277913      3.987430      4.166354
  H      -3.834843      5.340096      7.439176
  H      -8.870582      4.624140      9.552620
  H       4.385089     -2.423844      6.350207
  H       3.389526     -1.404182      7.422910
  H       3.446974     -3.171172      7.666382
  H       3.038482     -4.339889      5.498107
  H       2.610145     -5.866770      3.839470
  H       1.037976     -6.775411      2.142266
  H      -1.793371     -3.280455      0.829360
  H      -3.259866     -4.116419      1.376154
  H      -5.358876     -2.869961      1.140397
  H      -6.509341     -0.640205      1.115742
  H      -1.652203     -0.766980      1.680369
  H      -0.208323     -2.727622      4.718638
  H      -8.768315     -7.699597     13.193437
  H      -7.777880     -6.223557     13.033514
  H      -9.526869     -6.159450     12.706232
  H      -8.224317     -5.122849     10.840470
  H      -7.983119     -8.071490      8.584923
  H      -7.524418     -7.784902      6.151874
  H      -7.845589     -3.269021      4.536069
  H      -6.108437     -3.381977      4.863332
  H      -8.997318     -0.965431      4.631988
  H      -8.592336      1.435461      4.022335
  H      -4.735998     -1.438008      4.897836
  H      -7.801507     -3.790134      9.048114
  N      -3.736397      4.501250      2.083209
  N      -3.734764      5.555686      1.161268
  H      -4.190576      6.388496      1.566126
  H      -2.767728      5.805589      0.904167
  H      -4.243408      5.288599      0.303683
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.049085594889
  N      -3.094875      4.158308      4.952308
  Mo     -3.728074      2.966681      3.411416
  N      -4.247470      1.285590      4.509793
  C      -3.116857      0.499136      5.004603
  C      -1.972318      1.419263      5.364133
  N      -1.613020      2.292236      4.214093
  C      -0.856688      3.480342      4.679388
  C      -1.789618      4.363465      5.510252
  C      -0.848472      1.549273      3.175099
  C      -1.494961      1.845068      1.821890
  N      -2.929347      1.681356      1.936737
  H      -1.477138      5.419189      5.424341
  H      -1.756008      4.094980      6.581966
  H      -0.527194      4.031184      3.787361
  H       0.029089      3.167898      5.255434
  H      -1.058416      1.210199      1.032993
  H      -1.297091      2.898085      1.550162
  H      -0.905793      0.473827      3.393725
  H       0.213127      1.840750      3.185057
  H      -3.384018     -0.051684      5.922292
  H      -2.813330     -0.261254      4.262301
  H      -2.308983      2.058408      6.190068
  H      -1.097963      0.839432      5.705767
  C     -13.070080      3.881745      9.443373
  C     -11.568627      4.057922      9.300596
  O     -11.015167      5.158108      9.287717
  N     -10.887305      2.860397      9.183972
  C      -9.507707      2.642808      9.022196
  C      -9.080104      1.351818      8.661233
  C      -7.728727      1.070695      8.476955
  C      -6.799105      2.082328      8.675623
  F      -5.487522      1.809749      8.450335
  C      -7.184843      3.376158      9.044604
  C      -6.155920      4.445465      9.261569
  O      -5.174826      4.274084      9.966827
  C      -6.346711      5.716712      8.420713
  C      -5.945331      5.283003      7.028753
  C      -6.926858      4.888320      6.095352
  C      -6.532991      4.313543      4.892672
  N      -5.242381      4.141765      4.591678
  C      -4.280118      4.530045      5.481422
  C      -4.594752      5.125386      6.712271
  C      -8.549825      3.650642      9.210156
  C       3.425928     -2.377049      6.949904
  C       2.235634     -2.529151      6.019601
  O       1.383520     -1.652897      5.866064
  N       2.211741     -3.744654      5.360831
  C       1.282887     -4.224376      4.420492
  C       1.617823     -5.380332      3.688457
  C       0.745849     -5.894646      2.733442
  C      -0.457766     -5.243099      2.488966
  F      -1.293568     -5.767094      1.554518
  C      -0.834126     -4.103155      3.208265
  C      -2.107193     -3.345525      3.008240
  O      -2.624676     -2.765336      3.956264
  C      -2.686513     -3.240113      1.591378
  C      -3.462441     -1.955560      1.446691
  C      -4.854071     -1.924715      1.296450
  C      -5.482013     -0.675650      1.304979
  N      -4.845837      0.484591      1.492679
  C      -3.498171      0.462309      1.667033
  C      -2.778530     -0.749823      1.576981
  C       0.045354     -3.613283      4.188968
  C      -8.543548     -6.915736     12.592615
  C      -8.301949     -7.225472     11.125746
  O      -8.264880     -8.368714     10.673559
  N      -8.129278     -6.090735     10.351136
  C      -7.889456     -5.986990      8.971578
  C      -7.814163     -7.102188      8.110932
  C      -7.574104     -6.908167      6.753552
  C      -7.409482     -5.624905      6.244849
  F      -7.178578     -5.514008      4.909095
  C      -7.478760     -4.487395      7.066507
  C      -7.320688     -3.060761      6.629913
  O      -7.413582     -2.157801      7.455960
  C      -7.044067     -2.766782      5.156916
  C      -6.886632     -1.300959      4.846623
  C      -8.001374     -0.477902      4.625870
  C      -7.764478      0.857409      4.289650
  N      -6.552021      1.415524      4.218809
  C      -5.472185      0.649316      4.502323
  C      -5.619478     -0.731758      4.788222
  C      -7.721735     -4.708175      8.433290
  H     -13.486481      3.369751      8.561876
  H     -13.306253      3.279965     10.334464
  H     -13.537156      4.867429      9.540136
  H     -11.460505      2.021058      9.146922
  H      -9.814976      0.555246      8.513098
  H      -7.393643      0.077574      8.175068
  H      -5.688662      6.503168      8.811573
  H      -7.395024      6.043528      8.425477
  H      -7.986847      5.009942      6.320327
  H      -7.262708      3.979690      4.154503
  H      -3.811248      5.388819      7.425110
  H      -8.875910      4.646695      9.503188
  H       4.369047     -2.431104      6.383994
  H       3.364582     -1.406308      7.452751
  H       3.432070     -3.176964      7.706115
  H       3.006727     -4.356724      5.528331
  H       2.572179     -5.883181      3.868653
  H       0.992788     -6.795640      2.168959
  H      -1.865141     -3.288896      0.860437
  H      -3.332043     -4.117075      1.421612
  H      -5.432862     -2.844372      1.190759
  H      -6.563654     -0.598195      1.158185
  H      -1.692917     -0.767505      1.700029
  H      -0.249573     -2.730949      4.753772
  H      -8.672475     -7.856156     13.138499
  H      -7.691041     -6.364013     13.018300
  H      -9.447775     -6.299508     12.714885
  H      -8.169540     -5.201812     10.844118
  H      -7.942538     -8.104949      8.512818
  H      -7.512272     -7.758568      6.071815
  H      -7.869643     -3.197160      4.568038
  H      -6.129130     -3.311422      4.873947
  H      -9.019342     -0.872873      4.690718
  H      -8.602735      1.527258      4.062430
  H      -4.743812     -1.372310      4.912833
  H      -7.773581     -3.822344      9.072677
  N      -3.745723      4.398348      2.137418
  N      -3.767764      5.427066      1.183180
  H      -4.225589      6.281915      1.559759
  H      -2.805203      5.691882      0.894155
  H      -4.287022      5.145350      0.326645
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.055743085523
  N      -3.082303      4.190207      4.963118
  Mo     -3.721233      2.991080      3.430175
  N      -4.236855      1.335188      4.537360
  C      -3.116213      0.528636      5.037734
  C      -1.961473      1.434117      5.390514
  N      -1.606738      2.302049      4.229564
  C      -0.845988      3.497134      4.680353
  C      -1.771267      4.386290      5.511947
  C      -0.851736      1.548584      3.184555
  C      -1.501780      1.848548      1.835380
  N      -2.937318      1.701751      1.962337
  H      -1.451055      5.440185      5.424242
  H      -1.733991      4.120887      6.584791
  H      -0.518146      4.035293      3.779445
  H       0.044134      3.183841      5.249456
  H      -1.078744      1.207709      1.043244
  H      -1.289715      2.898351      1.557832
  H      -0.917581      0.475491      3.412479
  H       0.212544      1.832568      3.199213
  H      -3.394393     -0.016615      5.954876
  H      -2.829805     -0.238868      4.296056
  H      -2.279022      2.085278      6.214689
  H      -1.085050      0.852610      5.724316
  C     -13.035971      3.759482      9.178992
  C     -11.533959      3.965517      9.105387
  O     -11.005845      5.080200      9.109776
  N     -10.817698      2.786258      9.032334
  C      -9.425915      2.605988      8.936334
  C      -8.950156      1.323449      8.604159
  C      -7.584890      1.073274      8.485649
  C      -6.690685      2.109467      8.722357
  F      -5.364929      1.868538      8.560375
  C      -7.125626      3.396660      9.059531
  C      -6.135407      4.498134      9.293546
  O      -5.166756      4.362580     10.023895
  C      -6.334912      5.758331      8.433475
  C      -5.929830      5.325668      7.043017
  C      -6.913852      4.916787      6.119213
  C      -6.525271      4.326495      4.921583
  N      -5.233085      4.166877      4.618104
  C      -4.267732      4.570897      5.497102
  C      -4.577220      5.174835      6.724842
  C      -8.503819      3.640798      9.157226
  C       3.389273     -2.422121      6.954870
  C       2.196147     -2.566477      6.028235
  O       1.343807     -1.686674      5.886557
  N       2.162434     -3.775790      5.359013
  C       1.224714     -4.240528      4.419145
  C       1.554708     -5.389959      3.673217
  C       0.678651     -5.894700      2.716167
  C      -0.525676     -5.237849      2.486672
  F      -1.367784     -5.747273      1.548771
  C      -0.897953     -4.107378      3.221149
  C      -2.174805     -3.347116      3.036125
  O      -2.681083     -2.775471      3.995336
  C      -2.768714     -3.224371      1.626568
  C      -3.529447     -1.931723      1.487782
  C      -4.920367     -1.878181      1.349006
  C      -5.532627     -0.618870      1.362248
  N      -4.878996      0.534794      1.541654
  C      -3.529958      0.485407      1.698753
  C      -2.826323     -0.732780      1.611264
  C      -0.013187     -3.624213      4.201419
  C      -8.479162     -6.986090     12.582270
  C      -8.249528     -7.265190     11.108184
  O      -8.213105     -8.402026     10.635511
  N      -8.086861     -6.119059     10.349820
  C      -7.858314     -5.994923      8.969079
  C      -7.784845     -7.097947      8.091157
  C      -7.555242     -6.881133      6.734581
  C      -7.399970     -5.588505      6.246253
  F      -7.178444     -5.452659      4.910693
  C      -7.468378     -4.463969      7.085616
  C      -7.318487     -3.027208      6.671001
  O      -7.410683     -2.140513      7.515477
  C      -7.050809     -2.703274      5.203711
  C      -6.896075     -1.236966      4.907022
  C      -8.004609     -0.408243      4.691459
  C      -7.765502      0.927073      4.348933
  N      -6.549496      1.479130      4.266046
  C      -5.480604      0.703942      4.548242
  C      -5.623316     -0.670950      4.840445
  C      -7.700195     -4.706846      8.450386
  H     -13.402860      3.230452      8.284628
  H     -13.305515      3.159503     10.062817
  H     -13.525109      4.737388      9.244299
  H     -11.367841      1.932471      8.977911
  H      -9.659182      0.509390      8.424010
  H      -7.213907      0.086686      8.200469
  H      -5.692872      6.556348      8.828319
  H      -7.388568      6.071061      8.430769
  H      -7.973879      5.031706      6.350660
  H      -7.250218      3.970989      4.189666
  H      -3.792237      5.445051      7.434047
  H      -8.869582      4.632441      9.417267
  H       4.332862     -2.473698      6.387925
  H       3.328246     -1.454099      7.463681
  H       3.400858     -3.227180      7.706698
  H       2.955930     -4.392219      5.517561
  H       2.510804     -5.894428      3.843158
  H       0.922898     -6.790097      2.140924
  H      -1.953814     -3.283809      0.888022
  H      -3.420843     -4.097637      1.457782
  H      -5.514686     -2.789150      1.247318
  H      -6.614762     -0.531472      1.221769
  H      -1.740422     -0.763151      1.729699
  H      -0.302328     -2.745661      4.775174
  H      -8.599728     -7.939368     13.108003
  H      -7.626044     -6.438908     13.014610
  H      -9.383964     -6.374517     12.728261
  H      -8.126562     -5.238761     10.858053
  H      -7.906296     -8.106609      8.480810
  H      -7.494627     -7.720819      6.038818
  H      -7.876865     -3.133187      4.613284
  H      -6.139842     -3.247818      4.905234
  H      -9.025350     -0.795372      4.764530
  H      -8.605900      1.596021      4.126934
  H      -4.748820     -1.312902      4.960197
  H      -7.751045     -3.830975      9.104388
  N      -3.787475      4.311546      2.202747
  N      -3.856077      5.295120      1.209412
  H      -4.323846      6.160743      1.552577
  H      -2.909409      5.577855      0.880299
  H      -4.387350      4.976467      0.370973
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.058976367750
  N      -3.089444      4.233868      5.002024
  Mo     -3.733714      3.028040      3.474233
  N      -4.239630      1.371060      4.591232
  C      -3.120001      0.561847      5.087697
  C      -1.959118      1.463489      5.433594
  N      -1.614396      2.330054      4.270281
  C      -0.855791      3.530616      4.709067
  C      -1.775498      4.420998      5.546790
  C      -0.865310      1.572964      3.224028
  C      -1.517624      1.869694      1.875104
  N      -2.953409      1.733966      2.005337
  H      -1.449005      5.473254      5.464685
  H      -1.735679      4.151276      6.618301
  H      -0.535527      4.062889      3.802385
  H       0.040717      3.222514      5.270766
  H      -1.101980      1.222797      1.084193
  H      -1.295493      2.915209      1.591510
  H      -0.935017      0.501650      3.456074
  H       0.199591      1.853353      3.241634
  H      -3.398182      0.016589      6.004422
  H      -2.839983     -0.206058      4.344098
  H      -2.262775      2.115372      6.261853
  H      -1.078886      0.880459      5.753564
  C     -12.915213      3.480164      8.762990
  C     -11.423084      3.749135      8.797733
  O     -10.945869      4.883604      8.843345
  N     -10.654115      2.603169      8.774471
  C      -9.253413      2.485117      8.777455
  C      -8.699244      1.228444      8.472586
  C      -7.320781      1.038503      8.453518
  C      -6.493435      2.111496      8.762259
  F      -5.150223      1.931076      8.697133
  C      -7.008038      3.377076      9.069146
  C      -6.086565      4.526902      9.348788
  O      -5.137486      4.433978     10.109162
  C      -6.320812      5.784810      8.494225
  C      -5.922338      5.363576      7.100049
  C      -6.911742      4.942241      6.189693
  C      -6.531176      4.341533      4.996628
  N      -5.242112      4.193878      4.680748
  C      -4.270566      4.617307      5.541135
  C      -4.572012      5.225088      6.769271
  C      -8.398165      3.558730      9.064988
  C       3.321524     -2.505944      6.948786
  C       2.126677     -2.626291      6.023035
  O       1.275983     -1.743815      5.906433
  N       2.088489     -3.818409      5.326724
  C       1.147972     -4.257980      4.379212
  C       1.476734     -5.385623      3.601986
  C       0.598682     -5.866016      2.635928
  C      -0.607483     -5.206303      2.430550
  F      -1.451735     -5.689854      1.481376
  C      -0.979846     -4.098987      3.198013
  C      -2.260714     -3.340698      3.039801
  O      -2.763351     -2.793147      4.014193
  C      -2.864292     -3.190961      1.638658
  C      -3.604625     -1.885769      1.520940
  C      -4.995809     -1.808911      1.401349
  C      -5.587736     -0.542346      1.432084
  N      -4.914252      0.599258      1.605003
  C      -3.563693      0.529385      1.739139
  C      -2.880748     -0.700008      1.643897
  C      -0.090980     -3.638309      4.184218
  C      -8.477051     -6.947892     12.631032
  C      -8.250336     -7.224686     11.157353
  O      -8.214304     -8.359386     10.684481
  N      -8.089876     -6.078773     10.400761
  C      -7.862530     -5.953324      9.021095
  C      -7.786075     -7.054970      8.143833
  C      -7.556576     -6.837390      6.788379
  C      -7.404512     -5.545084      6.300863
  F      -7.182197     -5.407796      4.965838
  C      -7.476518     -4.421662      7.139828
  C      -7.328492     -2.985813      6.725940
  O      -7.425227     -2.097504      7.568962
  C      -7.055136     -2.661280      5.261583
  C      -6.898345     -1.194935      4.979927
  C      -8.004861     -0.367460      4.755218
  C      -7.765490      0.964655      4.412882
  N      -6.550240      1.514590      4.332286
  C      -5.482111      0.741637      4.620905
  C      -5.625596     -0.631535      4.918103
  C      -7.707892     -4.665081      8.503672
  H     -13.194770      2.940287      7.845063
  H     -13.222319      2.865714      9.623075
  H     -13.447679      4.436032      8.794387
  H     -11.161129      1.726690      8.680925
  H      -9.356126      0.388027      8.232607
  H      -6.889536      0.071906      8.183503
  H      -5.696406      6.596043      8.888461
  H      -7.380268      6.074927      8.503029
  H      -7.969126      5.046757      6.433129
  H      -7.258264      3.965857      4.278423
  H      -3.783458      5.501055      7.470647
  H      -8.826488      4.532615      9.290234
  H       4.263037     -2.546050      6.379410
  H       3.263025     -1.550712      7.480001
  H       3.334493     -3.327972      7.680520
  H       2.881034     -4.439738      5.468446
  H       2.434347     -5.890640      3.753125
  H       0.842292     -6.744064      2.036344
  H      -2.057750     -3.256929      0.892436
  H      -3.528913     -4.052807      1.463561
  H      -5.605760     -2.708386      1.301386
  H      -6.670455     -0.438941      1.310250
  H      -1.795801     -0.748656      1.754647
  H      -0.377210     -2.775275      4.780629
  H      -8.595863     -7.901584     13.154872
  H      -7.624639     -6.400886     13.062487
  H      -9.380723     -6.337134     12.779973
  H      -8.130724     -5.199314     10.909735
  H      -7.904996     -8.062926      8.533644
  H      -7.493548     -7.676009      6.093258
  H      -7.876627     -3.090362      4.664953
  H      -6.146659     -3.208062      4.961497
  H      -9.024693     -0.753058      4.823206
  H      -8.605137      1.631843      4.186575
  H      -4.753926     -1.274313      5.042237
  H      -7.760979     -3.790505      9.157441
  N      -3.852260      4.329576      2.223160
  N      -3.961986      5.272099      1.196334
  H      -4.446352      6.135053      1.514690
  H      -3.030316      5.566376      0.842390
  H      -4.496556      4.909477      0.380964
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.062380467839
  N      -3.096899      4.273060      5.044146
  Mo     -3.740342      3.073000      3.508353
  N      -4.252448      1.404896      4.619311
  C      -3.140281      0.586978      5.115840
  C      -1.972455      1.478223      5.472400
  N      -1.624944      2.349769      4.316052
  C      -0.868335      3.551528      4.753371
  C      -1.782515      4.442715      5.593115
  C      -0.874761      1.594912      3.269371
  C      -1.512171      1.903386      1.915823
  N      -2.947692      1.781894      2.035222
  H      -1.443377      5.491720      5.525128
  H      -1.747954      4.162750      6.662028
  H      -0.546435      4.079600      3.845297
  H       0.029760      3.243853      5.313231
  H      -1.098439      1.254372      1.125881
  H      -1.271651      2.945067      1.635508
  H      -0.956595      0.523841      3.495163
  H       0.191640      1.866247      3.306402
  H      -3.429842      0.034853      6.024130
  H      -2.861276     -0.175370      4.365576
  H      -2.265668      2.125870      6.307090
  H      -1.092503      0.889191      5.780805
  C     -12.755078      3.164692      8.417400
  C     -11.282364      3.497035      8.545008
  O     -10.861355      4.649667      8.620589
  N     -10.464209      2.387761      8.567014
  C      -9.063106      2.333699      8.656310
  C      -8.434708      1.108874      8.373276
  C      -7.053406      0.981238      8.441032
  C      -6.297066      2.086591      8.812349
  F      -4.945799      1.966261      8.831061
  C      -6.886141      3.325573      9.093438
  C      -6.036476      4.519640      9.409898
  O      -5.107254      4.471565     10.196934
  C      -6.313158      5.775511      8.563739
  C      -5.919796      5.383658      7.160575
  C      -6.911191      4.967730      6.252087
  C      -6.534448      4.371694      5.056999
  N      -5.247343      4.228735      4.736307
  C      -4.274158      4.656277      5.588023
  C      -4.571623      5.258392      6.820542
  C      -8.279467      3.441279      9.004039
  C       3.249685     -2.572352      6.951695
  C       2.058029     -2.669639      6.021478
  O       1.218628     -1.778527      5.912958
  N       2.010972     -3.850951      5.310698
  C       1.071084     -4.266687      4.353815
  C       1.396139     -5.380363      3.557414
  C       0.519086     -5.838983      2.581920
  C      -0.682789     -5.170184      2.387245
  F      -1.527660     -5.633073      1.428707
  C      -1.052123     -4.076383      3.174240
  C      -2.331096     -3.313669      3.028585
  O      -2.834022     -2.781947      4.010452
  C      -2.931763     -3.137531      1.631486
  C      -3.649521     -1.819960      1.528972
  C      -5.039602     -1.719618      1.414821
  C      -5.611720     -0.447164      1.458518
  N      -4.921655      0.681749      1.636043
  C      -3.571478      0.591585      1.763011
  C      -2.907086     -0.648103      1.660581
  C      -0.163252     -3.637560      4.168993
  C      -8.503117     -6.839537     12.688367
  C      -8.277354     -7.128926     11.218420
  O      -8.245175     -8.265756     10.756838
  N      -8.113412     -5.991009     10.453166
  C      -7.884471     -5.877863      9.074123
  C      -7.807166     -6.986406      8.208298
  C      -7.575557     -6.782046      6.852349
  C      -7.422167     -5.495621      6.353457
  F      -7.198398     -5.370021      5.017733
  C      -7.495030     -4.365204      7.181045
  C      -7.345071     -2.936217      6.753094
  O      -7.445975     -2.036865      7.584014
  C      -7.065657     -2.625636      5.289264
  C      -6.908682     -1.161164      5.009109
  C      -8.013822     -0.337581      4.770018
  C      -7.775180      0.990308      4.425657
  N      -6.561458      1.540225      4.350939
  C      -5.492066      0.774216      4.651727
  C      -5.637199     -0.598223      4.954712
  C      -7.728647     -4.594865      8.545980
  H     -12.955088      2.616790      7.484853
  H     -13.088984      2.534793      9.254521
  H     -13.327690      4.096592      8.416826
  H     -10.924353      1.489969      8.441352
  H      -9.033602      0.244415      8.079011
  H      -6.571910      0.036744      8.183351
  H      -5.712033      6.598214      8.967396
  H      -7.378708      6.039596      8.587563
  H      -7.966304      5.064233      6.502757
  H      -7.259820      3.988656      4.342998
  H      -3.782018      5.530853      7.520340
  H      -8.767026      4.391311      9.202133
  H       4.192468     -2.616006      6.386961
  H       3.198325     -1.623535      7.493272
  H       3.252851     -3.402240      7.672855
  H       2.796728     -4.481649      5.447352
  H       2.350499     -5.890748      3.700849
  H       0.759530     -6.706531      1.968348
  H      -2.128816     -3.211281      0.883538
  H      -3.607813     -3.987338      1.444751
  H      -5.664017     -2.606781      1.308363
  H      -6.693243     -0.329057      1.344867
  H      -1.824226     -0.713682      1.773165
  H      -0.444606     -2.784957      4.780358
  H      -8.624914     -7.788168     13.218858
  H      -7.650640     -6.291791     13.115769
  H      -9.403251     -6.224583     12.832872
  H      -8.153317     -5.107515     10.954546
  H      -7.927493     -7.989173      8.608150
  H      -7.512283     -7.626425      6.166252
  H      -7.880550     -3.061927      4.689667
  H      -6.160042     -3.177629      4.992214
  H      -9.032660     -0.722623      4.831910
  H      -8.614981      1.653516      4.191573
  H      -4.769945     -1.240492      5.092526
  H      -7.782594     -3.715338      9.190886
  N      -3.937529      4.350746      2.236575
  N      -4.106856      5.216135      1.154939
  H      -4.615693      6.075912      1.430258
  H      -3.197807      5.521832      0.762408
  H      -4.644835      4.781811      0.381126
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.065529758861
  N      -3.104049      4.306621      5.061302
  Mo     -3.741637      3.107142      3.520796
  N      -4.261677      1.429052      4.623782
  C      -3.155793      0.610247      5.131422
  C      -1.986716      1.497400      5.501859
  N      -1.630514      2.368827      4.350549
  C      -0.878344      3.573668      4.784838
  C      -1.791617      4.466676      5.617598
  C      -0.871155      1.613661      3.311577
  C      -1.486712      1.929285      1.949906
  N      -2.922944      1.818548      2.049136
  H      -1.443949      5.513277      5.559450
  H      -1.765975      4.181645      6.685428
  H      -0.552381      4.095379      3.874739
  H       0.019359      3.270707      5.348584
  H      -1.068011      1.277402      1.164987
  H      -1.229541      2.967106      1.672389
  H      -0.963649      0.543000      3.533172
  H       0.195824      1.878039      3.371464
  H      -3.460157      0.057546      6.033979
  H      -2.869015     -0.150193      4.381973
  H      -2.278749      2.143905      6.337717
  H      -1.108487      0.905990      5.809998
  C     -12.644927      3.000464      8.252473
  C     -11.185137      3.365084      8.424497
  O     -10.793125      4.527027      8.498015
  N     -10.345819      2.274712      8.488137
  C      -8.947715      2.251026      8.623945
  C      -8.285969      1.039948      8.364787
  C      -6.907161      0.942091      8.477564
  C      -6.184834      2.062041      8.867929
  F      -4.832141      1.966712      8.926625
  C      -6.807190      3.288906      9.125980
  C      -5.994112      4.503154      9.451574
  O      -5.074459      4.482573     10.250397
  C      -6.299522      5.756808      8.611858
  C      -5.920568      5.392755      7.197919
  C      -6.913980      4.982443      6.290110
  C      -6.539364      4.392047      5.091115
  N      -5.252974      4.253293      4.765544
  C      -4.279265      4.685303      5.610604
  C      -4.575382      5.280769      6.846932
  C      -8.198970      3.374138      8.992026
  C       3.182365     -2.623236      6.986149
  C       1.999918     -2.703123      6.043765
  O       1.169300     -1.805368      5.935500
  N       1.950728     -3.877271      5.322770
  C       1.017936     -4.275059      4.352382
  C       1.345700     -5.377897      3.543268
  C       0.475947     -5.819444      2.554430
  C      -0.721317     -5.143296      2.359858
  F      -1.559799     -5.589308      1.387810
  C      -1.093517     -4.059814      3.159147
  C      -2.369237     -3.292780      3.013412
  O      -2.881074     -2.775045      3.997539
  C      -2.957471     -3.096645      1.615221
  C      -3.657848     -1.769983      1.520350
  C      -5.046538     -1.652837      1.402941
  C      -5.604762     -0.376379      1.454649
  N      -4.903671      0.743496      1.638992
  C      -3.554213      0.639290      1.768861
  C      -2.903033     -0.608469      1.663134
  C      -0.211789     -3.638616      4.166964
  C      -8.504878     -6.769669     12.710134
  C      -8.282566     -7.067805     11.242094
  O      -8.252445     -8.206414     10.788400
  N      -8.119226     -5.934876     10.470243
  C      -7.892399     -5.829838      9.091016
  C      -7.814520     -6.943256      8.232956
  C      -7.584835     -6.748162      6.875947
  C      -7.433832     -5.465626      6.368499
  F      -7.212048     -5.348170      5.031763
  C      -7.507365     -4.330082      7.188252
  C      -7.359617     -2.906194      6.749682
  O      -7.460686     -2.001013      7.572495
  C      -7.076561     -2.604543      5.286064
  C      -6.919560     -1.141152      4.997853
  C      -8.022696     -0.321168      4.739615
  C      -7.782160      1.004664      4.393936
  N      -6.569138      1.556293      4.331366
  C      -5.499780      0.796829      4.648806
  C      -5.649027     -0.576612      4.954960
  C      -7.739081     -4.550180      8.554727
  H     -12.803025      2.435574      7.322789
  H     -12.994816      2.375193      9.085718
  H     -13.235174      3.920155      8.219507
  H     -10.782343      1.365991      8.358179
  H      -8.852429      0.162361      8.050577
  H      -6.409845      0.004598      8.234032
  H      -5.706979      6.582012      9.022133
  H      -7.367254      6.009035      8.655523
  H      -7.967521      5.070179      6.547709
  H      -7.263299      4.002290      4.379900
  H      -3.784474      5.552260      7.544786
  H      -8.712929      4.313437      9.168852
  H       4.130408     -2.670229      6.431856
  H       3.132692     -1.678977      7.534867
  H       3.172754     -3.458724      7.699865
  H       2.730093     -4.515237      5.461402
  H       2.296798     -5.892566      3.687439
  H       0.718275     -6.678718      1.931306
  H      -2.152454     -3.175669      0.870702
  H      -3.641100     -3.937006      1.414928
  H      -5.680946     -2.530995      1.288279
  H      -6.684947     -0.248208      1.343822
  H      -1.822308     -0.685838      1.782147
  H      -0.493621     -2.794061      4.788153
  H      -8.626424     -7.714950     13.245668
  H      -7.652095     -6.220155     13.133030
  H      -9.403085     -6.152767     12.853631
  H      -8.158693     -5.048638     10.966503
  H      -7.933308     -7.942538      8.640571
  H      -7.521464     -7.596803      6.196201
  H      -7.886433     -3.048424      4.685631
  H      -6.171953     -3.159821      4.992819
  H      -9.041487     -0.706853      4.788899
  H      -8.620850      1.663961      4.146906
  H      -4.786297     -1.219553      5.107984
  H      -7.793657     -3.667123      9.193571
  N      -4.026250      4.348446      2.231853
  N      -4.252222      5.098900      1.079448
  H      -4.793575      5.955202      1.288452
  H      -3.365478      5.408493      0.645551
  H      -4.783310      4.571624      0.362299
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.068948518142
  N      -3.115129      4.330991      5.084687
  Mo     -3.753416      3.135394      3.541403
  N      -4.279895      1.447946      4.630908
  C      -3.177654      0.628340      5.144478
  C      -2.009561      1.512353      5.530648
  N      -1.643115      2.386056      4.386388
  C      -0.891876      3.590736      4.820138
  C      -1.803941      4.484173      5.646802
  C      -0.874701      1.632545      3.353261
  C      -1.470975      1.957956      1.985932
  N      -2.908164      1.854592      2.067799
  H      -1.450819      5.529267      5.597364
  H      -1.786880      4.193928      6.713546
  H      -0.562899      4.109315      3.909149
  H       0.005413      3.291055      5.387105
  H      -1.046970      1.305566      1.204142
  H      -1.201621      2.993651      1.713556
  H      -0.975951      0.561131      3.567313
  H       0.192763      1.890444      3.430973
  H      -3.493062      0.072934      6.041237
  H      -2.882147     -0.128058      4.394293
  H      -2.304013      2.155050      6.368879
  H      -1.134796      0.916737      5.840718
  C     -12.533607      2.913238      8.064802
  C     -11.084016      3.290125      8.290473
  O     -10.705257      4.455976      8.377734
  N     -10.238733      2.206949      8.384161
  C      -8.846051      2.195138      8.570016
  C      -8.163554      0.994162      8.321174
  C      -6.788464      0.910675      8.479619
  C      -6.089275      2.033050      8.902594
  F      -4.737519      1.948685      9.000973
  C      -6.733343      3.250345      9.152619
  C      -5.950666      4.474833      9.505326
  O      -5.036295      4.465456     10.311042
  C      -6.276654      5.731766      8.678588
  C      -5.919040      5.392001      7.254398
  C      -6.918748      4.990155      6.350372
  C      -6.550396      4.408810      5.143950
  N      -5.265650      4.272020      4.808474
  C      -4.287230      4.703714      5.645779
  C      -4.577404      5.288717      6.888080
  C      -8.121647      3.320424      8.974491
  C       3.125293     -2.652878      7.013281
  C       1.948932     -2.721394      6.062184
  O       1.124410     -1.817943      5.952326
  N       1.898569     -3.891719      5.334462
  C       0.971400     -4.277279      4.353550
  C       1.301732     -5.372355      3.534888
  C       0.437276     -5.801238      2.535652
  C      -0.756778     -5.119391      2.340343
  F      -1.590048     -5.553171      1.358051
  C      -1.131462     -4.043119      3.148491
  C      -2.404397     -3.272001      3.002196
  O      -2.922842     -2.764351      3.988108
  C      -2.982144     -3.058318      1.602508
  C      -3.669339     -1.724003      1.515608
  C      -5.057442     -1.594410      1.396823
  C      -5.605352     -0.314244      1.456833
  N      -4.894804      0.798851      1.647039
  C      -3.545417      0.683885      1.779469
  C      -2.905016     -0.570480      1.668065
  C      -0.255574     -3.635691      4.166984
  C      -8.476371     -6.725355     12.731653
  C      -8.263310     -7.029163     11.263173
  O      -8.236130     -8.169618     10.813762
  N      -8.104708     -5.898490     10.486106
  C      -7.886298     -5.797957      9.105179
  C      -7.811547     -6.914607      8.250913
  C      -7.590063     -6.725030      6.891697
  C      -7.443952     -5.444356      6.378213
  F      -7.230267     -5.332007      5.039661
  C      -7.514473     -4.305314      7.193940
  C      -7.370939     -2.883936      6.748391
  O      -7.470794     -1.975538      7.567218
  C      -7.093573     -2.586267      5.282817
  C      -6.939184     -1.123098      4.987152
  C      -8.041612     -0.305049      4.717946
  C      -7.798945      1.021369      4.372630
  N      -6.585957      1.574580      4.318781
  C      -5.517158      0.817478      4.645385
  C      -5.669976     -0.556808      4.951181
  C      -7.738159     -4.519957      8.562866
  H     -12.652644      2.345820      7.130849
  H     -12.909573      2.285480      8.884812
  H     -13.129666      3.828115      8.008985
  H     -10.661670      1.294611      8.236104
  H      -8.704170      0.112376      7.976614
  H      -6.283412     -0.023288      8.240269
  H      -5.683794      6.555551      9.092185
  H      -7.344986      5.977806      8.745953
  H      -7.970609      5.071249      6.617861
  H      -7.277241      4.017988      4.435755
  H      -3.781702      5.557788      7.581806
  H      -8.651658      4.252427      9.142409
  H       4.077243     -2.703235      6.465919
  H       3.077350     -1.710851      7.566068
  H       3.106317     -3.491566      7.723219
  H       2.673406     -4.534772      5.475027
  H       2.250837     -5.890576      3.680111
  H       0.681314     -6.654723      1.905166
  H      -2.175398     -3.139836      0.860108
  H      -3.673172     -3.890043      1.391201
  H      -5.699507     -2.466139      1.275577
  H      -6.685064     -0.177801      1.350495
  H      -1.825347     -0.656826      1.790761
  H      -0.538740     -2.797248      4.795944
  H      -8.594792     -7.668687     13.271397
  H      -7.621080     -6.174232     13.147510
  H      -9.373314     -6.107378     12.878928
  H      -8.141889     -5.010569     10.979633
  H      -7.926630     -7.912219      8.663952
  H      -7.529450     -7.576613      6.215252
  H      -7.902649     -3.035079      4.684816
  H      -6.188920     -3.141533      4.988792
  H      -9.060580     -0.691734      4.757751
  H      -8.636612      1.679061      4.117792
  H      -4.809942     -1.201380      5.113250
  H      -7.790475     -3.634535      9.198680
  N      -4.122831      4.338202      2.244208
  N      -4.386655      4.941872      1.015858
  H      -4.961199      5.792981      1.137658
  H      -3.515617      5.240721      0.544512
  H      -4.900430      4.314168      0.370016
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.073023216048
  N      -3.124258      4.345416      5.075010
  Mo     -3.766301      3.150280      3.535623
  N      -4.298505      1.459147      4.614289
  C      -3.195073      0.643436      5.132921
  C      -2.030351      1.528512      5.531723
  N      -1.652319      2.402922      4.393010
  C      -0.901061      3.607782      4.823785
  C      -1.814133      4.501050      5.641498
  C      -0.872023      1.650890      3.368094
  C      -1.451613      1.979809      1.995935
  N      -2.889642      1.876492      2.063779
  H      -1.461838      5.546512      5.595796
  H      -1.804961      4.209258      6.708218
  H      -0.571248      4.123669      3.910966
  H      -0.003728      3.314671      5.395046
  H      -1.019626      1.326037      1.219347
  H      -1.177891      3.014538      1.725037
  H      -0.976453      0.578108      3.576122
  H       0.195280      1.906598      3.457429
  H      -3.516811      0.087944      6.027211
  H      -2.888568     -0.110642      4.384937
  H      -2.331761      2.167364      6.371205
  H      -1.160241      0.928752      5.847986
  C     -12.469776      2.935954      8.052595
  C     -11.017778      3.303162      8.287807
  O     -10.628721      4.468405      8.368916
  N     -10.182848      2.212502      8.396552
  C      -8.791031      2.189579      8.593642
  C      -8.114595      0.984283      8.348303
  C      -6.739028      0.894146      8.515643
  C      -6.032775      2.010084      8.940787
  F      -4.681348      1.914447      9.043087
  C      -6.671481      3.230210      9.188771
  C      -5.891869      4.453758      9.541270
  O      -4.970995      4.449942     10.341774
  C      -6.236009      5.710599      8.722266
  C      -5.911009      5.386529      7.287481
  C      -6.920521      4.991719      6.390862
  C      -6.561381      4.417368      5.175751
  N      -5.279012      4.280323      4.824966
  C      -4.292643      4.712042      5.652206
  C      -4.574315      5.288402      6.899699
  C      -8.060180      3.307887      9.004413
  C       3.083309     -2.631785      7.067632
  C       1.915364     -2.702030      6.104469
  O       1.092332     -1.796198      5.982220
  N       1.870722     -3.876497      5.379936
  C       0.953048     -4.263489      4.389058
  C       1.291269     -5.358697      3.572229
  C       0.435002     -5.787179      2.564130
  C      -0.757819     -5.104811      2.357670
  F      -1.581987     -5.538922      1.367278
  C      -1.140076     -4.028085      3.163115
  C      -2.411573     -3.256629      3.005752
  O      -2.940124     -2.750619      3.987967
  C      -2.977408     -3.040401      1.600435
  C      -3.658767     -1.701911      1.510123
  C      -5.047365     -1.569153      1.387321
  C      -5.592217     -0.286390      1.445889
  N      -4.877181      0.825488      1.635715
  C      -3.527074      0.708033      1.773850
  C      -2.891272     -0.550708      1.664526
  C      -0.273387     -3.622166      4.190941
  C      -8.459728     -6.740728     12.706525
  C      -8.253254     -7.040491     11.234945
  O      -8.226788     -8.181046     10.780860
  N      -8.099610     -5.905378     10.460089
  C      -7.888029     -5.799288      9.077585
  C      -7.814703     -6.913832      8.218379
  C      -7.600271     -6.719901      6.857740
  C      -7.459547     -5.436552      6.347146
  F      -7.252948     -5.320231      5.007622
  C      -7.528666     -4.299174      7.167453
  C      -7.390535     -2.875838      6.725142
  O      -7.489406     -1.971807      7.547791
  C      -7.118459     -2.572116      5.258132
  C      -6.965555     -1.107652      4.952911
  C      -8.066999     -0.289160      4.674222
  C      -7.818619      1.040025      4.328450
  N      -6.603896      1.593811      4.282294
  C      -5.537145      0.835371      4.616848
  C      -5.696618     -0.539911      4.922123
  C      -7.745383     -4.518674      8.537766
  H     -12.584719      2.360821      7.121983
  H     -12.858167      2.317868      8.875301
  H     -13.058617      3.855354      7.983658
  H     -10.611606      1.302524      8.249689
  H      -8.651483      0.102242      7.998395
  H      -6.246802     -0.047690      8.277338
  H      -5.632384      6.532344      9.127125
  H      -7.302952      5.956241      8.819854
  H      -7.970811      5.068160      6.670337
  H      -7.295578      4.026943      4.472997
  H      -3.770633      5.557088      7.586182
  H      -8.584823      4.243998      9.171985
  H       4.041113     -2.686209      6.529253
  H       3.032319     -1.686976      7.616641
  H       3.055669     -3.468028      7.781553
  H       2.643306     -4.520301      5.530341
  H       2.240009     -5.877217      3.726249
  H       0.684697     -6.641095      1.934755
  H      -2.167038     -3.125084      0.861584
  H      -3.673490     -3.867533      1.385209
  H      -5.692023     -2.439948      1.265372
  H      -6.672171     -0.146666      1.341647
  H      -1.811453     -0.639290      1.791840
  H      -0.562812     -2.783961      4.818874
  H      -8.574766     -7.685973     13.244944
  H      -7.602203     -6.189559     13.119950
  H      -9.357314     -6.123648     12.859870
  H      -8.135976     -5.019043     10.957111
  H      -7.925667     -7.913690      8.629298
  H      -7.541100     -7.570179      6.178010
  H      -7.928618     -3.021473      4.661316
  H      -6.211071     -3.124178      4.963871
  H      -9.087480     -0.676022      4.705581
  H      -8.653694      1.699049      4.066297
  H      -4.838448     -1.187841      5.091673
  H      -7.796788     -3.634756      9.177235
  N      -4.220422      4.311002      2.234971
  N      -4.497634      4.728121      0.931126
  H      -5.105413      5.566393      0.940291
  H      -3.632940      5.002085      0.430354
  H      -4.982538      3.994284      0.378011
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.077461309203
  N      -3.139187      4.357282      5.065201
  Mo     -3.781443      3.158532      3.534236
  N      -4.314967      1.468416      4.602576
  C      -3.208008      0.661676      5.128911
  C      -2.050974      1.552267      5.538472
  N      -1.660728      2.425701      4.403323
  C      -0.910674      3.631951      4.831027
  C      -1.831208      4.523192      5.638602
  C      -0.867328      1.673704      3.388113
  C      -1.432148      2.003509      2.011623
  N      -2.871788      1.897586      2.066522
  H      -1.486281      5.571094      5.594317
  H      -1.831252      4.231825      6.705772
  H      -0.581067      4.146289      3.916497
  H      -0.013499      3.347931      5.407608
  H      -0.991017      1.349240      1.240162
  H      -1.158783      3.038704      1.741925
  H      -0.971820      0.599103      3.591666
  H       0.199638      1.929446      3.483941
  H      -3.532940      0.107124      6.022795
  H      -2.888377     -0.091689      4.385928
  H      -2.364088      2.187793      6.377059
  H      -1.186251      0.949391      5.865043
  C     -12.434545      2.980080      8.081720
  C     -10.977470      3.334843      8.315573
  O     -10.574095      4.498743      8.389775
  N     -10.153659      2.234833      8.431617
  C      -8.761080      2.198531      8.629053
  C      -8.094144      0.987105      8.384180
  C      -6.716144      0.887967      8.552146
  C      -5.998192      1.998166      8.975308
  F      -4.647356      1.890553      9.075961
  C      -6.628346      3.223861      9.222826
  C      -5.850366      4.449330      9.573324
  O      -4.920398      4.451483     10.365980
  C      -6.212611      5.702426      8.755050
  C      -5.915363      5.379951      7.314581
  C      -6.932614      4.986024      6.426256
  C      -6.579383      4.416201      5.205227
  N      -5.299331      4.280382      4.841168
  C      -4.306010      4.715880      5.658442
  C      -4.581346      5.286001      6.908478
  C      -8.018951      3.310222      9.039671
  C       3.052818     -2.623410      7.105584
  C       1.890692     -2.691301      6.132929
  O       1.070507     -1.780683      6.001153
  N       1.847162     -3.869296      5.410118
  C       0.935980     -4.256210      4.410943
  C       1.278935     -5.352532      3.595336
  C       0.428093     -5.779394      2.579791
  C      -0.763114     -5.095156      2.363990
  F      -1.580463     -5.528774      1.367207
  C      -1.150226     -4.017305      3.167493
  C      -2.419837     -3.244052      3.001214
  O      -2.956588     -2.739226      3.980879
  C      -2.974668     -3.022970      1.589979
  C      -3.650602     -1.679834      1.498254
  C      -5.039288     -1.543492      1.367322
  C      -5.580853     -0.256803      1.424232
  N      -4.860188      0.853025      1.619517
  C      -3.510360      0.730493      1.769438
  C      -2.879658     -0.531435      1.659935
  C      -0.289900     -3.613435      4.202994
  C      -8.453563     -6.752534     12.680744
  C      -8.243088     -7.050479     11.207738
  O      -8.209723     -8.192430     10.750412
  N      -8.093942     -5.911755     10.433488
  C      -7.880887     -5.802576      9.050106
  C      -7.799537     -6.917135      8.188579
  C      -7.584358     -6.720774      6.827142
  C      -7.450581     -5.434864      6.317425
  F      -7.243148     -5.317022      4.977977
  C      -7.527617     -4.297451      7.139579
  C      -7.397667     -2.871129      6.698486
  O      -7.504498     -1.968365      7.522955
  C      -7.124152     -2.564384      5.230056
  C      -6.978210     -1.099169      4.916971
  C      -8.081115     -0.285322      4.623654
  C      -7.830972      1.047610      4.275595
  N      -6.616608      1.606670      4.240877
  C      -5.552284      0.849342      4.589564
  C      -5.712097     -0.524932      4.896253
  C      -7.745038     -4.520080      8.510519
  H     -12.552998      2.398944      7.153905
  H     -12.829017      2.371163      8.909975
  H     -13.015775      3.904826      8.005666
  H     -10.590968      1.327932      8.288882
  H      -8.631924      0.104427      8.033876
  H      -6.236592     -0.062699      8.314001
  H      -5.599842      6.528287      9.140640
  H      -7.278105      5.946046      8.879662
  H      -7.982370      5.058607      6.714164
  H      -7.320640      4.025581      4.507966
  H      -3.770903      5.559704      7.587546
  H      -8.535575      4.251637      9.209718
  H       4.014867     -2.683268      6.572845
  H       3.002815     -1.676309      7.652534
  H       3.015448     -3.458421      7.822407
  H       2.616605     -4.515498      5.567849
  H       2.227006     -5.873251      3.756236
  H       0.681052     -6.634433      1.950818
  H      -2.159821     -3.108326      0.855173
  H      -3.676836     -3.844404      1.369691
  H      -5.685924     -2.413538      1.239781
  H      -6.660433     -0.111047      1.315694
  H      -1.799650     -0.623315      1.794407
  H      -0.583910     -2.774165      4.829652
  H      -8.564963     -7.698996     13.219646
  H      -7.597896     -6.197093     13.095534
  H      -9.355794     -6.139684     12.832516
  H      -8.135939     -5.025991     10.931780
  H      -7.905145     -7.919289      8.598293
  H      -7.519181     -7.571113      6.145910
  H      -7.931263     -3.016414      4.630301
  H      -6.208917     -3.108507      4.942422
  H      -9.101308     -0.676932      4.643641
  H      -8.664403      1.705017      4.001262
  H      -4.851581     -1.170462      5.077091
  H      -7.802802     -3.636112      9.151563
  N      -4.303522      4.277354      2.226018
  N      -4.545919      4.483512      0.858711
  H      -5.178236      5.295612      0.727003
  H      -3.668976      4.716682      0.353668
  H      -4.988750      3.653176      0.411579
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.082430467166
  N      -3.154470      4.370433      5.050292
  Mo     -3.796737      3.161248      3.535220
  N      -4.328992      1.478828      4.600924
  C      -3.217511      0.684107      5.136867
  C      -2.067843      1.582269      5.549589
  N      -1.667407      2.449871      4.412354
  C      -0.917879      3.659719      4.831883
  C      -1.848073      4.551305      5.629112
  C      -0.864769      1.692748      3.407657
  C      -1.420132      2.018729      2.028357
  N      -2.861848      1.911501      2.075533
  H      -1.513488      5.602255      5.581034
  H      -1.855677      4.264667      6.697659
  H      -0.590592      4.169853      3.913521
  H      -0.020051      3.386804      5.412713
  H      -0.973482      1.362027      1.261791
  H      -1.148577      3.054095      1.756571
  H      -0.968484      0.617101      3.611675
  H       0.202281      1.948755      3.503509
  H      -3.542913      0.134443      6.034036
  H      -2.887337     -0.072651      4.402050
  H      -2.391386      2.218350      6.384384
  H      -1.208426      0.977365      5.887791
  C     -12.424164      3.065943      8.109507
  C     -10.960618      3.401223      8.340237
  O     -10.536254      4.561041      8.403020
  N     -10.153213      2.288634      8.467432
  C      -8.760269      2.233850      8.664820
  C      -8.107359      1.012713      8.424525
  C      -6.727043      0.899788      8.592663
  C      -5.994396      2.003792      9.009322
  F      -4.645082      1.882046      9.108022
  C      -6.610778      3.238474      9.251793
  C      -5.824910      4.463241      9.593677
  O      -4.888241      4.466003     10.380457
  C      -6.195890      5.714496      8.773869
  C      -5.921090      5.385151      7.330538
  C      -6.944612      4.987399      6.451460
  C      -6.596544      4.415099      5.228831
  N      -5.319701      4.279271      4.853936
  C      -4.319728      4.722490      5.659999
  C      -4.588647      5.292410      6.909330
  C      -8.002734      3.338414      9.070902
  C       3.037603     -2.617833      7.127442
  C       1.876143     -2.683324      6.152021
  O       1.058112     -1.768405      6.015298
  N       1.829423     -3.864262      5.431071
  C       0.919693     -4.251419      4.428707
  C       1.264052     -5.349166      3.613569
  C       0.414421     -5.775329      2.594881
  C      -0.776195     -5.090074      2.374535
  F      -1.590811     -5.523768      1.375296
  C      -1.165071     -4.010900      3.177076
  C      -2.433838     -3.236584      3.006300
  O      -2.975407     -2.732508      3.984944
  C      -2.982435     -3.011741      1.590563
  C      -3.653442     -1.664321      1.497235
  C      -5.041736     -1.523183      1.358872
  C      -5.578956     -0.231688      1.411460
  N      -4.851327      0.875567      1.610039
  C      -3.503036      0.744564      1.772361
  C      -2.878016     -0.519085      1.664551
  C      -0.306778     -3.607764      4.216186
  C      -8.413966     -6.807728     12.642642
  C      -8.207295     -7.094150     11.165578
  O      -8.169728     -8.234201     10.697109
  N      -8.066244     -5.947581     10.398510
  C      -7.858784     -5.827243      9.013966
  C      -7.774464     -6.936467      8.142900
  C      -7.565150     -6.728955      6.781040
  C      -7.439933     -5.437408      6.279766
  F      -7.237872     -5.309480      4.940346
  C      -7.520130     -4.305553      7.111175
  C      -7.399110     -2.873145      6.680052
  O      -7.507861     -1.976729      7.513041
  C      -7.129024     -2.556109      5.211111
  C      -6.988487     -1.089730      4.895989
  C      -8.092394     -0.279491      4.591889
  C      -7.840952      1.056751      4.241618
  N      -6.627137      1.620599      4.214889
  C      -5.565817      0.863284      4.576048
  C      -5.724267     -0.509203      4.884626
  C      -7.731636     -4.539963      8.482053
  H     -12.549152      2.476151      7.186679
  H     -12.826817      2.471763      8.945958
  H     -12.993065      3.998369      8.022899
  H     -10.603375      1.386520      8.332229
  H      -8.651286      0.130706      8.077447
  H      -6.258154     -0.059414      8.359315
  H      -5.572429      6.543208      9.138146
  H      -7.258495      5.961889      8.919176
  H      -7.994065      5.057969      6.745279
  H      -7.344917      4.022068      4.539100
  H      -3.772559      5.575015      7.580250
  H      -8.507251      4.287590      9.239730
  H       4.000526     -2.682878      6.594491
  H       2.991697     -1.668637      7.672758
  H       2.994193     -3.451698      7.846961
  H       2.596602     -4.512801      5.591816
  H       2.212182     -5.871731      3.777035
  H       0.668159     -6.631640      1.965723
  H      -2.164113     -3.097499      0.858919
  H      -3.690688     -3.827716      1.367144
  H      -5.690618     -2.392253      1.227066
  H      -6.657452     -0.078038      1.297434
  H      -1.797938     -0.614874      1.806058
  H      -0.603252     -2.766908      4.841744
  H      -8.519277     -7.758684     13.176531
  H      -7.557635     -6.251177     13.057539
  H      -9.319868     -6.199985     12.801031
  H      -8.110834     -5.065505     10.903647
  H      -7.873192     -7.943419      8.545071
  H      -7.497778     -7.574757      6.092512
  H      -7.936250     -3.006523      4.609676
  H      -6.207945     -3.092116      4.924571
  H      -9.112091     -0.675541      4.601926
  H      -8.672740      1.713051      3.957129
  H      -4.860053     -1.150356      5.073842
  H      -7.791861     -3.659986      9.130376
  N      -4.376706      4.234709      2.211055
  N      -4.534049      4.213556      0.805435
  H      -5.171872      4.978373      0.508226
  H      -3.627381      4.391778      0.327248
  H      -4.929610      3.303165      0.479322
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.086390962884
  N      -3.165007      4.386141      5.035333
  Mo     -3.807335      3.159506      3.544691
  N      -4.335629      1.495239      4.619881
  C      -3.218458      0.714880      5.167587
  C      -2.074554      1.622052      5.572220
  N      -1.667150      2.477758      4.424808
  C      -0.916918      3.693458      4.830468
  C      -1.860041      4.587799      5.618286
  C      -0.861063      1.709567      3.430050
  C      -1.415034      2.026798      2.050470
  N      -2.859938      1.920187      2.097306
  H      -1.539255      5.642487      5.560686
  H      -1.873028      4.310993      6.689241
  H      -0.594389      4.196225      3.905967
  H      -0.017339      3.433344      5.413503
  H      -0.968548      1.366296      1.286903
  H      -1.146726      3.062194      1.773631
  H      -0.963175      0.633854      3.640565
  H       0.206566      1.966022      3.517746
  H      -3.540639      0.175051      6.072619
  H      -2.882801     -0.050832      4.444295
  H      -2.405547      2.264428      6.399332
  H      -1.219667      1.016941      5.922841
  C     -12.436308      3.169365      8.112567
  C     -10.967106      3.482396      8.342249
  O     -10.519014      4.635863      8.389957
  N     -10.177920      2.357235      8.487907
  C      -8.785689      2.285117      8.689339
  C      -8.145175      1.053617      8.460566
  C      -6.763137      0.927419      8.632941
  C      -6.019938      2.029919      9.041277
  F      -4.673452      1.900251      9.143785
  C      -6.623974      3.274736      9.271955
  C      -5.826904      4.500745      9.603283
  O      -4.889098      4.500583     10.389137
  C      -6.197095      5.750908      8.776176
  C      -5.929844      5.402167      7.334838
  C      -6.955706      4.992268      6.465352
  C      -6.610043      4.409367      5.247656
  N      -5.337542      4.275269      4.866602
  C      -4.331744      4.733136      5.661138
  C      -4.595587      5.309607      6.905710
  C      -8.015873      3.386332      9.088999
  C       3.039733     -2.632260      7.121591
  C       1.872675     -2.690530      6.151820
  O       1.057684     -1.770669      6.018650
  N       1.815077     -3.871122      5.429936
  C       0.899646     -4.254579      4.430335
  C       1.239579     -5.352509      3.612254
  C       0.385424     -5.775723      2.595222
  C      -0.804975     -5.088748      2.378395
  F      -1.623074     -5.519789      1.381162
  C      -1.190134     -4.009682      3.183762
  C      -2.458749     -3.233761      3.016555
  O      -2.999872     -2.731693      3.997428
  C      -3.007350     -3.002836      1.599020
  C      -3.672806     -1.651274      1.507053
  C      -5.059694     -1.501165      1.362892
  C      -5.589582     -0.203618      1.411104
  N      -4.851421      0.898608      1.612943
  C      -3.506658      0.751591      1.788033
  C      -2.889500     -0.511259      1.680920
  C      -0.327824     -3.608668      4.221856
  C      -8.364181     -6.897744     12.597328
  C      -8.159863     -7.163207     11.115569
  O      -8.118312     -8.297633     10.628852
  N      -8.025357     -6.005825     10.362865
  C      -7.822133     -5.867709      8.978443
  C      -7.735150     -6.966758      8.092408
  C      -7.530584     -6.740229      6.732000
  C      -7.412645     -5.440596      6.246675
  F      -7.215020     -5.294820      4.908404
  C      -7.495657     -4.319696      7.093121
  C      -7.382714     -2.878074      6.680482
  O      -7.493400     -1.991039      7.527064
  C      -7.117135     -2.545844      5.212908
  C      -6.983435     -1.078851      4.903744
  C      -8.089252     -0.274176      4.592126
  C      -7.841641      1.064414      4.240095
  N      -6.630629      1.635274      4.217985
  C      -5.572096      0.879067      4.590383
  C      -5.721552     -0.489623      4.902264
  C      -7.702233     -4.573503      8.461725
  H     -12.566667      2.567654      7.197014
  H     -12.849450      2.594883      8.958908
  H     -12.990553      4.109878      8.009943
  H     -10.641568      1.459974      8.362888
  H      -8.697839      0.172388      8.119223
  H      -6.293601     -0.037066      8.412517
  H      -5.567231      6.584962      9.117697
  H      -7.257300      6.003915      8.929446
  H      -8.005469      5.061845      6.760131
  H      -7.364098      4.009938      4.567662
  H      -3.776947      5.607459      7.568551
  H      -8.509658      4.342673      9.251338
  H       3.999072     -2.702349      6.581076
  H       3.003219     -1.682787      7.668280
  H       2.993532     -3.466935      7.841064
  H       2.580017     -4.523679      5.586419
  H       2.187800     -5.878004      3.771375
  H       0.635641     -6.632176      1.963344
  H      -2.186700     -3.087581      0.869629
  H      -3.721652     -3.812975      1.372686
  H      -5.712299     -2.367517      1.226623
  H      -6.666054     -0.038012      1.290992
  H      -1.809832     -0.613764      1.828314
  H      -0.623055     -2.766756      4.848280
  H      -8.464623     -7.856152     13.120031
  H      -7.507315     -6.343497     13.016217
  H      -9.273377     -6.295830     12.764426
  H      -8.072338     -5.130263     10.879386
  H      -7.828016     -7.980471      8.480532
  H      -7.461189     -7.577039      6.031453
  H      -7.924307     -2.992880      4.608729
  H      -6.190814     -3.072501      4.924868
  H      -9.106593     -0.676802      4.592617
  H      -8.673686      1.717442      3.947208
  H      -4.849632     -1.120163      5.096538
  H      -7.764798     -3.701226      9.121723
  N      -4.436613      4.187184      2.191695
  N      -4.475587      3.937739      0.760178
  H      -5.101975      4.642592      0.282447
  H      -3.527932      4.052529      0.334866
  H      -4.823198      2.956262      0.562566
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.089252454010
  N      -3.191549      4.418473      5.053832
  Mo     -3.828317      3.178733      3.566571
  N      -4.351292      1.497538      4.628214
  C      -3.237569      0.725494      5.190093
  C      -2.103983      1.640358      5.612285
  N      -1.689638      2.492064      4.468734
  C      -0.946566      3.711761      4.869110
  C      -1.888059      4.611111      5.643000
  C      -0.871146      1.718849      3.489311
  C      -1.400782      2.039931      2.101488
  N      -2.845703      1.942299      2.122186
  H      -1.557859      5.662957      5.587474
  H      -1.911826      4.336126      6.714564
  H      -0.620927      4.207519      3.941641
  H      -0.047896      3.459472      5.458350
  H      -0.945673      1.376432      1.345404
  H      -1.118151      3.072218      1.828877
  H      -0.983021      0.643919      3.698117
  H       0.196159      1.969408      3.598131
  H      -3.571947      0.185232      6.090174
  H      -2.884458     -0.036860      4.471884
  H      -2.444388      2.282276      6.436479
  H      -1.249492      1.039827      5.971511
  C     -12.354114      3.132960      7.955268
  C     -10.894086      3.460374      8.224001
  O     -10.459203      4.619070      8.277361
  N     -10.100550      2.342617      8.396529
  C      -8.713384      2.280868      8.635437
  C      -8.057989      1.056802      8.414913
  C      -6.680503      0.941232      8.621363
  C      -5.953842      2.043641      9.053857
  F      -4.607613      1.917574      9.183162
  C      -6.573761      3.281236      9.278428
  C      -5.801663      4.512539      9.630805
  O      -4.868815      4.524621     10.423668
  C      -6.187454      5.762521      8.813159
  C      -5.943103      5.429516      7.366185
  C      -6.974552      5.024451      6.500498
  C      -6.633421      4.439915      5.279990
  N      -5.359783      4.298651      4.896555
  C      -4.354244      4.764749      5.680531
  C      -4.614281      5.341847      6.925760
  C      -7.962211      3.382719      9.062005
  C       2.954996     -2.701706      7.157898
  C       1.799580     -2.742251      6.172484
  O       0.993077     -1.814658      6.038725
  N       1.744302     -3.915560      5.437133
  C       0.840493     -4.281154      4.419581
  C       1.188509     -5.366416      3.587811
  C       0.346224     -5.771602      2.553289
  C      -0.840110     -5.077980      2.333073
  F      -1.646751     -5.491848      1.318708
  C      -1.233319     -4.010912      3.150924
  C      -2.499069     -3.230853      2.980360
  O      -3.053450     -2.745860      3.962509
  C      -3.028918     -2.974258      1.560722
  C      -3.680411     -1.614932      1.482095
  C      -5.066018     -1.453011      1.330624
  C      -5.586393     -0.153194      1.390196
  N      -4.841900      0.941753      1.606781
  C      -3.497700      0.787209      1.792134
  C      -2.890151     -0.483433      1.675089
  C      -0.383440     -3.629456      4.206629
  C      -8.304633     -6.860037     12.632489
  C      -8.104018     -7.140212     11.152285
  O      -8.057552     -8.279818     10.678443
  N      -7.978835     -5.988747     10.387160
  C      -7.781166     -5.861980      9.000692
  C      -7.688406     -6.968689      8.124894
  C      -7.489710     -6.754728      6.761487
  C      -7.383078     -5.459365      6.262904
  F      -7.190508     -5.325904      4.922432
  C      -7.472058     -4.330084      7.098680
  C      -7.370978     -2.893219      6.671268
  O      -7.485684     -2.000951      7.508995
  C      -7.106092     -2.569207      5.201491
  C      -6.982694     -1.102063      4.877821
  C      -8.090876     -0.309747      4.540346
  C      -7.848499      1.030460      4.186551
  N      -6.642098      1.612936      4.184731
  C      -5.580836      0.871101      4.578978
  C      -5.727392     -0.500776      4.893164
  C      -7.672730     -4.571438      8.470877
  H     -12.454852      2.523793      7.040846
  H     -12.787376      2.559940      8.792630
  H     -12.912632      4.068374      7.831125
  H     -10.552963      1.441337      8.260878
  H      -8.589259      0.172330      8.051964
  H      -6.211111     -0.023168      8.402632
  H      -5.552711      6.592803      9.156806
  H      -7.245522      6.014364      8.986992
  H      -8.022919      5.093063      6.802707
  H      -7.388053      4.036662      4.601583
  H      -3.791879      5.642140      7.583413
  H      -8.468209      4.333963      9.219293
  H       3.921522     -2.773559      6.630153
  H       2.917799     -1.757162      7.713383
  H       2.894939     -3.543012      7.869110
  H       2.503426     -4.574289      5.596247
  H       2.134285     -5.895860      3.750789
  H       0.602725     -6.618608      1.910779
  H      -2.203805     -3.058620      0.835855
  H      -3.749415     -3.774052      1.316347
  H      -5.725254     -2.312408      1.180057
  H      -6.662092      0.018939      1.269436
  H      -1.812530     -0.595500      1.830955
  H      -0.684047     -2.797810      4.844386
  H      -8.397779     -7.813825     13.165183
  H      -7.449896     -6.296226     13.043596
  H      -9.216424     -6.261095     12.797740
  H      -8.029978     -5.108524     10.895508
  H      -7.772631     -7.978939      8.524558
  H      -7.416150     -7.598542      6.069381
  H      -7.907516     -3.029074      4.598716
  H      -6.174888     -3.091121      4.918831
  H      -9.104764     -0.722340      4.521397
  H      -8.681782      1.673398      3.874570
  H      -4.856831     -1.127791      5.108058
  H      -7.739977     -3.693261      9.122787
  N      -4.509906      4.164983      2.227367
  N      -4.566047      3.883076      0.818369
  H      -5.211740      4.557336      0.347589
  H      -3.630483      4.001724      0.373967
  H      -4.900649      2.899436      0.648768
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.093186705741
  N      -3.204887      4.450347      5.055495
  Mo     -3.831085      3.181262      3.587102
  N      -4.341756      1.500755      4.650899
  C      -3.224185      0.744872      5.229275
  C      -2.099921      1.678915      5.646154
  N      -1.684292      2.520727      4.494773
  C      -0.953741      3.748850      4.886950
  C      -1.904599      4.649268      5.648738
  C      -0.859231      1.738595      3.529153
  C      -1.379292      2.051526      2.138052
  N      -2.824004      1.954836      2.149054
  H      -1.577177      5.701368      5.585930
  H      -1.934281      4.382959      6.722073
  H      -0.630410      4.238345      3.955664
  H      -0.054480      3.509938      5.480583
  H      -0.920565      1.386824      1.385671
  H      -1.095640      3.083500      1.865292
  H      -0.973394      0.665717      3.744027
  H       0.207053      1.990476      3.643319
  H      -3.558229      0.213842      6.134788
  H      -2.861569     -0.024201      4.522973
  H      -2.452372      2.327767      6.459299
  H      -1.242165      1.091635      6.018651
  C     -12.321783      3.033799      7.883259
  C     -10.869535      3.382274      8.161991
  O     -10.447717      4.544704      8.190885
  N     -10.067568      2.278675      8.373719
  C      -8.683653      2.239780      8.631788
  C      -8.008005      1.023799      8.433374
  C      -6.632924      0.931248      8.656084
  C      -5.928560      2.050831      9.081885
  F      -4.581929      1.948181      9.225596
  C      -6.569012      3.281318      9.285228
  C      -5.815872      4.526718      9.632899
  O      -4.892102      4.554330     10.434523
  C      -6.209933      5.773601      8.811421
  C      -5.959784      5.441068      7.364783
  C      -6.989209      5.024829      6.501302
  C      -6.646428      4.432080      5.285804
  N      -5.371721      4.294619      4.907945
  C      -4.369721      4.784283      5.681746
  C      -4.630041      5.366745      6.924832
  C      -7.955745      3.357555      9.055427
  C       2.961178     -2.750717      7.119766
  C       1.801626     -2.777951      6.139655
  O       1.008035     -1.841018      6.007318
  N       1.727068     -3.951210      5.407817
  C       0.815778     -4.304814      4.393902
  C       1.150089     -5.391447      3.559367
  C       0.301266     -5.786344      2.527386
  C      -0.878171     -5.080340      2.312651
  F      -1.692270     -5.483695      1.300223
  C      -1.257993     -4.011228      3.133451
  C      -2.517426     -3.220248      2.966901
  O      -3.068964     -2.735214      3.950353
  C      -3.044060     -2.953773      1.548374
  C      -3.680586     -1.588175      1.473640
  C      -5.063624     -1.412481      1.312019
  C      -5.571712     -0.109909      1.360459
  N      -4.817622      0.977166      1.582562
  C      -3.478621      0.808978      1.795788
  C      -2.880725     -0.465756      1.678394
  C      -0.401621     -3.640471      4.187208
  C      -8.304872     -6.804227     12.648913
  C      -8.113638     -7.094804     11.170257
  O      -8.082045     -8.236292     10.703965
  N      -7.978931     -5.950203     10.398405
  C      -7.786690     -5.833777      9.011008
  C      -7.709585     -6.945623      8.141898
  C      -7.515720     -6.741450      6.777056
  C      -7.398521     -5.450931      6.270666
  F      -7.211286     -5.326978      4.928702
  C      -7.471631     -4.316692      7.099818
  C      -7.358763     -2.884083      6.664135
  O      -7.460412     -1.985985      7.496580
  C      -7.098432     -2.570405      5.192344
  C      -6.969868     -1.104669      4.871014
  C      -8.072251     -0.313218      4.515248
  C      -7.828521      1.026011      4.168130
  N      -6.623967      1.608920      4.185769
  C      -5.567785      0.867716      4.593225
  C      -5.715639     -0.503668      4.908132
  C      -7.667759     -4.547858      8.473687
  H     -12.405540      2.399694      6.984889
  H     -12.760467      2.479831      8.729493
  H     -12.886662      3.959701      7.726717
  H     -10.507793      1.369848      8.251517
  H      -8.524385      0.128886      8.075438
  H      -6.144230     -0.027201      8.458195
  H      -5.580744      6.607113      9.154685
  H      -7.269194      6.020479      8.983363
  H      -8.037291      5.088290      6.803793
  H      -7.397715      4.017247      4.610791
  H      -3.810478      5.682574      7.577334
  H      -8.479275      4.300576      9.199598
  H       3.924113     -2.837130      6.588742
  H       2.938985     -1.804437      7.672301
  H       2.892848     -3.588675      7.833473
  H       2.478109     -4.619536      5.564514
  H       2.090570     -5.930281      3.718271
  H       0.547281     -6.634169      1.882779
  H      -2.219310     -3.044538      0.824388
  H      -3.772613     -3.744853      1.300949
  H      -5.729383     -2.264939      1.155501
  H      -6.644652      0.071872      1.229556
  H      -1.807159     -0.588880      1.848430
  H      -0.691365     -2.807553      4.827421
  H      -8.406735     -7.753720     13.186689
  H      -7.442481     -6.248367     13.053561
  H      -9.208609     -6.194280     12.814668
  H      -8.018260     -5.066697     10.901593
  H      -7.802179     -7.952057      8.547657
  H      -7.454300     -7.589407      6.089853
  H      -7.903233     -3.028552      4.593243
  H      -6.170416     -3.097151      4.909032
  H      -9.083091     -0.727779      4.472552
  H      -8.657859      1.666855      3.842938
  H      -4.848493     -1.129552      5.135697
  H      -7.723081     -3.665721      9.120330
  N      -4.544061      4.144666      2.226328
  N      -4.594865      3.813068      0.857794
  H      -5.236253      4.444602      0.374376
  H      -3.659900      3.930291      0.430200
  H      -4.908024      2.821506      0.740869
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.097319403438
  N      -3.221061      4.484815      5.070293
  Mo     -3.851118      3.188283      3.628215
  N      -4.342624      1.502177      4.682463
  C      -3.225678      0.758589      5.272575
  C      -2.110432      1.706509      5.689643
  N      -1.693369      2.539818      4.532397
  C      -0.967574      3.774283      4.911826
  C      -1.919888      4.683285      5.663264
  C      -0.870081      1.745955      3.577898
  C      -1.381566      2.057800      2.184558
  N      -2.826228      1.972691      2.191488
  H      -1.590349      5.733831      5.590679
  H      -1.952263      4.427036      6.738538
  H      -0.647793      4.254185      3.974779
  H      -0.066801      3.544487      5.506153
  H      -0.927269      1.389840      1.433115
  H      -1.090797      3.087497      1.912041
  H      -0.993351      0.676025      3.798159
  H       0.196943      1.991702      3.695649
  H      -3.562076      0.230320      6.179165
  H      -2.854540     -0.013207      4.573669
  H      -2.471132      2.359981      6.494543
  H      -1.251741      1.127567      6.072217
  C     -12.262397      3.009216      7.738780
  C     -10.819264      3.360639      8.050511
  O     -10.401546      4.522157      8.085526
  N     -10.020397      2.261368      8.286724
  C      -8.643569      2.232012      8.576992
  C      -7.951613      1.025800      8.381469
  C      -6.582661      0.944742      8.633963
  C      -5.901345      2.068565      9.085202
  F      -4.557580      1.980504      9.256498
  C      -6.558376      3.290305      9.285685
  C      -5.821472      4.539771      9.654319
  O      -4.906879      4.564366     10.464357
  C      -6.212943      5.794699      8.842329
  C      -5.963667      5.466988      7.394322
  C      -6.996302      5.046404      6.538194
  C      -6.660679      4.443650      5.326528
  N      -5.388551      4.303453      4.948305
  C      -4.384908      4.811301      5.706489
  C      -4.635421      5.398536      6.949364
  C      -7.939203      3.353022      9.028430
  C       2.930398     -2.807429      7.102704
  C       1.771029     -2.821950      6.124144
  O       0.983264     -1.881602      5.998436
  N       1.688114     -3.988492      5.385683
  C       0.774980     -4.325055      4.369903
  C       1.103161     -5.402582      3.522733
  C       0.252464     -5.781155      2.487719
  C      -0.922755     -5.066554      2.283171
  F      -1.739980     -5.451693      1.266614
  C      -1.295903     -4.006092      3.116735
  C      -2.551345     -3.208430      2.959555
  O      -3.101938     -2.733973      3.947145
  C      -3.074811     -2.924569      1.544190
  C      -3.699339     -1.553874      1.476264
  C      -5.078775     -1.364658      1.298401
  C      -5.576305     -0.060549      1.334688
  N      -4.814398      1.019622      1.565569
  C      -3.482330      0.837254      1.811181
  C      -2.892925     -0.439981      1.697394
  C      -0.437876     -3.652167      4.173700
  C      -8.276802     -6.778049     12.665594
  C      -8.086359     -7.074932     11.189531
  O      -8.056486     -8.216902     10.729446
  N      -7.950195     -5.935849     10.412893
  C      -7.758973     -5.827689      9.025861
  C      -7.683160     -6.943741      8.164183
  C      -7.490245     -6.747377      6.799021
  C      -7.372808     -5.460735      6.285557
  F      -7.185691     -5.343439      4.943168
  C      -7.444783     -4.322851      7.107472
  C      -7.331840     -2.894137      6.663156
  O      -7.430510     -1.990580      7.489045
  C      -7.073101     -2.591684      5.190126
  C      -6.948427     -1.127760      4.867039
  C      -8.048707     -0.347723      4.485195
  C      -7.813465      0.990734      4.140830
  N      -6.616191      1.584788      4.181921
  C      -5.561976      0.853860      4.610142
  C      -5.699999     -0.515811      4.929361
  C      -7.639803     -4.545538      8.481859
  H     -12.324908      2.371467      6.842471
  H     -12.719965      2.459308      8.576133
  H     -12.823671      3.933155      7.564507
  H     -10.453373      1.350835      8.154132
  H      -8.453352      0.132472      8.002296
  H      -6.073596     -0.002489      8.440850
  H      -5.581583      6.622790      9.191110
  H      -7.270463      6.044561      9.016274
  H      -8.041830      5.109118      6.845808
  H      -7.413253      4.021426      4.659252
  H      -3.814836      5.723839      7.593428
  H      -8.476191      4.287587      9.169600
  H       3.891626     -2.896165      6.571181
  H       2.913677     -1.864795      7.660083
  H       2.858068     -3.648291      7.810941
  H       2.434796     -4.662784      5.536032
  H       2.040099     -5.947122      3.674110
  H       0.493560     -6.621392      1.833447
  H      -2.249012     -3.015917      0.822593
  H      -3.808387     -3.707371      1.288699
  H      -5.748840     -2.210013      1.131329
  H      -6.643798      0.130443      1.184320
  H      -1.824771     -0.571791      1.885778
  H      -0.722261     -2.826374      4.823787
  H      -8.380168     -7.724697     13.206441
  H      -7.414303     -6.222610     13.067753
  H      -9.178542     -6.166417     12.828937
  H      -7.988396     -5.049974     10.911289
  H      -7.775957     -7.946804      8.575585
  H      -7.429661     -7.598285      6.117304
  H      -7.875467     -3.055799      4.593795
  H      -6.143851     -3.117594      4.911276
  H      -9.052883     -0.771881      4.417879
  H      -8.642659      1.621304      3.798499
  H      -4.832223     -1.128670      5.179137
  H      -7.694344     -3.660456      9.122644
  N      -4.602155      4.099680      2.248311
  N      -4.659157      3.716217      0.905238
  H      -5.311531      4.308705      0.401036
  H      -3.725936      3.821779      0.479106
  H      -4.950474      2.704703      0.857080
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.101520872431
  N      -3.212461      4.503150      5.060980
  Mo     -3.866739      3.194905      3.641152
  N      -4.347698      1.496978      4.672328
  C      -3.238668      0.750145      5.264456
  C      -2.120443      1.698307      5.680843
  N      -1.701578      2.528081      4.521392
  C      -0.967003      3.759406      4.894003
  C      -1.905830      4.683266      5.647806
  C      -0.898166      1.725742      3.562995
  C      -1.410103      2.048705      2.169923
  N      -2.854712      1.983241      2.187872
  H      -1.563695      5.728914      5.569266
  H      -1.933449      4.430406      6.723190
  H      -0.650312      4.232319      3.953593
  H      -0.064784      3.521909      5.481767
  H      -0.973247      1.378167      1.412144
  H      -1.107556      3.074623      1.899548
  H      -1.038628      0.660566      3.782693
  H       0.171793      1.956052      3.679925
  H      -3.578409      0.220693      6.169259
  H      -2.871095     -0.024317      4.566051
  H      -2.477987      2.356541      6.481653
  H      -1.263117      1.119512      6.065205
  C     -12.235523      2.938572      7.805701
  C     -10.793252      3.296050      8.096524
  O     -10.381699      4.454975      8.111550
  N      -9.988723      2.204959      8.338548
  C      -8.610019      2.189710      8.612129
  C      -7.908364      0.992852      8.406375
  C      -6.540603      0.924848      8.643347
  C      -5.871019      2.057406      9.088893
  F      -4.526072      1.987479      9.247534
  C      -6.536962      3.271402      9.298250
  C      -5.795924      4.520130      9.664130
  O      -4.884278      4.533427     10.472589
  C      -6.177359      5.788646      8.866715
  C      -5.924089      5.474703      7.414813
  C      -6.963818      5.064032      6.565792
  C      -6.645723      4.460350      5.352702
  N      -5.380465      4.314054      4.969124
  C      -4.370203      4.825157      5.713911
  C      -4.599164      5.408287      6.963713
  C      -7.917528      3.318371      9.058806
  C       2.879720     -2.775600      7.159654
  C       1.736281     -2.802028      6.167644
  O       0.938438     -1.876750      6.036663
  N       1.679501     -3.961665      5.422829
  C       0.785272     -4.295506      4.394484
  C       1.134498     -5.356512      3.538822
  C       0.301285     -5.731085      2.491773
  C      -0.877318     -5.026233      2.284297
  F      -1.679797     -5.403840      1.254465
  C      -1.268964     -3.981381      3.125939
  C      -2.528706     -3.194682      2.964947
  O      -3.091688     -2.733854      3.948374
  C      -3.042520     -2.910825      1.549160
  C      -3.679815     -1.548810      1.469470
  C      -5.057557     -1.375342      1.270387
  C      -5.570937     -0.083960      1.282126
  N      -4.825227      1.006485      1.512269
  C      -3.495897      0.845158      1.787851
  C      -2.890765     -0.424401      1.694020
  C      -0.429008     -3.633507      4.195872
  C      -8.275777     -6.702804     12.643476
  C      -8.109870     -7.009731     11.169742
  O      -8.106245     -8.150542     10.718462
  N      -7.963724     -5.881191     10.386502
  C      -7.789457     -5.786009      8.998948
  C      -7.744702     -6.906542      8.146139
  C      -7.566364     -6.721990      6.779641
  C      -7.433080     -5.443056      6.256936
  F      -7.260257     -5.336128      4.912139
  C      -7.474441     -4.301281      7.070704
  C      -7.341956     -2.880260      6.616631
  O      -7.411346     -1.969431      7.435408
  C      -7.098059     -2.594210      5.141242
  C      -6.957071     -1.133849      4.826535
  C      -8.047793     -0.348849      4.437792
  C      -7.811171      0.984595      4.104330
  N      -6.615090      1.574396      4.160406
  C      -5.566304      0.839308      4.591286
  C      -5.705336     -0.529131      4.904947
  C      -7.655226     -4.510968      8.446803
  H     -12.308593      2.289954      6.920895
  H     -12.681839      2.400731      8.653809
  H     -12.798564      3.858285      7.625204
  H     -10.418356      1.291641      8.218598
  H      -8.412797      0.101517      8.032375
  H      -6.009740     -0.006574      8.450990
  H      -5.542398      6.604028      9.231437
  H      -7.231632      6.046509      9.038051
  H      -8.003779      5.130919      6.881406
  H      -7.404044      4.041319      4.693494
  H      -3.775152      5.730279      7.599640
  H      -8.464536      4.242603      9.209246
  H       3.847248     -2.846891      6.642316
  H       2.840336     -1.837567      7.720150
  H       2.811211     -3.619444      7.860685
  H       2.432565     -4.627282      5.576621
  H       2.072971     -5.891420      3.693323
  H       0.558111     -6.558230      1.831543
  H      -2.209117     -2.993523      0.837876
  H      -3.762855     -3.701282      1.286655
  H      -5.713711     -2.227847      1.102952
  H      -6.634727      0.092242      1.109456
  H      -1.827586     -0.540846      1.902297
  H      -0.728659     -2.823700      4.854112
  H      -8.389020     -7.643839     13.188546
  H      -7.400577     -6.162283     13.031454
  H      -9.161961     -6.075359     12.815059
  H      -7.979772     -4.992202     10.879203
  H      -7.849442     -7.903051      8.564688
  H      -7.529435     -7.575953      6.104299
  H      -7.911621     -3.050427      4.557237
  H      -6.182030     -3.135287      4.853538
  H      -9.050247     -0.768640      4.355346
  H      -8.636580      1.615911      3.760131
  H      -4.842691     -1.138649      5.160110
  H      -7.685793     -3.622894      9.080740
  N      -4.648457      4.063910      2.235001
  N      -4.715217      3.622440      0.905000
  H      -5.381559      4.180466      0.366049
  H      -3.782668      3.705436      0.478015
  H      -4.980468      2.577611      0.948263
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.103353990529
  N      -3.219866      4.530441      5.071210
  Mo     -3.879231      3.201488      3.675073
  N      -4.349224      1.498767      4.697531
  C      -3.243665      0.760809      5.301838
  C      -2.133580      1.714962      5.718046
  N      -1.711814      2.537331      4.555359
  C      -0.976920      3.771434      4.921180
  C      -1.914212      4.705368      5.664698
  C      -0.909617      1.731680      3.600464
  C      -1.411498      2.061997      2.203421
  N      -2.858350      2.002673      2.211474
  H      -1.565944      5.748559      5.581983
  H      -1.947670      4.457985      6.741185
  H      -0.657406      4.235906      3.977553
  H      -0.076533      3.535350      5.512375
  H      -0.972935      1.393968      1.445232
  H      -1.102628      3.087534      1.940000
  H      -1.058743      0.667401      3.818160
  H       0.161193      1.954837      3.724196
  H      -3.587624      0.234935      6.206858
  H      -2.867525     -0.017491      4.612061
  H      -2.499178      2.379613      6.510236
  H      -1.276433      1.143381      6.113951
  C     -12.196357      2.948539      7.714856
  C     -10.759713      3.311047      8.026514
  O     -10.354484      4.471812      8.053164
  N      -9.953658      2.221708      8.275255
  C      -8.577968      2.211078      8.565150
  C      -7.866320      1.022067      8.349281
  C      -6.502155      0.957431      8.604357
  C      -5.845573      2.087438      9.077984
  F      -4.502636      2.022780      9.256426
  C      -6.521753      3.294851      9.295945
  C      -5.792938      4.544101      9.684413
  O      -4.888378      4.556202     10.500638
  C      -6.176459      5.812567      8.889756
  C      -5.923753      5.492661      7.439543
  C      -6.966576      5.069480      6.601019
  C      -6.653627      4.458231      5.390415
  N      -5.389681      4.316378      5.001552
  C      -4.378891      4.844399      5.733486
  C      -4.599925      5.431208      6.982436
  C      -7.898991      3.337062      9.038661
  C       2.813757     -2.827891      7.187154
  C       1.678913     -2.838287      6.185333
  O       0.893241     -1.903288      6.050968
  N       1.615948     -3.995579      5.436401
  C       0.728643     -4.316706      4.397345
  C       1.078515     -5.374718      3.538405
  C       0.253198     -5.737011      2.480909
  C      -0.918376     -5.022882      2.266106
  F      -1.713032     -5.388757      1.226055
  C      -1.311438     -3.980940      3.110856
  C      -2.564213     -3.184081      2.943961
  O      -3.132751     -2.723299      3.924489
  C      -3.063459     -2.888191      1.526100
  C      -3.690623     -1.522336      1.449778
  C      -5.064418     -1.339391      1.230483
  C      -5.569488     -0.046375      1.237036
  N      -4.818214      1.036392      1.485338
  C      -3.495204      0.870172      1.785195
  C      -2.898527     -0.404677      1.694326
  C      -0.479737     -3.645781      4.191332
  C      -8.217982     -6.701557     12.653374
  C      -8.055949     -7.014619     11.180379
  O      -8.052006     -8.157456     10.734450
  N      -7.913775     -5.888920     10.391932
  C      -7.743935     -5.798311      9.003393
  C      -7.699470     -6.921267      8.153855
  C      -7.525146     -6.740573      6.786309
  C      -7.395345     -5.463195      6.259077
  F      -7.225706     -5.360509      4.913387
  C      -7.436680     -4.318892      7.069429
  C      -7.307029     -2.899021      6.611488
  O      -7.376247     -1.985711      7.428283
  C      -7.068911     -2.614830      5.134055
  C      -6.935691     -1.153329      4.822054
  C      -8.025929     -0.379494      4.410848
  C      -7.798520      0.956576      4.083372
  N      -6.609526      1.558012      4.160681
  C      -5.561308      0.831166      4.607270
  C      -5.691823     -0.536865      4.923526
  C      -7.613611     -4.524679      8.446777
  H     -12.255340      2.303075      6.826673
  H     -12.651771      2.405480      8.554969
  H     -12.760764      3.866782      7.530383
  H     -10.377537      1.307313      8.143041
  H      -8.363249      0.135866      7.953857
  H      -5.958085      0.034447      8.406530
  H      -5.543561      6.629534      9.255200
  H      -7.231412      6.067922      9.060500
  H      -8.004779      5.132423      6.923141
  H      -7.413758      4.028128      4.739754
  H      -3.774318      5.762909      7.611093
  H      -8.453561      4.256337      9.194084
  H       3.784886     -2.908956      6.678068
  H       2.780223     -1.891016      7.750088
  H       2.729504     -3.672986      7.884941
  H       2.361426     -4.668813      5.594127
  H       2.011842     -5.917100      3.698367
  H       0.511016     -6.561902      1.818150
  H      -2.225022     -2.971610      0.820911
  H      -3.786754     -3.672442      1.253018
  H      -5.723344     -2.187274      1.050180
  H      -6.628918      0.140000      1.046936
  H      -1.840030     -0.530558      1.918541
  H      -0.781092     -2.839294      4.852601
  H      -8.328625     -7.640492     13.202745
  H      -7.342320     -6.158430     13.036671
  H      -9.104260     -6.074205     12.824985
  H      -7.929884     -4.997934     10.881269
  H      -7.801156     -7.916799      8.575582
  H      -7.488430     -7.596702      6.113494
  H      -7.881324     -3.075714      4.552470
  H      -6.151667     -3.152861      4.844489
  H      -9.021520     -0.810065      4.307038
  H      -8.624331      1.579385      3.724897
  H      -4.826584     -1.135972      5.195625
  H      -7.643946     -3.634621      9.078030
  N      -4.697945      4.017250      2.261454
  N      -4.788608      3.557113      0.917931
  H      -5.481163      4.097137      0.385396
  H      -3.868082      3.634496      0.461879
  H      -5.038984      2.490602      0.998563
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.104241172966
  N      -3.190648      4.517107      5.048307
  Mo     -3.902809      3.201504      3.663851
  N      -4.384934      1.485627      4.665768
  C      -3.288999      0.721452      5.252320
  C      -2.159504      1.650460      5.661065
  N      -1.742368      2.476113      4.500891
  C      -0.975149      3.690331      4.870949
  C      -1.876429      4.642208      5.635375
  C      -0.975445      1.674365      3.516744
  C      -1.489361      2.037703      2.129176
  N      -2.938489      1.994987      2.156008
  H      -1.495583      5.674715      5.562608
  H      -1.906117      4.381947      6.708909
  H      -0.653983      4.155057      3.928185
  H      -0.074509      3.422065      5.447999
  H      -1.070884      1.372229      1.358266
  H      -1.166859      3.060929      1.874190
  H      -1.147076      0.611087      3.717887
  H       0.101500      1.871052      3.632798
  H      -3.632710      0.193357      6.156060
  H      -2.933820     -0.059470      4.553512
  H      -2.504611      2.318408      6.460031
  H      -1.304520      1.066404      6.043464
  C     -12.136494      2.986938      7.763304
  C     -10.695900      3.341733      8.065050
  O     -10.290644      4.501008      8.112710
  N      -9.887900      2.246469      8.282285
  C      -8.508333      2.229392      8.552428
  C      -7.798312      1.048623      8.289070
  C      -6.432574      0.976288      8.526285
  C      -5.772590      2.091438      9.029050
  F      -4.427543      2.022206      9.191490
  C      -6.445647      3.291615      9.290603
  C      -5.702931      4.525050      9.701257
  O      -4.791591      4.509643     10.509245
  C      -6.069169      5.808394      8.925573
  C      -5.834702      5.495405      7.470693
  C      -6.898533      5.095261      6.646654
  C      -6.618680      4.487503      5.426850
  N      -5.363425      4.328037      5.017087
  C      -4.334171      4.835917      5.735658
  C      -4.519329      5.414320      6.994547
  C      -7.825343      3.341845      9.052077
  C       2.709982     -2.679186      7.360698
  C       1.603359     -2.725376      6.329248
  O       0.790219     -1.817542      6.176915
  N       1.598774     -3.883186      5.578004
  C       0.750041     -4.228425      4.514813
  C       1.153626     -5.268946      3.658743
  C       0.365506     -5.650091      2.579788
  C      -0.821774     -4.970821      2.339705
  F      -1.578123     -5.353371      1.277479
  C      -1.266219     -3.945916      3.179720
  C      -2.535433     -3.180878      2.990204
  O      -3.127978     -2.727352      3.959658
  C      -3.030829     -2.914672      1.566437
  C      -3.694059     -1.568350      1.468983
  C      -5.073509     -1.429138      1.255135
  C      -5.613571     -0.153017      1.245970
  N      -4.889163      0.951510      1.471074
  C      -3.557252      0.841400      1.750180
  C      -2.932108     -0.424088      1.682528
  C      -0.472917     -3.594985      4.282934
  C      -8.110595     -6.783860     12.587924
  C      -8.016739     -7.075592     11.104657
  O      -8.060549     -8.210056     10.641444
  N      -7.877634     -5.940429     10.329508
  C      -7.762280     -5.829475      8.937009
  C      -7.781502     -6.937368      8.067698
  C      -7.658160     -6.736641      6.697593
  C      -7.516601     -5.454057      6.187037
  F      -7.398281     -5.331443      4.837373
  C      -7.495471     -4.323893      7.017418
  C      -7.346840     -2.900534      6.578534
  O      -7.357488     -2.000417      7.412495
  C      -7.165133     -2.595331      5.096949
  C      -7.010404     -1.131391      4.806125
  C      -8.095407     -0.334916      4.427068
  C      -7.853910      1.000139      4.110976
  N      -6.653825      1.581078      4.171584
  C      -5.607492      0.833129      4.587815
  C      -5.754370     -0.537089      4.891634
  C      -7.621672     -4.549649      8.397232
  H     -12.207972      2.359822      6.863093
  H     -12.582987      2.427153      8.597280
  H     -12.701449      3.909712      7.604611
  H     -10.314101      1.335551      8.133959
  H      -8.304466      0.178042      7.871184
  H      -5.882866      0.065180      8.295023
  H      -5.420106      6.608404      9.300373
  H      -7.118360      6.081722      9.102521
  H      -7.929500      5.174984      6.986779
  H      -7.396360      4.073784      4.786486
  H      -3.677989      5.726655      7.611628
  H      -8.378561      4.256243      9.239922
  H       3.696586     -2.726678      6.878119
  H       2.629667     -1.745334      7.923793
  H       2.636093     -3.528359      8.054462
  H       2.362374     -4.531232      5.753427
  H       2.099196     -5.783107      3.838093
  H       0.664966     -6.462573      1.919423
  H      -2.188204     -2.986284      0.865081
  H      -3.730684     -3.722669      1.301178
  H      -5.710175     -2.298239      1.097448
  H      -6.677880      0.004530      1.057907
  H      -1.868725     -0.519795      1.896519
  H      -0.817027     -2.806962      4.944713
  H      -8.223572     -7.729107     13.125806
  H      -7.206495     -6.269976     12.944183
  H      -8.971882     -6.136727     12.806268
  H      -7.850865     -5.057924     10.833654
  H      -7.891693     -7.937413      8.476377
  H      -7.670955     -7.581272      6.009592
  H      -8.011977     -3.028902      4.544420
  H      -6.276899     -3.151791      4.756473
  H      -9.100292     -0.748392      4.340560
  H      -8.677451      1.640518      3.779260
  H      -4.893700     -1.152275      5.140402
  H      -7.603171     -3.670618      9.043978
  N      -4.742783      4.019461      2.258855
  N      -4.876634      3.567032      0.894802
  H      -5.588539      4.115527      0.385874
  H      -3.973602      3.635158      0.401405
  H      -5.122386      2.472975      0.986619
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.105876464085
  N      -3.180437      4.527628      5.015707
  Mo     -3.875068      3.199207      3.630449
  N      -4.378049      1.477660      4.615411
  C      -3.294969      0.711384      5.226768
  C      -2.170240      1.639407      5.653041
  N      -1.734758      2.464987      4.500559
  C      -0.970516      3.675802      4.885950
  C      -1.878255      4.631810      5.633396
  C      -0.953040      1.666110      3.524130
  C      -1.436134      2.043202      2.129100
  N      -2.886852      2.003655      2.119510
  H      -1.481182      5.659334      5.575837
  H      -1.936409      4.366905      6.704776
  H      -0.627485      4.138771      3.949800
  H      -0.082168      3.402362      5.480169
  H      -1.000929      1.382918      1.362644
  H      -1.103269      3.067015      1.890487
  H      -1.136980      0.602301      3.712696
  H       0.122668      1.853465      3.666811
  H      -3.658440      0.189278      6.126295
  H      -2.928118     -0.073544      4.538783
  H      -2.529121      2.309924      6.444450
  H      -1.320215      1.058792      6.051632
  C     -12.171651      2.859161      8.031042
  C     -10.724671      3.244549      8.259403
  O     -10.335995      4.411446      8.252996
  N      -9.890732      2.168331      8.473616
  C      -8.499960      2.180439      8.680241
  C      -7.781338      1.007140      8.406743
  C      -6.405203      0.964074      8.583869
  C      -5.742241      2.099386      9.035220
  F      -4.389500      2.053977      9.136217
  C      -6.424634      3.292353      9.304461
  C      -5.690199      4.545458      9.666423
  O      -4.772300      4.567201     10.467944
  C      -6.087058      5.807301      8.868786
  C      -5.848508      5.494716      7.414181
  C      -6.905131      5.087276      6.582771
  C      -6.612642      4.476896      5.366388
  N      -5.351393      4.322448      4.965866
  C      -4.332337      4.841675      5.688314
  C      -4.530730      5.423026      6.944408
  C      -7.815231      3.313202      9.127959
  C       2.597145     -2.688460      7.453769
  C       1.515534     -2.732894      6.395055
  O       0.708439     -1.822425      6.222271
  N       1.527593     -3.891353      5.643512
  C       0.706171     -4.233103      4.557190
  C       1.131137     -5.270388      3.706962
  C       0.370359     -5.646294      2.606062
  C      -0.810139     -4.964744      2.338367
  F      -1.538530     -5.342240      1.254666
  C      -1.276022     -3.943267      3.171491
  C      -2.538559     -3.174625      2.952530
  O      -3.149668     -2.715448      3.908617
  C      -3.001670     -2.905561      1.518375
  C      -3.653803     -1.554332      1.410070
  C      -5.028937     -1.406701      1.170753
  C      -5.559716     -0.126268      1.154990
  N      -4.831577      0.972109      1.397515
  C      -3.504001      0.856772      1.698989
  C      -2.888271     -0.416128      1.638848
  C      -0.510755     -3.598110      4.296614
  C      -8.074730     -6.684774     12.577015
  C      -7.999611     -6.994501     11.095603
  O      -8.056519     -8.134608     10.646047
  N      -7.861018     -5.868542     10.305632
  C      -7.760046     -5.774105      8.910442
  C      -7.795746     -6.892243      8.054234
  C      -7.685377     -6.708882      6.680182
  C      -7.540456     -5.433136      6.152948
  F      -7.434961     -5.327348      4.800637
  C      -7.503302     -4.292767      6.969788
  C      -7.348529     -2.875989      6.512377
  O      -7.342941     -1.966679      7.336225
  C      -7.181321     -2.586113      5.025250
  C      -7.017811     -1.125602      4.719512
  C      -8.093519     -0.327080      4.316350
  C      -7.840260      1.007247      3.999536
  N      -6.638609      1.583788      4.080572
  C      -5.601495      0.832744      4.515212
  C      -5.761606     -0.536616      4.820676
  C      -7.616632     -4.501234      8.353899
  H     -12.271877      2.201578      7.155221
  H     -12.574459      2.320030      8.900587
  H     -12.757156      3.768467      7.867436
  H     -10.307614      1.247039      8.369270
  H      -8.288349      0.118431      8.029397
  H      -5.855266      0.055155      8.344221
  H      -5.453136      6.623339      9.236338
  H      -7.141355      6.062005      9.047199
  H      -7.939262      5.163000      6.915679
  H      -7.381729      4.052234      4.722052
  H      -3.694715      5.740390      7.566860
  H      -8.376848      4.220800      9.326132
  H       3.595940     -2.738765      6.996215
  H       2.504977     -1.753804      8.014236
  H       2.504854     -3.537241      8.146545
  H       2.285873     -4.540397      5.837371
  H       2.072241     -5.785678      3.908328
  H       0.686461     -6.456420      1.949860
  H      -2.147060     -2.984094      0.831941
  H      -3.701551     -3.709387      1.239283
  H      -5.669162     -2.271440      1.000841
  H      -6.619590      0.039628      0.947493
  H      -1.828883     -0.521548      1.869756
  H      -0.871217     -2.812550      4.953512
  H      -8.188817     -7.623227     13.126968
  H      -7.162839     -6.173355     12.917979
  H      -8.928619     -6.028121     12.798112
  H      -7.822738     -4.980563     10.799462
  H      -7.908150     -7.886787      8.476689
  H      -7.710912     -7.562038      6.002471
  H      -8.037411     -3.018535      4.485473
  H      -6.301809     -3.153650      4.679124
  H      -9.099161     -0.736789      4.216350
  H      -8.655902      1.650349      3.652992
  H      -4.909908     -1.157078      5.089917
  H      -7.585384     -3.614554      8.990237
  N      -4.720664      4.000849      2.232417
  N      -4.848648      3.537323      0.882859
  H      -5.577073      4.066741      0.382117
  H      -3.952015      3.633876      0.382800
  H      -5.054212      2.429582      0.978343
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.106976894807
  N      -3.180891      4.541892      5.026950
  Mo     -3.879793      3.195218      3.657276
  N      -4.398170      1.476494      4.638573
  C      -3.322079      0.706555      5.262271
  C      -2.195448      1.631251      5.688601
  N      -1.754065      2.452623      4.534447
  C      -0.980539      3.657253      4.922735
  C      -1.884443      4.622371      5.662167
  C      -0.972402      1.649730      3.559286
  C      -1.440310      2.038821      2.164496
  N      -2.891585      2.002994      2.136942
  H      -1.468974      5.643399      5.614201
  H      -1.962250      4.355289      6.731703
  H      -0.625025      4.115409      3.988642
  H      -0.099126      3.376435      5.524178
  H      -0.997148      1.382073      1.398740
  H      -1.102535      3.063573      1.936563
  H      -1.170289      0.586382      3.740184
  H       0.104490      1.823301      3.711439
  H      -3.695247      0.193813      6.163610
  H      -2.955854     -0.085380      4.582483
  H      -2.557595      2.306322      6.475284
  H      -1.347780      1.051842      6.094084
  C     -12.098147      2.855666      7.864255
  C     -10.659931      3.249939      8.133645
  O     -10.279952      4.420571      8.153682
  N      -9.821783      2.177638      8.353242
  C      -8.435246      2.200407      8.588368
  C      -7.696583      1.041595      8.303322
  C      -6.322513      1.011889      8.506868
  C      -5.681920      2.144728      8.995966
  F      -4.329954      2.113564      9.120029
  C      -6.385087      3.322556      9.279167
  C      -5.675867      4.581673      9.671199
  O      -4.767683      4.608340     10.484388
  C      -6.080535      5.841606      8.874884
  C      -5.847796      5.518496      7.422878
  C      -6.906378      5.096599      6.599627
  C      -6.615241      4.475820      5.388271
  N      -5.353441      4.323030      4.984512
  C      -4.333865      4.852462      5.699273
  C      -4.531225      5.443967      6.950513
  C      -7.772785      3.331277      9.074309
  C       2.516196     -2.686382      7.495401
  C       1.438977     -2.733879      6.431340
  O       0.633322     -1.822450      6.250730
  N       1.452827     -3.895994      5.684328
  C       0.637174     -4.240243      4.593680
  C       1.068380     -5.276965      3.744966
  C       0.313958     -5.652473      2.638764
  C      -0.865622     -4.971567      2.364111
  F      -1.586913     -5.349889      1.275876
  C      -1.338576     -3.951447      3.195699
  C      -2.597979     -3.180130      2.966793
  O      -3.214740     -2.717750      3.919098
  C      -3.050198     -2.906683      1.528844
  C      -3.689494     -1.548392      1.421301
  C      -5.063428     -1.386542      1.178364
  C      -5.580045     -0.098550      1.166187
  N      -4.839014      0.989157      1.418557
  C      -3.514038      0.858836      1.723704
  C      -2.911911     -0.420189      1.656476
  C      -0.579922     -3.606871      4.326427
  C      -7.895641     -6.754799     12.562900
  C      -7.872968     -7.046655     11.075552
  O      -7.955099     -8.181238     10.613260
  N      -7.750917     -5.911620     10.294824
  C      -7.695567     -5.801126      8.897754
  C      -7.768569     -6.909448      8.029947
  C      -7.702607     -6.710919      6.654610
  C      -7.565191     -5.429579      6.137619
  F      -7.504587     -5.308233      4.783890
  C      -7.491872     -4.298805      6.966078
  C      -7.341113     -2.877546      6.519339
  O      -7.296214     -1.978342      7.353769
  C      -7.220745     -2.571144      5.030128
  C      -7.053332     -1.109236      4.731037
  C      -8.125631     -0.304173      4.329693
  C      -7.863304      1.030874      4.015146
  N      -6.658098      1.600803      4.097365
  C      -5.625946      0.843200      4.533309
  C      -5.794728     -0.526112      4.834786
  C      -7.560603     -4.522754      8.351071
  H     -12.170738      2.208259      6.977485
  H     -12.518066      2.301907      8.716900
  H     -12.687370      3.762400      7.697710
  H     -10.227002      1.254101      8.224944
  H      -8.183651      0.154606      7.895053
  H      -5.758597      0.113642      8.256119
  H      -5.448823      6.663062      9.235320
  H      -7.135999      6.091488      9.056077
  H      -7.939818      5.169349      6.937554
  H      -7.383791      4.038923      4.751289
  H      -3.693541      5.768157      7.568081
  H      -8.348188      4.229737      9.277257
  H       3.517582     -2.740250      7.042545
  H       2.422855     -1.748914      8.051650
  H       2.419255     -3.532407      8.191813
  H       2.210324     -4.544390      5.883409
  H       2.009634     -5.791378      3.951254
  H       0.634927     -6.462189      1.983465
  H      -2.193272     -2.992082      0.845893
  H      -3.756098     -3.704009      1.244691
  H      -5.712465     -2.244137      1.003406
  H      -6.637132      0.082273      0.955887
  H      -1.852412     -0.539711      1.883633
  H      -0.944797     -2.820412      4.980975
  H      -8.000288     -7.699227     13.105148
  H      -6.967495     -6.255837     12.879444
  H      -8.735757     -6.092856     12.820683
  H      -7.688501     -5.030150     10.797894
  H      -7.874600     -7.908392      8.444727
  H      -7.757616     -7.556243      5.968114
  H      -8.098754     -2.989710      4.514444
  H      -6.358605     -3.143104      4.648336
  H      -9.133629     -0.708897      4.228864
  H      -8.674818      1.679815      3.668775
  H      -4.946455     -1.153375      5.102456
  H      -7.501284     -3.643399      8.996412
  N      -4.740273      3.987235      2.266441
  N      -4.884740      3.519056      0.932608
  H      -5.624462      4.043956      0.451910
  H      -3.999828      3.629516      0.415281
  H      -5.083270      2.402681      1.024191
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.107853259587
  N      -3.163758      4.549433      5.003449
  Mo     -3.874252      3.189544      3.649519
  N      -4.409915      1.469592      4.618412
  C      -3.343932      0.693115      5.252876
  C      -2.214961      1.610929      5.682525
  N      -1.767195      2.428959      4.528015
  C      -0.977800      3.623910      4.919757
  C      -1.872327      4.601217      5.654665
  C      -0.991629      1.620636      3.552163
  C      -1.444423      2.025753      2.158005
  N      -2.896076      1.997312      2.114632
  H      -1.436242      5.614205      5.616982
  H      -1.967633      4.330471      6.721664
  H      -0.610628      4.077335      3.987895
  H      -0.103659      3.330233      5.525665
  H      -0.996017      1.372472      1.391813
  H      -1.100571      3.050719      1.940993
  H      -1.207809      0.559230      3.724341
  H       0.087095      1.775347      3.711953
  H      -3.727765      0.186847      6.153412
  H      -2.978910     -0.104419      4.579185
  H      -2.577928      2.289076      6.466541
  H      -1.370916      1.029319      6.092202
  C     -12.074845      2.837665      7.949880
  C     -10.634266      3.239605      8.194928
  O     -10.256885      4.411602      8.196509
  N      -9.789199      2.172450      8.415688
  C      -8.398628      2.204538      8.625921
  C      -7.656848      1.049801      8.330108
  C      -6.278258      1.031009      8.508009
  C      -5.637571      2.170341      8.981413
  F      -4.283040      2.151283      9.078638
  C      -6.344296      3.342351      9.277791
  C      -5.635867      4.606886      9.657017
  O      -4.727262      4.641914     10.469352
  C      -6.053353      5.860774      8.857415
  C      -5.825056      5.529585      7.406299
  C      -6.886363      5.101489      6.588934
  C      -6.599685      4.474968      5.379892
  N      -5.339061      4.321888      4.971152
  C      -4.317341      4.855425      5.680554
  C      -4.510100      5.453353      6.929420
  C      -7.735643      3.341430      9.098748
  C       2.406564     -2.636547      7.590517
  C       1.349712     -2.697818      6.506683
  O       0.536967     -1.795530      6.309502
  N       1.390747     -3.860791      5.761389
  C       0.600518     -4.214301      4.654718
  C       1.062156     -5.241632      3.810171
  C       0.333283     -5.622952      2.688520
  C      -0.850320     -4.957410      2.394107
  F      -1.545818     -5.341790      1.291444
  C      -1.353341     -3.947357      3.220702
  C      -2.615921     -3.188858      2.969317
  O      -3.254858     -2.733114      3.910941
  C      -3.046186     -2.917235      1.523637
  C      -3.687615     -1.560146      1.409174
  C      -5.060565     -1.401783      1.156739
  C      -5.578660     -0.113930      1.142717
  N      -4.838380      0.972397      1.402779
  C      -3.514441      0.846964      1.712905
  C      -2.911824     -0.431396      1.647782
  C      -0.620718     -3.597646      4.367313
  C      -7.816080     -6.773358     12.522604
  C      -7.827127     -7.059706     11.033910
  O      -7.934294     -8.191540     10.568665
  N      -7.704877     -5.923329     10.254839
  C      -7.675802     -5.808209      8.857042
  C      -7.780681     -6.912271      7.986380
  C      -7.740095     -6.708861      6.610522
  C      -7.596750     -5.426949      6.095776
  F      -7.563094     -5.300539      4.741631
  C      -7.491517     -4.300630      6.927075
  C      -7.331534     -2.878941      6.483236
  O      -7.261755     -1.983928      7.320994
  C      -7.249391     -2.566013      4.992364
  C      -7.075061     -1.105135      4.692716
  C      -8.143455     -0.296329      4.287999
  C      -7.874033      1.038230      3.973740
  N      -6.667318      1.604448      4.061604
  C      -5.640223      0.843218      4.503455
  C      -5.814462     -0.525861      4.801407
  C      -7.535055     -4.529603      8.312358
  H     -12.156692      2.178058      7.072683
  H     -12.481450      2.294246      8.815775
  H     -12.669307      3.740350      7.779079
  H     -10.191958      1.245910      8.301703
  H      -8.145395      0.157800      7.933900
  H      -5.709751      0.136727      8.250988
  H      -5.426031      6.689478      9.209067
  H      -7.110103      6.103574      9.041627
  H      -7.918598      5.174575      6.931177
  H      -7.370064      4.032946      4.748941
  H      -3.669801      5.781069      7.541882
  H      -8.312865      4.236929      9.310913
  H       3.416789     -2.679770      7.155984
  H       2.292401     -1.699336      8.143587
  H       2.305941     -3.482855      8.286384
  H       2.152990     -4.499283      5.974023
  H       2.006925     -5.743652      4.031649
  H       0.677718     -6.425735      2.036204
  H      -2.179460     -2.999688      0.852860
  H      -3.745790     -3.716476      1.228918
  H      -5.706710     -2.260645      0.976993
  H      -6.633400      0.069403      0.923654
  H      -1.852152     -0.551696      1.874833
  H      -1.009267     -2.818935      5.017760
  H      -7.923715     -7.718286     13.063700
  H      -6.874300     -6.289167     12.822156
  H      -8.641414     -6.100179     12.799296
  H      -7.620277     -5.044731     10.759784
  H      -7.891300     -7.911684      8.399115
  H      -7.820258     -7.550672      5.921869
  H      -8.146263     -2.972841      4.500103
  H      -6.404229     -3.145132      4.583939
  H      -9.153129     -0.697568      4.186575
  H      -8.681463      1.690743      3.624027
  H      -4.968400     -1.155376      5.073027
  H      -7.451483     -3.653429      8.959737
  N      -4.747560      3.974466      2.260344
  N      -4.913243      3.513313      0.927370
  H      -5.668758      4.035065      0.469399
  H      -4.042727      3.641559      0.389558
  H      -5.097657      2.380839      1.009827
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.108429621018
  N      -3.146384      4.556638      4.998006
  Mo     -3.876858      3.184696      3.662400
  N      -4.430151      1.464113      4.615908
  C      -3.375279      0.674862      5.253566
  C      -2.239106      1.582158      5.683769
  N      -1.788868      2.399343      4.528902
  C      -0.978902      3.581550      4.924256
  C      -1.858211      4.573044      5.660507
  C      -1.026699      1.583153      3.549003
  C      -1.470408      2.003996      2.157634
  N      -2.922333      1.988768      2.106713
  H      -1.398569      5.575931      5.633158
  H      -1.966956      4.297223      6.724649
  H      -0.602732      4.030912      3.994299
  H      -0.111135      3.270454      5.530198
  H      -1.022996      1.353699      1.387999
  H      -1.119532      3.028191      1.949535
  H      -1.263218      0.525655      3.714739
  H       0.054652      1.715965      3.711209
  H      -3.767051      0.174092      6.153605
  H      -3.019033     -0.128406      4.581956
  H      -2.596576      2.261927      6.468906
  H      -1.397962      0.994930      6.090940
  C     -12.021132      2.828533      7.911684
  C     -10.583712      3.235356      8.163772
  O     -10.211534      4.408543      8.174239
  N      -9.733942      2.170946      8.381275
  C      -8.343429      2.211021      8.590776
  C      -7.592310      1.067873      8.274865
  C      -6.213435      1.058129      8.449979
  C      -5.582772      2.196571      8.939538
  F      -4.227825      2.190892      9.032782
  C      -6.299345      3.356369      9.258149
  C      -5.599643      4.621773      9.656769
  O      -4.693019      4.650028     10.470551
  C      -6.018832      5.879557      8.863912
  C      -5.793081      5.545959      7.412363
  C      -6.859088      5.118138      6.601431
  C      -6.580732      4.485416      5.394742
  N      -5.322650      4.327978      4.980521
  C      -4.296902      4.861134      5.682842
  C      -4.480215      5.465078      6.930280
  C      -7.690526      3.346098      9.082922
  C       2.305028     -2.573712      7.672718
  C       1.264878     -2.650951      6.574423
  O       0.443283     -1.759847      6.363710
  N       1.330024     -3.815153      5.833206
  C       0.559397     -4.179247      4.716460
  C       1.046710     -5.197019      3.874899
  C       0.336282     -5.586825      2.744433
  C      -0.853825     -4.938864      2.438202
  F      -1.531553     -5.331078      1.327543
  C      -1.381195     -3.938438      3.261042
  C      -2.649106     -3.195213      2.995217
  O      -3.305225     -2.748907      3.929234
  C      -3.067770     -2.929645      1.544892
  C      -3.712630     -1.574874      1.421949
  C      -5.085489     -1.421496      1.168862
  C      -5.605710     -0.135046      1.148140
  N      -4.865991      0.952431      1.404763
  C      -3.540529      0.833484      1.715102
  C      -2.937333     -0.443744      1.653896
  C      -0.667518     -3.581259      4.417024
  C      -7.681753     -6.824685     12.475579
  C      -7.741346     -7.095570     10.985551
  O      -7.878758     -8.220849     10.512888
  N      -7.626335     -5.953814     10.214081
  C      -7.638504     -5.825216      8.817242
  C      -7.785510     -6.918543      7.939307
  C      -7.785965     -6.700823      6.565158
  C      -7.642619     -5.415479      6.059261
  F      -7.651066     -5.274771      4.706239
  C      -7.495797     -4.299888      6.898099
  C      -7.333763     -2.875048      6.464586
  O      -7.214962     -1.991502      7.309425
  C      -7.303099     -2.546761      4.975436
  C      -7.117746     -1.086157      4.685753
  C      -8.180918     -0.265760      4.292342
  C      -7.901606      1.067780      3.984358
  N      -6.689848      1.623098      4.068768
  C      -5.667981      0.849818      4.500884
  C      -5.851142     -0.518497      4.791512
  C      -7.497531     -4.543246      8.281352
  H     -12.096664      2.172656      7.031351
  H     -12.427974      2.279777      8.773910
  H     -12.618951      3.729245      7.742820
  H     -10.130732      1.243075      8.257496
  H      -8.075677      0.178881      7.865828
  H      -5.633268      0.175145      8.181169
  H      -5.393111      6.709729      9.214076
  H      -7.075772      6.119006      9.049764
  H      -7.888997      5.194666      6.949177
  H      -7.355053      4.042436      4.769638
  H      -3.635738      5.792430      7.536709
  H      -8.274497      4.233054      9.310990
  H       3.321501     -2.605341      7.252520
  H       2.171161     -1.636747      8.221524
  H       2.204756     -3.419387      8.369057
  H       2.098197     -4.442929      6.056059
  H       1.996316     -5.684905      4.105818
  H       0.700181     -6.382778      2.094655
  H      -2.195221     -3.010178      0.881843
  H      -3.761829     -3.732317      1.246959
  H      -5.729063     -2.282709      0.992944
  H      -6.659504      0.048164      0.925785
  H      -1.877268     -0.563411      1.877705
  H      -1.076055     -2.811141      5.064740
  H      -7.787510     -7.773237     13.010424
  H      -6.724261     -6.357837     12.751191
  H      -8.488171     -6.142354     12.783170
  H      -7.513986     -5.081522     10.724505
  H      -7.896488     -7.920673      8.344678
  H      -7.899227     -7.533923      5.870877
  H      -8.224730     -2.933868      4.514448
  H      -6.483660     -3.134134      4.528168
  H      -9.194616     -0.657523      4.196248
  H      -8.704908      1.729199      3.642203
  H      -5.008317     -1.155177      5.053702
  H      -7.382367     -3.675046      8.934334
  N      -4.751178      3.963052      2.271853
  N      -4.930056      3.492372      0.944396
  H      -5.698726      4.004725      0.492069
  H      -4.069174      3.635182      0.393761
  H      -5.090727      2.340686      1.036764
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.108838688256
  N      -3.129786      4.567969      4.959886
  Mo     -3.877539      3.175808      3.648228
  N      -4.444450      1.456838      4.594073
  C      -3.398549      0.662880      5.240121
  C      -2.257656      1.566472      5.669381
  N      -1.805109      2.377975      4.510705
  C      -0.978733      3.551896      4.900310
  C      -1.843884      4.558471      5.630291
  C      -1.048222      1.550686      3.535606
  C      -1.479352      1.978094      2.143406
  N      -2.930429      1.970881      2.079193
  H      -1.364862      5.552247      5.607188
  H      -1.964360      4.283763      6.693326
  H      -0.597054      3.991386      3.968098
  H      -0.115516      3.232207      5.507897
  H      -1.027418      1.329216      1.374858
  H      -1.124546      3.001674      1.940598
  H      -1.299910      0.497200      3.700113
  H       0.034161      1.667451      3.703438
  H      -3.798813      0.171815      6.141522
  H      -3.046059     -0.147909      4.575722
  H      -2.612247      2.249318      6.453128
  H      -1.418815      0.976776      6.077329
  C     -11.962496      2.792906      7.967515
  C     -10.525010      3.207787      8.202692
  O     -10.156845      4.381880      8.196058
  N      -9.669582      2.149442      8.426911
  C      -8.277038      2.200264      8.619382
  C      -7.520596      1.063597      8.294750
  C      -6.139586      1.067040      8.451110
  C      -5.513014      2.212185      8.928662
  F      -4.156588      2.220863      9.001570
  C      -6.235235      3.364803      9.257110
  C      -5.539773      4.635980      9.647577
  O      -4.628035      4.669149     10.454645
  C      -5.969087      5.890151      8.853628
  C      -5.756860      5.555342      7.399532
  C      -6.829245      5.123640      6.599303
  C      -6.561099      4.484945      5.394087
  N      -5.306905      4.327453      4.968603
  C      -4.275861      4.866000      5.657897
  C      -4.448924      5.476746      6.903934
  C      -7.628337      3.341136      9.103461
  C       2.221043     -2.463563      7.754498
  C       1.197591     -2.567038      6.643275
  O       0.366828     -1.689949      6.411527
  N       1.287855     -3.738243      5.916453
  C       0.537151     -4.123372      4.793456
  C       1.052491     -5.136139      3.962874
  C       0.360985     -5.545732      2.827848
  C      -0.837602     -4.921955      2.505882
  F      -1.497121     -5.333009      1.391280
  C      -1.391711     -3.926614      3.317047
  C      -2.667719     -3.206859      3.030689
  O      -3.343818     -2.766392      3.952577
  C      -3.069345     -2.954078      1.573217
  C      -3.715364     -1.601194      1.433192
  C      -5.088124     -1.453075      1.178533
  C      -5.609752     -0.168140      1.142764
  N      -4.870426      0.921692      1.388885
  C      -3.544213      0.809612      1.702902
  C      -2.939886     -0.467145      1.652466
  C      -0.697260     -3.550497      4.478494
  C      -7.624844     -6.877105     12.405404
  C      -7.722928     -7.130187     10.914623
  O      -7.894734     -8.246709     10.433394
  N      -7.600861     -5.983054     10.152885
  C      -7.643430     -5.839064      8.758366
  C      -7.834560     -6.919260      7.873088
  C      -7.865516     -6.686240      6.502016
  C      -7.710061     -5.398511      6.006305
  F      -7.750597     -5.242536      4.655671
  C      -7.518763     -4.295784      6.852730
  C      -7.342667     -2.869367      6.430477
  O      -7.173829     -1.999388      7.280208
  C      -7.360539     -2.525197      4.945442
  C      -7.159669     -1.065685      4.662020
  C      -8.214791     -0.232304      4.274968
  C      -7.921541      1.098769      3.971130
  N      -6.704023      1.640732      4.053812
  C      -5.689060      0.855071      4.479645
  C      -5.886303     -0.512117      4.766243
  C      -7.489329     -4.554616      8.232652
  H     -12.042143      2.124266      7.097552
  H     -12.360307      2.255625      8.840802
  H     -12.564765      3.688857      7.790384
  H     -10.062107      1.218374      8.314320
  H      -8.000373      0.169036      7.894325
  H      -5.555093      0.188642      8.179221
  H      -5.343165      6.723512      9.194998
  H      -7.024746      6.125863      9.049906
  H      -7.855601      5.198694      6.956980
  H      -7.339895      4.036468      4.778551
  H      -3.599057      5.809245      7.499638
  H      -8.216350      4.222601      9.340533
  H       3.243216     -2.486010      7.348511
  H       2.067043     -1.522685      8.290862
  H       2.122162     -3.302594      8.458588
  H       2.062468     -4.352354      6.154385
  H       2.008348     -5.604479      4.206495
  H       0.746120     -6.338439      2.186867
  H      -2.189052     -3.036646      0.921243
  H      -3.758625     -3.759970      1.273839
  H      -5.729725     -2.317024      1.011313
  H      -6.662945      0.013153      0.917408
  H      -1.879916     -0.584430      1.875892
  H      -1.127151     -2.785268      5.117425
  H      -7.739817     -7.828731     12.932466
  H      -6.651542     -6.434670     12.664329
  H      -8.409009     -6.180984     12.737701
  H      -7.458619     -5.118861     10.669501
  H      -7.955994     -7.923231      8.270279
  H      -8.013136     -7.508956      5.802236
  H      -8.306062     -2.889947      4.516057
  H      -6.568931     -3.121934      4.461857
  H      -9.232827     -0.612545      4.181154
  H      -8.718059      1.769897      3.632531
  H      -5.050145     -1.159067      5.021118
  H      -7.340507     -3.696242      8.891365
  N      -4.781621      3.935536      2.267836
  N      -4.989266      3.461922      0.949606
  H      -5.765913      3.975926      0.509925
  H      -4.140221      3.591239      0.377464
  H      -5.165284      2.299351      1.056870
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.109288411152
  N      -3.125827      4.584564      4.946781
  Mo     -3.873981      3.174028      3.649660
  N      -4.449770      1.457795      4.594472
  C      -3.411102      0.669209      5.258123
  C      -2.272275      1.575235      5.688073
  N      -1.814073      2.377374      4.524495
  C      -0.982280      3.549178      4.909342
  C      -1.844600      4.564533      5.628371
  C      -1.052798      1.540004      3.559625
  C      -1.468961      1.964722      2.161522
  N      -2.919685      1.963569      2.080917
  H      -1.356315      5.553776      5.607862
  H      -1.976843      4.292912      6.690847
  H      -0.594916      3.979843      3.975333
  H      -0.123610      3.228782      5.522788
  H      -1.009328      1.315027      1.398107
  H      -1.110427      2.987471      1.960898
  H      -1.312337      0.488951      3.727392
  H       0.028893      1.649734      3.736439
  H      -3.821369      0.188802      6.161040
  H      -3.053419     -0.149199      4.606308
  H      -2.631057      2.263285      6.465458
  H      -1.435728      0.988023      6.104075
  C     -11.906728      2.746755      7.947218
  C     -10.473201      3.174664      8.183665
  O     -10.112109      4.350831      8.160360
  N      -9.612537      2.125291      8.429530
  C      -8.220823      2.189020      8.624934
  C      -7.453899      1.056842      8.310941
  C      -6.073003      1.074539      8.468688
  C      -5.456942      2.229316      8.937104
  F      -4.100242      2.251031      9.009592
  C      -6.190655      3.377606      9.256822
  C      -5.510460      4.660109      9.639639
  O      -4.605471      4.711273     10.453273
  C      -5.961971      5.904718      8.842811
  C      -5.754829      5.565900      7.389365
  C      -6.826900      5.124401      6.594272
  C      -6.557377      4.482032      5.391520
  N      -5.303003      4.329735      4.963631
  C      -4.272910      4.877094      5.647060
  C      -4.448200      5.493498      6.889811
  C      -7.583409      3.338951      9.101970
  C       2.162991     -2.415016      7.763174
  C       1.144333     -2.529596      6.648601
  O       0.311169     -1.657147      6.407892
  N       1.242658     -3.704434      5.928791
  C       0.498302     -4.099652      4.804760
  C       1.027027     -5.108036      3.977281
  C       0.342901     -5.527598      2.841463
  C      -0.861871     -4.918117      2.515411
  F      -1.514217     -5.339199      1.400360
  C      -1.429645     -3.927769      3.323494
  C      -2.712361     -3.222893      3.030291
  O      -3.401212     -2.793122      3.947991
  C      -3.099981     -2.961752      1.570241
  C      -3.733822     -1.602733      1.433674
  C      -5.106159     -1.442274      1.184842
  C      -5.617523     -0.153114      1.157528
  N      -4.867258      0.928765      1.404037
  C      -3.539071      0.805595      1.708604
  C      -2.946447     -0.476544      1.653003
  C      -0.742206     -3.541516      4.486068
  C      -7.637036     -6.891357     12.391751
  C      -7.734082     -7.141533     10.900312
  O      -7.915617     -8.255707     10.417003
  N      -7.598801     -5.994569     10.140362
  C      -7.638964     -5.848383      8.746015
  C      -7.840998     -6.925568      7.859479
  C      -7.870147     -6.690628      6.488690
  C      -7.702981     -5.403834      5.994321
  F      -7.742632     -5.246329      4.643848
  C      -7.499526     -4.304057      6.841950
  C      -7.311311     -2.878650      6.421178
  O      -7.133430     -2.010852      7.271406
  C      -7.354555     -2.529933      4.937760
  C      -7.158492     -1.069690      4.654228
  C      -8.214045     -0.240673      4.258387
  C      -7.922604      1.090200      3.951070
  N      -6.707227      1.636260      4.039352
  C      -5.692791      0.855017      4.474735
  C      -5.887988     -0.511742      4.764701
  C      -7.471805     -4.564928      8.221627
  H     -11.976678      2.062265      7.088796
  H     -12.306223      2.222625      8.827724
  H     -12.513655      3.635502      7.750658
  H      -9.997693      1.190001      8.327175
  H      -7.923464      0.153932      7.917260
  H      -5.481556      0.198067      8.205171
  H      -5.345800      6.749036      9.175188
  H      -7.019458      6.126088      9.046474
  H      -7.852792      5.193777      6.954701
  H      -7.334645      4.025261      4.780131
  H      -3.598658      5.833892      7.481699
  H      -8.179392      4.217103      9.331569
  H       3.186830     -2.435476      7.361183
  H       2.003003     -1.471640      8.293469
  H       2.064662     -3.250289      8.471840
  H       2.020194     -4.312843      6.171860
  H       1.987722     -5.564738      4.224093
  H       0.738538     -6.317203      2.202976
  H      -2.214959     -3.046534      0.925199
  H      -3.793677     -3.760267      1.261711
  H      -5.755466     -2.300346      1.016944
  H      -6.670209      0.038587      0.938385
  H      -1.886418     -0.604180      1.869785
  H      -1.182135     -2.779188      5.121857
  H      -7.763128     -7.842373     12.917423
  H      -6.659721     -6.459451     12.653470
  H      -8.414923     -6.187673     12.722977
  H      -7.449104     -5.132360     10.658185
  H      -7.972616     -7.928835      8.255429
  H      -8.025893     -7.511115      5.787978
  H      -8.307775     -2.892601      4.523600
  H      -6.571549     -3.125289      4.438805
  H      -9.230665     -0.624013      4.161303
  H      -8.718980      1.758007      3.605467
  H      -5.051076     -1.156023      5.025395
  H      -7.313791     -3.708809      8.881198
  N      -4.787902      3.916623      2.267181
  N      -5.004558      3.446123      0.949328
  H      -5.802466      3.940633      0.526754
  H      -4.171302      3.610950      0.363689
  H      -5.143045      2.267981      1.044268
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.109760043141
  N      -3.109794      4.590377      4.934409
  Mo     -3.873920      3.172112      3.650321
  N      -4.460941      1.458131      4.591109
  C      -3.429041      0.666380      5.260915
  C      -2.284114      1.565763      5.686354
  N      -1.823346      2.360982      4.518466
  C      -0.978767      3.525770      4.899530
  C      -1.828878      4.552299      5.618056
  C      -1.070692      1.514027      3.553687
  C      -1.481134      1.943904      2.155121
  N      -2.932629      1.955220      2.071124
  H      -1.327572      5.535013      5.598568
  H      -1.965575      4.281821      6.680244
  H      -0.589737      3.950102      3.963243
  H      -0.122291      3.197128      5.511590
  H      -1.024139      1.293837      1.390597
  H      -1.115021      2.964851      1.957882
  H      -1.342006      0.465578      3.721964
  H       0.012010      1.611351      3.731137
  H      -3.844008      0.193868      6.166194
  H      -3.075936     -0.158465      4.614913
  H      -2.637200      2.258390      6.462298
  H      -1.450555      0.974398      6.102324
  C     -11.840185      2.725413      7.930833
  C     -10.408815      3.160093      8.168895
  O     -10.051936      4.337480      8.139836
  N      -9.544987      2.114943      8.422761
  C      -8.153242      2.184974      8.617574
  C      -7.380741      1.057700      8.300523
  C      -5.999739      1.082365      8.457165
  C      -5.389031      2.239588      8.927475
  F      -4.032178      2.268025      8.997623
  C      -6.128840      3.383436      9.251348
  C      -5.456997      4.669837      9.638755
  O      -4.552209      4.724194     10.452373
  C      -5.920015      5.913786      8.847724
  C      -5.723839      5.576114      7.392956
  C      -6.801928      5.135924      6.605467
  C      -6.540397      4.492573      5.401524
  N      -5.288343      4.338326      4.966764
  C      -4.252614      4.885518      5.642040
  C      -4.420522      5.502722      6.885218
  C      -7.521621      3.336894      9.097529
  C       2.006701     -2.340603      7.846108
  C       1.011888     -2.468670      6.711509
  O       0.175759     -1.604884      6.450808
  N       1.135783     -3.644610      5.997647
  C       0.417478     -4.051295      4.860430
  C       0.978398     -5.050012      4.042507
  C       0.322291     -5.481506      2.894743
  C      -0.887134     -4.893498      2.547195
  F      -1.512290     -5.326165      1.421067
  C      -1.486912     -3.913631      3.345005
  C      -2.777128     -3.232534      3.027956
  O      -3.497441     -2.826438      3.932486
  C      -3.135807     -2.967716      1.560682
  C      -3.763648     -1.606647      1.419849
  C      -5.133865     -1.440748      1.163685
  C      -5.639561     -0.149816      1.133617
  N      -4.885732      0.928378      1.386072
  C      -3.558901      0.800917      1.699011
  C      -2.972378     -0.484116      1.643963
  C      -0.827362     -3.514983      4.519796
  C      -7.588577     -6.929417     12.362122
  C      -7.691052     -7.173694     10.869909
  O      -7.874986     -8.285970     10.382873
  N      -7.557260     -6.023742     10.113945
  C      -7.604278     -5.871657      8.720334
  C      -7.812618     -6.944746      7.830226
  C      -7.848572     -6.703819      6.460588
  C      -7.682764     -5.415128      5.970686
  F      -7.728509     -5.252649      4.620934
  C      -7.473324     -4.319081      6.821969
  C      -7.287198     -2.891512      6.406724
  O      -7.086938     -2.030220      7.258789
  C      -7.354783     -2.534216      4.925936
  C      -7.164744     -1.072237      4.646970
  C      -8.221443     -0.246912      4.246143
  C      -7.933707      1.085362      3.940766
  N      -6.720285      1.635783      4.034338
  C      -5.705164      0.856908      4.472374
  C      -5.896948     -0.509893      4.762872
  C      -7.437821     -4.586163      8.200404
  H     -11.904908      2.034315      7.077148
  H     -12.240481      2.206323      8.814075
  H     -12.449769      3.610509      7.725845
  H      -9.926118      1.177826      8.322106
  H      -7.845810      0.153358      7.904245
  H      -5.403021      0.209916      8.191167
  H      -5.305112      6.761134      9.175115
  H      -6.976769      6.129759      9.061592
  H      -7.825685      5.205724      6.972373
  H      -7.321827      4.036197      4.795221
  H      -3.566991      5.842179      7.472080
  H      -8.122034      4.211494      9.330042
  H       3.038735     -2.352249      7.464884
  H       1.826974     -1.397146      8.370124
  H       1.902034     -3.174722      8.555421
  H       1.915299     -4.243864      6.256845
  H       1.942696     -5.489588      4.306469
  H       0.743216     -6.264087      2.263569
  H      -2.238175     -3.050022      0.933154
  H      -3.825534     -3.763267      1.235974
  H      -5.785568     -2.296329      0.991534
  H      -6.689982      0.046931      0.908042
  H      -1.913633     -0.616549      1.864630
  H      -1.292469     -2.760259      5.147401
  H      -7.713724     -7.882423     12.884593
  H      -6.609794     -6.499462     12.622070
  H      -8.364809     -6.226315     12.698820
  H      -7.404929     -5.163638     10.634518
  H      -7.943430     -7.949707      8.222369
  H      -8.008408     -7.521280      5.757046
  H      -8.314664     -2.895155      4.525685
  H      -6.579579     -3.125829      4.410638
  H      -9.236532     -0.633801      4.144680
  H      -8.731369      1.750820      3.593199
  H      -5.057951     -1.151270      5.026434
  H      -7.274257     -3.733019      8.862716
  N      -4.785425      3.907632      2.266493
  N      -5.018832      3.436983      0.952639
  H      -5.823617      3.925445      0.540393
  H      -4.194795      3.609151      0.357329
  H      -5.142980      2.246446      1.057967
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.110328637826
  N      -3.092373      4.604469      4.908781
  Mo     -3.875470      3.174536      3.640889
  N      -4.467280      1.462817      4.583486
  C      -3.437029      0.670853      5.255223
  C      -2.284375      1.565892      5.669857
  N      -1.828039      2.353931      4.494793
  C      -0.972551      3.515293      4.865369
  C      -1.807670      4.552768      5.585791
  C      -1.085593      1.496861      3.529854
  C      -1.496932      1.924337      2.131200
  N      -2.948837      1.945303      2.051218
  H      -1.295332      5.529655      5.562175
  H      -1.940980      4.285534      6.649192
  H      -0.588071      3.931559      3.923593
  H      -0.114141      3.181836      5.472087
  H      -1.045303      1.271530      1.366203
  H      -1.125125      2.942806      1.931219
  H      -1.364478      0.451214      3.704036
  H      -0.001924      1.586471      3.704630
  H      -3.850919      0.206068      6.164672
  H      -3.090137     -0.159810      4.613244
  H      -2.627970      2.263570      6.445358
  H      -1.450461      0.972196      6.081649
  C     -11.756105      2.686458      7.894439
  C     -10.328439      3.129147      8.140008
  O      -9.975954      4.307276      8.100233
  N      -9.463559      2.090150      8.414524
  C      -8.073082      2.167695      8.616579
  C      -7.293113      1.043364      8.308243
  C      -5.913416      1.076290      8.472620
  C      -5.311379      2.239031      8.939653
  F      -3.954947      2.275156      9.015196
  C      -6.058525      3.380111      9.255543
  C      -5.393894      4.669623      9.644195
  O      -4.487386      4.725650     10.455674
  C      -5.861021      5.913627      8.856690
  C      -5.679845      5.582932      7.398467
  C      -6.766312      5.144135      6.621757
  C      -6.516962      4.502836      5.414161
  N      -5.269085      4.350835      4.966680
  C      -4.225951      4.899078      5.629431
  C      -4.382336      5.513457      6.876238
  C      -7.450276      3.324611      9.095694
  C       1.841726     -2.237554      7.932051
  C       0.876150     -2.381773      6.774469
  O       0.040961     -1.526133      6.486512
  N       1.025089     -3.561909      6.073368
  C       0.335158     -3.984011      4.924049
  C       0.931039     -4.973509      4.120276
  C       0.305312     -5.422914      2.962783
  C      -0.909936     -4.862021      2.591674
  F      -1.506714     -5.313056      1.457448
  C      -1.544579     -3.892548      3.374922
  C      -2.846481     -3.245441      3.033144
  O      -3.601194     -2.870964      3.922920
  C      -3.177015     -2.978071      1.559217
  C      -3.798312     -1.614494      1.414653
  C      -5.168313     -1.442894      1.160090
  C      -5.667942     -0.150791      1.125792
  N      -4.908192      0.924067      1.373602
  C      -3.581229      0.793971      1.686178
  C      -3.001540     -0.495144      1.634392
  C      -0.914615     -3.474689      4.559362
  C      -7.573942     -6.987932     12.324047
  C      -7.676913     -7.220705     10.830008
  O      -7.865735     -8.328377     10.335087
  N      -7.537534     -6.065733     10.082803
  C      -7.586246     -5.902357      8.690582
  C      -7.802208     -6.967011      7.792525
  C      -7.839575     -6.714992      6.425036
  C      -7.668666     -5.423479      5.944943
  F      -7.715539     -5.250940      4.596423
  C      -7.451782     -4.335238      6.804396
  C      -7.261123     -2.905196      6.400118
  O      -7.033767     -2.055191      7.256230
  C      -7.354835     -2.533903      4.924218
  C      -7.169536     -1.069881      4.651885
  C      -8.227729     -0.246819      4.250576
  C      -7.944057      1.086345      3.947661
  N      -6.731371      1.639224      4.040050
  C      -5.713607      0.861978      4.474347
  C      -5.903159     -0.504757      4.768316
  C      -7.413704     -4.613610      8.180539
  H     -11.810749      1.982969      7.050271
  H     -12.163141      2.178594      8.781073
  H     -12.366432      3.566563      7.671183
  H      -9.840096      1.150643      8.319132
  H      -7.750930      0.135522      7.911236
  H      -5.310141      0.206390      8.213836
  H      -5.243358      6.759489      9.182817
  H      -6.915753      6.129102      9.081066
  H      -7.786195      5.210010      7.000040
  H      -7.303768      4.045454      4.815726
  H      -3.523231      5.853011      7.454841
  H      -8.056752      4.196615      9.322351
  H       2.882956     -2.244313      7.576704
  H       1.642318     -1.291602      8.444302
  H       1.725890     -3.067061      8.644945
  H       1.804208     -4.152248      6.353660
  H       1.899206     -5.391944      4.403567
  H       0.753618     -6.199093      2.342755
  H      -2.268031     -3.058442      0.948695
  H      -3.863333     -3.770269      1.219893
  H      -5.824199     -2.295875      0.991558
  H      -6.717806      0.050060      0.901553
  H      -1.942984     -0.631187      1.853388
  H      -1.407278     -2.728409      5.176298
  H      -7.703503     -7.944270     12.839246
  H      -6.593477     -6.564236     12.587655
  H      -8.347087     -6.283956     12.665820
  H      -7.381506     -5.210246     10.609786
  H      -7.937360     -7.974336      8.176883
  H      -8.004212     -7.526078      5.715306
  H      -8.321951     -2.891814      4.538873
  H      -6.589566     -3.120913      4.389249
  H      -9.241878     -0.635889      4.147641
  H      -8.744036      1.750191      3.602509
  H      -5.063223     -1.144621      5.031628
  H      -7.243101     -3.766766      8.849081
  N      -4.792899      3.895205      2.259357
  N      -5.044088      3.416611      0.952284
  H      -5.858729      3.895981      0.549338
  H      -4.231353      3.594195      0.344008
  H      -5.156145      2.207587      1.077328
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.111121045807
  N      -3.073603      4.627220      4.872069
  Mo     -3.880160      3.185752      3.618428
  N      -4.477907      1.476921      4.564324
  C      -3.447707      0.683837      5.234109
  C      -2.283642      1.571834      5.635173
  N      -1.832503      2.353227      4.452984
  C      -0.966078      3.512397      4.810145
  C      -1.781275      4.563082      5.533997
  C      -1.101595      1.485128      3.488022
  C      -1.516233      1.905768      2.089134
  N      -2.968317      1.936543      2.018165
  H      -1.257447      5.533544      5.500955
  H      -1.904227      4.301425      6.600017
  H      -0.589697      3.919013      3.860929
  H      -0.103711      3.174166      5.408753
  H      -1.073388      1.247721      1.324184
  H      -1.137270      2.920424      1.882977
  H      -1.386262      0.442863      3.670788
  H      -0.017228      1.569804      3.659811
  H      -3.857479      0.225836      6.147861
  H      -3.110213     -0.151490      4.592517
  H      -2.612968      2.275575      6.411053
  H      -1.449978      0.973261      6.040150
  C     -11.652381      2.596907      7.866790
  C     -10.230430      3.054389      8.118695
  O      -9.889007      4.234925      8.069673
  N      -9.359599      2.025744      8.411485
  C      -7.970406      2.116400      8.618306
  C      -7.179226      0.998310      8.317538
  C      -5.801335      1.044675      8.489495
  C      -5.211628      2.215062      8.953067
  F      -3.855956      2.264027      9.032772
  C      -5.969852      3.350695      9.260736
  C      -5.317131      4.643720      9.652730
  O      -4.407645      4.701895     10.460965
  C      -5.788031      5.889097      8.871868
  C      -5.624910      5.580250      7.406860
  C      -6.722161      5.148214      6.641126
  C      -6.488755      4.519067      5.423671
  N      -5.246333      4.373768      4.959198
  C      -4.193693      4.920748      5.608410
  C      -4.335158      5.521854      6.865053
  C      -7.360332      3.280242      9.095674
  C       1.669169     -2.112278      8.032884
  C       0.743604     -2.270941      6.845109
  O      -0.077243     -1.416581      6.515448
  N       0.910051     -3.461588      6.167934
  C       0.252091     -3.900357      5.006120
  C       0.881948     -4.885497      4.224251
  C       0.289078     -5.357792      3.059008
  C      -0.929468     -4.824092      2.659091
  F      -1.496883     -5.298843      1.519565
  C      -1.597612     -3.860111      3.420427
  C      -2.912951     -3.254257      3.051605
  O      -3.700477     -2.913538      3.924396
  C      -3.218344     -2.991300      1.570523
  C      -3.833206     -1.624831      1.416700
  C      -5.205383     -1.448342      1.170477
  C      -5.699570     -0.156374      1.124685
  N      -4.931929      0.916771      1.355656
  C      -3.604253      0.788327      1.663409
  C      -3.031221     -0.506694      1.620341
  C      -0.999193     -3.417146      4.611808
  C      -7.584336     -7.042364     12.277644
  C      -7.684310     -7.261113     10.781247
  O      -7.876266     -8.363157     10.276514
  N      -7.537861     -6.099744     10.045504
  C      -7.585340     -5.922020      8.655145
  C      -7.807238     -6.976050      7.746717
  C      -7.842736     -6.710266      6.382022
  C      -7.665323     -5.415308      5.914798
  F      -7.709637     -5.230471      4.567736
  C      -7.442895     -4.336717      6.784967
  C      -7.246095     -2.904001      6.394472
  O      -6.983956     -2.068543      7.254551
  C      -7.366288     -2.516576      4.924803
  C      -7.185053     -1.050647      4.659959
  C      -8.243994     -0.226893      4.262503
  C      -7.962423      1.105941      3.960875
  N      -6.747922      1.657071      4.045237
  C      -5.727649      0.878620      4.470362
  C      -5.918810     -0.486535      4.771429
  C      -7.405041     -4.629061      8.158177
  H     -11.694744      1.881565      7.032107
  H     -12.063098      2.097369      8.756306
  H     -12.267486      3.469119      7.626817
  H      -9.727463      1.082376      8.320650
  H      -7.626574      0.086229      7.918180
  H      -5.189794      0.179077      8.236778
  H      -5.167799      6.730672      9.204128
  H      -6.840632      6.101558      9.109491
  H      -7.736859      5.204548      7.034308
  H      -7.282049      4.063200      4.832645
  H      -3.469485      5.858593      7.435326
  H      -7.976779      4.146217      9.318468
  H       2.722093     -2.127984      7.714629
  H       1.456085     -1.158131      8.523820
  H       1.526094     -2.930465      8.753623
  H       1.679695     -4.048995      6.479310
  H       1.851144     -5.283507      4.531829
  H       0.763808     -6.131577      2.456206
  H      -2.299892     -3.071894      0.975795
  H      -3.903158     -3.780802      1.223104
  H      -5.866594     -2.299345      1.015244
  H      -6.750425      0.046157      0.906858
  H      -1.972015     -0.642961      1.835119
  H      -1.519501     -2.677863      5.214441
  H      -7.718362     -8.003044     12.783333
  H      -6.603498     -6.624232     12.547953
  H      -8.355673     -6.339011     12.624266
  H      -7.379936     -5.249995     10.581000
  H      -7.947757     -7.986226      8.121104
  H      -8.010355     -7.513377      5.664177
  H      -8.339957     -2.871957      4.553923
  H      -6.611297     -3.097752      4.369299
  H      -9.258403     -0.614941      4.160959
  H      -8.764709      1.770298      3.622780
  H      -5.081154     -1.127263      5.033603
  H      -7.228061     -3.790254      8.834931
  N      -4.801544      3.883972      2.238352
  N      -5.074353      3.394265      0.941130
  H      -5.898420      3.866138      0.548401
  H      -4.273852      3.570928      0.317878
  H      -5.183748      2.152074      1.101088
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.112151491991
  N      -3.055668      4.653630      4.833536
  Mo     -3.879549      3.196570      3.594016
  N      -4.482480      1.492353      4.547169
  C      -3.449826      0.704281      5.219502
  C      -2.278142      1.590025      5.606172
  N      -1.831009      2.361438      4.414680
  C      -0.956757      3.521114      4.756363
  C      -1.756026      4.583545      5.480715
  C      -1.106786      1.480819      3.455338
  C      -1.522257      1.888640      2.054353
  N      -2.974082      1.925215      1.989642
  H      -1.224070      5.549061      5.435973
  H      -1.868121      4.329257      6.549752
  H      -0.588505      3.917296      3.799595
  H      -0.090525      3.181690      5.348754
  H      -1.084751      1.223409      1.292991
  H      -1.138919      2.899815      1.838951
  H      -1.394730      0.441839      3.649879
  H      -0.022205      1.564255      3.625913
  H      -3.855148      0.254798      6.138589
  H      -3.118017     -0.136318      4.581184
  H      -2.597275      2.301986      6.378657
  H      -1.444629      0.989896      6.008877
  C     -11.567700      2.511445      7.847374
  C     -10.151682      2.984263      8.105281
  O      -9.820129      4.166649      8.041762
  N      -9.276059      1.967060      8.422103
  C      -7.888370      2.070308      8.634484
  C      -7.087648      0.953721      8.354200
  C      -5.711410      1.012700      8.534968
  C      -5.132897      2.193421      8.984537
  F      -3.778219      2.253488      9.071647
  C      -5.900477      3.327399      9.272076
  C      -5.256439      4.624137      9.658237
  O      -4.345923      4.686699     10.465505
  C      -5.726287      5.868035      8.877490
  C      -5.577332      5.575514      7.407563
  C      -6.682291      5.145044      6.651188
  C      -6.461234      4.528364      5.424563
  N      -5.223642      4.394406      4.944211
  C      -4.163984      4.943208      5.582703
  C      -4.294642      5.530290      6.848918
  C      -7.289297      3.244570      9.099248
  C       1.532179     -1.989225      8.099347
  C       0.638933     -2.165448      6.889697
  O      -0.165050     -1.311489      6.519309
  N       0.812450     -3.370390      6.242074
  C       0.176972     -3.828355      5.074887
  C       0.831742     -4.812999      4.313911
  C       0.263086     -5.308116      3.146357
  C      -0.957731     -4.797182      2.723758
  F      -1.503244     -5.293459      1.582827
  C      -1.650702     -3.835181      3.464718
  C      -2.976313     -3.265320      3.071609
  O      -3.791178     -2.952841      3.928186
  C      -3.258280     -3.007045      1.583717
  C      -3.861452     -1.635450      1.421429
  C      -5.235882     -1.450072      1.184338
  C      -5.721795     -0.157305      1.130255
  N      -4.941670      0.910550      1.346107
  C      -3.612890      0.780231      1.646514
  C      -3.050274     -0.521882      1.609477
  C      -1.075769     -3.367837      4.658159
  C      -7.600672     -7.100708     12.233320
  C      -7.700163     -7.304455     10.734669
  O      -7.898204     -8.400186     10.219472
  N      -7.545686     -6.136623     10.010829
  C      -7.592629     -5.943926      8.622507
  C      -7.823038     -6.986561      7.703468
  C      -7.857036     -6.706404      6.341737
  C      -7.670772     -5.408183      5.887789
  F      -7.713090     -5.210513      4.542444
  C      -7.439932     -4.340200      6.768942
  C      -7.232851     -2.905199      6.392904
  O      -6.938183     -2.085855      7.257215
  C      -7.374974     -2.501140      4.930036
  C      -7.193536     -1.034122      4.668622
  C      -8.253028     -0.209732      4.273944
  C      -7.972182      1.121530      3.968154
  N      -6.755891      1.670963      4.043487
  C      -5.733862      0.893380      4.465280
  C      -5.926368     -0.470843      4.774104
  C      -7.402384     -4.647163      8.138965
  H     -11.596511      1.780653      7.025661
  H     -11.983590      2.024581      8.741465
  H     -12.186719      3.374580      7.585868
  H      -9.636179      1.019784      8.341559
  H      -7.525713      0.034077      7.962027
  H      -5.092192      0.148019      8.298957
  H      -5.102991      6.705638      9.214213
  H      -6.777498      6.079289      9.123199
  H      -7.692679      5.189382      7.056585
  H      -7.259098      4.071952      4.840144
  H      -3.424551      5.867826      7.411984
  H      -7.913739      4.108360      9.308052
  H       2.593499     -2.019544      7.811650
  H       1.313589     -1.023666      8.564781
  H       1.362676     -2.791454      8.832065
  H       1.571363     -3.956090      6.581931
  H       1.802136     -5.192794      4.639942
  H       0.757367     -6.081706      2.559352
  H      -2.331851     -3.091418      1.003234
  H      -3.945930     -3.790862      1.230265
  H      -5.904506     -2.297088      1.041158
  H      -6.772591      0.051433      0.919546
  H      -1.990405     -0.661554      1.818165
  H      -1.615944     -2.631421      5.246829
  H      -7.739939     -8.065643     12.729321
  H      -6.618279     -6.689877     12.508819
  H      -8.368727     -6.396943     12.586155
  H      -7.383636     -5.293280     10.555059
  H      -7.970735     -7.999433      8.067465
  H      -8.029860     -7.500794      5.615547
  H      -8.354994     -2.852167      4.571942
  H      -6.629915     -3.078420      4.357307
  H      -9.268399     -0.596302      4.176295
  H      -8.776002      1.785925      3.634246
  H      -5.090522     -1.112136      5.037517
  H      -7.217060     -3.817129      8.824186
  N      -4.801453      3.869507      2.209491
  N      -5.089235      3.372644      0.921104
  H      -5.922163      3.837408      0.538573
  H      -4.299674      3.555341      0.287150
  H      -5.195185      2.086062      1.112081
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.113877946084
  N      -3.042698      4.688220      4.796496
  Mo     -3.880913      3.216790      3.560238
  N      -4.494664      1.521114      4.525651
  C      -3.454782      0.740742      5.200089
  C      -2.275580      1.623627      5.571022
  N      -1.828384      2.383854      4.370118
  C      -0.949379      3.545776      4.697273
  C      -1.734334      4.616886      5.424036
  C      -1.105384      1.491926      3.420006
  C      -1.518278      1.881983      2.015412
  N      -2.969722      1.918384      1.954185
  H      -1.196267      5.578342      5.366470
  H      -1.831787      4.368935      6.496164
  H      -0.589451      3.933382      3.733863
  H      -0.078904      3.206436      5.283705
  H      -1.083789      1.206719      1.261388
  H      -1.131773      2.889346      1.788538
  H      -1.393240      0.455937      3.626375
  H      -0.021496      1.579694      3.593736
  H      -3.852779      0.299890      6.124948
  H      -3.128311     -0.103614      4.562586
  H      -2.584851      2.346984      6.337071
  H      -1.444603      1.021078      5.974948
  C     -11.488757      2.370022      7.827176
  C     -10.082015      2.865916      8.095545
  O      -9.768942      4.053368      8.029817
  N      -9.194710      1.863379      8.425635
  C      -7.809348      1.984524      8.645229
  C      -6.994830      0.872505      8.385977
  C      -5.620293      0.949189      8.577000
  C      -5.057328      2.141370      9.014615
  F      -3.704468      2.218318      9.111222
  C      -5.839013      3.269889      9.281894
  C      -5.210810      4.570397      9.665298
  O      -4.303306      4.639586     10.477289
  C      -5.677674      5.813389      8.886377
  C      -5.538227      5.553689      7.409083
  C      -6.649553      5.130100      6.654986
  C      -6.439210      4.537820      5.413078
  N      -5.205487      4.421537      4.918428
  C      -4.140441      4.971238      5.552408
  C      -4.261879      5.529757      6.835067
  C      -7.225570      3.170430      9.098389
  C       1.476729     -1.853932      8.120918
  C       0.607031     -2.059057      6.898899
  O      -0.173142     -1.204421      6.477969
  N       0.768469     -3.289155      6.299654
  C       0.139687     -3.772690      5.138772
  C       0.799071     -4.771474      4.401111
  C       0.236076     -5.292532      3.241777
  C      -0.984581     -4.791480      2.805262
  F      -1.526696     -5.309526      1.672585
  C      -1.681568     -3.817017      3.525405
  C      -3.013747     -3.270808      3.115444
  O      -3.839661     -2.965557      3.960506
  C      -3.284115     -3.027130      1.620656
  C      -3.872928     -1.648555      1.442722
  C      -5.253283     -1.455639      1.221340
  C      -5.733205     -0.164174      1.156305
  N      -4.934897      0.897627      1.346549
  C      -3.602882      0.773446      1.629253
  C      -3.052062     -0.538782      1.602350
  C      -1.112257     -3.323284      4.709837
  C      -7.633654     -7.139787     12.194081
  C      -7.742154     -7.326108     10.693437
  O      -7.951266     -8.414346     10.166932
  N      -7.582268     -6.150634      9.982663
  C      -7.634370     -5.940408      8.596974
  C      -7.878807     -6.969813      7.666652
  C      -7.916273     -6.673154      6.308448
  C      -7.720063     -5.371311      5.869158
  F      -7.765746     -5.158722      4.526195
  C      -7.475000     -4.315942      6.762020
  C      -7.252878     -2.879224      6.401435
  O      -6.933246     -2.076558      7.272270
  C      -7.410582     -2.458213      4.945645
  C      -7.220752     -0.992118      4.681619
  C      -8.278140     -0.160781      4.294788
  C      -7.990240      1.166175      3.978094
  N      -6.768006      1.705926      4.036120
  C      -5.747699      0.924773      4.455195
  C      -5.949029     -0.437083      4.773343
  C      -7.433766     -4.639575      8.128167
  H     -11.498494      1.632857      7.010631
  H     -11.906079      1.882461      8.720399
  H     -12.117921      3.222261      7.554253
  H      -9.541468      0.910794      8.348461
  H      -7.419833     -0.055718      8.000307
  H      -4.991953      0.086143      8.357614
  H      -5.054843      6.645617      9.237488
  H      -6.729901      6.016836      9.136483
  H      -7.656643      5.156431      7.069693
  H      -7.240507      4.084213      4.830676
  H      -3.388825      5.863878      7.395980
  H      -7.861646      4.029142      9.293174
  H       2.543517     -1.914707      7.859087
  H       1.267205     -0.867807      8.545534
  H       1.276241     -2.625445      8.878403
  H       1.511171     -3.876688      6.670733
  H       1.769485     -5.141653      4.738150
  H       0.733490     -6.076537      2.671348
  H      -2.355726     -3.121338      1.046261
  H      -3.982568     -3.804368      1.275829
  H      -5.929864     -2.299300      1.099627
  H      -6.784749      0.051533      0.959425
  H      -1.990192     -0.678701      1.800563
  H      -1.655349     -2.577742      5.284249
  H      -7.776326     -8.109481     12.679849
  H      -6.647496     -6.737651     12.469189
  H      -8.395382     -6.435144     12.558942
  H      -7.411847     -5.315204     10.536433
  H      -8.034207     -7.985557      8.019450
  H      -8.099143     -7.457085      5.573295
  H      -8.396046     -2.802548      4.596014
  H      -6.673367     -3.034348      4.361130
  H      -9.297592     -0.538918      4.207855
  H      -8.792347      1.834969      3.649448
  H      -5.119320     -1.084243      5.036122
  H      -7.235964     -3.820070      8.822636
  N      -4.796688      3.864606      2.167228
  N      -5.086996      3.370233      0.886443
  H      -5.921721      3.840911      0.511018
  H      -4.300011      3.556383      0.251035
  H      -5.219294      1.996492      1.114275
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.115858605701
  N      -3.030587      4.700120      4.762695
  Mo     -3.882382      3.211988      3.540742
  N      -4.503202      1.524411      4.514541
  C      -3.457971      0.750668      5.191103
  C      -2.277273      1.635066      5.551431
  N      -1.829353      2.384990      4.342767
  C      -0.942896      3.545482      4.656723
  C      -1.718306      4.624539      5.381490
  C      -1.107403      1.483459      3.401439
  C      -1.516380      1.862782      1.993824
  N      -2.968031      1.897846      1.930192
  H      -1.173073      5.581421      5.315347
  H      -1.810957      4.382075      6.455451
  H      -0.585812      3.925755      3.689401
  H      -0.071378      3.205556      5.241094
  H      -1.080880      1.179422      1.247008
  H      -1.130900      2.868254      1.758060
  H      -1.397852      0.449724      3.616101
  H      -0.023122      1.570317      3.575395
  H      -3.851505      0.317879      6.121937
  H      -3.134958     -0.097795      4.556922
  H      -2.583415      2.366710      6.311468
  H      -1.448547      1.032228      5.959277
  C     -11.417298      2.317036      7.836664
  C     -10.013829      2.822371      8.106797
  O      -9.704514      4.010937      8.029783
  N      -9.123567      1.827017      8.451136
  C      -7.739019      1.954438      8.671998
  C      -6.922023      0.839750      8.431179
  C      -5.546384      0.921510      8.621479
  C      -4.986030      2.121532      9.040507
  F      -3.633719      2.203494      9.136558
  C      -5.771724      3.252018      9.291068
  C      -5.150872      4.558744      9.659029
  O      -4.246714      4.641256     10.475169
  C      -5.633705      5.794976      8.880641
  C      -5.506460      5.537353      7.401918
  C      -6.623248      5.109967      6.655676
  C      -6.423101      4.525210      5.407774
  N      -5.193516      4.419035      4.900044
  C      -4.124554      4.975627      5.526240
  C      -4.235982      5.523083      6.814858
  C      -7.158063      3.148056      9.108087
  C       1.385710     -1.717403      8.163271
  C       0.533733     -1.955412      6.935001
  O      -0.249943     -1.116296      6.486535
  N       0.713363     -3.195425      6.361759
  C       0.101627     -3.704023      5.201247
  C       0.783015     -4.699590      4.478757
  C       0.235847     -5.243944      3.321786
  C      -0.990233     -4.767889      2.872270
  F      -1.517004     -5.305913      1.741826
  C      -1.707873     -3.797164      3.577489
  C      -3.046328     -3.281349      3.148439
  O      -3.885145     -2.978477      3.981357
  C      -3.303438     -3.051742      1.647257
  C      -3.885386     -1.671098      1.456815
  C      -5.269588     -1.476332      1.241341
  C      -5.746657     -0.186119      1.166594
  N      -4.933337      0.870148      1.343875
  C      -3.597688      0.751433      1.620606
  C      -3.057654     -0.566258      1.599860
  C      -1.155423     -3.280993      4.760233
  C      -7.605205     -7.202359     12.138193
  C      -7.749242     -7.368086     10.637854
  O      -7.986733     -8.446490     10.101393
  N      -7.585908     -6.186084      9.938055
  C      -7.662378     -5.958355      8.556027
  C      -7.942484     -6.973106      7.618773
  C      -8.002427     -6.659691      6.264810
  C      -7.793308     -5.355565      5.836689
  F      -7.862705     -5.126575      4.497559
  C      -7.511976     -4.315055      6.736668
  C      -7.269347     -2.877921      6.388244
  O      -6.919821     -2.091780      7.263326
  C      -7.450519     -2.437685      4.941619
  C      -7.244826     -0.973227      4.679023
  C      -8.297935     -0.133081      4.297579
  C      -7.998916      1.190753      3.972965
  N      -6.771715      1.720482      4.023159
  C      -5.757166      0.933240      4.446514
  C      -5.967559     -0.427408      4.766419
  C      -7.449516     -4.655629      8.098048
  H     -11.417999      1.570149      7.028562
  H     -11.836818      1.837942      8.733774
  H     -12.049181      3.163156      7.550673
  H      -9.466356      0.872200      8.383561
  H      -7.345310     -0.094305      8.059528
  H      -4.914921      0.054848      8.417408
  H      -5.015264      6.633550      9.224726
  H      -6.686687      5.987303      9.138510
  H      -7.627447      5.129309      7.078036
  H      -7.228693      4.069474      4.832833
  H      -3.359458      5.860467      7.368834
  H      -7.795653      4.008756      9.289556
  H       2.456408     -1.773536      7.915476
  H       1.162185     -0.724848      8.565500
  H       1.182258     -2.476090      8.933160
  H       1.457323     -3.769118      6.751360
  H       1.757855     -5.049270      4.825576
  H       0.749544     -6.025870      2.762467
  H      -2.371208     -3.150849      1.079901
  H      -4.005609     -3.826842      1.306118
  H      -5.949181     -2.319234      1.131883
  H      -6.795773      0.039147      0.972635
  H      -1.994850     -0.708711      1.791553
  H      -1.714617     -2.538193      5.323113
  H      -7.752008     -8.175806     12.615556
  H      -6.606866     -6.818345     12.395900
  H      -8.348389     -6.490823     12.527942
  H      -7.390724     -5.360434     10.498432
  H      -8.107974     -7.990583      7.962768
  H      -8.213523     -7.431588      5.524114
  H      -8.446200     -2.766216      4.606060
  H      -6.727950     -3.017104      4.341303
  H      -9.321397     -0.502946      4.216922
  H      -8.795664      1.865935      3.643916
  H      -5.141729     -1.080722      5.029638
  H      -7.224032     -3.847897      8.798221
  N      -4.805074      3.837133      2.143723
  N      -5.089049      3.361652      0.860410
  H      -5.928706      3.832854      0.498315
  H      -4.304145      3.565573      0.228287
  H      -5.218846      1.894361      1.107621
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.115460748682
  N      -3.034619      4.657709      4.735472
  Mo     -3.894049      3.170586      3.519240
  N      -4.496361      1.485291      4.504962
  C      -3.431966      0.718554      5.164536
  C      -2.258775      1.614399      5.515242
  N      -1.821577      2.366719      4.304173
  C      -0.936364      3.527892      4.607369
  C      -1.716796      4.596427      5.340499
  C      -1.095524      1.475673      3.359947
  C      -1.521394      1.852569      1.956877
  N      -2.974948      1.863180      1.903800
  H      -1.179679      5.557681      5.268370
  H      -1.800598      4.352203      6.415232
  H      -0.587594      3.916000      3.640072
  H      -0.057441      3.195611      5.184570
  H      -1.082394      1.166224      1.212233
  H      -1.157835      2.863108      1.709583
  H      -1.371325      0.436566      3.574029
  H      -0.008580      1.573040      3.517440
  H      -3.809098      0.283473      6.104170
  H      -3.112379     -0.127067      4.525946
  H      -2.567231      2.342716      6.279107
  H      -1.426944      1.013184      5.919308
  C     -11.445408      2.401086      7.987332
  C     -10.028358      2.887423      8.225293
  O      -9.697732      4.072202      8.133220
  N      -9.145010      1.880804      8.557439
  C      -7.754780      1.986589      8.751395
  C      -6.964891      0.850025      8.514476
  C      -5.579673      0.903876      8.672617
  C      -4.986346      2.099700      9.059084
  F      -3.631444      2.155261      9.127934
  C      -5.747593      3.250575      9.307296
  C      -5.106299      4.557307      9.642160
  O      -4.188500      4.648179     10.445123
  C      -5.614223      5.785891      8.863718
  C      -5.504345      5.493852      7.389121
  C      -6.624211      5.053421      6.652481
  C      -6.431871      4.461535      5.406115
  N      -5.206865      4.358045      4.884710
  C      -4.135296      4.922765      5.506385
  C      -4.238341      5.473270      6.791572
  C      -7.140422      3.176555      9.155412
  C       1.452754     -1.570288      8.155831
  C       0.592876     -1.851845      6.941641
  O      -0.235318     -1.047828      6.499205
  N       0.819300     -3.089209      6.371520
  C       0.217537     -3.627732      5.216344
  C       0.923151     -4.608279      4.492480
  C       0.380308     -5.173780      3.341160
  C      -0.861363     -4.733110      2.897261
  F      -1.380311     -5.289470      1.771924
  C      -1.600263     -3.776028      3.602221
  C      -2.948168     -3.289989      3.174464
  O      -3.784624     -2.976637      4.011025
  C      -3.225686     -3.087251      1.671199
  C      -3.841085     -1.723453      1.471710
  C      -5.234930     -1.567576      1.269160
  C      -5.743012     -0.288809      1.189137
  N      -4.935951      0.782037      1.352043
  C      -3.588381      0.700131      1.615061
  C      -3.031794     -0.606462      1.594365
  C      -1.055103     -3.242416      4.781517
  C      -7.657574     -7.268444     12.091757
  C      -7.849025     -7.412033     10.593177
  O      -8.133309     -8.478238     10.046454
  N      -7.671134     -6.226416      9.901185
  C      -7.774911     -5.984083      8.522381
  C      -8.106805     -6.984516      7.582043
  C      -8.191019     -6.657353      6.231267
  C      -7.953805     -5.353706      5.809719
  F      -8.050352     -5.108651      4.475099
  C      -7.619800     -4.329301      6.712524
  C      -7.338993     -2.894624      6.371867
  O      -6.963956     -2.124087      7.252847
  C      -7.523225     -2.434635      4.932614
  C      -7.274060     -0.975416      4.671660
  C      -8.317498     -0.113242      4.306975
  C      -7.991139      1.207966      3.976811
  N      -6.754287      1.715223      4.016512
  C      -5.751601      0.907806      4.437750
  C      -5.981321     -0.452963      4.748989
  C      -7.536525     -4.683982      8.069876
  H     -11.469908      1.649460      7.182524
  H     -11.852458      1.933947      8.897503
  H     -12.072131      3.254278      7.709013
  H      -9.503836      0.930347      8.507360
  H      -7.415860     -0.081666      8.171895
  H      -4.967102      0.017630      8.472736
  H      -4.992909      6.636841      9.173024
  H      -6.664850      5.978568      9.133802
  H      -7.627020      5.078369      7.079499
  H      -7.243941      4.002423      4.842856
  H      -3.357781      5.818372      7.335492
  H      -7.754146      4.055551      9.335174
  H       2.522352     -1.582005      7.889518
  H       1.192822     -0.584689      8.556223
  H       1.291754     -2.334676      8.932455
  H       1.590413     -3.629827      6.757306
  H       1.911120     -4.930109      4.832885
  H       0.910867     -5.944862      2.780412
  H      -2.298069     -3.174781      1.091121
  H      -3.916696     -3.881320      1.349136
  H      -5.894389     -2.429584      1.175063
  H      -6.793267     -0.072290      1.002220
  H      -1.963528     -0.730520      1.771551
  H      -1.632638     -2.511983      5.343588
  H      -7.819052     -8.243011     12.563500
  H      -6.639327     -6.916457     12.323839
  H      -8.370506     -6.539470     12.509681
  H      -7.436135     -5.412470     10.465484
  H      -8.293727     -8.001204      7.920735
  H      -8.444091     -7.416587      5.488221
  H      -8.531489     -2.727452      4.599888
  H      -6.816309     -3.032370      4.329175
  H      -9.350315     -0.465280      4.240515
  H      -8.774713      1.902168      3.652495
  H      -5.159261     -1.123336      5.002615
  H      -7.272469     -3.888602      8.772927
  N      -4.843402      3.807473      2.128939
  N      -5.091392      3.418950      0.814701
  H      -5.917011      3.921414      0.469646
  H      -4.283062      3.642999      0.216711
  H      -5.255380      1.837672      1.006849
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.106186587361
  N      -3.033656      4.636327      4.709842
  Mo     -3.902150      3.145976      3.509817
  N      -4.485113      1.462537      4.494685
  C      -3.407069      0.704686      5.144122
  C      -2.241346      1.613727      5.491941
  N      -1.810360      2.367084      4.279190
  C      -0.926950      3.529339      4.570601
  C      -1.711848      4.592084      5.305183
  C      -1.083713      1.476927      3.337012
  C      -1.525317      1.842473      1.937877
  N      -2.982514      1.841636      1.893829
  H      -1.184594      5.558016      5.222513
  H      -1.789717      4.352716      6.381571
  H      -0.587713      3.920880      3.601230
  H      -0.041138      3.206840      5.142029
  H      -1.086665      1.151505      1.195794
  H      -1.178916      2.855644      1.677363
  H      -1.349164      0.435525      3.556055
  H       0.005637      1.580584      3.476812
  H      -3.771418      0.265902      6.089542
  H      -3.086294     -0.138726      4.504347
  H      -2.554635      2.336944      6.259173
  H      -1.409590      1.012195      5.896002
  C     -11.463467      2.496848      8.109298
  C     -10.033991      2.960666      8.319038
  O      -9.680262      4.140029      8.213605
  N      -9.160899      1.942014      8.642951
  C      -7.766107      2.027813      8.812876
  C      -6.999121      0.875330      8.573600
  C      -5.607349      0.906650      8.706271
  C      -4.987632      2.098096      9.069399
  F      -3.632442      2.132604      9.115507
  C      -5.727061      3.265377      9.319059
  C      -5.069406      4.574504      9.632322
  O      -4.134237      4.667401     10.416478
  C      -5.594700      5.799624      8.851834
  C      -5.500914      5.477297      7.380430
  C      -6.622555      5.027623      6.653860
  C      -6.434974      4.427525      5.411614
  N      -5.215141      4.323317      4.878406
  C      -4.139558      4.894049      5.492805
  C      -4.237289      5.450108      6.773377
  C      -7.124798      3.213161      9.194842
  C       1.467033     -1.487964      8.171146
  C       0.610119     -1.788441      6.959234
  O      -0.237163     -1.001553      6.516563
  N       0.861605     -3.023546      6.389838
  C       0.271183     -3.576508      5.234039
  C       0.994980     -4.546443      4.511025
  C       0.459900     -5.123459      3.360329
  C      -0.789481     -4.705824      2.915645
  F      -1.298969     -5.274437      1.792056
  C      -1.545476     -3.758557      3.618487
  C      -2.899187     -3.296004      3.189314
  O      -3.743456     -2.992812      4.025654
  C      -3.182827     -3.103673      1.684299
  C      -3.821804     -1.752031      1.476795
  C      -5.219063     -1.624492      1.274556
  C      -5.748600     -0.354378      1.181891
  N      -4.949430      0.730241      1.337286
  C      -3.593723      0.671335      1.608056
  C      -3.026874     -0.626054      1.591447
  C      -1.009249     -3.214145      4.798129
  C      -7.693669     -7.319624     12.034467
  C      -7.902918     -7.446667     10.536447
  O      -8.210689     -8.504290      9.979504
  N      -7.713424     -6.258192      9.851814
  C      -7.826558     -6.005577      8.475002
  C      -8.183624     -6.996323      7.530426
  C      -8.275810     -6.658781      6.181913
  C      -8.021486     -5.354649      5.767038
  F      -8.127071     -5.097339      4.435519
  C      -7.662130     -4.341555      6.673794
  C      -7.360022     -2.907077      6.340598
  O      -6.967792     -2.147123      7.225836
  C      -7.548357     -2.433694      4.906433
  C      -7.278265     -0.977073      4.653100
  C      -8.317356     -0.104701      4.297112
  C      -7.977573      1.217770      3.968533
  N      -6.736757      1.715375      4.005459
  C      -5.741088      0.893769      4.423090
  C      -5.977921     -0.465159      4.728628
  C      -7.572247     -4.706864      8.028167
  H     -11.511470      1.740399      7.308993
  H     -11.860820      2.043815      9.031381
  H     -12.082088      3.357758      7.835668
  H      -9.535220      0.996500      8.606787
  H      -7.471523     -0.053479      8.249850
  H      -5.008295      0.008780      8.508050
  H      -4.968289      6.659456      9.126023
  H      -6.639914      5.999077      9.138010
  H      -7.624353      5.057633      7.084101
  H      -7.253068      3.965766      4.859071
  H      -3.354045      5.804146      7.307771
  H      -7.719089      4.104502      9.379065
  H       2.536393     -1.477844      7.899587
  H       1.187906     -0.506827      8.571378
  H       1.321890     -2.255945      8.948553
  H       1.643894     -3.547746      6.776769
  H       1.989092     -4.851522      4.851149
  H       1.003186     -5.886965      2.800127
  H      -2.253800     -3.179364      1.102952
  H      -3.863229     -3.909164      1.366650
  H      -5.861678     -2.500728      1.187352
  H      -6.797460     -0.144141      0.989674
  H      -1.956836     -0.737132      1.768157
  H      -1.601637     -2.493026      5.357563
  H      -7.865712     -8.295508     12.500519
  H      -6.665991     -6.986379     12.257338
  H      -8.392285     -6.582735     12.464913
  H      -7.459280     -5.452211     10.420292
  H      -8.383857     -8.012979      7.863264
  H      -8.548779     -7.409080      5.435583
  H      -8.562930     -2.704555      4.574312
  H      -6.847263     -3.038228      4.301336
  H      -9.353891     -0.450175      4.234643
  H      -8.753750      1.922721      3.647683
  H      -5.155057     -1.141165      4.976324
  H      -7.289329     -3.919956      8.734660
  N      -4.854830      3.775492      2.114626
  N      -5.158192      3.297359      0.860541
  H      -5.999424      3.763016      0.527800
  H      -4.379250      3.525965      0.226256
  H      -5.212664      1.643444      1.216573
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.116106017222
  N      -3.040290      4.617239      4.703331
  Mo     -3.915470      3.134178      3.502978
  N      -4.494546      1.451975      4.489434
  C      -3.412521      0.692679      5.128994
  C      -2.246324      1.599344      5.474406
  N      -1.815582      2.352314      4.261288
  C      -0.929110      3.514841      4.547581
  C      -1.711936      4.577419      5.287521
  C      -1.090950      1.463747      3.316712
  C      -1.537485      1.833902      1.920071
  N      -2.993151      1.828858      1.885593
  H      -1.189730      5.545672      5.200688
  H      -1.782284      4.336948      6.364232
  H      -0.596868      3.908519      3.576479
  H      -0.039273      3.194008      5.113690
  H      -1.101528      1.143591      1.175802
  H      -1.196098      2.848170      1.658160
  H      -1.352973      0.421158      3.533778
  H      -0.000742      1.568136      3.448219
  H      -3.770628      0.252344      6.075720
  H      -3.094723     -0.149023      4.485244
  H      -2.556365      2.321280      6.244193
  H      -1.417504      0.992354      5.877248
  C     -11.448156      2.521963      8.136471
  C     -10.014540      2.973762      8.343504
  O      -9.651163      4.151076      8.242197
  N      -9.147948      1.946355      8.658053
  C      -7.752305      2.020708      8.825724
  C      -6.994236      0.863249      8.583189
  C      -5.601554      0.885732      8.710957
  C      -4.971955      2.072162      9.072387
  F      -3.617223      2.097386      9.112578
  C      -5.702320      3.244096      9.326174
  C      -5.039010      4.551300      9.636931
  O      -4.096291      4.641125     10.412746
  C      -5.571388      5.779036      8.864323
  C      -5.490320      5.457165      7.392659
  C      -6.617897      5.014119      6.670898
  C      -6.438635      4.416741      5.425361
  N      -5.222837      4.309358      4.884417
  C      -4.141193      4.875106      5.494972
  C      -4.229198      5.425935      6.777582
  C      -7.101003      3.200507      9.207114
  C       1.450213     -1.420948      8.179485
  C       0.597121     -1.743509      6.970506
  O      -0.264187     -0.974266      6.523623
  N       0.867935     -2.977384      6.407909
  C       0.286551     -3.544464      5.254359
  C       1.021797     -4.510566      4.537789
  C       0.494769     -5.098878      3.388563
  C      -0.757272     -4.695456      2.938178
  F      -1.257880     -5.273714      1.815598
  C      -1.523686     -3.751590      3.634440
  C      -2.878227     -3.299431      3.197552
  O      -3.721544     -2.982654      4.029263
  C      -3.160303     -3.120210      1.689948
  C      -3.807360     -1.772823      1.474705
  C      -5.205968     -1.655607      1.273372
  C      -5.744932     -0.389294      1.181133
  N      -4.949917      0.699641      1.333214
  C      -3.595217      0.652870      1.604923
  C      -3.019901     -0.641307      1.586694
  C      -0.996258     -3.197680      4.813687
  C      -7.707524     -7.330850     12.027449
  C      -7.923308     -7.455188     10.530460
  O      -8.235208     -8.511353      9.973300
  N      -7.735073     -6.265703      9.846404
  C      -7.851114     -6.010519      8.470088
  C      -8.211306     -6.998955      7.524626
  C      -8.306521     -6.658412      6.176944
  C      -8.051589     -5.353789      5.763514
  F      -8.161175     -5.093524      4.433166
  C      -7.688718     -4.343306      6.670853
  C      -7.384662     -2.908624      6.339172
  O      -6.999705     -2.148536      7.227520
  C      -7.564419     -2.435673      4.903292
  C      -7.291431     -0.980258      4.646824
  C      -8.328821     -0.105790      4.290900
  C      -7.985592      1.216217      3.960113
  N      -6.743898      1.711635      3.996809
  C      -5.751217      0.887364      4.417249
  C      -5.990665     -0.470586      4.721750
  C      -7.596825     -4.711426      8.024409
  H     -11.503789      1.770796      7.331569
  H     -11.844619      2.066327      9.057826
  H     -12.061950      3.388969      7.870268
  H      -9.529197      1.003921      8.619334
  H      -7.471884     -0.063527      8.260955
  H      -5.010513     -0.016797      8.510664
  H      -4.941457      6.638690      9.129063
  H      -6.613193      5.978969      9.162477
  H      -7.618381      5.047944      7.105237
  H      -7.262929      3.960306      4.876633
  H      -3.341246      5.775772      7.308087
  H      -7.688376      4.095570      9.394272
  H       2.518291     -1.394812      7.905455
  H       1.155877     -0.442263      8.574373
  H       1.318619     -2.186113      8.961780
  H       1.657545     -3.487225      6.797619
  H       2.018257     -4.804175      4.881529
  H       1.046713     -5.859945      2.832852
  H      -2.230544     -3.193520      1.109643
  H      -3.837517     -3.930365      1.377988
  H      -5.842164     -2.536631      1.188988
  H      -6.795750     -0.183509      0.991539
  H      -1.948656     -0.744435      1.762482
  H      -1.597182     -2.479498      5.368123
  H      -7.879004     -8.306937     12.493745
  H      -6.678556     -6.999629     12.245248
  H      -8.403247     -6.593759     12.461276
  H      -7.477507     -5.461641     10.414764
  H      -8.412129     -8.016054      7.855958
  H      -8.582883     -7.406461      5.430120
  H      -8.576799     -2.704438      4.564582
  H      -6.857546     -3.040921      4.305298
  H      -9.365517     -0.449554      4.227740
  H      -8.759206      1.922527      3.635971
  H      -5.168472     -1.147762      4.968535
  H      -7.312308     -3.926113      8.731703
  N      -4.894102      3.757814      2.129551
  N      -5.152289      3.382805      0.827823
  H      -5.974219      3.879582      0.492073
  H      -4.339166      3.608427      0.236124
  H      -5.269039      1.698999      1.105470
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.111652749872
  N      -3.029034      4.669121      4.782949
  Mo     -3.897114      3.209628      3.538407
  N      -4.538717      1.513237      4.487723
  C      -3.502263      0.727328      5.162423
  C      -2.334406      1.608570      5.556262
  N      -1.852743      2.358171      4.360223
  C      -0.950993      3.501011      4.687275
  C      -1.721944      4.584167      5.409283
  C      -1.119297      1.459095      3.426762
  C      -1.501219      1.858212      2.013391
  N      -2.952901      1.893755      1.930462
  H      -1.169335      5.537892      5.349599
  H      -1.826901      4.336500      6.481318
  H      -0.578755      3.886037      3.727162
  H      -0.088378      3.149435      5.278301
  H      -1.055109      1.172671      1.274256
  H      -1.117710      2.864919      1.782313
  H      -1.418993      0.422979      3.625530
  H      -0.035315      1.532948      3.608032
  H      -3.906371      0.279959      6.085243
  H      -3.168444     -0.113379      4.524909
  H      -2.657416      2.334860      6.314986
  H      -1.524943      0.993229      5.983405
  C     -11.384730      2.259505      7.970330
  C      -9.981818      2.779195      8.214947
  O      -9.691199      3.975819      8.169044
  N      -9.064482      1.787644      8.497575
  C      -7.675830      1.928278      8.685869
  C      -6.856810      0.824150      8.406602
  C      -5.475508      0.912522      8.558549
  C      -4.913704      2.110630      8.984166
  F      -3.562277      2.198379      9.047239
  C      -5.701503      3.233759      9.272207
  C      -5.090446      4.549952      9.647614
  O      -4.167148      4.642183     10.441144
  C      -5.631312      5.782596      8.895163
  C      -5.512956      5.495037      7.421693
  C      -6.629611      5.080768      6.671748
  C      -6.430112      4.511240      5.419039
  N      -5.202370      4.398091      4.904753
  C      -4.131764      4.930772      5.548011
  C      -4.240358      5.463807      6.838980
  C      -7.092821      3.121989      9.124843
  C       1.242406     -1.685809      8.219162
  C       0.403881     -1.940484      6.985089
  O      -0.404446     -1.123315      6.539907
  N       0.628210     -3.170033      6.401578
  C       0.051381     -3.686038      5.224793
  C       0.771028     -4.657828      4.505984
  C       0.259248     -5.200769      3.331386
  C      -0.965600     -4.746486      2.859008
  F      -1.453241     -5.283408      1.710692
  C      -1.720779     -3.797344      3.557591
  C      -3.049958     -3.290874      3.098622
  O      -3.914246     -2.987934      3.911532
  C      -3.273948     -3.053552      1.593748
  C      -3.855299     -1.674408      1.408743
  C      -5.238078     -1.488712      1.180077
  C      -5.721676     -0.201984      1.117569
  N      -4.901987      0.848644      1.320796
  C      -3.566004      0.742041      1.615815
  C      -3.028355     -0.573718      1.575582
  C      -1.206811     -3.286971      4.761167
  C      -7.570504     -7.097273     12.180225
  C      -7.729758     -7.291274     10.684955
  O      -7.964089     -8.382132     10.169333
  N      -7.583431     -6.121120      9.960555
  C      -7.666699     -5.920531      8.573947
  C      -7.941337     -6.955116      7.655265
  C      -8.007878     -6.666189      6.295624
  C      -7.808835     -5.367615      5.843337
  F      -7.884872     -5.161139      4.500785
  C      -7.531679     -4.309319      6.723406
  C      -7.292593     -2.875866      6.349200
  O      -6.976114     -2.066121      7.217513
  C      -7.450216     -2.461882      4.891320
  C      -7.247946     -1.000463      4.611278
  C      -8.306384     -0.180705      4.199321
  C      -8.016005      1.144053      3.858085
  N      -6.799305      1.693113      3.929772
  C      -5.785510      0.922525      4.392450
  C      -5.979446     -0.436367      4.717264
  C      -7.465983     -4.625017      8.091051
  H     -11.394948      1.541366      7.135810
  H     -11.767473      1.743446      8.864287
  H     -12.040405      3.103438      7.732772
  H      -9.394908      0.829527      8.413687
  H      -7.284161     -0.110266      8.036526
  H      -4.837612      0.055565      8.328776
  H      -5.022857      6.641016      9.206870
  H      -6.680752      5.962276      9.174565
  H      -7.637267      5.117155      7.087083
  H      -7.242705      4.074661      4.839533
  H      -3.360461      5.791057      7.395392
  H      -7.731281      3.974381      9.339677
  H       2.315170     -1.705324      7.972842
  H       0.985327     -0.704207      8.629237
  H       1.058841     -2.458203      8.981047
  H       1.384781     -3.722756      6.796401
  H       1.747096     -4.989734      4.868713
  H       0.802397     -5.965157      2.774017
  H      -2.331036     -3.147750      1.042514
  H      -3.968988     -3.826863      1.231911
  H      -5.908963     -2.336791      1.052716
  H      -6.764602      0.042388      0.911441
  H      -1.966081     -0.722260      1.768984
  H      -1.795298     -2.559271      5.314925
  H      -7.703563     -8.062819     12.678555
  H      -6.571596     -6.700773     12.417635
  H      -8.316713     -6.385040     12.564072
  H      -7.388828     -5.284145     10.503852
  H      -8.098488     -7.968167      8.017148
  H      -8.217318     -7.452736      5.569250
  H      -8.434361     -2.799155      4.533739
  H      -6.703882     -3.047158      4.324855
  H      -9.322365     -0.568742      4.106992
  H      -8.812152      1.805053      3.496731
  H      -5.140676     -1.071930      5.002289
  H      -7.246133     -3.802767      8.776833
  N      -4.835335      3.853713      2.163809
  N      -5.036162      3.560964      0.795963
  H      -5.836624      4.113975      0.433065
  H      -4.195953      3.766252      0.233561
  H      -5.300069      1.899859      0.942786
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.118359939713
  N      -3.023995      4.676893      4.810326
  Mo     -3.889047      3.230613      3.550492
  N      -4.542645      1.527996      4.488700
  C      -3.517476      0.737594      5.173275
  C      -2.352057      1.617048      5.584073
  N      -1.855083      2.365729      4.394583
  C      -0.953939      3.504212      4.733298
  C      -1.725170      4.590335      5.449081
  C      -1.120143      1.461920      3.465210
  C      -1.489996      1.859674      2.046721
  N      -2.942271      1.908233      1.955052
  H      -1.170263      5.543004      5.393411
  H      -1.838227      4.343823      6.520307
  H      -0.572031      3.887693      3.776450
  H      -0.097829      3.147814      5.331029
  H      -1.044133      1.172193      1.310674
  H      -1.096779      2.863177      1.818051
  H      -1.427429      0.427421      3.663185
  H      -0.037927      1.529735      3.655545
  H      -3.932003      0.285926      6.089184
  H      -3.175156     -0.102106      4.539131
  H      -2.682200      2.342745      6.339269
  H      -1.548594      1.000655      6.020202
  C     -11.389249      2.236696      7.924264
  C      -9.992653      2.766429      8.178054
  O      -9.715217      3.964850      8.144171
  N      -9.067603      1.781008      8.454561
  C      -7.681137      1.932105      8.651421
  C      -6.852809      0.835843      8.371360
  C      -5.475480      0.933306      8.532438
  C      -4.926020      2.132897      8.968278
  F      -3.575680      2.228420      9.038906
  C      -5.721084      3.249381      9.257199
  C      -5.112488      4.564954      9.644227
  O      -4.188260      4.651366     10.434503
  C      -5.649578      5.802450      8.896663
  C      -5.520102      5.516817      7.423560
  C      -6.632063      5.112592      6.664629
  C      -6.424577      4.545327      5.413885
  N      -5.193370      4.424125      4.909575
  C      -4.126982      4.942719      5.564000
  C      -4.243056      5.476481      6.854594
  C      -7.110147      3.128066      9.099998
  C       1.186667     -1.778498      8.221591
  C       0.347071     -2.009085      6.984024
  O      -0.454405     -1.181656      6.552200
  N       0.563965     -3.230363      6.383203
  C      -0.012145     -3.727077      5.199367
  C       0.704332     -4.695307      4.474704
  C       0.196525     -5.221798      3.292460
  C      -1.022494     -4.755572      2.818699
  F      -1.506983     -5.278921      1.662940
  C      -1.776042     -3.809852      3.522790
  C      -3.099396     -3.289318      3.065029
  O      -3.967877     -2.992725      3.875696
  C      -3.311513     -3.031575      1.564422
  C      -3.876382     -1.645171      1.394127
  C      -5.253407     -1.440095      1.163064
  C      -5.721884     -0.148415      1.114889
  N      -4.897468      0.892597      1.330859
  C      -3.564331      0.766480      1.628383
  C      -3.038232     -0.554035      1.578264
  C      -1.264635     -3.314236      4.733316
  C      -7.520131     -7.051504     12.210323
  C      -7.662278     -7.260659     10.715998
  O      -7.871962     -8.359087     10.209807
  N      -7.530926     -6.094774      9.983431
  C      -7.604641     -5.906781      8.595131
  C      -7.851735     -6.952168      7.682723
  C      -7.910251     -6.674993      6.321026
  C      -7.730244     -5.377637      5.860350
  F      -7.796705     -5.182991      4.515317
  C      -7.481191     -4.307902      6.734137
  C      -7.265079     -2.874224      6.350735
  O      -6.971455     -2.052048      7.213802
  C      -7.406630     -2.476003      4.886612
  C      -7.224252     -1.012359      4.606198
  C      -8.289847     -0.208673      4.184406
  C      -8.017406      1.116759      3.841733
  N      -6.808780      1.681802      3.918440
  C      -5.786809      0.927046      4.387846
  C      -5.965231     -0.432002      4.719231
  C      -7.422648     -4.611479      8.104476
  H     -11.392125      1.527143      7.083254
  H     -11.770355      1.708670      8.811245
  H     -12.051156      3.076943      7.692948
  H      -9.389930      0.821050      8.361682
  H      -7.273038     -0.098974      7.993194
  H      -4.826962      0.086733      8.303161
  H      -5.039522      6.656276      9.216729
  H      -6.698133      5.988917      9.170886
  H      -7.641969      5.155107      7.072269
  H      -7.234056      4.115980      4.825372
  H      -3.366091      5.795458      7.419022
  H      -7.756712      3.973875      9.315039
  H       2.258776     -1.800967      7.975791
  H       0.935188     -0.802074      8.646025
  H       0.998699     -2.560173      8.971898
  H       1.316104     -3.793294      6.772207
  H       1.675480     -5.037053      4.839446
  H       0.738236     -5.983241      2.731146
  H      -2.366239     -3.129820      1.019282
  H      -4.009472     -3.794773      1.186940
  H      -5.933043     -2.278537      1.023257
  H      -6.762092      0.108358      0.907920
  H      -1.979140     -0.717477      1.774320
  H      -1.850252     -2.586219      5.288899
  H      -7.639997     -8.015132     12.714772
  H      -6.531513     -6.635010     12.453883
  H      -8.282064     -6.350396     12.582049
  H      -7.356118     -5.249813     10.521152
  H      -7.993905     -7.964487      8.051117
  H      -8.098348     -7.470678      5.599488
  H      -8.379374     -2.832316      4.517395
  H      -6.645548     -3.054004      4.333538
  H      -9.299247     -0.610678      4.087433
  H      -8.821320      1.764037      3.473686
  H      -5.119871     -1.052743      5.011038
  H      -7.224265     -3.780280      8.785282
  N      -4.790935      3.884042      2.156691
  N      -5.004433      3.527091      0.810175
  H      -5.807008      4.066916      0.423514
  H      -4.173468      3.728011      0.236321
  H      -5.230323      1.852994      1.039366
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.117749191882
  N      -3.026675      4.651687      4.707187
  Mo     -3.919673      3.177223      3.506871
  N      -4.521274      1.475910      4.477457
  C      -3.470318      0.703164      5.141913
  C      -2.298063      1.600877      5.504313
  N      -1.851754      2.336937      4.291012
  C      -0.949680      3.486923      4.581310
  C      -1.706891      4.580129      5.305384
  C      -1.147333      1.426473      3.349283
  C      -1.573456      1.803594      1.943087
  N      -3.028256      1.842092      1.898299
  H      -1.159628      5.533907      5.215188
  H      -1.783598      4.351844      6.383595
  H      -0.602760      3.858828      3.607148
  H      -0.071054      3.146052      5.153648
  H      -1.148475      1.110921      1.198353
  H      -1.196918      2.807334      1.689585
  H      -1.440249      0.394824      3.569650
  H      -0.058807      1.502677      3.499479
  H      -3.851130      0.262234      6.076826
  H      -3.144077     -0.143385      4.508833
  H      -2.610651      2.333232      6.260328
  H      -1.472682      0.999683      5.921479
  C     -11.373673      2.478925      8.114256
  C      -9.949457      2.950361      8.323364
  O      -9.616857      4.132874      8.251642
  N      -9.063890      1.933294      8.608315
  C      -7.669664      2.031863      8.768797
  C      -6.892150      0.896470      8.500339
  C      -5.507777      0.942739      8.627619
  C      -4.900990      2.131768      9.015997
  F      -3.544851      2.178292      9.052296
  C      -5.647585      3.283892      9.292066
  C      -4.991752      4.589053      9.626995
  O      -4.046600      4.671609     10.392571
  C      -5.533026      5.820492      8.870771
  C      -5.450099      5.510593      7.396919
  C      -6.581509      5.081229      6.680827
  C      -6.408473      4.488690      5.436294
  N      -5.194123      4.374778      4.890499
  C      -4.108591      4.915286      5.500955
  C      -4.192306      5.470329      6.786691
  C      -7.042540      3.214728      9.171072
  C       1.179540     -1.509306      8.305185
  C       0.367208     -1.796529      7.061001
  O      -0.468108     -1.013590      6.606534
  N       0.650688     -3.015116      6.480246
  C       0.111538     -3.554312      5.298447
  C       0.882802     -4.490980      4.586884
  C       0.406987     -5.058952      3.409996
  C      -0.835204     -4.666383      2.928696
  F      -1.289518     -5.231237      1.780082
  C      -1.639878     -3.753493      3.618993
  C      -2.991149     -3.317833      3.159534
  O      -3.870523     -3.066953      3.972893
  C      -3.230274     -3.098920      1.655627
  C      -3.864891     -1.746765      1.451963
  C      -5.252723     -1.613487      1.237004
  C      -5.777081     -0.345597      1.142191
  N      -4.999434      0.744768      1.307624
  C      -3.649545      0.683285      1.598094
  C      -3.074771     -0.614534      1.583893
  C      -1.159043     -3.215352      4.823991
  C      -7.633744     -7.301865     12.035759
  C      -7.806681     -7.447847     10.537175
  O      -8.072805     -8.515940      9.991836
  N      -7.635342     -6.263315      9.845930
  C      -7.726030     -6.025730      8.466924
  C      -8.037168     -7.030090      7.527447
  C      -8.109687     -6.707318      6.176505
  C      -7.881910     -5.404305      5.754096
  F      -7.965421     -5.162044      4.418113
  C      -7.568773     -4.375266      6.656060
  C      -7.300039     -2.940945      6.312296
  O      -6.950121     -2.159835      7.192357
  C      -7.479388     -2.488940      4.869614
  C      -7.262756     -1.022586      4.629385
  C      -8.316539     -0.181358      4.253049
  C      -8.015295      1.143592      3.930116
  N      -6.789327      1.673778      3.982018
  C      -5.775390      0.884842      4.409106
  C      -5.983693     -0.477725      4.723748
  C      -7.495990     -4.724762      8.014276
  H     -11.427969      1.746867      7.294980
  H     -11.758716      1.995368      9.023662
  H     -12.000865      3.341444      7.872002
  H      -9.428991      0.986233      8.548740
  H      -7.357702     -0.027500      8.155821
  H      -4.898606      0.065359      8.405705
  H      -4.906559      6.674731      9.155403
  H      -6.571162      6.020472      9.173043
  H      -7.575793      5.117499      7.123940
  H      -7.231867      4.037450      4.883747
  H      -3.302339      5.808229      7.316362
  H      -7.648541      4.092532      9.374166
  H       2.254936     -1.482808      8.072728
  H       0.875235     -0.540465      8.712333
  H       1.019984     -2.289407      9.064009
  H       1.425729     -3.535607      6.884792
  H       1.869373     -4.775344      4.958100
  H       0.990177     -5.796924      2.860098
  H      -2.285453     -3.167343      1.103735
  H      -3.891835     -3.903708      1.301039
  H      -5.894948     -2.485902      1.137226
  H      -6.826189     -0.145106      0.934245
  H      -2.008904     -0.727703      1.771880
  H      -1.787944     -2.519744      5.372484
  H      -7.788428     -8.277706     12.504793
  H      -6.624103     -6.938286     12.279441
  H      -8.358988     -6.583141     12.445859
  H      -7.414754     -5.445970     10.410025
  H      -8.217070     -8.046421      7.866889
  H      -8.346257     -7.470392      5.434380
  H      -8.475615     -2.803363      4.524032
  H      -6.756968     -3.071980      4.272164
  H      -9.339442     -0.554446      4.174467
  H      -8.809777      1.820166      3.598352
  H      -5.153273     -1.129180      4.978176
  H      -7.247317     -3.925584      8.716304
  N      -4.856917      3.800975      2.126560
  N      -5.098266      3.442885      0.825334
  H      -5.899067      3.956594      0.457265
  H      -4.275794      3.643404      0.246286
  H      -5.244548      1.795665      1.140348
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.121047333486
  N      -3.019107      4.684274      4.704116
  Mo     -3.908795      3.194517      3.509163
  N      -4.532739      1.504962      4.491063
  C      -3.486568      0.744316      5.180860
  C      -2.319068      1.644956      5.542454
  N      -1.854216      2.362046      4.322553
  C      -0.946418      3.508707      4.609993
  C      -1.704683      4.611652      5.315948
  C      -1.138985      1.437579      3.401762
  C      -1.538107      1.806322      1.987093
  N      -2.992006      1.845497      1.916381
  H      -1.149924      5.561009      5.223379
  H      -1.794185      4.393123      6.395265
  H      -0.585993      3.868965      3.636098
  H      -0.076601      3.167985      5.196112
  H      -1.099671      1.107875      1.255100
  H      -1.156561      2.808387      1.734402
  H      -1.441597      0.408173      3.627370
  H      -0.052389      1.509179      3.568219
  H      -3.879047      0.318991      6.118477
  H      -3.150194     -0.111985      4.565704
  H      -2.642265      2.390401      6.281927
  H      -1.500901      1.049609      5.980829
  C     -11.346784      2.420508      8.053779
  C      -9.934013      2.920800      8.279422
  O      -9.623239      4.110600      8.209348
  N      -9.031692      1.919633      8.573314
  C      -7.640428      2.040790      8.748400
  C      -6.842905      0.915058      8.493806
  C      -5.459512      0.983295      8.633112
  C      -4.874094      2.182843      9.019963
  F      -3.519335      2.249623      9.067415
  C      -5.640511      3.325233      9.283797
  C      -5.004837      4.641145      9.614132
  O      -4.064316      4.740197     10.385101
  C      -5.555400      5.860880      8.847154
  C      -5.462483      5.543045      7.376282
  C      -6.589766      5.107058      6.654239
  C      -6.408200      4.510761      5.412081
  N      -5.189734      4.399286      4.874348
  C      -4.107642      4.944659      5.490392
  C      -4.200512      5.503144      6.773815
  C      -7.033923      3.235202      9.150432
  C       1.099690     -1.589905      8.321818
  C       0.285569     -1.870179      7.076748
  O      -0.543781     -1.080379      6.621420
  N       0.557373     -3.091186      6.495357
  C       0.013857     -3.621186      5.310154
  C       0.772517     -4.567972      4.597496
  C       0.290481     -5.125486      3.417291
  C      -0.944294     -4.711967      2.934069
  F      -1.404871     -5.266146      1.782713
  C      -1.736513     -3.788093      3.624986
  C      -3.077681     -3.328906      3.156319
  O      -3.964099     -3.072699      3.961408
  C      -3.295868     -3.098077      1.649988
  C      -3.892970     -1.727693      1.454846
  C      -5.278725     -1.558696      1.236030
  C      -5.771797     -0.277795      1.147790
  N      -4.960326      0.786100      1.323412
  C      -3.616341      0.693625      1.617839
  C      -3.073191     -0.618319      1.597869
  C      -1.250068     -3.260290      4.832745
  C      -7.526880     -7.321520     12.029758
  C      -7.701563     -7.467908     10.530863
  O      -7.949730     -8.540286      9.983808
  N      -7.553543     -6.277838      9.841317
  C      -7.650106     -6.037196      8.462428
  C      -7.944823     -7.043575      7.519144
  C      -8.024010     -6.716963      6.168917
  C      -7.818616     -5.408329      5.750482
  F      -7.907091     -5.164116      4.415201
  C      -7.522738     -4.376906      6.656185
  C      -7.277494     -2.935940      6.318457
  O      -6.937628     -2.154730      7.202791
  C      -7.453638     -2.481902      4.875400
  C      -7.251001     -1.014018      4.629120
  C      -8.308887     -0.187523      4.228980
  C      -8.015627      1.138340      3.896114
  N      -6.795800      1.682451      3.960274
  C      -5.781077      0.908892      4.413786
  C      -5.980221     -0.452963      4.738032
  C      -7.443089     -4.730681      8.013447
  H     -11.375617      1.686374      7.234161
  H     -11.732773      1.929692      8.959826
  H     -11.988911      3.270369      7.803153
  H      -9.378965      0.966041      8.510608
  H      -7.290287     -0.018659      8.150025
  H      -4.834969      0.112776      8.420666
  H      -4.939628      6.724310      9.129033
  H      -6.598435      6.050528      9.141531
  H      -7.588115      5.143177      7.089977
  H      -7.227942      4.056327      4.855909
  H      -3.313592      5.844587      7.308465
  H      -7.654440      4.106027      9.341531
  H       2.175477     -1.572649      8.089125
  H       0.803901     -0.618513      8.729816
  H       0.932805     -2.369184      9.080398
  H       1.325121     -3.621107      6.900483
  H       1.754377     -4.868657      4.970516
  H       0.863410     -5.871624      2.865896
  H      -2.347659     -3.184873      1.105998
  H      -3.976168     -3.881881      1.283675
  H      -5.942486     -2.414478      1.128173
  H      -6.814528     -0.045103      0.937831
  H      -2.009957     -0.758974      1.786992
  H      -1.866861     -2.550377      5.378176
  H      -7.661993     -8.301096     12.498428
  H      -6.523102     -6.939415     12.270472
  H      -8.264489     -6.616895     12.443065
  H      -7.346026     -5.458526     10.406911
  H      -8.106900     -8.064658      7.854933
  H      -8.248218     -7.481523      5.423912
  H      -8.444608     -2.806631      4.524455
  H      -6.719914     -3.055907      4.282071
  H      -9.326838     -0.572680      4.139010
  H      -8.811418      1.803611      3.543481
  H      -5.144128     -1.094213      5.010461
  H      -7.207849     -3.929571      8.718559
  N      -4.837266      3.817219      2.116688
  N      -5.085607      3.444075      0.808579
  H      -5.873609      3.983949      0.436725
  H      -4.259362      3.621067      0.224520
  H      -5.312811      1.758046      1.130480
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.121378335132
  N      -2.990032      4.698035      4.731407
  Mo     -3.888393      3.221381      3.521347
  N      -4.538834      1.529523      4.493542
  C      -3.514259      0.754829      5.196364
  C      -2.338898      1.638828      5.568508
  N      -1.858278      2.350774      4.351623
  C      -0.937018      3.485797      4.648867
  C      -1.681198      4.600861      5.352419
  C      -1.153038      1.416555      3.429601
  C      -1.534290      1.794035      2.009304
  N      -2.985810      1.860628      1.930507
  H      -1.110298      5.541397      5.267200
  H      -1.778768      4.380540      6.430427
  H      -0.564579      3.839824      3.677240
  H      -0.076504      3.129415      5.239885
  H      -1.101852      1.092819      1.277993
  H      -1.130620      2.789121      1.763196
  H      -1.475745      0.392219      3.652025
  H      -0.067817      1.469507      3.607931
  H      -3.924350      0.332330      6.127255
  H      -3.180156     -0.105680      4.585849
  H      -2.657594      2.388622      6.304895
  H      -1.528792      1.036260      6.011168
  C     -11.275914      2.280262      7.934539
  C      -9.880147      2.812343      8.187366
  O      -9.603698      4.010261      8.147754
  N      -8.955653      1.829292      8.471840
  C      -7.570231      1.982078      8.668084
  C      -6.741809      0.882190      8.401615
  C      -5.365741      0.981939      8.566129
  C      -4.816099      2.186804      8.987602
  F      -3.464621      2.282020      9.058964
  C      -5.611116      3.306798      9.260079
  C      -5.002158      4.629045      9.623169
  O      -4.064380      4.727150     10.395652
  C      -5.550528      5.852864      8.861969
  C      -5.443001      5.550787      7.390027
  C      -6.567592      5.128909      6.658383
  C      -6.379304      4.543765      5.414026
  N      -5.157170      4.432883      4.885326
  C      -4.075768      4.961485      5.511978
  C      -4.176533      5.510755      6.799653
  C      -6.999643      3.182979      9.102691
  C       0.874193     -1.628335      8.370055
  C       0.084301     -1.891909      7.106511
  O      -0.725190     -1.091461      6.640478
  N       0.355610     -3.110619      6.523484
  C      -0.167617     -3.630094      5.325274
  C       0.603340     -4.574322      4.624923
  C       0.146524     -5.126218      3.433682
  C      -1.077036     -4.709575      2.926846
  F      -1.514464     -5.260708      1.765042
  C      -1.882491     -3.787935      3.603982
  C      -3.216798     -3.331337      3.111099
  O      -4.120814     -3.082118      3.898174
  C      -3.395410     -3.073429      1.605733
  C      -3.956268     -1.687418      1.427967
  C      -5.335398     -1.481381      1.210841
  C      -5.798653     -0.189540      1.146940
  N      -4.969023      0.852810      1.336206
  C      -3.630261      0.726156      1.622065
  C      -3.112528     -0.597555      1.588588
  C      -1.420917     -3.264874      4.823444
  C      -7.459865     -7.254363     12.077362
  C      -7.590595     -7.423417     10.576966
  O      -7.786135     -8.509290     10.039651
  N      -7.467283     -6.236725      9.877990
  C      -7.538522     -6.011924      8.495329
  C      -7.775699     -7.034443      7.555374
  C      -7.832717     -6.722083      6.201404
  C      -7.662226     -5.411841      5.775889
  F      -7.724553     -5.182936      4.436188
  C      -7.424721     -4.363451      6.678323
  C      -7.222717     -2.918646      6.332724
  O      -6.910882     -2.120763      7.211870
  C      -7.391677     -2.481948      4.883588
  C      -7.224398     -1.010898      4.638155
  C      -8.290725     -0.204695      4.221152
  C      -8.019558      1.123292      3.889354
  N      -6.809009      1.686541      3.960142
  C      -5.784939      0.929329      4.417817
  C      -5.966852     -0.429869      4.755553
  C      -7.364985     -4.702747      8.039887
  H     -11.277827      1.562324      7.100997
  H     -11.660236      1.761141      8.824877
  H     -11.936313      3.118415      7.693076
  H      -9.277587      0.868944      8.383911
  H      -7.162071     -0.055036      8.030129
  H      -4.717696      0.134036      8.345669
  H      -4.941834      6.714183      9.163652
  H      -6.595809      6.038429      9.148453
  H      -7.568029      5.165337      7.088246
  H      -7.194279      4.096352      4.846254
  H      -3.292287      5.840158      7.345583
  H      -7.646108      4.032287      9.301577
  H       1.954210     -1.619551      8.161544
  H       0.578507     -0.657653      8.778649
  H       0.685129     -2.410516      9.119348
  H       1.109919     -3.649738      6.941043
  H       1.576071     -4.877344      5.017640
  H       0.730047     -5.870844      2.892707
  H      -2.438509     -3.173304      1.081682
  H      -4.083721     -3.835553      1.210208
  H      -6.019804     -2.318483      1.090971
  H      -6.839738      0.064986      0.948127
  H      -2.053257     -0.763777      1.777568
  H      -2.048431     -2.557843      5.359881
  H      -7.571192     -8.233121     12.553235
  H      -6.478280     -6.833080     12.339571
  H      -8.231940     -6.573203     12.464268
  H      -7.303293     -5.405077     10.439154
  H      -7.910578     -8.056918      7.896922
  H      -8.011312     -7.500013      5.458886
  H      -8.368806     -2.836749      4.523798
  H      -6.640431     -3.039996      4.298015
  H      -9.300418     -0.605825      4.122990
  H      -8.825258      1.772650      3.530656
  H      -5.124147     -1.056276      5.040938
  H      -7.173481     -3.888582      8.742299
  N      -4.790444      3.861569      2.124613
  N      -5.017017      3.516616      0.792265
  H      -5.804079      4.064744      0.410278
  H      -4.183735      3.705217      0.220014
  H      -5.255073      1.842924      1.062968
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.122583175520
  N      -2.988268      4.713060      4.696057
  Mo     -3.897152      3.219688      3.507468
  N      -4.540344      1.531838      4.493554
  C      -3.509495      0.773829      5.208083
  C      -2.336475      1.668754      5.560914
  N      -1.863096      2.360386      4.329583
  C      -0.936625      3.496676      4.603977
  C      -1.672721      4.619202      5.304058
  C      -1.167283      1.413070      3.414900
  C      -1.552083      1.779130      1.993206
  N      -3.003865      1.846108      1.915416
  H      -1.100207      5.557153      5.203701
  H      -1.759612      4.409453      6.385024
  H      -0.572169      3.839931      3.625580
  H      -0.071226      3.145041      5.190527
  H      -1.121485      1.070626      1.267143
  H      -1.148282      2.771645      1.737750
  H      -1.494587      0.393076      3.648097
  H      -0.080785      1.462033      3.588516
  H      -3.915817      0.366252      6.147139
  H      -3.171919     -0.095574      4.611922
  H      -2.655714      2.431771      6.283829
  H      -1.523397      1.077163      6.012053
  C     -11.228660      2.301109      7.932822
  C      -9.832463      2.828716      8.193269
  O      -9.548284      4.024824      8.143050
  N      -8.915777      1.844063      8.496408
  C      -7.531379      1.990886      8.701049
  C      -6.708970      0.879837      8.462114
  C      -5.332802      0.973583      8.634768
  C      -4.776831      2.182745      9.036020
  F      -3.424962      2.269485      9.115445
  C      -5.566930      3.312881      9.281621
  C      -4.955228      4.639430      9.621324
  O      -4.022024      4.750664     10.398386
  C      -5.516741      5.854203      8.855395
  C      -5.420724      5.545850      7.383927
  C      -6.550438      5.114224      6.664333
  C      -6.371600      4.528631      5.418634
  N      -5.154520      4.428867      4.876287
  C      -4.068477      4.966316      5.491120
  C      -4.160207      5.513889      6.780380
  C      -6.955220      3.195797      9.116824
  C       0.774450     -1.589285      8.419663
  C       0.006553     -1.871383      7.146715
  O      -0.819788     -1.091914      6.671651
  N       0.314886     -3.081965      6.564811
  C      -0.183921     -3.606282      5.358305
  C       0.610825     -4.531404      4.658284
  C       0.172516     -5.085454      3.460394
  C      -1.055159     -4.688433      2.947056
  F      -1.474818     -5.240643      1.779234
  C      -1.881274     -3.784160      3.622903
  C      -3.219193     -3.348711      3.122435
  O      -4.130150     -3.114358      3.905398
  C      -3.394642     -3.091912      1.615777
  C      -3.963536     -1.708805      1.435712
  C      -5.346593     -1.514620      1.224253
  C      -5.818732     -0.227089      1.151014
  N      -4.991556      0.821370      1.330632
  C      -3.648450      0.708740      1.615765
  C      -3.126109     -0.613683      1.586926
  C      -1.438909     -3.260957      4.848779
  C      -7.455441     -7.300931     12.036950
  C      -7.590235     -7.458429     10.535513
  O      -7.786933     -8.540337      9.989456
  N      -7.468667     -6.266514      9.845185
  C      -7.542327     -6.032414      8.464142
  C      -7.782922     -7.049049      7.518149
  C      -7.842528     -6.728106      6.166113
  C      -7.670935     -5.415080      5.748749
  F      -7.736365     -5.177280      4.410882
  C      -7.429127     -4.372862      6.657375
  C      -7.222645     -2.926476      6.319789
  O      -6.915681     -2.132973      7.205203
  C      -7.399723     -2.480826      4.875271
  C      -7.229648     -1.009915      4.632280
  C      -8.292461     -0.202132      4.208195
  C      -8.015117      1.124272      3.872380
  N      -6.803399      1.684957      3.946720
  C      -5.783486      0.927878      4.414694
  C      -5.970951     -0.430673      4.755226
  C      -7.367776     -4.720715      8.016666
  H     -11.225675      1.572885      7.108076
  H     -11.624718      1.795027      8.825583
  H     -11.882017      3.139754      7.674543
  H      -9.242497      0.884465      8.417760
  H      -7.133448     -0.061275      8.106228
  H      -4.689706      0.116000      8.436390
  H      -4.913031      6.722820      9.146237
  H      -6.561678      6.032246      9.148961
  H      -7.546442      5.144083      7.104706
  H      -7.188797      4.072754      4.860657
  H      -3.272964      5.850806      7.316787
  H      -7.596804      4.053781      9.293448
  H       1.856337     -1.551190      8.223438
  H       0.448101     -0.627670      8.826611
  H       0.597759     -2.378096      9.165241
  H       1.076052     -3.605536      6.989788
  H       1.586115     -4.818411      5.056819
  H       0.773301     -5.816381      2.919485
  H      -2.435951     -3.186691      1.093795
  H      -4.078891     -3.856851      1.219090
  H      -6.025383     -2.357334      1.112604
  H      -6.860580      0.021372      0.952762
  H      -2.065145     -0.772669      1.771961
  H      -2.082538     -2.568020      5.384179
  H      -7.564260     -8.283493     12.505555
  H      -6.473463     -6.880344     12.299687
  H      -8.227445     -6.623669     12.431290
  H      -7.302948     -5.438961     10.412129
  H      -7.918911     -8.073542      7.853659
  H      -8.024334     -7.501014      5.418953
  H      -8.379227     -2.832565      4.518099
  H      -6.651312     -3.036771      4.284088
  H      -9.302807     -0.601172      4.105997
  H      -8.816908      1.774941      3.507454
  H      -5.133078     -1.059385      5.048660
  H      -7.173397     -3.911347      8.723963
  N      -4.809006      3.849712      2.114451
  N      -5.055657      3.510974      0.793522
  H      -5.837642      4.069523      0.424926
  H      -4.225956      3.687070      0.212970
  H      -5.304566      1.809739      1.107246
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.123420421090
  N      -2.982400      4.739132      4.655410
  Mo     -3.893609      3.227161      3.485999
  N      -4.537655      1.545278      4.488322
  C      -3.510662      0.805200      5.227085
  C      -2.344924      1.713500      5.568871
  N      -1.865848      2.377610      4.325404
  C      -0.933762      3.513968      4.578303
  C      -1.664729      4.651086      5.260395
  C      -1.175663      1.410165      3.428824
  C      -1.549715      1.760477      2.000629
  N      -3.000457      1.834155      1.908700
  H      -1.088592      5.584457      5.141216
  H      -1.748436      4.461038      6.345049
  H      -0.567043      3.839165      3.594727
  H      -0.069503      3.168649      5.170348
  H      -1.116823      1.039598      1.287713
  H      -1.138666      2.747259      1.735669
  H      -1.514344      0.396602      3.673581
  H      -0.089223      1.450963      3.606676
  H      -3.924801      0.416489      6.170750
  H      -3.163269     -0.075480      4.654074
  H      -2.673300      2.493198      6.269972
  H      -1.534045      1.136024      6.040820
  C     -11.212373      2.273464      7.993150
  C      -9.822134      2.818642      8.249073
  O      -9.553606      4.018843      8.201984
  N      -8.891024      1.845026      8.543287
  C      -7.507517      2.005693      8.739514
  C      -6.679147      0.895984      8.512766
  C      -5.302478      1.001162      8.677739
  C      -4.751513      2.219165      9.059223
  F      -3.399725      2.313838      9.134142
  C      -5.548142      3.348256      9.289554
  C      -4.943781      4.684195      9.602909
  O      -4.004528      4.814022     10.370244
  C      -5.514843      5.882922      8.818078
  C      -5.416815      5.559150      7.349401
  C      -6.545387      5.115859      6.632761
  C      -6.364972      4.524966      5.389825
  N      -5.148133      4.435170      4.845480
  C      -4.063612      4.981448      5.456839
  C      -4.156747      5.532154      6.744682
  C      -6.936610      3.220271      9.133944
  C       0.632655     -1.656508      8.507956
  C      -0.113504     -1.935343      7.221694
  O      -0.948796     -1.164344      6.745679
  N       0.225056     -3.131951      6.626703
  C      -0.248201     -3.643559      5.404338
  C       0.561768     -4.555695      4.704010
  C       0.142234     -5.097306      3.493091
  C      -1.080831     -4.700690      2.968220
  F      -1.483091     -5.243167      1.789727
  C      -1.919731     -3.807166      3.643116
  C      -3.251481     -3.369716      3.130627
  O      -4.174885     -3.154962      3.904234
  C      -3.413297     -3.105422      1.623793
  C      -3.974828     -1.718992      1.441844
  C      -5.358108     -1.522468      1.227154
  C      -5.825818     -0.233980      1.142999
  N      -4.993420      0.812901      1.319435
  C      -3.650047      0.698805      1.612099
  C      -3.134392     -0.626751      1.591317
  C      -1.496255     -3.297080      4.880584
  C      -7.344605     -7.328742     11.987157
  C      -7.497001     -7.476175     10.486331
  O      -7.689541     -8.556027      9.933844
  N      -7.397361     -6.277984      9.803544
  C      -7.489890     -6.035545      8.425047
  C      -7.734181     -7.048537      7.475806
  C      -7.813899     -6.719813      6.126531
  C      -7.658033     -5.402610      5.715457
  F      -7.744220     -5.156419      4.380473
  C      -7.412366     -4.364243      6.627510
  C      -7.218874     -2.914613      6.295663
  O      -6.908382     -2.124019      7.182821
  C      -7.405523     -2.464421      4.855036
  C      -7.232067     -0.994310      4.611009
  C      -8.289070     -0.184455      4.175136
  C      -8.002555      1.138643      3.831673
  N      -6.789609      1.695691      3.912245
  C      -5.776528      0.939064      4.397352
  C      -5.972222     -0.417476      4.742681
  C      -7.331625     -4.719829      7.983685
  H     -11.202838      1.547131      7.166686
  H     -11.598200      1.760264      8.886297
  H     -11.877675      3.104037      7.739483
  H      -9.207391      0.881747      8.466815
  H      -7.100312     -0.052275      8.173771
  H      -4.655418      0.143856      8.489819
  H      -4.919295      6.761018      9.096893
  H      -6.561598      6.056127      9.108747
  H      -7.540873      5.143587      7.073908
  H      -7.178768      4.059123      4.834767
  H      -3.271190      5.878500      7.277811
  H      -7.582837      4.076325      9.301749
  H       1.715977     -1.594326      8.325838
  H       0.282005     -0.707575      8.924529
  H       0.462500     -2.459489      9.239912
  H       0.986479     -3.651181      7.056562
  H       1.532405     -4.843423      5.113275
  H       0.753634     -5.819263      2.951994
  H      -2.451311     -3.203801      1.108395
  H      -4.098284     -3.865168      1.218717
  H      -6.038905     -2.363771      1.118291
  H      -6.864791      0.018443      0.938474
  H      -2.074922     -0.789235      1.781378
  H      -2.148073     -2.609934      5.412826
  H      -7.435237     -8.316159     12.449340
  H      -6.364569     -6.897879     12.240726
  H      -8.119868     -6.664286     12.396805
  H      -7.232268     -5.452904     10.374335
  H      -7.857998     -8.076119      7.806877
  H      -7.999978     -7.489437      5.377023
  H      -8.387589     -2.814399      4.502369
  H      -6.660779     -3.019482      4.258604
  H      -9.300132     -0.580341      4.066987
  H      -8.798404      1.790244      3.455645
  H      -5.140900     -1.047363      5.051137
  H      -7.135122     -3.913316      8.693645
  N      -4.800814      3.848280      2.086836
  N      -5.049712      3.531008      0.768335
  H      -5.823902      4.100655      0.412272
  H      -4.219120      3.707525      0.190158
  H      -5.305170      1.795870      1.105332
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.124280040098
  N      -2.967258      4.746002      4.624049
  Mo     -3.896864      3.224394      3.473457
  N      -4.543955      1.545294      4.486940
  C      -3.524234      0.809296      5.235659
  C      -2.355861      1.718738      5.566044
  N      -1.875369      2.366327      4.314836
  C      -0.931049      3.496175      4.549542
  C      -1.645544      4.650631      5.220460
  C      -1.198934      1.384202      3.423321
  C      -1.568599      1.733376      1.993689
  N      -3.018507      1.819906      1.895766
  H      -1.059585      5.575305      5.083661
  H      -1.722707      4.477077      6.308174
  H      -0.564826      3.805537      3.560753
  H      -0.067066      3.148841      5.141139
  H      -1.140019      1.005300      1.285382
  H      -1.147302      2.715061      1.726386
  H      -1.551585      0.375583      3.671265
  H      -0.111744      1.411040      3.600185
  H      -3.944406      0.435079      6.182836
  H      -3.180301     -0.080128      4.675739
  H      -2.682168      2.509180      6.256112
  H      -1.547277      1.144861      6.046691
  C     -11.116263      2.239176      7.931202
  C      -9.733471      2.790085      8.213999
  O      -9.471304      3.992456      8.182097
  N      -8.800981      1.819022      8.511997
  C      -7.421555      1.982501      8.729354
  C      -6.590085      0.870908      8.521804
  C      -5.215507      0.978616      8.702036
  C      -4.668344      2.199551      9.080750
  F      -3.317144      2.293119      9.170914
  C      -5.469092      3.330005      9.293197
  C      -4.870170      4.670544      9.596290
  O      -3.932723      4.812192     10.363935
  C      -5.461976      5.863888      8.817973
  C      -5.377705      5.541602      7.348454
  C      -6.512489      5.092687      6.643826
  C      -6.342888      4.506033      5.397815
  N      -5.130953      4.427455      4.840648
  C      -4.042112      4.977470      5.440174
  C      -4.124353      5.523897      6.730360
  C      -6.855745      3.199630      9.122673
  C       0.432175     -1.598418      8.609970
  C      -0.290857     -1.883513      7.312151
  O      -1.138965     -1.127983      6.833959
  N       0.088258     -3.065016      6.709673
  C      -0.351283     -3.581873      5.475902
  C       0.493837     -4.472192      4.788800
  C       0.110335     -5.021779      3.569474
  C      -1.112464     -4.656092      3.022732
  F      -1.479195     -5.209551      1.837653
  C      -1.986194     -3.784638      3.682587
  C      -3.318278     -3.380108      3.145136
  O      -4.260771     -3.186763      3.901049
  C      -3.456750     -3.114017      1.636773
  C      -4.011913     -1.726139      1.445329
  C      -5.394588     -1.524344      1.226213
  C      -5.855103     -0.233583      1.128408
  N      -5.017177      0.811136      1.299999
  C      -3.675509      0.690514      1.600575
  C      -3.167539     -0.638020      1.589296
  C      -1.598204     -3.265771      4.928726
  C      -7.249006     -7.362178     11.944254
  C      -7.421009     -7.500499     10.444632
  O      -7.615958     -8.577858      9.887716
  N      -7.337031     -6.297528      9.768214
  C      -7.449322     -6.047243      8.392483
  C      -7.705967     -7.055304      7.441219
  C      -7.806552     -6.719094      6.095114
  C      -7.659088     -5.399188      5.689365
  F      -7.767980     -5.145355      4.357609
  C      -7.400409     -4.365707      6.603559
  C      -7.211293     -2.914238      6.276841
  O      -6.896757     -2.127457      7.166297
  C      -7.420768     -2.455392      4.843155
  C      -7.246314     -0.985089      4.601780
  C      -8.298844     -0.171979      4.160400
  C      -8.005459      1.149461      3.815228
  N      -6.791248      1.702814      3.899685
  C      -5.782198      0.943805      4.392116
  C      -5.985142     -0.411021      4.738661
  C      -7.299515     -4.728810      7.956349
  H     -11.088985      1.519031      7.099638
  H     -11.514104      1.717092      8.813919
  H     -11.781974      3.067983      7.672868
  H      -9.111915      0.854905      8.423849
  H      -7.007510     -0.079221      8.184539
  H      -4.567093      0.119025      8.528240
  H      -4.873073      6.748352      9.090945
  H      -6.507437      6.027313      9.119531
  H      -7.502699      5.114991      7.096889
  H      -7.157926      4.034277      4.849501
  H      -3.235169      5.874128      7.254874
  H      -7.504801      4.056396      9.275700
  H       1.515485     -1.504789      8.441493
  H       0.050571     -0.664106      9.032518
  H       0.275779     -2.413657      9.331508
  H       0.856464     -3.567349      7.147503
  H       1.463470     -4.736684      5.215883
  H       0.749728     -5.727411      3.039239
  H      -2.487541     -3.214790      1.135531
  H      -4.137206     -3.871649      1.220254
  H      -6.079611     -2.362860      1.122984
  H      -6.891666      0.023191      0.918056
  H      -2.109977     -0.805044      1.786338
  H      -2.276386     -2.595038      5.448754
  H      -7.326627     -8.353338     12.400804
  H      -6.268685     -6.926104     12.187915
  H      -8.023261     -6.706053     12.369108
  H      -7.167023     -5.475332     10.341728
  H      -7.823486     -8.084872      7.768598
  H      -8.003465     -7.484761      5.344291
  H      -8.408294     -2.802933      4.502744
  H      -6.685598     -3.007487      4.232629
  H      -9.310631     -0.564626      4.047204
  H      -8.797453      1.803065      3.434337
  H      -5.158447     -1.042235      5.056942
  H      -7.093747     -3.926037      8.667959
  N      -4.808506      3.843644      2.081202
  N      -5.070549      3.565092      0.758647
  H      -5.838234      4.153369      0.425897
  H      -4.243176      3.741280      0.176545
  H      -5.343505      1.794664      1.106340
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.125281848855
  N      -2.954321      4.753420      4.597623
  Mo     -3.903917      3.227998      3.460017
  N      -4.550214      1.547113      4.481885
  C      -3.538682      0.810057      5.235008
  C      -2.366402      1.719200      5.557733
  N      -1.885725      2.358269      4.303047
  C      -0.931602      3.481548      4.523276
  C      -1.629025      4.652123      5.184164
  C      -1.222641      1.365879      3.411823
  C      -1.592567      1.713960      1.981960
  N      -3.041907      1.813142      1.885071
  H      -1.034698      5.568391      5.028694
  H      -1.697665      4.495020      6.274790
  H      -0.566756      3.777592      3.529967
  H      -0.067256      3.131637      5.113231
  H      -1.171556      0.978936      1.276579
  H      -1.162271      2.690516      1.710780
  H      -1.586403      0.361463      3.660973
  H      -0.134675      1.380770      3.584908
  H      -3.963686      0.446259      6.184177
  H      -3.200254     -0.085987      4.683423
  H      -2.689429      2.515655      6.242166
  H      -1.559780      1.146008      6.043376
  C     -11.003644      2.172051      7.832996
  C      -9.633589      2.733789      8.152994
  O      -9.387411      3.939831      8.153793
  N      -8.693648      1.768225      8.443814
  C      -7.320718      1.940198      8.689487
  C      -6.480240      0.832891      8.494820
  C      -5.109810      0.947958      8.695045
  C      -4.573569      2.171874      9.081144
  F      -3.224053      2.270573      9.189072
  C      -5.384146      3.297816      9.283091
  C      -4.796492      4.642747      9.588363
  O      -3.855887      4.792137     10.350266
  C      -5.408654      5.835059      8.822944
  C      -5.338180      5.521875      7.350937
  C      -6.479103      5.071747      6.656821
  C      -6.321180      4.493071      5.406441
  N      -5.113910      4.424305      4.836582
  C      -4.021779      4.974448      5.425626
  C      -4.092057      5.514192      6.719653
  C      -6.767560      3.159201      9.093494
  C       0.177744     -1.598772      8.752740
  C      -0.506935     -1.872144      7.431913
  O      -1.376731     -1.137597      6.961557
  N      -0.068428     -3.019776      6.803940
  C      -0.460538     -3.524766      5.549626
  C       0.427693     -4.380114      4.872787
  C       0.091013     -4.925061      3.637909
  C      -1.128692     -4.590924      3.064983
  F      -1.449444     -5.145894      1.867259
  C      -2.043348     -3.751664      3.711275
  C      -3.376139     -3.381813      3.151987
  O      -4.334766     -3.213121      3.892770
  C      -3.499302     -3.112271      1.644657
  C      -4.053955     -1.724874      1.448779
  C      -5.436395     -1.516389      1.231708
  C      -5.890057     -0.223275      1.127597
  N      -5.047292      0.820570      1.290154
  C      -3.706445      0.690649      1.590539
  C      -3.205831     -0.640340      1.585213
  C      -1.700871     -3.236199      4.972429
  C      -7.122046     -7.374403     11.914116
  C      -7.323491     -7.506202     10.417731
  O      -7.524618     -8.581912      9.860376
  N      -7.259149     -6.299955      9.745435
  C      -7.400560     -6.043702      8.373466
  C      -7.677606     -7.047298      7.423562
  C      -7.808591     -6.704912      6.081781
  C      -7.671348     -5.383148      5.679094
  F      -7.812451     -5.123033      4.351672
  C      -7.392114     -4.353903      6.592020
  C      -7.209489     -2.901195      6.268018
  O      -6.879908     -2.118579      7.155895
  C      -7.447186     -2.434976      4.842044
  C      -7.267039     -0.965172      4.602081
  C      -8.314737     -0.146441      4.160461
  C      -8.013790      1.172022      3.812184
  N      -6.796935      1.718338      3.893900
  C      -5.790302      0.954303      4.387134
  C      -6.002340     -0.397533      4.736368
  C      -7.260880     -4.723230      7.940393
  H     -10.952260      1.470674      6.986812
  H     -11.411249      1.625964      8.696414
  H     -11.674961      2.998003      7.580457
  H      -8.992177      0.802747      8.330544
  H      -6.888896     -0.117990      8.149916
  H      -4.455820      0.091125      8.529770
  H      -4.824557      6.722805      9.095383
  H      -6.451924      5.989848      9.136014
  H      -7.463625      5.089305      7.122167
  H      -7.137514      4.018952      4.862626
  H      -3.199090      5.865328      7.236626
  H      -7.424455      4.011469      9.237360
  H       1.259003     -1.454124      8.609999
  H      -0.251981     -0.695578      9.196127
  H       0.042878     -2.442230      9.445595
  H       0.708211     -3.504221      7.247169
  H       1.392882     -4.622997      5.321893
  H       0.764099     -5.605551      3.116888
  H      -2.525663     -3.209783      1.151711
  H      -4.173325     -3.870884      1.219468
  H      -6.126650     -2.351248      1.135971
  H      -6.926381      0.037257      0.919601
  H      -2.149345     -0.811810      1.783194
  H      -2.411415     -2.591985      5.482940
  H      -7.183984     -8.368423     12.366640
  H      -6.140274     -6.932940     12.141249
  H      -7.892045     -6.726081     12.358000
  H      -7.079880     -5.479771     10.319004
  H      -7.787041     -8.078222      7.748980
  H      -8.022453     -7.467205      5.332324
  H      -8.442674     -2.776473      4.519287
  H      -6.727810     -2.988236      4.214379
  H      -9.328388     -0.533252      4.047239
  H      -8.802640      1.828873      3.430188
  H      -5.179178     -1.030532      5.059054
  H      -7.039976     -3.923712      8.650952
  N      -4.809220      3.843352      2.067607
  N      -5.094675      3.609047      0.741981
  H      -5.861050      4.216441      0.440737
  H      -4.275876      3.795189      0.151592
  H      -5.372582      1.791938      1.100643
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.126388126912
  N      -2.919030      4.747883      4.547637
  Mo     -3.889017      3.222061      3.420987
  N      -4.540902      1.540076      4.447487
  C      -3.540374      0.797012      5.204738
  C      -2.361039      1.699822      5.523516
  N      -1.878327      2.334848      4.267679
  C      -0.912665      3.448519      4.479851
  C      -1.592728      4.635389      5.130673
  C      -1.228085      1.335113      3.373412
  C      -1.593724      1.690588      1.943525
  N      -3.042303      1.806393      1.845600
  H      -0.987413      5.542081      4.961904
  H      -1.659100      4.491849      6.223264
  H      -0.547151      3.733220      3.483317
  H      -0.050111      3.093264      5.069559
  H      -1.179268      0.952625      1.237596
  H      -1.153154      2.663298      1.674439
  H      -1.606226      0.335025      3.618928
  H      -0.139838      1.333930      3.544414
  H      -3.970742      0.442040      6.154230
  H      -3.209671     -0.105459      4.658707
  H      -2.678813      2.498775      6.207458
  H      -1.558172      1.122644      6.011554
  C     -10.904141      2.045107      7.912335
  C      -9.544049      2.634840      8.224283
  O      -9.331053      3.846943      8.255780
  N      -8.574075      1.687373      8.471924
  C      -7.201062      1.883836      8.697731
  C      -6.346333      0.790262      8.486750
  C      -4.975269      0.925300      8.665004
  C      -4.450872      2.156223      9.045437
  F      -3.101660      2.274683      9.131047
  C      -5.275070      3.269189      9.262668
  C      -4.699942      4.620330      9.563482
  O      -3.740729      4.777694     10.299770
  C      -5.328691      5.809030      8.804000
  C      -5.275369      5.501437      7.329434
  C      -6.422618      5.051452      6.646189
  C      -6.277634      4.477742      5.392773
  N      -5.075255      4.412939      4.808813
  C      -3.979148      4.963047      5.385776
  C      -4.037444      5.499826      6.682904
  C      -6.659604      3.109957      9.095670
  C      -0.281849     -1.589277      8.967139
  C      -0.886840     -1.846226      7.604128
  O      -1.777713     -1.146087      7.123095
  N      -0.351788     -2.939726      6.954742
  C      -0.653061     -3.425589      5.669464
  C       0.303745     -4.234446      5.029802
  C       0.055198     -4.772879      3.771872
  C      -1.145639     -4.481617      3.138049
  F      -1.379347     -5.039385      1.921619
  C      -2.124679     -3.684212      3.742267
  C      -3.446962     -3.362032      3.130572
  O      -4.436949     -3.224513      3.836578
  C      -3.533317     -3.103154      1.620376
  C      -4.086395     -1.718037      1.411111
  C      -5.465497     -1.497210      1.188453
  C      -5.907000     -0.199422      1.084922
  N      -5.058375      0.840993      1.244637
  C      -3.719798      0.693859      1.546545
  C      -3.230820     -0.639919      1.545783
  C      -1.867828     -3.170762      5.025150
  C      -6.959422     -7.379542     11.872768
  C      -7.196427     -7.508170     10.381285
  O      -7.408022     -8.583494      9.827087
  N      -7.151999     -6.300207      9.710322
  C      -7.329391     -6.040442      8.342953
  C      -7.633735     -7.040728      7.397910
  C      -7.801326     -6.694099      6.061337
  C      -7.674157     -5.371333      5.658890
  F      -7.852751     -5.107214      4.336805
  C      -7.368365     -4.345097      6.566919
  C      -7.193382     -2.891542      6.242774
  O      -6.831918     -2.114531      7.123209
  C      -7.463635     -2.420884      4.823830
  C      -7.274589     -0.952681      4.576395
  C      -8.316144     -0.131995      4.125616
  C      -8.007509      1.182392      3.768509
  N      -6.789086      1.723753      3.850001
  C      -5.785259      0.957848      4.350272
  C      -6.006967     -0.390149      4.707894
  C      -7.199597     -4.718859      7.910020
  H     -10.848760      1.367378      7.047220
  H     -11.282860      1.466397      8.767782
  H     -11.601306      2.859047      7.692543
  H      -8.851580      0.717778      8.340513
  H      -6.746709     -0.165658      8.145546
  H      -4.313079      0.077986      8.484866
  H      -4.743573      6.698184      9.070422
  H      -6.367956      5.961528      9.130641
  H      -7.401550      5.067714      7.123575
  H      -7.097239      4.004376      4.853940
  H      -3.139891      5.852244      7.191031
  H      -7.327653      3.950474      9.255812
  H       0.793866     -1.373740      8.883343
  H      -0.786894     -0.733014      9.424379
  H      -0.395828     -2.467677      9.619395
  H       0.426864     -3.398242      7.421716
  H       1.251164     -4.449707      5.528419
  H       0.781616     -5.420248      3.280898
  H      -2.549241     -3.196674      1.148112
  H      -4.193840     -3.866920      1.182680
  H      -6.164242     -2.325405      1.095114
  H      -6.943020      0.067549      0.880084
  H      -2.176674     -0.820354      1.747287
  H      -2.629227     -2.559654      5.503789
  H      -7.006374     -8.375218     12.323669
  H      -5.974473     -6.934528     12.078637
  H      -7.721809     -6.736165     12.336732
  H      -6.959689     -5.480888     10.281006
  H      -7.734677     -8.072576      7.723115
  H      -8.036594     -7.454183      5.315884
  H      -8.470096     -2.752561      4.526396
  H      -6.766541     -2.981412      4.177566
  H      -9.331148     -0.514642      4.010631
  H      -8.792696      1.839752      3.379089
  H      -5.186050     -1.022631      5.038899
  H      -6.957994     -3.921585      8.616508
  N      -4.793621      3.836835      2.036273
  N      -5.096034      3.670836      0.701354
  H      -5.861256      4.300393      0.433556
  H      -4.280856      3.870357      0.109560
  H      -5.380334      1.816586      1.042793
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.127519026048
  N      -2.881164      4.732055      4.498096
  Mo     -3.876095      3.208431      3.379692
  N      -4.530760      1.523673      4.405205
  C      -3.531750      0.774197      5.158492
  C      -2.343756      1.668836      5.473435
  N      -1.865632      2.303743      4.216619
  C      -0.889436      3.408638      4.419977
  C      -1.550517      4.607049      5.069228
  C      -1.229443      1.299329      3.317016
  C      -1.595493      1.662083      1.888397
  N      -3.043156      1.791821      1.799076
  H      -0.935550      5.505140      4.889436
  H      -1.609190      4.470889      6.163186
  H      -0.529163      3.685978      3.419289
  H      -0.025441      3.047821      5.004289
  H      -1.190308      0.922640      1.178934
  H      -1.147838      2.631590      1.619119
  H      -1.619219      0.303234      3.562434
  H      -0.140746      1.285229      3.483869
  H      -3.958029      0.421867      6.109637
  H      -3.208850     -0.130260      4.609651
  H      -2.651241      2.466453      6.163737
  H      -1.541997      1.084940      5.955170
  C     -10.766803      1.947921      7.963393
  C      -9.410882      2.550221      8.269446
  O      -9.213197      3.764445      8.316076
  N      -8.426838      1.611659      8.491900
  C      -7.053112      1.819590      8.703341
  C      -6.192907      0.732193      8.484277
  C      -4.820804      0.876638      8.643573
  C      -4.300450      2.112164      9.013911
  F      -2.951486      2.240775      9.078715
  C      -5.129733      3.219117      9.241513
  C      -4.562551      4.573188      9.539541
  O      -3.586669      4.735049     10.252661
  C      -5.213512      5.762791      8.799702
  C      -5.191194      5.470700      7.321105
  C      -6.350064      5.027574      6.653324
  C      -6.227014      4.464475      5.393153
  N      -5.033416      4.399822      4.787733
  C      -3.927964      4.946218      5.348846
  C      -3.966620      5.475577      6.651390
  C      -6.515307      3.049615      9.092370
  C      -0.829155     -1.490878      9.161177
  C      -1.339000     -1.757782      7.761085
  O      -2.258491     -1.119651      7.249621
  N      -0.679490     -2.781561      7.113331
  C      -0.870533     -3.259114      5.805629
  C       0.170082     -4.002676      5.219483
  C       0.030152     -4.542044      3.945784
  C      -1.147340     -4.320066      3.242388
  F      -1.272917     -4.884152      2.013165
  C      -2.205501     -3.585478      3.790058
  C      -3.513755     -3.338964      3.114761
  O      -4.539099     -3.246199      3.777571
  C      -3.557894     -3.103619      1.599449
  C      -4.114770     -1.723109      1.376062
  C      -5.492674     -1.494377      1.156432
  C      -5.926923     -0.195029      1.058957
  N      -5.073379      0.842861      1.212149
  C      -3.733008      0.687280      1.503903
  C      -3.253244     -0.648896      1.503985
  C      -2.054011     -3.065173      5.087140
  C      -6.801452     -7.428079     11.811472
  C      -7.085417     -7.544109     10.327159
  O      -7.322463     -8.613847      9.772912
  N      -7.053435     -6.331584      9.663759
  C      -7.274063     -6.059913      8.305012
  C      -7.620081     -7.049722      7.363422
  C      -7.829399     -6.691108      6.036050
  C      -7.703135     -5.366693      5.639251
  F      -7.924005     -5.090955      4.325962
  C      -7.356948     -4.350410      6.544021
  C      -7.179713     -2.896245      6.225097
  O      -6.772611     -2.131972      7.096366
  C      -7.486521     -2.414459      4.817005
  C      -7.283399     -0.948450      4.563665
  C      -8.321182     -0.123579      4.112815
  C      -8.005931      1.186514      3.746175
  N      -6.783974      1.720345      3.818249
  C      -5.781037      0.950935      4.316049
  C      -6.011130     -0.394268      4.683446
  C      -7.145755     -4.736300      7.877774
  H     -10.711963      1.282262      7.088941
  H     -11.129968      1.353638      8.814910
  H     -11.476060      2.756040      7.761370
  H      -8.694642      0.640650      8.350630
  H      -6.590542     -0.226750      8.148326
  H      -4.157624      0.032392      8.452357
  H      -4.624148      6.650846      9.060730
  H      -6.245036      5.910265      9.151967
  H      -7.320481      5.040262      7.148122
  H      -7.055411      3.995883      4.863866
  H      -3.060801      5.824935      7.146897
  H      -7.187466      3.884860      9.261717
  H       0.227347     -1.184128      9.141647
  H      -1.427501     -0.692241      9.610301
  H      -0.902306     -2.393546      9.785491
  H       0.104643     -3.192255      7.614443
  H       1.096438     -4.168442      5.773503
  H       0.822392     -5.140439      3.496146
  H      -2.562380     -3.188420      1.151034
  H      -4.199891     -3.877831      1.152545
  H      -6.197976     -2.317612      1.069166
  H      -6.964520      0.075309      0.866095
  H      -2.199533     -0.834457      1.701150
  H      -2.875658     -2.500155      5.520663
  H      -6.840983     -8.426926     12.256075
  H      -5.807901     -6.990915     11.990843
  H      -7.545274     -6.783741     12.303323
  H      -6.836875     -5.517880     10.233730
  H      -7.719306     -8.083137      7.684037
  H      -8.096721     -7.443240      5.293346
  H      -8.506406     -2.729641      4.549736
  H      -6.818976     -2.984546      4.148029
  H      -9.339350     -0.499863      4.004219
  H      -8.789416      1.846185      3.357086
  H      -5.191453     -1.029025      5.014621
  H      -6.872033     -3.946928      8.581371
  N      -4.782601      3.819727      2.003029
  N      -5.119014      3.698732      0.675266
  H      -5.888649      4.340643      0.443787
  H      -4.315874      3.913518      0.071973
  H      -5.392505      1.806705      1.023880
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.128541293346
  N      -2.888049      4.731752      4.478539
  Mo     -3.886614      3.194173      3.371457
  N      -4.548036      1.514650      4.396133
  C      -3.551523      0.775663      5.168445
  C      -2.361393      1.670082      5.478207
  N      -1.879299      2.292834      4.216445
  C      -0.899549      3.396049      4.412904
  C      -1.556522      4.603475      5.049925
  C      -1.242697      1.281909      3.324718
  C      -1.594028      1.641813      1.890539
  N      -3.039495      1.775716      1.794404
  H      -0.935264      5.495908      4.863550
  H      -1.617475      4.476444      6.144734
  H      -0.536328      3.662264      3.410247
  H      -0.038213      3.038454      5.002868
  H      -1.185704      0.901105      1.184303
  H      -1.142586      2.609426      1.621514
  H      -1.641289      0.291238      3.573193
  H      -0.155591      1.262078      3.501865
  H      -3.979786      0.438472      6.122139
  H      -3.223953     -0.138523      4.636765
  H      -2.668089      2.472953      6.163077
  H      -1.560391      1.091046      5.965756
  C     -10.670793      1.915218      7.896264
  C      -9.321276      2.521028      8.222433
  O      -9.127189      3.735497      8.268891
  N      -8.338751      1.585429      8.461034
  C      -6.968462      1.799737      8.689841
  C      -6.099674      0.716778      8.485960
  C      -4.729483      0.869731      8.653658
  C      -4.221513      2.111184      9.019611
  F      -2.873798      2.250562      9.089547
  C      -5.058790      3.214288      9.235938
  C      -4.506680      4.574623      9.529980
  O      -3.529629      4.748621     10.238994
  C      -5.178849      5.757842      8.799056
  C      -5.175146      5.467823      7.320477
  C      -6.338801      5.019809      6.664113
  C      -6.225948      4.456387      5.403574
  N      -5.037783      4.391264      4.786168
  C      -3.928321      4.946313      5.334537
  C      -3.959237      5.479027      6.637015
  C      -6.441975      3.034897      9.076742
  C      -0.969151     -1.492096      9.217189
  C      -1.460663     -1.778165      7.814270
  O      -2.434357     -1.214995      7.316719
  N      -0.716694     -2.722516      7.140839
  C      -0.874248     -3.187233      5.825160
  C       0.211486     -3.858596      5.233262
  C       0.111268     -4.380936      3.949823
  C      -1.072452     -4.213918      3.241253
  F      -1.154993     -4.760331      2.000962
  C      -2.173974     -3.549790      3.792197
  C      -3.489570     -3.363930      3.108396
  O      -4.518443     -3.303852      3.769298
  C      -3.541111     -3.129190      1.591618
  C      -4.103942     -1.748566      1.369658
  C      -5.484263     -1.522805      1.165418
  C      -5.923304     -0.227104      1.075594
  N      -5.073013      0.813305      1.220714
  C      -3.728247      0.668648      1.498824
  C      -3.244466     -0.668558      1.490530
  C      -2.060971     -3.045795      5.100564
  C      -6.771536     -7.460758     11.786356
  C      -7.097918     -7.564188     10.310018
  O      -7.375609     -8.625276      9.759203
  N      -7.054853     -6.350185      9.650470
  C      -7.308521     -6.066996      8.300142
  C      -7.706814     -7.043270      7.365581
  C      -7.946777     -6.673039      6.046881
  C      -7.799872     -5.350398      5.651864
  F      -8.053024     -5.063291      4.346928
  C      -7.401624     -4.347470      6.549697
  C      -7.199589     -2.896449      6.231978
  O      -6.747675     -2.146321      7.092842
  C      -7.542648     -2.402079      4.836717
  C      -7.318056     -0.940767      4.576498
  C      -8.349613     -0.110786      4.120798
  C      -8.024679      1.192122      3.740836
  N      -6.798186      1.715515      3.806313
  C      -5.801317      0.943640      4.308717
  C      -6.040615     -0.398398      4.687518
  C      -7.159911     -4.745051      7.874709
  H     -10.600577      1.246969      7.025152
  H     -11.046451      1.323206      8.743717
  H     -11.378098      2.721351      7.680247
  H      -8.600430      0.613385      8.315502
  H      -6.488202     -0.245986      8.149467
  H      -4.059918      0.030330      8.463037
  H      -4.592585      6.649808      9.052750
  H      -6.205607      5.896049      9.168487
  H      -7.304389      5.026756      7.168152
  H      -7.058511      3.984185      4.883772
  H      -3.050665      5.835051      7.122725
  H      -7.120071      3.867382      9.233866
  H       0.055631     -1.092680      9.199756
  H      -1.632375     -0.756080      9.681803
  H      -0.959238     -2.408088      9.825453
  H       0.099008     -3.079866      7.631896
  H       1.142733     -3.980523      5.790063
  H       0.939709     -4.923192      3.494635
  H      -2.547883     -3.205282      1.138389
  H      -4.182434     -3.906824      1.150940
  H      -6.188832     -2.346881      1.083801
  H      -6.964799      0.037415      0.897354
  H      -2.188288     -0.849774      1.675681
  H      -2.913703     -2.533997      5.537167
  H      -6.822399     -8.460217     12.228170
  H      -5.763851     -7.047724     11.940503
  H      -7.486607     -6.801443     12.299955
  H      -6.803907     -5.544315     10.217167
  H      -7.821719     -8.075460      7.684446
  H      -8.254310     -7.414523      5.309392
  H      -8.577788     -2.693377      4.604045
  H      -6.912555     -2.986393      4.144485
  H      -9.371322     -0.478407      4.018301
  H      -8.803543      1.854513      3.347857
  H      -5.225007     -1.038223      5.017356
  H      -6.845575     -3.966262      8.572739
  N      -4.802915      3.790866      2.000248
  N      -5.176092      3.694382      0.685949
  H      -5.960656      4.331325      0.486088
  H      -4.390560      3.929268      0.066333
  H      -5.405629      1.781427      1.045353
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.128587128729
  N      -2.907373      4.746585      4.498934
  Mo     -3.882252      3.195095      3.386044
  N      -4.545639      1.520012      4.398854
  C      -3.545982      0.805872      5.200256
  C      -2.364636      1.707913      5.509573
  N      -1.873701      2.316217      4.244144
  C      -0.900729      3.428113      4.444440
  C      -1.574856      4.632519      5.074268
  C      -1.225116      1.301252      3.368568
  C      -1.558081      1.645608      1.927974
  N      -3.001740      1.775660      1.821023
  H      -0.960157      5.529575      4.888883
  H      -1.640018      4.506651      6.168749
  H      -0.528880      3.692400      3.444726
  H      -0.044124      3.080031      5.046194
  H      -1.139142      0.902446      1.230533
  H      -1.108386      2.612798      1.654941
  H      -1.625604      0.314737      3.623370
  H      -0.139933      1.285844      3.561078
  H      -3.976572      0.482531      6.156433
  H      -3.199655     -0.116615      4.694333
  H      -2.681251      2.516511      6.183499
  H      -1.561747      1.141803      6.008919
  C     -10.717996      1.955935      7.856390
  C      -9.372192      2.561005      8.199689
  O      -9.169329      3.774733      8.217076
  N      -8.403836      1.624850      8.490373
  C      -7.037041      1.838009      8.744331
  C      -6.168722      0.745477      8.595972
  C      -4.800066      0.896505      8.788604
  C      -4.298772      2.148092      9.124541
  F      -2.951563      2.288612      9.216167
  C      -5.133404      3.261708      9.288142
  C      -4.582807      4.627568      9.557069
  O      -3.620700      4.814149     10.284454
  C      -5.246786      5.796929      8.798605
  C      -5.221894      5.485293      7.324696
  C      -6.377215      5.025326      6.660583
  C      -6.250649      4.455015      5.404532
  N      -5.060122      4.392160      4.795165
  C      -3.953192      4.958888      5.351210
  C      -3.999036      5.496371      6.651824
  C      -6.513858      3.084049      9.103464
  C      -0.669985     -1.504356      9.081097
  C      -1.248091     -1.840993      7.723682
  O      -2.272774     -1.323661      7.281409
  N      -0.523844     -2.772369      7.014974
  C      -0.764719     -3.260913      5.719531
  C       0.287170     -3.934919      5.070652
  C       0.119642     -4.453407      3.793984
  C      -1.096600     -4.275820      3.146931
  F      -1.240526     -4.812190      1.908284
  C      -2.168546     -3.612310      3.753935
  C      -3.503009     -3.408153      3.106486
  O      -4.516537     -3.344116      3.790928
  C      -3.577105     -3.153185      1.589113
  C      -4.097154     -1.751985      1.372500
  C      -5.475379     -1.509259      1.173167
  C      -5.899286     -0.211920      1.078285
  N      -5.035143      0.813022      1.230090
  C      -3.691957      0.666523      1.515544
  C      -3.221268     -0.679978      1.497125
  C      -1.991086     -3.120769      5.061881
  C      -6.934919     -7.430181     11.841946
  C      -7.211437     -7.548142     10.356423
  O      -7.468582     -8.614287      9.805205
  N      -7.147276     -6.340248      9.687731
  C      -7.357390     -6.070269      8.327452
  C      -7.723383     -7.056466      7.390082
  C      -7.921010     -6.698741      6.060882
  C      -7.763476     -5.379309      5.658266
  F      -7.974133     -5.105634      4.343014
  C      -7.395725     -4.367382      6.558698
  C      -7.185237     -2.917959      6.235526
  O      -6.778246     -2.155118      7.107688
  C      -7.503748     -2.434365      4.830514
  C      -7.282335     -0.974915      4.564274
  C      -8.317815     -0.161935      4.083812
  C      -8.004853      1.142430      3.699914
  N      -6.784980      1.681753      3.782902
  C      -5.790809      0.926540      4.306745
  C      -6.013924     -0.417473      4.693690
  C      -7.197178     -4.752362      7.894414
  H     -10.630561      1.262340      7.006829
  H     -11.119051      1.391806      8.711137
  H     -11.413091      2.760576      7.599091
  H      -8.668721      0.650828      8.366033
  H      -6.555763     -0.225741      8.280827
  H      -4.122385      0.055496      8.629075
  H      -4.668101      6.695614      9.044684
  H      -6.279334      5.933734      9.152918
  H      -7.348583      5.027748      7.152737
  H      -7.081339      3.978999      4.883625
  H      -3.096986      5.863352      7.141993
  H      -7.189784      3.925134      9.217676
  H       0.336795     -1.072983      8.981136
  H      -1.321267     -0.776200      9.573942
  H      -0.587278     -2.404349      9.707044
  H       0.332912     -3.101951      7.452122
  H       1.248153     -4.055272      5.575020
  H       0.921992     -4.994115      3.292474
  H      -2.593179     -3.258194      1.122855
  H      -4.256566     -3.902200      1.158761
  H      -6.189031     -2.324969      1.086956
  H      -6.934689      0.065529      0.891374
  H      -2.167109     -0.873284      1.682900
  H      -2.816032     -2.607860      5.543029
  H      -6.997752     -8.425577     12.291313
  H      -5.933774     -7.012933     12.024517
  H      -7.668425     -6.767905     12.324749
  H      -6.917857     -5.528615     10.255189
  H      -7.847345     -8.086147      7.714033
  H      -8.203112     -7.447198      5.320326
  H      -8.534943     -2.729404      4.584348
  H      -6.860896     -3.022456      4.153393
  H      -9.334276     -0.542738      3.972585
  H      -8.785131      1.792634      3.290680
  H      -5.194937     -1.046255      5.036703
  H      -6.906613     -3.966519      8.594836
  N      -4.786853      3.791507      2.001520
  N      -5.186383      3.688478      0.704514
  H      -5.982811      4.309450      0.522885
  H      -4.416876      3.942129      0.072508
  H      -5.369942      1.781423      1.088377
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.129646279957
  N      -2.869220      4.736701      4.468667
  Mo     -3.864776      3.184738      3.369870
  N      -4.533876      1.511030      4.389934
  C      -3.545793      0.787539      5.190562
  C      -2.357900      1.683753      5.495059
  N      -1.863472      2.288911      4.230567
  C      -0.879832      3.391644      4.423570
  C      -1.537537      4.609103      5.043210
  C      -1.227370      1.266423      3.353454
  C      -1.558221      1.617242      1.915095
  N      -3.001833      1.761632      1.799611
  H      -0.911735      5.496207      4.848358
  H      -1.601762      4.494596      6.138931
  H      -0.504413      3.645538      3.422631
  H      -0.026179      3.037486      5.026630
  H      -1.144554      0.869252      1.219672
  H      -1.096906      2.579777      1.645060
  H      -1.641319      0.283045      3.600845
  H      -0.142270      1.235162      3.545485
  H      -3.984585      0.470751      6.147275
  H      -3.210206     -0.139356      4.689123
  H      -2.667554      2.497152      6.166433
  H      -1.558744      1.112391      5.996784
  C     -10.604317      1.856339      7.860204
  C      -9.272839      2.487755      8.212688
  O      -9.104301      3.706038      8.268876
  N      -8.277221      1.569579      8.467200
  C      -6.913504      1.804825      8.715484
  C      -6.030145      0.727069      8.546378
  C      -4.663148      0.896076      8.734644
  C      -4.175975      2.150023      9.084901
  F      -2.829350      2.304494      9.173828
  C      -5.025877      3.250400      9.264709
  C      -4.491536      4.622904      9.537231
  O      -3.525206      4.821677     10.255692
  C      -5.178847      5.784563      8.786038
  C      -5.164599      5.469641      7.312921
  C      -6.325243      5.006154      6.659978
  C      -6.207763      4.434604      5.404054
  N      -5.021674      4.377082      4.786296
  C      -3.912048      4.945034      5.330912
  C      -3.946729      5.483140      6.630370
  C      -6.405623      3.053682      9.087727
  C      -1.096830     -1.449507      9.196933
  C      -1.604118     -1.800323      7.815126
  O      -2.641647     -1.335184      7.341017
  N      -0.803020     -2.687174      7.128510
  C      -0.966644     -3.178297      5.821970
  C       0.133371     -3.819185      5.220187
  C       0.036930     -4.342078      3.936868
  C      -1.155046     -4.201803      3.236649
  F      -1.229052     -4.753681      1.998066
  C      -2.270858     -3.567204      3.796208
  C      -3.585565     -3.395489      3.105201
  O      -4.623543     -3.367624      3.753778
  C      -3.621385     -3.150750      1.587800
  C      -4.130281     -1.748475      1.366368
  C      -5.505605     -1.494603      1.156133
  C      -5.915564     -0.190457      1.049726
  N      -5.040830      0.827788      1.199832
  C      -3.702188      0.662062      1.496241
  C      -3.245736     -0.687477      1.489611
  C      -2.164659     -3.074178      5.109737
  C      -6.787196     -7.447044     11.794543
  C      -7.084159     -7.560261     10.312329
  O      -7.339598     -8.626558      9.759513
  N      -7.040405     -6.348642      9.648226
  C      -7.273614     -6.074656      8.292174
  C      -7.648389     -7.059885      7.356929
  C      -7.870959     -6.698560      6.032413
  C      -7.729663     -5.376274      5.632539
  F      -7.966729     -5.098746      4.322663
  C      -7.353036     -4.365199      6.530833
  C      -7.157588     -2.912948      6.210424
  O      -6.742202     -2.151246      7.080334
  C      -7.502935     -2.422868      4.814682
  C      -7.284199     -0.962015      4.551980
  C      -8.314691     -0.144382      4.067134
  C      -7.994600      1.160318      3.687849
  N      -6.772834      1.695022      3.775688
  C      -5.782532      0.933209      4.301495
  C      -6.014834     -0.407569      4.687899
  C      -7.129406     -4.753988      7.861571
  H     -10.504328      1.191343      6.989138
  H     -10.983837      1.255560      8.699891
  H     -11.323118      2.648954      7.632238
  H      -8.519900      0.593222      8.317664
  H      -6.405800     -0.245359      8.222609
  H      -3.975998      0.065988      8.560159
  H      -4.609229      6.691221      9.025342
  H      -6.209303      5.912075      9.150142
  H      -7.291811      5.008597      7.161300
  H      -7.039646      3.955241      4.888188
  H      -3.041287      5.852685      7.112266
  H      -7.094042      3.882141      9.218922
  H      -0.111248     -0.964099      9.139485
  H      -1.804550     -0.763077      9.671651
  H      -0.989400     -2.350989      9.817689
  H       0.049932     -2.978761      7.599445
  H       1.073462     -3.913469      5.768130
  H       0.875481     -4.861453      3.473177
  H      -2.629148     -3.263508      1.141014
  H      -4.295091     -3.896226      1.142126
  H      -6.226486     -2.304277      1.070290
  H      -6.947026      0.097584      0.854371
  H      -2.194700     -0.892207      1.683789
  H      -3.027660     -2.589838      5.555837
  H      -6.833291     -8.445402     12.239561
  H      -5.787745     -7.020112     11.965494
  H      -7.520692     -6.795018     12.291657
  H      -6.809328     -5.537382     10.215929
  H      -7.759887     -8.091629      7.679253
  H      -8.161024     -7.446351      5.293928
  H      -8.538689     -2.717478      4.585862
  H      -6.873229     -3.006651      4.121740
  H      -9.331430     -0.521926      3.949003
  H      -8.770555      1.814166      3.275485
  H      -5.200549     -1.037989      5.038635
  H      -6.832607     -3.968676      8.560325
  N      -4.778555      3.788167      1.998832
  N      -5.240365      3.730794      0.715416
  H      -6.045121      4.354098      0.600720
  H      -4.507790      4.011910      0.052625
  H      -5.390890      1.795585      1.080652
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.129839241189
  N      -2.864627      4.691569      4.486159
  Mo     -3.862477      3.153677      3.371411
  N      -4.547316      1.479982      4.381576
  C      -3.573880      0.739979      5.180282
  C      -2.376551      1.623502      5.500513
  N      -1.867559      2.239158      4.248185
  C      -0.883569      3.336856      4.454616
  C      -1.539708      4.555263      5.071400
  C      -1.226667      1.221287      3.367406
  C      -1.547721      1.582980      1.928676
  N      -2.990100      1.734828      1.806120
  H      -0.907609      5.439627      4.884185
  H      -1.613708      4.439018      6.166575
  H      -0.497855      3.592358      3.457910
  H      -0.035994      2.977269      5.063763
  H      -1.136064      0.833982      1.233269
  H      -1.077673      2.543278      1.665060
  H      -1.646288      0.234473      3.600796
  H      -0.143622      1.184158      3.568413
  H      -4.025685      0.420983      6.131892
  H      -3.250362     -0.187100      4.671935
  H      -2.681609      2.432400      6.179543
  H      -1.584795      1.039670      6.001794
  C     -10.630864      1.807709      7.911078
  C      -9.305114      2.452303      8.261903
  O      -9.153775      3.672035      8.336531
  N      -8.293958      1.544399      8.488866
  C      -6.930248      1.790900      8.724055
  C      -6.041217      0.721488      8.534232
  C      -4.674540      0.898470      8.711530
  C      -4.191384      2.151019      9.071545
  F      -2.844256      2.310965      9.151768
  C      -5.046482      3.244248      9.267634
  C      -4.514302      4.616296      9.541870
  O      -3.546197      4.815897     10.257414
  C      -5.189908      5.777638      8.779672
  C      -5.170758      5.457168      7.307715
  C      -6.330434      5.000550      6.648754
  C      -6.208732      4.420049      5.396639
  N      -5.018474      4.350352      4.787302
  C      -3.912020      4.911653      5.336503
  C      -3.948528      5.455140      6.633206
  C      -6.426920      3.039805      9.101483
  C      -0.974583     -1.447268      9.186998
  C      -1.516797     -1.789981      7.816256
  O      -2.580063     -1.342698      7.385730
  N      -0.700837     -2.631945      7.088698
  C      -0.863835     -3.113010      5.777397
  C       0.257724     -3.704838      5.165169
  C       0.178201     -4.219601      3.877749
  C      -1.020429     -4.122135      3.182079
  F      -1.073160     -4.673011      1.941379
  C      -2.159229     -3.536776      3.750709
  C      -3.485002     -3.410085      3.072663
  O      -4.515468     -3.411490      3.732941
  C      -3.549633     -3.158315      1.559392
  C      -4.088154     -1.767024      1.355871
  C      -5.467758     -1.527548      1.152185
  C      -5.892860     -0.224288      1.059462
  N      -5.028465      0.804915      1.208610
  C      -3.687787      0.641847      1.496952
  C      -3.218655     -0.700282      1.482530
  C      -2.069224     -3.052632      5.069403
  C      -6.800046     -7.406422     11.800242
  C      -7.129214     -7.519338     10.324754
  O      -7.402857     -8.584983      9.779321
  N      -7.093285     -6.308307      9.658497
  C      -7.354187     -6.033682      8.307427
  C      -7.752686     -7.017511      7.380415
  C      -8.000116     -6.656152      6.060232
  C      -7.859841     -5.335043      5.656474
  F      -8.121950     -5.056430      4.351496
  C      -7.461604     -4.325033      6.546629
  C      -7.266016     -2.874757      6.220571
  O      -6.820169     -2.116499      7.077704
  C      -7.604206     -2.389092      4.821446
  C      -7.350584     -0.935279      4.546565
  C      -8.362214     -0.098460      4.055480
  C      -8.014365      1.197675      3.672014
  N      -6.782192      1.707166      3.761458
  C      -5.806423      0.926539      4.290364
  C      -6.068537     -0.407924      4.679066
  C      -7.212800     -4.713746      7.873101
  H     -10.530378      1.159823      7.027180
  H     -10.993746      1.186241      8.743109
  H     -11.363162      2.593876      7.704605
  H      -8.526072      0.567471      8.326387
  H      -6.413077     -0.250676      8.206367
  H      -3.987469      0.073218      8.519501
  H      -4.612510      6.679655      9.019270
  H      -6.220910      5.917420      9.137283
  H      -7.300320      5.014836      7.143598
  H      -7.040302      3.945678      4.876272
  H      -3.042766      5.819063      7.118592
  H      -7.120466      3.861298      9.248236
  H      -0.005094     -0.933042      9.106804
  H      -1.685197     -0.789527      9.696461
  H      -0.821331     -2.355046      9.788886
  H       0.173682     -2.895986      7.535942
  H       1.202336     -3.768305      5.709858
  H       1.034808     -4.703237      3.408394
  H      -2.563260     -3.250819      1.095224
  H      -4.217362     -3.912596      1.118841
  H      -6.180018     -2.344723      1.063933
  H      -6.929879      0.053994      0.876139
  H      -2.164229     -0.895431      1.669878
  H      -2.955923     -2.621856      5.528479
  H      -6.842121     -8.404200     12.247049
  H      -5.794948     -6.984687     11.949942
  H      -7.519091     -6.749951     12.312470
  H      -6.846265     -5.497833     10.220628
  H      -7.861871     -8.048462      7.705879
  H      -8.308495     -7.403200      5.328385
  H      -8.647837     -2.660806      4.600149
  H      -6.993963     -2.994295      4.129562
  H      -9.385843     -0.455841      3.936286
  H      -8.775735      1.865748      3.254912
  H      -5.267793     -1.054288      5.032828
  H      -6.897871     -3.929471      8.565099
  N      -4.773479      3.762471      2.006999
  N      -5.242586      3.712485      0.721929
  H      -6.064093      4.320639      0.624931
  H      -4.524421      4.018651      0.053929
  H      -5.346405      1.771189      1.077293
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.130255380937
  N      -2.873382      4.696988      4.509508
  Mo     -3.860317      3.150868      3.396649
  N      -4.542289      1.478251      4.406082
  C      -3.569582      0.747785      5.218023
  C      -2.375974      1.634134      5.533119
  N      -1.867561      2.241386      4.276540
  C      -0.885319      3.342587      4.482322
  C      -1.547588      4.562006      5.096725
  C      -1.227055      1.220069      3.399836
  C      -1.539634      1.580251      1.958524
  N      -2.980358      1.735425      1.829049
  H      -0.916882      5.447662      4.910615
  H      -1.622933      4.445878      6.191771
  H      -0.496808      3.595673      3.486184
  H      -0.039335      2.986482      5.095714
  H      -1.124929      0.830363      1.265957
  H      -1.066930      2.539519      1.695488
  H      -1.652460      0.236348      3.632223
  H      -0.145340      1.177816      3.606960
  H      -4.024049      0.437872      6.171305
  H      -3.239632     -0.184976      4.723265
  H      -2.682948      2.447346      6.206220
  H      -1.582322      1.056454      6.038311
  C     -10.577914      1.829537      7.701105
  C      -9.269104      2.472096      8.114340
  O      -9.113635      3.691768      8.179348
  N      -8.275647      1.562393      8.403876
  C      -6.924452      1.809005      8.701327
  C      -6.027646      0.738089      8.562404
  C      -4.669024      0.920752      8.790055
  C      -4.203155      2.179474      9.149596
  F      -2.859198      2.344617      9.273586
  C      -5.066505      3.272569      9.302851
  C      -4.546422      4.649705      9.574964
  O      -3.597900      4.860634     10.313091
  C      -5.218822      5.800527      8.795120
  C      -5.189255      5.465700      7.326622
  C      -6.344368      4.996220      6.669111
  C      -6.215598      4.406139      5.422113
  N      -5.024626      4.340810      4.815615
  C      -3.921532      4.912610      5.362632
  C      -3.964526      5.463816      6.655864
  C      -6.438999      3.062896      9.086186
  C      -0.953687     -1.496012      9.128141
  C      -1.510320     -1.852434      7.766733
  O      -2.596720     -1.442179      7.356439
  N      -0.685608     -2.668599      7.022022
  C      -0.867665     -3.148250      5.713572
  C       0.246245     -3.729812      5.077903
  C       0.146091     -4.235071      3.788302
  C      -1.065579     -4.137521      3.115162
  F      -1.136527     -4.677878      1.870761
  C      -2.196769     -3.561594      3.708095
  C      -3.531674     -3.428247      3.048920
  O      -4.554635     -3.436571      3.720250
  C      -3.608295     -3.162989      1.537628
  C      -4.115199     -1.756834      1.350741
  C      -5.491996     -1.498869      1.150790
  C      -5.900651     -0.190809      1.067192
  N      -5.022968      0.823999      1.225665
  C      -3.684372      0.646508      1.513740
  C      -3.229769     -0.702058      1.486129
  C      -2.085687     -3.089371      5.028911
  C      -6.815443     -7.391047     11.852281
  C      -7.119153     -7.513328     10.372110
  O      -7.369353     -8.584232      9.825841
  N      -7.088805     -6.304031      9.702501
  C      -7.332989     -6.036974      8.346813
  C      -7.703616     -7.028926      7.416907
  C      -7.935791     -6.674721      6.091989
  C      -7.807665     -5.352969      5.686323
  F      -8.054585     -5.081511      4.376902
  C      -7.436910     -4.335124      6.579213
  C      -7.256774     -2.883174      6.251715
  O      -6.842073     -2.114101      7.114752
  C      -7.582496     -2.406622      4.846251
  C      -7.334139     -0.952927      4.567437
  C      -8.346548     -0.124748      4.063222
  C      -8.004303      1.172267      3.679345
  N      -6.775422      1.689525      3.777027
  C      -5.799442      0.916553      4.314831
  C      -6.056350     -0.417858      4.709202
  C      -7.203287     -4.716522      7.910535
  H     -10.433762      1.168987      6.832696
  H     -10.988538      1.221506      8.520793
  H     -11.293389      2.616592      7.444852
  H      -8.502167      0.584577      8.238411
  H      -6.385437     -0.238879      8.231926
  H      -3.971585      0.096618      8.633198
  H      -4.648847      6.708269      9.030479
  H      -6.253563      5.937497      9.143078
  H      -7.315940      5.007112      7.161137
  H      -7.044225      3.923744      4.904072
  H      -3.062160      5.837531      7.140305
  H      -7.138817      3.885667      9.192733
  H      -0.001453     -0.953356      9.031046
  H      -1.673044     -0.859998      9.652555
  H      -0.762789     -2.399878      9.725033
  H       0.203974     -2.913255      7.450064
  H       1.200544     -3.792626      5.605602
  H       0.995803     -4.711788      3.299691
  H      -2.629416     -3.277505      1.062929
  H      -4.302687     -3.893782      1.099704
  H      -6.213697     -2.306737      1.054832
  H      -6.933208      0.102367      0.883271
  H      -2.177735     -0.912188      1.671014
  H      -2.966312     -2.670340      5.508949
  H      -6.849864     -8.387921     12.301788
  H      -5.819197     -6.953959     12.016109
  H      -7.552136     -6.743625     12.350706
  H      -6.862452     -5.488511     10.265882
  H      -7.803685     -8.060414      7.743614
  H      -8.222710     -7.427873      5.357719
  H      -8.624003     -2.683552      4.620268
  H      -6.966639     -3.012444      4.160034
  H      -9.367480     -0.488803      3.939605
  H      -8.766436      1.834917      3.255302
  H      -5.255797     -1.058959      5.072272
  H      -6.909391     -3.925978      8.604655
  N      -4.783439      3.766328      2.043612
  N      -5.255923      3.752257      0.759586
  H      -6.092024      4.343096      0.684322
  H      -4.548138      4.093198      0.097279
  H      -5.333675      1.814948      1.050506
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.130592603210
  N      -2.863899      4.698890      4.523172
  Mo     -3.845329      3.154131      3.399352
  N      -4.524869      1.478315      4.393237
  C      -3.547809      0.751750      5.211624
  C      -2.361127      1.640168      5.537818
  N      -1.849036      2.248739      4.283389
  C      -0.869092      3.350961      4.495369
  C      -1.536704      4.568789      5.108709
  C      -1.206035      1.229097      3.409273
  C      -1.507507      1.590643      1.966234
  N      -2.946889      1.748323      1.831553
  H      -0.908013      5.455850      4.921727
  H      -1.611778      4.452829      6.203722
  H      -0.476762      3.605579      3.501177
  H      -0.025755      2.997005      5.113092
  H      -1.089511      0.842732      1.273719
  H      -1.034397      2.550452      1.706287
  H      -1.634833      0.248774      3.640348
  H      -0.125555      1.185106      3.623055
  H      -4.000044      0.434162      6.160761
  H      -3.205324     -0.177166      4.715555
  H      -2.673798      2.449563      6.213197
  H      -1.568292      1.063685      6.044257
  C     -10.523687      1.784423      7.686820
  C      -9.222049      2.432653      8.113328
  O      -9.076536      3.652314      8.193982
  N      -8.223492      1.527709      8.399163
  C      -6.875322      1.783245      8.704057
  C      -5.969608      0.719464      8.569495
  C      -4.612288      0.911861      8.798268
  C      -4.159457      2.175806      9.157518
  F      -2.817741      2.355396      9.282776
  C      -5.031406      3.261886      9.310090
  C      -4.527144      4.644291      9.586733
  O      -3.583859      4.863151     10.329473
  C      -5.213624      5.789446      8.810395
  C      -5.181065      5.460969      7.340138
  C      -6.334502      4.990742      6.680967
  C      -6.204826      4.405228      5.432229
  N      -5.014212      4.340079      4.824991
  C      -3.910728      4.914653      5.373527
  C      -3.956551      5.464773      6.668474
  C      -6.401352      3.041286      9.089564
  C      -1.175180     -1.526892      9.121294
  C      -1.692952     -1.909425      7.751389
  O      -2.807524     -1.588489      7.335863
  N      -0.810401     -2.654250      7.002486
  C      -0.965809     -3.125351      5.690013
  C       0.163872     -3.678427      5.056257
  C       0.079658     -4.174087      3.762104
  C      -1.131713     -4.095743      3.084278
  F      -1.185225     -4.622154      1.833573
  C      -2.275883     -3.546011      3.675336
  C      -3.609991     -3.428453      3.007993
  O      -4.637661     -3.441092      3.673102
  C      -3.678674     -3.161043      1.494984
  C      -4.142522     -1.736373      1.312928
  C      -5.512057     -1.448064      1.107207
  C      -5.893048     -0.135519      1.028854
  N      -4.995708      0.858454      1.201829
  C      -3.660833      0.662754      1.500647
  C      -3.232387     -0.697581      1.462322
  C      -2.178122     -3.079011      4.998611
  C      -6.847392     -7.327473     11.919526
  C      -7.111672     -7.473008     10.434073
  O      -7.333080     -8.553776      9.895462
  N      -7.080582     -6.272284      9.749899
  C      -7.294413     -6.026014      8.385466
  C      -7.628084     -7.034631      7.459592
  C      -7.831747     -6.700057      6.125063
  C      -7.710907     -5.381956      5.705680
  F      -7.930019     -5.130134      4.387505
  C      -7.375043     -4.348386      6.593981
  C      -7.203262     -2.898685      6.252263
  O      -6.851460     -2.107073      7.123642
  C      -7.505331     -2.444071      4.833153
  C      -7.278291     -0.989202      4.545159
  C      -8.297071     -0.184018      4.016738
  C      -7.973420      1.116518      3.628897
  N      -6.754971      1.655963      3.739750
  C      -5.776387      0.902617      4.296029
  C      -6.014816     -0.430502      4.703580
  C      -7.171474     -4.709719      7.935709
  H     -10.369916      1.135378      6.811507
  H     -10.932633      1.163925      8.497836
  H     -11.244439      2.568528      7.436351
  H      -8.440998      0.549726      8.222717
  H      -6.321009     -0.260298      8.239150
  H      -3.905810      0.094584      8.639500
  H      -4.654737      6.703532      9.046414
  H      -6.249350      5.911190      9.161119
  H      -7.306520      4.995816      7.171937
  H      -7.034650      3.922895      4.915605
  H      -3.055299      5.839690      7.154033
  H      -7.107570      3.858712      9.194456
  H      -0.266617     -0.912372      9.037432
  H      -1.944013     -0.952001      9.646205
  H      -0.921042     -2.420132      9.710151
  H       0.088994     -2.854348      7.432598
  H       1.116306     -3.728202      5.588560
  H       0.940469     -4.629281      3.272575
  H      -2.703761     -3.300345      1.019607
  H      -4.396159     -3.869615      1.059575
  H      -6.249540     -2.239860      1.000883
  H      -6.917663      0.178598      0.837488
  H      -2.186610     -0.929866      1.651977
  H      -3.063723     -2.669989      5.473536
  H      -6.878261     -8.318954     12.380922
  H      -5.862253     -6.873376     12.102199
  H      -7.606195     -6.685182     12.390420
  H      -6.880350     -5.446559     10.308153
  H      -7.722884     -8.063316      7.796489
  H      -8.090625     -7.465771      5.393530
  H      -8.537036     -2.741064      4.588453
  H      -6.864834     -3.047115      4.167086
  H      -9.309436     -0.566728      3.881459
  H      -8.740896      1.762547      3.189797
  H      -5.208978     -1.050012      5.090520
  H      -6.905439     -3.906739      8.626592
  N      -4.753459      3.777386      2.035284
  N      -5.268427      3.769371      0.777174
  H      -6.116276      4.347489      0.737693
  H      -4.587609      4.135762      0.100004
  H      -5.311686      1.824214      1.086280
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.129272211614
  N      -2.879523      4.670603      4.570120
  Mo     -3.860794      3.160479      3.400769
  N      -4.545241      1.463645      4.348627
  C      -3.569361      0.714390      5.147960
  C      -2.379796      1.591962      5.505129
  N      -1.860674      2.235982      4.271104
  C      -0.884361      3.332532      4.513883
  C      -1.554318      4.532302      5.153990
  C      -1.209293      1.242621      3.375062
  C      -1.509593      1.635088      1.940017
  N      -2.949595      1.787674      1.810377
  H      -0.927449      5.424813      4.987382
  H      -1.631040      4.391463      6.246113
  H      -0.490401      3.613310      3.527286
  H      -0.041906      2.965170      5.124676
  H      -1.089717      0.902845      1.231939
  H      -1.041497      2.602281      1.699662
  H      -1.631203      0.254219      3.583501
  H      -0.128738      1.201533      3.589121
  H      -4.022159      0.369266      6.085573
  H      -3.230603     -0.199693      4.622080
  H      -2.694044      2.380850      6.203675
  H      -1.591415      0.998361      5.998210
  C     -10.417579      1.395176      7.757806
  C      -9.138623      2.095844      8.168894
  O      -9.061062      3.315700      8.314312
  N      -8.080540      1.237069      8.369384
  C      -6.736634      1.550819      8.639412
  C      -5.784854      0.541517      8.427236
  C      -4.432424      0.787510      8.629454
  C      -4.030141      2.053151      9.041830
  F      -2.697377      2.291678      9.152091
  C      -4.948423      3.087762      9.265108
  C      -4.501837      4.475476      9.607536
  O      -3.555226      4.695053     10.345795
  C      -5.226649      5.631181      8.881439
  C      -5.197840      5.363839      7.398146
  C      -6.351336      4.918596      6.722694
  C      -6.223522      4.375376      5.454905
  N      -5.030912      4.319064      4.848547
  C      -3.927776      4.875749      5.415442
  C      -3.974659      5.392903      6.724961
  C      -6.312077      2.812054      9.069131
  C      -1.101376     -1.404605      9.106301
  C      -1.631034     -1.788846      7.741053
  O      -2.749730     -1.471212      7.338095
  N      -0.744014     -2.516377      6.979807
  C      -0.890449     -2.989524      5.665924
  C       0.257977     -3.504772      5.033981
  C       0.195046     -4.000412      3.739196
  C      -1.015318     -3.962511      3.056985
  F      -1.045727     -4.483333      1.803404
  C      -2.180086     -3.455951      3.644767
  C      -3.515915     -3.389073      2.970706
  O      -4.545034     -3.427521      3.633712
  C      -3.591432     -3.124321      1.456534
  C      -4.089006     -1.710801      1.267644
  C      -5.462527     -1.445752      1.057390
  C      -5.866257     -0.141105      0.980119
  N      -4.987054      0.869759      1.157327
  C      -3.649590      0.697213      1.462235
  C      -3.199303     -0.655341      1.421407
  C      -2.103045     -2.984406      4.970010
  C      -7.062407     -7.087692     12.050337
  C      -7.324983     -7.271769     10.568960
  O      -7.562708     -8.363860     10.061119
  N      -7.272046     -6.092186      9.850401
  C      -7.476125     -5.882485      8.478540
  C      -7.821123     -6.912342      7.580500
  C      -8.012940     -6.613762      6.235821
  C      -7.868404     -5.310703      5.778794
  F      -8.077272     -5.093890      4.452811
  C      -7.520461     -4.257027      6.638505
  C      -7.321485     -2.821609      6.255152
  O      -6.976128     -2.007642      7.108980
  C      -7.592174     -2.405667      4.817297
  C      -7.334648     -0.963053      4.496018
  C      -8.337669     -0.147287      3.955081
  C      -7.992763      1.146272      3.561082
  N      -6.767942      1.668707      3.676586
  C      -5.802426      0.902183      4.238050
  C      -6.062189     -0.424847      4.650621
  C      -7.330374     -4.581937      7.991560
  H     -10.263727      0.805226      6.841698
  H     -10.755373      0.708153      8.547620
  H     -11.192256      2.147212      7.580723
  H      -8.251527      0.258200      8.151493
  H      -6.099400     -0.437826      8.061406
  H      -3.695759      0.009743      8.415407
  H      -4.686443      6.547881      9.148691
  H      -6.261620      5.713995      9.245364
  H      -7.323039      4.908142      7.213537
  H      -7.054009      3.909301      4.924833
  H      -3.072819      5.748690      7.223463
  H      -7.053103      3.586450      9.236933
  H      -0.199279     -0.781830      9.014374
  H      -1.869670     -0.838430      9.641410
  H      -0.833291     -2.297145      9.689826
  H       0.161566     -2.699296      7.404319
  H       1.210601     -3.522122      5.567803
  H       1.073099     -4.423115      3.251283
  H      -2.613801     -3.238893      0.980164
  H      -4.290585     -3.852907      1.024343
  H      -6.186169     -2.250044      0.950374
  H      -6.896362      0.154739      0.789558
  H      -2.150783     -0.868927      1.615648
  H      -3.004161     -2.607883      5.441938
  H      -7.111003     -8.064781     12.539968
  H      -6.070436     -6.644848     12.223256
  H      -7.811931     -6.419759     12.499901
  H      -7.060024     -5.253983     10.385295
  H      -7.933947     -7.929119      7.946712
  H      -8.280778     -7.396283      5.525633
  H      -8.624434     -2.691149      4.562503
  H      -6.949697     -3.038478      4.181478
  H      -9.355016     -0.515086      3.817040
  H      -8.748780      1.801623      3.115992
  H      -5.267477     -1.050492      5.051515
  H      -7.055392     -3.763484      8.660323
  N      -4.745117      3.814312      2.033931
  N      -5.256666      3.798988      0.778263
  H      -6.111001      4.369371      0.735558
  H      -4.574871      4.175752      0.107719
  H      -5.287485      1.883689      1.103628
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.129660550660
  N      -2.920792      4.682099      4.595667
  Mo     -3.865068      3.152687      3.427970
  N      -4.533861      1.445982      4.383619
  C      -3.572908      0.711064      5.200714
  C      -2.393014      1.608585      5.556367
  N      -1.865642      2.253750      4.327251
  C      -0.909593      3.366239      4.573626
  C      -1.602244      4.561153      5.198019
  C      -1.190374      1.264233      3.440689
  C      -1.480600      1.650562      2.002982
  N      -2.920172      1.795665      1.847398
  H      -0.985770      5.461159      5.034207
  H      -1.689881      4.425839      6.290258
  H      -0.506528      3.647250      3.590855
  H      -0.068913      3.012571      5.196109
  H      -1.046415      0.916101      1.305432
  H      -1.013317      2.619515      1.767247
  H      -1.604227      0.267720      3.635778
  H      -0.112004      1.231420      3.667481
  H      -4.046062      0.379646      6.138724
  H      -3.232096     -0.210336      4.695374
  H      -2.723105      2.403509      6.240060
  H      -1.604104      1.027621      6.067652
  C     -10.464597      1.243192      7.684818
  C      -9.221741      1.992502      8.121431
  O      -9.192505      3.216171      8.260607
  N      -8.138498      1.172456      8.351079
  C      -6.809880      1.525658      8.643884
  C      -5.834462      0.532997      8.461186
  C      -4.493598      0.809732      8.689279
  C      -4.119336      2.085260      9.095243
  F      -2.791545      2.343803      9.230957
  C      -5.062467      3.104162      9.286694
  C      -4.638572      4.501315      9.619685
  O      -3.714131      4.743441     10.378200
  C      -5.360015      5.639375      8.863341
  C      -5.297442      5.351995      7.385046
  C      -6.431592      4.877102      6.696784
  C      -6.271838      4.319124      5.438529
  N      -5.067899      4.286217      4.854764
  C      -3.988289      4.867759      5.431798
  C      -4.062488      5.395091      6.733636
  C      -6.417805      2.799734      9.068575
  C      -0.590695     -1.586325      8.996187
  C      -1.238556     -1.890820      7.662247
  O      -2.351389     -1.469412      7.345849
  N      -0.445234     -2.656808      6.831151
  C      -0.677174     -3.101674      5.515805
  C       0.430106     -3.632159      4.825864
  C       0.304033     -4.094723      3.523034
  C      -0.928682     -4.008592      2.889096
  F      -1.016661     -4.508245      1.628390
  C      -2.058381     -3.488077      3.535097
  C      -3.416784     -3.370365      2.921159
  O      -4.420113     -3.419457      3.620291
  C      -3.542087     -3.079639      1.418400
  C      -4.044259     -1.668706      1.265820
  C      -5.420368     -1.402247      1.061800
  C      -5.823818     -0.089694      0.992674
  N      -4.940492      0.917930      1.174942
  C      -3.610210      0.720958      1.482231
  C      -3.158145     -0.624398      1.430891
  C      -1.920801     -3.058862      4.870203
  C      -7.211133     -6.932625     12.154346
  C      -7.462565     -7.140564     10.673757
  O      -7.694866     -8.242028     10.181589
  N      -7.405882     -5.972226      9.935894
  C      -7.599480     -5.785983      8.558531
  C      -7.935498     -6.832431      7.675499
  C      -8.117235     -6.558726      6.323693
  C      -7.971029     -5.263641      5.844491
  F      -8.171380     -5.070506      4.513661
  C      -7.632927     -4.193427      6.688822
  C      -7.435117     -2.765216      6.281212
  O      -7.090909     -1.937575      7.121797
  C      -7.667555     -2.374947      4.831132
  C      -7.373510     -0.942149      4.492713
  C      -8.350238     -0.108367      3.932179
  C      -7.972089      1.177664      3.543283
  N      -6.739658      1.676638      3.679768
  C      -5.792075      0.893240      4.256965
  C      -6.087410     -0.429788      4.663056
  C      -7.452506     -4.493601      8.049376
  H     -10.267707      0.653759      6.776110
  H     -10.796540      0.548055      8.470453
  H     -11.261703      1.965641      7.484832
  H      -8.273549      0.186922      8.136048
  H      -6.121865     -0.455932      8.103963
  H      -3.745721      0.037701      8.502575
  H      -4.837354      6.566188      9.133842
  H      -6.404798      5.716559      9.200025
  H      -7.410269      4.856443      7.173417
  H      -7.081532      3.830512      4.896894
  H      -3.175360      5.773728      7.241792
  H      -7.178115      3.559675      9.216079
  H       0.350194     -1.032630      8.856565
  H      -1.274426     -0.981143      9.598641
  H      -0.354788     -2.513578      9.539240
  H       0.473554     -2.891655      7.199500
  H       1.402389     -3.685134      5.321300
  H       1.151420     -4.529700      2.992889
  H      -2.581398     -3.198878      0.908860
  H      -4.260914     -3.793040      0.991571
  H      -6.142940     -2.207208      0.946752
  H      -6.852691      0.214031      0.805376
  H      -2.108537     -0.842580      1.623767
  H      -2.803784     -2.698407      5.395575
  H      -7.261259     -7.902096     12.659170
  H      -6.221204     -6.484295     12.328146
  H      -7.965523     -6.259322     12.588591
  H      -7.198954     -5.124773     10.458648
  H      -8.049314     -7.842663      8.059703
  H      -8.378604     -7.354933      5.625783
  H      -8.701912     -2.645298      4.565987
  H      -7.028133     -3.029131      4.215021
  H      -9.372611     -0.457673      3.778591
  H      -8.707482      1.848343      3.085234
  H      -5.313245     -1.076590      5.074515
  H      -7.184790     -3.662399      8.705953
  N      -4.768353      3.792064      2.076563
  N      -5.270269      3.814146      0.799196
  H      -6.131510      4.371971      0.765635
  H      -4.593090      4.212412      0.137384
  H      -5.333471      1.880687      1.022020
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.130960583552
  N      -2.898958      4.699288      4.524307
  Mo     -3.874860      3.147553      3.413650
  N      -4.544485      1.471704      4.426014
  C      -3.573612      0.750032      5.243701
  C      -2.386704      1.646559      5.559418
  N      -1.874150      2.253158      4.305987
  C      -0.901180      3.361857      4.509605
  C      -1.572893      4.581302      5.112116
  C      -1.226863      1.229315      3.438225
  C      -1.538106      1.577596      1.995172
  N      -2.979310      1.732981      1.856388
  H      -0.949970      5.470114      4.915577
  H      -1.646585      4.476150      6.208539
  H      -0.508990      3.612482      3.514452
  H      -0.055754      3.015165      5.129431
  H      -1.121883      0.820198      1.311648
  H      -1.064915      2.534800      1.725514
  H      -1.648923      0.243955      3.672532
  H      -0.144853      1.190969      3.646937
  H      -4.029984      0.444956      6.199970
  H      -3.243447     -0.182544      4.752646
  H      -2.700547      2.461703      6.226280
  H      -1.595880      1.071825      6.073219
  C     -10.470978      1.627557      7.648454
  C      -9.205939      2.337311      8.088276
  O      -9.118320      3.563636      8.165705
  N      -8.171309      1.479249      8.390890
  C      -6.837345      1.788394      8.704498
  C      -5.902063      0.748157      8.596295
  C      -4.554623      0.980088      8.831064
  C      -4.132730      2.258668      9.172172
  F      -2.796271      2.469669      9.300101
  C      -5.037271      3.322046      9.304140
  C      -4.569466      4.717630      9.575373
  O      -3.644040      4.968756     10.330124
  C      -5.279093      5.835923      8.782744
  C      -5.236041      5.481501      7.319733
  C      -6.383187      4.989104      6.664551
  C      -6.244303      4.387576      5.423875
  N      -5.049574      4.329462      4.824249
  C      -3.955263      4.918675      5.369980
  C      -4.008183      5.485973      6.654965
  C      -6.400427      3.063895      9.076636
  C      -0.812586     -1.593772      9.088222
  C      -1.403792     -1.921342      7.733704
  O      -2.522997     -1.546833      7.378180
  N      -0.571996     -2.678189      6.934613
  C      -0.779452     -3.132945      5.621107
  C       0.328142     -3.681784      4.945969
  C       0.202140     -4.166646      3.650731
  C      -1.029466     -4.082670      3.012486
  F      -1.120392     -4.611445      1.764075
  C      -2.155857     -3.537088      3.645030
  C      -3.514278     -3.420865      3.029908
  O      -4.518365     -3.462280      3.727974
  C      -3.638305     -3.157644      1.522520
  C      -4.131631     -1.745398      1.350547
  C      -5.506293     -1.480506      1.143473
  C      -5.906510     -0.168880      1.054535
  N      -5.023298      0.841437      1.221770
  C      -3.687610      0.651827      1.526783
  C      -3.241155     -0.698399      1.495607
  C      -2.015774     -3.083139      4.969263
  C      -7.030486     -7.326041     11.929860
  C      -7.270691     -7.462341     10.439233
  O      -7.470098     -8.541948      9.887913
  N      -7.243983     -6.255639      9.764020
  C      -7.437072     -6.004231      8.397221
  C      -7.740314     -7.013520      7.460620
  C      -7.924480     -6.676922      6.123448
  C      -7.812720     -5.355690      5.710942
  F      -8.013784     -5.101037      4.390867
  C      -7.507688     -4.320611      6.610014
  C      -7.349455     -2.869091      6.275403
  O      -7.038036     -2.073818      7.159011
  C      -7.586104     -2.415596      4.845247
  C      -7.338588     -0.960461      4.563978
  C      -8.342608     -0.137546      4.035739
  C      -7.996480      1.161592      3.658708
  N      -6.769938      1.681347      3.774269
  C      -5.801281      0.912174      4.333776
  C      -6.065679     -0.417898      4.736653
  C      -7.324361     -4.684208      7.954766
  H     -10.276281      0.984450      6.776435
  H     -10.859964      0.989572      8.456059
  H     -11.225051      2.376296      7.387715
  H      -8.344768      0.490960      8.216941
  H      -6.225057     -0.242642      8.284108
  H      -3.838351      0.169088      8.695810
  H      -4.742539      6.766702      9.008275
  H      -6.319645      5.940309      9.125476
  H      -7.356159      4.995014      7.153985
  H      -7.065856      3.890251      4.908268
  H      -3.111671      5.874746      7.138496
  H      -7.129969      3.863047      9.168019
  H       0.114512     -1.011061      8.978570
  H      -1.536290     -1.008650      9.663592
  H      -0.566743     -2.511758      9.642763
  H       0.339513     -2.901469      7.327629
  H       1.296815     -3.737705      5.448201
  H       1.046546     -4.620604      3.131758
  H      -2.679007     -3.289632      1.014272
  H      -4.360933     -3.874378      1.108048
  H      -6.229837     -2.286080      1.038401
  H      -6.932762      0.133402      0.854746
  H      -2.190629     -0.916075      1.684390
  H      -2.892283     -2.689846      5.480038
  H      -7.055143     -8.321830     12.382608
  H      -6.054111     -6.860100     12.131730
  H      -7.805110     -6.697962     12.395165
  H      -7.062431     -5.431196     10.331127
  H      -7.827636     -8.044709      7.792707
  H      -8.161153     -7.443632      5.384929
  H      -8.610171     -2.707028      4.562824
  H      -6.923991     -3.021990      4.203457
  H      -9.359842     -0.507015      3.891304
  H      -8.751933      1.822300      3.219400
  H      -5.271416     -1.053246      5.123815
  H      -7.083028     -3.880246      8.654107
  N      -4.773199      3.764557      2.046586
  N      -5.282091      3.748988      0.773874
  H      -6.151104      4.289158      0.732701
  H      -4.616632      4.139837      0.096361
  H      -5.266329      1.827155      1.066094
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.133244142828
  N      -2.936257      4.702211      4.624016
  Mo     -3.882421      3.174993      3.457900
  N      -4.556205      1.479550      4.415341
  C      -3.582344      0.749134      5.233760
  C      -2.404279      1.638237      5.585702
  N      -1.884240      2.270299      4.347212
  C      -0.920982      3.380557      4.590740
  C      -1.613260      4.578691      5.220125
  C      -1.222952      1.269906      3.466029
  C      -1.511077      1.647074      2.023829
  N      -2.948012      1.804369      1.879257
  H      -0.995831      5.478136      5.055569
  H      -1.697705      4.441501      6.312234
  H      -0.520031      3.658656      3.606292
  H      -0.081024      3.026186      5.212677
  H      -1.086597      0.906315      1.327458
  H      -1.038013      2.610475      1.776845
  H      -1.644834      0.281529      3.680874
  H      -0.144284      1.232070      3.689651
  H      -4.039077      0.419286      6.176757
  H      -3.234592     -0.170438      4.723214
  H      -2.728876      2.434179      6.271033
  H      -1.614627      1.056993      6.090826
  C     -10.288203      1.311313      7.380226
  C      -9.066216      2.038561      7.903884
  O      -9.026633      3.259338      8.056775
  N      -8.007378      1.204365      8.185059
  C      -6.698209      1.556287      8.553992
  C      -5.704861      0.575925      8.410742
  C      -4.376531      0.865683      8.689785
  C      -4.037641      2.145542      9.111077
  F      -2.719814      2.429314      9.278820
  C      -5.001292      3.148246      9.283760
  C      -4.618115      4.549315      9.648087
  O      -3.711656      4.797617     10.426352
  C      -5.356565      5.679509      8.898390
  C      -5.299418      5.397637      7.419433
  C      -6.437441      4.925150      6.736616
  C      -6.285325      4.365984      5.478175
  N      -5.085018      4.321758      4.888776
  C      -3.996444      4.902074      5.461852
  C      -4.067554      5.436338      6.762427
  C      -6.342076      2.829410      9.010035
  C      -0.795110     -1.604717      9.000206
  C      -1.396130     -1.944141      7.652744
  O      -2.524946     -1.595481      7.308949
  N      -0.563436     -2.674642      6.836667
  C      -0.787088     -3.118109      5.523660
  C       0.312437     -3.657286      4.828591
  C       0.169991     -4.130517      3.532195
  C      -1.070866     -4.044314      2.912432
  F      -1.177928     -4.552772      1.657788
  C      -2.189361     -3.508597      3.562968
  C      -3.553317     -3.392655      2.951865
  O      -4.553018     -3.415275      3.657774
  C      -3.679166     -3.099193      1.445550
  C      -4.136360     -1.668019      1.288170
  C      -5.504239     -1.375614      1.075232
  C      -5.884035     -0.062709      1.007979
  N      -4.987649      0.927547      1.202726
  C      -3.656265      0.726295      1.515935
  C      -3.226454     -0.632678      1.460151
  C      -2.031968     -3.063069      4.889911
  C      -7.177803     -7.023380     12.155841
  C      -7.376994     -7.223259     10.666932
  O      -7.547893     -8.326000     10.155393
  N      -7.349552     -6.044370      9.945309
  C      -7.510567     -5.848701      8.565818
  C      -7.773321     -6.896785      7.660693
  C      -7.925600     -6.613068      6.307774
  C      -7.821099     -5.307025      5.848632
  F      -7.988830     -5.104523      4.514928
  C      -7.556585     -4.234942      6.715282
  C      -7.410104     -2.795327      6.329135
  O      -7.139004     -1.958770      7.188441
  C      -7.590763     -2.407650      4.870199
  C      -7.336232     -0.965352      4.544492
  C      -8.333136     -0.161595      3.976398
  C      -7.990142      1.132657      3.584279
  N      -6.770434      1.663065      3.718628
  C      -5.809676      0.907641      4.302913
  C      -6.070561     -0.417062      4.725336
  C      -7.405528     -4.544869      8.077048
  H     -10.042332      0.733133      6.476704
  H     -10.674507      0.609409      8.133828
  H     -11.063261      2.046174      7.142791
  H      -8.131061      0.222882      7.944227
  H      -5.967375     -0.413038      8.033889
  H      -3.611151      0.105660      8.523608
  H      -4.848915      6.613841      9.168428
  H      -6.400473      5.734552      9.241436
  H      -7.414882      4.905033      7.216418
  H      -7.102635      3.880711      4.944851
  H      -3.177165      5.811738      7.267337
  H      -7.116083      3.581356      9.128216
  H       0.116561     -1.001119      8.880205
  H      -1.523803     -1.035750      9.585331
  H      -0.522292     -2.517518      9.549093
  H       0.356603     -2.888061      7.213106
  H       1.288174     -3.714885      5.315783
  H       1.007759     -4.575876      2.995959
  H      -2.724297     -3.244093      0.933566
  H      -4.422632     -3.791806      1.029190
  H      -6.239793     -2.166627      0.951786
  H      -6.905289      0.256344      0.808847
  H      -2.182010     -0.867035      1.655432
  H      -2.897404     -2.672089      5.413960
  H      -7.200252     -8.000173     12.647949
  H      -6.213912     -6.535455     12.362271
  H      -7.972606     -6.388727     12.574692
  H      -7.194699     -5.196158     10.483722
  H      -7.854575     -7.916007      8.028297
  H      -8.130593     -7.409762      5.592601
  H      -8.604144     -2.710315      4.563424
  H      -6.906467     -3.040132      4.279184
  H      -9.344597     -0.539232      3.820455
  H      -8.741743      1.781331      3.122450
  H      -5.281403     -1.037867      5.144479
  H      -7.195432     -3.711889      8.751278
  N      -4.769001      3.825502      2.092892
  N      -5.244519      3.830565      0.818805
  H      -6.116868      4.370708      0.761662
  H      -4.557917      4.239339      0.172687
  H      -5.274692      1.904644      1.046707
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.133772793525
  N      -2.947170      4.700985      4.646104
  Mo     -3.875294      3.190357      3.446162
  N      -4.532143      1.469028      4.368711
  C      -3.559247      0.729782      5.176548
  C      -2.385557      1.622568      5.542391
  N      -1.869214      2.285595      4.318532
  C      -0.919383      3.399713      4.586798
  C      -1.624282      4.575479      5.241305
  C      -1.196437      1.312467      3.415693
  C      -1.483859      1.719296      1.982362
  N      -2.921333      1.871042      1.832839
  H      -1.015549      5.484209      5.097370
  H      -1.708406      4.413331      6.330049
  H      -0.519629      3.704231      3.609702
  H      -0.076459      3.040347      5.202084
  H      -1.051981      0.994290      1.273764
  H      -1.015297      2.690242      1.757191
  H      -1.610291      0.315365      3.602277
  H      -0.117883      1.277359      3.640811
  H      -4.017383      0.386511      6.113810
  H      -3.209963     -0.180803      4.653030
  H      -2.717148      2.404016      6.240845
  H      -1.591421      1.038817      6.039712
  C     -10.171983      0.838530      7.375817
  C      -9.002144      1.634344      7.917619
  O      -9.038219      2.854975      8.075848
  N      -7.902609      0.860224      8.213589
  C      -6.614775      1.274688      8.593459
  C      -5.589498      0.323433      8.485231
  C      -4.275963      0.659819      8.777042
  C      -3.980282      1.959114      9.171933
  F      -2.673190      2.284629      9.348883
  C      -4.976073      2.935742      9.313918
  C      -4.629293      4.349507      9.679910
  O      -3.747681      4.611922     10.481543
  C      -5.392880      5.481860      8.951661
  C      -5.323782      5.261267      7.462031
  C      -6.453953      4.801384      6.759555
  C      -6.291616      4.287749      5.484199
  N      -5.088512      4.279932      4.900100
  C      -4.011109      4.858879      5.490698
  C      -4.091539      5.349725      6.807725
  C      -6.304631      2.568043      9.031826
  C      -0.763364     -1.566998      8.943169
  C      -1.374315     -1.895921      7.597725
  O      -2.506542     -1.543269      7.267886
  N      -0.540976     -2.615895      6.770127
  C      -0.758160     -3.053561      5.452367
  C       0.350142     -3.581027      4.762123
  C       0.221427     -4.047096      3.461309
  C      -1.013933     -3.964764      2.830457
  F      -1.105889     -4.471751      1.573613
  C      -2.140977     -3.438849      3.474627
  C      -3.501541     -3.323459      2.858174
  O      -4.503748     -3.368697      3.558966
  C      -3.627284     -3.020014      1.354981
  C      -4.089917     -1.590294      1.208351
  C      -5.458345     -1.298839      0.990057
  C      -5.839654      0.015619      0.921997
  N      -4.943155      1.005668      1.123194
  C      -3.617783      0.798114      1.448744
  C      -3.183858     -0.557042      1.390022
  C      -1.998933     -3.004991      4.807558
  C      -7.400033     -6.644025     12.340876
  C      -7.562159     -6.913216     10.858324
  O      -7.719385     -8.039168     10.394580
  N      -7.517608     -5.768910     10.083358
  C      -7.644272     -5.637673      8.692535
  C      -7.885384     -6.726786      7.830510
  C      -8.004958     -6.506393      6.462475
  C      -7.888485     -5.223049      5.945661
  F      -8.026357     -5.082655      4.600808
  C      -7.643677     -4.111742      6.768178
  C      -7.486339     -2.692146      6.320301
  O      -7.249820     -1.814556      7.150566
  C      -7.624131     -2.366807      4.841908
  C      -7.344886     -0.938956      4.480540
  C      -8.319620     -0.129970      3.882201
  C      -7.954249      1.157772      3.489832
  N      -6.731802      1.674202      3.644950
  C      -5.786775      0.907677      4.243374
  C      -6.072549     -0.409016      4.671095
  C      -7.526724     -4.357900      8.146368
  H      -9.879738      0.279800      6.473697
  H     -10.525939      0.111562      8.121662
  H     -10.986068      1.527366      7.130607
  H      -7.971079     -0.127671      7.972459
  H      -5.819756     -0.682953      8.132759
  H      -3.490876     -0.085646      8.640687
  H      -4.910424      6.418989      9.256961
  H      -6.439684      5.503267      9.289659
  H      -7.430782      4.749305      7.236641
  H      -7.098873      3.806460      4.932598
  H      -3.207619      5.720630      7.327200
  H      -7.104628      3.293478      9.133836
  H       0.146535     -0.960735      8.821560
  H      -1.488561     -1.005513      9.539804
  H      -0.484710     -2.484415      9.481593
  H       0.381225     -2.825593      7.143776
  H       1.322226     -3.635455      5.257144
  H       1.066560     -4.484694      2.930210
  H      -2.673126     -3.160685      0.839950
  H      -4.370200     -3.710248      0.933586
  H      -6.191897     -2.091126      0.862178
  H      -6.861585      0.335124      0.721686
  H      -2.140600     -0.791086      1.593889
  H      -2.874381     -2.629989      5.329079
  H      -7.433186     -7.597040     12.877130
  H      -6.442315     -6.144208     12.548471
  H      -8.206124     -5.992882     12.710250
  H      -7.376229     -4.896321     10.585573
  H      -7.976563     -7.727781      8.243202
  H      -8.194172     -7.335662      5.780555
  H      -8.633345     -2.670189      4.520846
  H      -6.931818     -3.025514      4.291707
  H      -9.331280     -0.496445      3.708314
  H      -8.689720      1.813548      3.011847
  H      -5.299668     -1.036489      5.112252
  H      -7.333592     -3.494187      8.786340
  N      -4.775737      3.868673      2.106492
  N      -5.280929      3.920932      0.842995
  H      -6.170526      4.436107      0.830618
  H      -4.621942      4.377018      0.200116
  H      -5.292116      1.989980      0.989623
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.135753843132
  N      -2.955127      4.695226      4.639175
  Mo     -3.900399      3.171200      3.470225
  N      -4.557856      1.464456      4.423329
  C      -3.584264      0.733490      5.236740
  C      -2.405535      1.628643      5.585236
  N      -1.891720      2.270451      4.349400
  C      -0.935616      3.384307      4.592103
  C      -1.629640      4.575290      5.228119
  C      -1.227803      1.278520      3.460414
  C      -1.520224      1.662625      2.021952
  N      -2.957834      1.820574      1.874655
  H      -1.017413      5.477907      5.062329
  H      -1.707363      4.435054      6.320413
  H      -0.540134      3.669053      3.607335
  H      -0.090590      3.032238      5.208973
  H      -1.096258      0.922705      1.324079
  H      -1.046164      2.626541      1.778621
  H      -1.645744      0.286021      3.664670
  H      -0.148400      1.241720      3.681505
  H      -4.040676      0.403897      6.180965
  H      -3.241247     -0.185239      4.724421
  H      -2.730493      2.421661      6.273730
  H      -1.611519      1.048669      6.087774
  C     -10.149088      1.077796      7.281997
  C      -8.981631      1.848426      7.864234
  O      -9.014955      3.063197      8.065667
  N      -7.889573      1.058812      8.144805
  C      -6.603767      1.454318      8.547882
  C      -5.581882      0.499035      8.434022
  C      -4.269405      0.823016      8.743908
  C      -3.969500      2.113266      9.163460
  F      -2.661977      2.429297      9.354927
  C      -4.962256      3.092061      9.309672
  C      -4.615920      4.501789      9.680622
  O      -3.728465      4.768093     10.474547
  C      -5.369878      5.622995      8.930706
  C      -5.311482      5.353752      7.448877
  C      -6.448748      4.882290      6.765157
  C      -6.296879      4.328903      5.504299
  N      -5.097139      4.296342      4.913069
  C      -4.012849      4.880538      5.484255
  C      -4.081439      5.405778      6.788187
  C      -6.289720      2.737041      9.010320
  C      -0.667277     -1.575014      8.946385
  C      -1.312104     -1.912925      7.618828
  O      -2.453939     -1.565863      7.316896
  N      -0.492552     -2.626881      6.771847
  C      -0.733869     -3.071131      5.460620
  C       0.365537     -3.594633      4.753211
  C       0.217697     -4.065302      3.456290
  C      -1.028738     -3.992614      2.846520
  F      -1.137426     -4.503174      1.592269
  C      -2.148277     -3.472035      3.508460
  C      -3.519308     -3.366040      2.914436
  O      -4.510650     -3.411889      3.630497
  C      -3.668162     -3.067538      1.413534
  C      -4.132490     -1.639146      1.267756
  C      -5.499622     -1.347926      1.041636
  C      -5.878231     -0.032597      0.960831
  N      -4.981904      0.958673      1.159813
  C      -3.659481      0.749034      1.498855
  C      -3.227752     -0.606641      1.449881
  C      -1.986382     -3.032667      4.837260
  C      -7.413727     -6.863035     12.255563
  C      -7.547409     -7.098838     10.764479
  O      -7.671468     -8.216204     10.270713
  N      -7.518135     -5.934729     10.018479
  C      -7.627109     -5.772180      8.629525
  C      -7.829678     -6.845086      7.737587
  C      -7.933940     -6.594200      6.373477
  C      -7.839489     -5.296313      5.889463
  F      -7.961231     -5.125908      4.546689
  C      -7.633009     -4.200122      6.742509
  C      -7.502062     -2.767628      6.331849
  O      -7.310182     -1.905631      7.188965
  C      -7.613585     -2.408604      4.859374
  C      -7.351833     -0.968176      4.528024
  C      -8.335027     -0.163917      3.937464
  C      -7.983018      1.131116      3.555763
  N      -6.764729      1.657909      3.710488
  C      -5.811755      0.898473      4.306569
  C      -6.086517     -0.423002      4.729662
  C      -7.531455     -4.477076      8.116286
  H      -9.849875      0.552280      6.362503
  H     -10.512851      0.324627      7.996547
  H     -10.958417      1.778426      7.054971
  H      -7.957934      0.080569      7.865261
  H      -5.814112     -0.499642      8.064252
  H      -3.489369      0.075842      8.596326
  H      -4.875972      6.563099      9.207870
  H      -6.414598      5.663292      9.273411
  H      -7.424107      4.854241      7.247609
  H      -7.111688      3.841626      4.969367
  H      -3.191575      5.783713      7.292172
  H      -7.085928      3.466810      9.112323
  H       0.235731     -0.964229      8.798209
  H      -1.379109     -1.015391      9.560412
  H      -0.369052     -2.488687      9.480923
  H       0.439904     -2.827529      7.124750
  H       1.346402     -3.641067      5.231578
  H       1.056502     -4.498867      2.911925
  H      -2.721483     -3.210504      0.885247
  H      -4.417460     -3.758434      1.004470
  H      -6.232899     -2.140419      0.912285
  H      -6.897165      0.287255      0.747771
  H      -2.185037     -0.840760      1.657331
  H      -2.856129     -2.663172      5.373597
  H      -7.432212     -7.829702     12.767570
  H      -6.471343     -6.346205     12.490327
  H      -8.240527     -6.240347     12.628414
  H      -7.404838     -5.071765     10.544083
  H      -7.903593     -7.857729      8.124668
  H      -8.093891     -7.410738      5.668981
  H      -8.611117     -2.722054      4.512286
  H      -6.900506     -3.044603      4.308833
  H      -9.342168     -0.541331      3.757422
  H      -8.725291      1.782535      3.082184
  H      -5.305957     -1.046195      5.163464
  H      -7.368469     -3.625174      8.780103
  N      -4.800138      3.832946      2.123332
  N      -5.320276      3.859689      0.864981
  H      -6.211967      4.371370      0.854395
  H      -4.671225      4.303369      0.203603
  H      -5.325728      1.943881      1.082831
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.130078293753
  N      -3.004564      4.717782      4.754876
  Mo     -3.925324      3.206246      3.551951
  N      -4.588736      1.480627      4.474365
  C      -3.623566      0.745683      5.293614
  C      -2.456128      1.641290      5.664356
  N      -1.931673      2.298483      4.441315
  C      -0.979692      3.412307      4.711873
  C      -1.685553      4.591760      5.359832
  C      -1.259365      1.316493      3.546550
  C      -1.540918      1.714133      2.109200
  N      -2.978040      1.877615      1.950335
  H      -1.074525      5.498959      5.217074
  H      -1.776550      4.432767      6.448290
  H      -0.573293      3.714126      3.736860
  H      -0.141121      3.052230      5.332871
  H      -1.111653      0.980465      1.408039
  H      -1.063161      2.679531      1.879614
  H      -1.678645      0.322715      3.737880
  H      -0.181373      1.277213      3.775837
  H      -4.091324      0.405759      6.229880
  H      -3.267766     -0.166129      4.779776
  H      -2.792399      2.426323      6.356122
  H      -1.667112      1.058321      6.169791
  C      -9.935736      1.092191      6.664529
  C      -8.838666      1.822585      7.412527
  O      -8.917049      3.012823      7.722495
  N      -7.754789      1.027687      7.709116
  C      -6.519460      1.411925      8.251556
  C      -5.462740      0.492203      8.153578
  C      -4.188489      0.824917      8.591288
  C      -3.960344      2.088042      9.123932
  F      -2.681142      2.423753      9.436779
  C      -4.993845      3.025184      9.263571
  C      -4.729808      4.416190      9.748987
  O      -3.890092      4.670476     10.597307
  C      -5.504730      5.536497      9.025919
  C      -5.415270      5.303498      7.541046
  C      -6.537723      4.831451      6.831963
  C      -6.361473      4.306398      5.562505
  N      -5.152438      4.297116      4.991077
  C      -4.079761      4.880049      5.590375
  C      -4.175154      5.381714      6.901592
  C      -6.281876      2.660644      8.835122
  C      -0.553507     -1.774097      8.853202
  C      -1.209363     -2.069583      7.520910
  O      -2.351316     -1.706980      7.231956
  N      -0.411769     -2.780854      6.652719
  C      -0.695495     -3.187505      5.339616
  C       0.363988     -3.722328      4.581261
  C       0.155643     -4.154546      3.278699
  C      -1.110234     -4.029863      2.718510
  F      -1.282713     -4.501685      1.456426
  C      -2.189131     -3.494744      3.434633
  C      -3.574738     -3.334878      2.889893
  O      -4.546923     -3.383106      3.631836
  C      -3.753598     -3.006745      1.398924
  C      -4.194934     -1.567806      1.290592
  C      -5.561746     -1.262015      1.091272
  C      -5.931421      0.057123      1.050448
  N      -5.024884      1.036714      1.257139
  C      -3.693118      0.814765      1.560552
  C      -3.276039     -0.546172      1.479542
  C      -1.966093     -3.095821      4.765228
  C      -7.438029     -6.722196     12.441404
  C      -7.531758     -6.987537     10.952203
  O      -7.614945     -8.116072     10.475102
  N      -7.515438     -5.836420     10.185750
  C      -7.596657     -5.703358      8.792014
  C      -7.752739     -6.798729      7.918030
  C      -7.833481     -6.577973      6.547035
  C      -7.761047     -5.287926      6.038383
  F      -7.858484     -5.147420      4.690544
  C      -7.599973     -4.169964      6.873195
  C      -7.497183     -2.743828      6.435942
  O      -7.356876     -1.858775      7.281160
  C      -7.589195     -2.416284      4.955322
  C      -7.351778     -0.977337      4.599017
  C      -8.349234     -0.188816      4.010332
  C      -8.013178      1.107997      3.615634
  N      -6.799355      1.650939      3.757912
  C      -5.835292      0.905070      4.352522
  C      -6.092477     -0.416020      4.785830
  C      -7.521804     -4.416864      8.254427
  H      -9.548850      0.663210      5.728025
  H     -10.337325      0.267325      7.271684
  H     -10.741136      1.797518      6.438008
  H      -7.769620      0.079235      7.329953
  H      -5.634933     -0.481172      7.695920
  H      -3.377165      0.111567      8.452165
  H      -5.051583      6.485565      9.339761
  H      -6.556453      5.526918      9.350045
  H      -7.519719      4.781579      7.300374
  H      -7.162863      3.820513      5.005682
  H      -3.296885      5.757023      7.427572
  H      -7.105095      3.363227      8.922041
  H       0.356279     -1.171196      8.714890
  H      -1.255203     -1.221881      9.485399
  H      -0.264087     -2.705042      9.362723
  H       0.521799     -3.009454      6.985749
  H       1.359470     -3.808094      5.022883
  H       0.961160     -4.596635      2.692269
  H      -2.822246     -3.158817      0.846021
  H      -4.525031     -3.675654      0.994342
  H      -6.302732     -2.046346      0.954271
  H      -6.949367      0.389995      0.859153
  H      -2.232279     -0.794119      1.665571
  H      -2.802488     -2.709953      5.341130
  H      -7.442373     -7.679895     12.970346
  H      -6.515062     -6.176001     12.687260
  H      -8.289428     -6.115585     12.784628
  H      -7.436001     -4.961213     10.697342
  H      -7.810373     -7.805147      8.324234
  H      -7.958254     -7.412299      5.856258
  H      -8.574957     -2.756342      4.599122
  H      -6.853986     -3.048159      4.428748
  H      -9.356310     -0.577261      3.847193
  H      -8.767338      1.749127      3.146778
  H      -5.303556     -1.026234      5.221980
  H      -7.395641     -3.548073      8.904339
  N      -4.792532      3.896453      2.195494
  N      -5.272796      3.954090      0.919662
  H      -6.171116      4.444867      0.895400
  H      -4.614384      4.430718      0.292380
  H      -5.234492      2.020565      1.046642
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.131347400305
  N      -2.965828      4.708532      4.698540
  Mo     -3.855973      3.209524      3.459373
  N      -4.523564      1.467655      4.349367
  C      -3.562982      0.731652      5.175084
  C      -2.409419      1.628329      5.576207
  N      -1.871258      2.303086      4.369756
  C      -0.930486      3.420287      4.669865
  C      -1.655275      4.586481      5.322522
  C      -1.182175      1.333603      3.474832
  C      -1.447255      1.743745      2.037021
  N      -2.883665      1.905606      1.863510
  H      -1.049459      5.500257      5.200769
  H      -1.762128      4.413048      6.407241
  H      -0.511260      3.737660      3.705320
  H      -0.099059      3.058536      5.299343
  H      -1.008690      1.017626      1.334182
  H      -0.968974      2.712114      1.821432
  H      -1.599910      0.336298      3.654415
  H      -0.107017      1.297514      3.718155
  H      -4.037486      0.376803      6.102370
  H      -3.190520     -0.168171      4.651968
  H      -2.760762      2.401242      6.273879
  H      -1.625905      1.042460      6.084704
  C     -10.228708      0.874402      7.591610
  C      -9.036681      1.663932      8.092884
  O      -9.078217      2.878731      8.299097
  N      -7.916475      0.893479      8.306241
  C      -6.628086      1.326404      8.647591
  C      -5.578237      0.397618      8.538691
  C      -4.267055      0.770681      8.808391
  C      -3.997910      2.078691      9.187626
  F      -2.697686      2.436063      9.345657
  C      -5.018862      3.028890      9.330067
  C      -4.725494      4.450568      9.690118
  O      -3.862328      4.758746     10.496358
  C      -5.524381      5.526793      8.927867
  C      -5.423956      5.263581      7.448681
  C      -6.532526      4.781212      6.722495
  C      -6.334582      4.268886      5.449467
  N      -5.117434      4.274387      4.892981
  C      -4.056787      4.859271      5.515086
  C      -4.176917      5.351207      6.827100
  C      -6.338777      2.629625      9.064466
  C      -0.738674     -1.787851      8.817455
  C      -1.322616     -2.084534      7.452158
  O      -2.465239     -1.765822      7.116460
  N      -0.468829     -2.758208      6.610164
  C      -0.700108     -3.152246      5.285357
  C       0.384950     -3.671124      4.552060
  C       0.213878     -4.097123      3.241981
  C      -1.039965     -3.981864      2.651905
  F      -1.178943     -4.447146      1.383603
  C      -2.140764     -3.459432      3.343438
  C      -3.514575     -3.311487      2.764630
  O      -4.504452     -3.364988      3.483257
  C      -3.661028     -2.983255      1.269830
  C      -4.098154     -1.542941      1.158117
  C      -5.460704     -1.238146      0.938736
  C      -5.834063      0.078689      0.921373
  N      -4.936137      1.058662      1.158023
  C      -3.599920      0.843040      1.459013
  C      -3.182127     -0.519258      1.367870
  C      -1.953456     -3.063345      4.679180
  C      -7.657785     -6.523881     12.452704
  C      -7.666546     -6.833580     10.969339
  O      -7.700039     -7.976361     10.521472
  N      -7.633838     -5.704717     10.170952
  C      -7.643128     -5.614970      8.771892
  C      -7.729376     -6.739572      7.925748
  C      -7.741220     -6.562596      6.546161
  C      -7.668161     -5.287440      6.001365
  F      -7.696192     -5.189274      4.646868
  C      -7.575220     -4.141425      6.807957
  C      -7.479506     -2.729291      6.330555
  O      -7.411414     -1.814120      7.153269
  C      -7.493598     -2.450496      4.837469
  C      -7.260418     -1.018958      4.448548
  C      -8.253046     -0.254804      3.821737
  C      -7.923040      1.040089      3.412986
  N      -6.720092      1.602163      3.576783
  C      -5.760817      0.877807      4.203960
  C      -6.012392     -0.439652      4.652881
  C      -7.566382     -4.344165      8.198776
  H      -9.983445      0.356068      6.653782
  H     -10.527871      0.113738      8.327933
  H     -11.064064      1.560983      7.423191
  H      -7.971232     -0.090254      8.025071
  H      -5.791258     -0.620658      8.215301
  H      -3.465315      0.046433      8.668356
  H      -5.083115      6.491043      9.210299
  H      -6.574963      5.514534      9.256426
  H      -7.522147      4.724634      7.174764
  H      -7.125602      3.782604      4.877902
  H      -3.309959      5.733916      7.366342
  H      -7.155714      3.337494      9.172968
  H       0.153173     -1.149983      8.729464
  H      -1.488841     -1.271926      9.424397
  H      -0.438100     -2.715760      9.326243
  H       0.456054     -2.970360      6.976670
  H       1.368938     -3.752371      5.019467
  H       1.037703     -4.528490      2.673206
  H      -2.719214     -3.132917      0.734345
  H      -4.424244     -3.652425      0.850321
  H      -6.197587     -2.022141      0.778980
  H      -6.848430      0.411606      0.719785
  H      -2.140110     -0.766761      1.562057
  H      -2.804157     -2.679599      5.233627
  H      -7.669662     -7.465997     13.008745
  H      -6.761113     -5.949843     12.730139
  H      -8.539066     -5.927522     12.732525
  H      -7.600301     -4.813474     10.659404
  H      -7.787771     -7.734312      8.359877
  H      -7.811824     -7.420080      5.876505
  H      -8.455607     -2.816106      4.443816
  H      -6.723248     -3.087146      4.368596
  H      -9.255071     -0.657228      3.650880
  H      -8.675226      1.665303      2.920417
  H      -5.227363     -1.030193      5.120328
  H      -7.494100     -3.453681      8.826954
  N      -4.680249      3.919619      2.083091
  N      -5.129775      3.981590      0.796784
  H      -6.029965      4.464190      0.757313
  H      -4.463401      4.474535      0.191165
  H      -5.067795      2.040829      0.868311
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.133999360171
  N      -2.971080      4.671255      4.606748
  Mo     -3.903444      3.150682      3.427978
  N      -4.509016      1.413268      4.359609
  C      -3.513725      0.689323      5.150942
  C      -2.349280      1.607102      5.499152
  N      -1.863583      2.276464      4.266042
  C      -0.927067      3.404641      4.509558
  C      -1.634803      4.570571      5.172967
  C      -1.190137      1.310088      3.357971
  C      -1.505969      1.708215      1.930590
  N      -2.945697      1.841870      1.796052
  H      -1.044566      5.488352      5.011191
  H      -1.692638      4.412883      6.264230
  H      -0.552889      3.711550      3.523022
  H      -0.065456      3.061347      5.108331
  H      -1.075503      0.985678      1.218378
  H      -1.051465      2.683967      1.697002
  H      -1.583027      0.305407      3.553631
  H      -0.107732      1.294797      3.565213
  H      -3.952846      0.337794      6.094568
  H      -3.158615     -0.214538      4.620630
  H      -2.683575      2.383433      6.202001
  H      -1.536672      1.037093      5.984469
  C     -10.211097      0.957695      7.740867
  C      -9.007138      1.742984      8.218571
  O      -9.035640      2.961688      8.399678
  N      -7.894993      0.961436      8.435238
  C      -6.589047      1.364158      8.754797
  C      -5.579138      0.395521      8.642589
  C      -4.252077      0.721446      8.883073
  C      -3.921892      2.024832      9.237207
  F      -2.605366      2.334863      9.368152
  C      -4.900917      3.017043      9.380625
  C      -4.543831      4.437487      9.698782
  O      -3.647725      4.730771     10.473032
  C      -5.329431      5.533249      8.942443
  C      -5.295879      5.252387      7.460637
  C      -6.433563      4.765451      6.790426
  C      -6.289794      4.226833      5.520866
  N      -5.099754      4.226556      4.906455
  C      -4.017574      4.821152      5.470042
  C      -4.077081      5.326469      6.781576
  C      -6.241238      2.662322      9.145954
  C      -0.788627     -1.505339      8.938816
  C      -1.405092     -1.830207      7.594946
  O      -2.554132     -1.510168      7.292025
  N      -0.551032     -2.514245      6.752841
  C      -0.739896     -2.962302      5.430985
  C       0.398940     -3.456899      4.766613
  C       0.315248     -3.934172      3.466106
  C      -0.906688     -3.898268      2.805970
  F      -0.947750     -4.416278      1.550358
  C      -2.065202     -3.406413      3.422121
  C      -3.419165     -3.333106      2.786340
  O      -4.425750     -3.410941      3.476683
  C      -3.549038     -3.037375      1.283851
  C      -4.042496     -1.618986      1.139082
  C      -5.412652     -1.346023      0.896445
  C      -5.815223     -0.034279      0.836599
  N      -4.937175      0.968728      1.066460
  C      -3.618531      0.766288      1.407094
  C      -3.159730     -0.576359      1.344829
  C      -1.967644     -2.958234      4.755134
  C      -7.691059     -6.666752     12.315628
  C      -7.742730     -6.954145     10.828722
  O      -7.817958     -8.089520     10.367432
  N      -7.697886     -5.814161     10.046265
  C      -7.737036     -5.698417      8.648906
  C      -7.873482     -6.802779      7.782742
  C      -7.911462     -6.597655      6.407624
  C      -7.815162     -5.314402      5.886427
  F      -7.871227     -5.188399      4.535007
  C      -7.672707     -4.187834      6.713064
  C      -7.548206     -2.768979      6.262451
  O      -7.430480     -1.875413      7.102249
  C      -7.576405     -2.455647      4.776033
  C      -7.305775     -1.020639      4.430268
  C      -8.275325     -0.213960      3.820830
  C      -7.916430      1.081719      3.453183
  N      -6.702542      1.605782      3.632959
  C      -5.757567      0.841813      4.237396
  C      -6.041704     -0.480355      4.652475
  C      -7.638274     -4.418791      8.098976
  H      -9.979283      0.418048      6.810755
  H     -10.513502      0.214515      8.493386
  H     -11.039804      1.650592      7.565650
  H      -7.973291     -0.022101      8.170339
  H      -5.837402     -0.618892      8.337400
  H      -3.488743     -0.042140      8.736509
  H      -4.848798      6.488320      9.191544
  H      -6.365324      5.557550      9.311772
  H      -7.400932      4.717264      7.286814
  H      -7.104227      3.731635      4.992839
  H      -3.186831      5.717730      7.274782
  H      -7.027476      3.401161      9.253233
  H       0.099792     -0.867561      8.818042
  H      -1.524085     -0.979802      9.555061
  H      -0.473598     -2.422697      9.457012
  H       0.376813     -2.694204      7.128216
  H       1.361336     -3.476143      5.282703
  H       1.186923     -4.345260      2.957236
  H      -2.593593     -3.157259      0.766399
  H      -4.277536     -3.744018      0.864106
  H      -6.130471     -2.148959      0.747080
  H      -6.839904      0.270351      0.619365
  H      -2.114642     -0.794069      1.560840
  H      -2.866785     -2.604194      5.252065
  H      -7.715654     -7.616363     12.858388
  H      -6.773214     -6.121111     12.580340
  H      -8.548878     -6.051165     12.624704
  H      -7.628626     -4.932669     10.548232
  H      -7.949338     -7.803682      8.198483
  H      -8.020817     -7.439237      5.723244
  H      -8.551875     -2.784649      4.382531
  H      -6.830881     -3.099187      4.282350
  H      -9.278343     -0.585156      3.622177
  H      -8.650649      1.737210      2.972603
  H      -5.270525     -1.106397      5.098364
  H      -7.527051     -3.543495      8.742606
  N      -4.831039      3.829217      2.111062
  N      -5.381853      3.877172      0.866649
  H      -6.299972      4.344212      0.896359
  H      -4.771514      4.376707      0.207891
  H      -5.335717      1.939577      1.001767
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.136194279455
  N      -3.010454      4.688225      4.725498
  Mo     -3.899414      3.190597      3.485362
  N      -4.523172      1.430656      4.362047
  C      -3.550019      0.700796      5.176809
  C      -2.399828      1.611811      5.570517
  N      -1.883534      2.303014      4.362542
  C      -0.957264      3.430240      4.656683
  C      -1.688853      4.580676      5.326329
  C      -1.187871      1.354070      3.452050
  C      -1.463981      1.780419      2.022260
  N      -2.901285      1.923490      1.852190
  H      -1.098305      5.503873      5.200296
  H      -1.775819      4.399655      6.411846
  H      -0.556422      3.759727      3.688249
  H      -0.111523      3.077454      5.272179
  H      -1.017110      1.069775      1.308593
  H      -0.999419      2.758074      1.818228
  H      -1.589391      0.347909      3.618616
  H      -0.111158      1.330785      3.688351
  H      -4.015215      0.336653      6.103354
  H      -3.175005     -0.195225      4.647864
  H      -2.753558      2.375576      6.277373
  H      -1.600779      1.034636      6.067557
  C     -10.189805      0.739127      7.583131
  C      -9.017650      1.542147      8.108983
  O      -9.096408      2.743734      8.371442
  N      -7.871717      0.797758      8.273355
  C      -6.590046      1.241034      8.631458
  C      -5.531940      0.327806      8.491414
  C      -4.226036      0.702707      8.777646
  C      -3.967362      1.999478      9.205175
  F      -2.670925      2.364325      9.385316
  C      -4.994716      2.937199      9.371012
  C      -4.709009      4.355703      9.757304
  O      -3.844256      4.654806     10.564603
  C      -5.508207      5.442532      9.006617
  C      -5.423676      5.193354      7.522680
  C      -6.536373      4.703030      6.812272
  C      -6.352278      4.195252      5.535976
  N      -5.146369      4.220858      4.956112
  C      -4.084520      4.815904      5.561622
  C      -4.186681      5.296285      6.880458
  C      -6.311664      2.533623      9.090642
  C      -0.584034     -1.802057      8.785190
  C      -1.217239     -2.078901      7.437544
  O      -2.371139     -1.755598      7.153312
  N      -0.377957     -2.719051      6.553125
  C      -0.615764     -3.100862      5.223229
  C       0.482454     -3.588926      4.488809
  C       0.328749     -4.003409      3.173511
  C      -0.922240     -3.909542      2.574954
  F      -1.037591     -4.366711      1.301059
  C      -2.038756     -3.419293      3.264374
  C      -3.413860     -3.291363      2.683788
  O      -4.402100     -3.368744      3.401896
  C      -3.570800     -2.957303      1.191853
  C      -4.034121     -1.524667      1.085074
  C      -5.396386     -1.234606      0.831701
  C      -5.781973      0.079098      0.783282
  N      -4.900570      1.069804      1.046984
  C      -3.584452      0.858292      1.417460
  C      -3.140395     -0.492743      1.327699
  C      -1.869408     -3.034667      4.607920
  C      -7.872667     -6.274906     12.552637
  C      -7.840238     -6.641985     11.082816
  O      -7.851401     -7.801717     10.680005
  N      -7.798439     -5.544116     10.242426
  C      -7.772715     -5.505526      8.840905
  C      -7.826313     -6.660082      8.033212
  C      -7.803207     -6.532023      6.648523
  C      -7.726631     -5.276320      6.060742
  F      -7.721414     -5.226319      4.703415
  C      -7.665876     -4.101528      6.828187
  C      -7.569760     -2.705809      6.303981
  O      -7.538891     -1.760838      7.095302
  C      -7.514235     -2.476684      4.802213
  C      -7.263722     -1.053410      4.399042
  C      -8.233445     -0.288659      3.738151
  C      -7.896817      1.010758      3.356218
  N      -6.702687      1.572431      3.565068
  C      -5.757599      0.840437      4.206117
  C      -6.020141     -0.479380      4.638024
  C      -7.692925     -4.255102      8.224983
  H      -9.940076      0.272671      6.618959
  H     -10.455408     -0.064730      8.285481
  H     -11.048448      1.405593      7.456737
  H      -7.902538     -0.168398      7.940747
  H      -5.736224     -0.681241      8.131406
  H      -3.421435     -0.012266      8.609332
  H      -5.065462      6.405486      9.291904
  H      -6.555175      5.426728      9.344872
  H      -7.516489      4.631032      7.281246
  H      -7.146823      3.701552      4.976311
  H      -3.315000      5.686404      7.406695
  H      -7.134525      3.229876      9.216309
  H       0.298519     -1.154254      8.676819
  H      -1.313753     -1.305425      9.431423
  H      -0.256363     -2.736712      9.263391
  H       0.558278     -2.919524      6.896028
  H       1.465545     -3.654627      4.960390
  H       1.165447     -4.410834      2.606125
  H      -2.627885     -3.087794      0.653298
  H      -4.323924     -3.636808      0.771404
  H      -6.119249     -2.027421      0.654128
  H      -6.796916      0.397366      0.550342
  H      -2.101737     -0.726792      1.554256
  H      -2.734964     -2.684558      5.162537
  H      -7.888568     -7.194825     13.144589
  H      -6.989827     -5.679926     12.829964
  H      -8.767119     -5.678591     12.786734
  H      -7.785940     -4.635089     10.697828
  H      -7.886710     -7.639198      8.500710
  H      -7.848766     -7.413283      6.008252
  H      -8.457946     -2.852020      4.374267
  H      -6.725536     -3.124803      4.385715
  H      -9.222854     -0.691310      3.520724
  H      -8.633445      1.637844      2.842654
  H      -5.246772     -1.075575      5.120017
  H      -7.645843     -3.342475      8.822950
  N      -4.775372      3.904562      2.148328
  N      -5.289810      3.971815      0.892573
  H      -6.211172      4.424899      0.905221
  H      -4.667049      4.488463      0.259919
  H      -5.221270      2.049988      1.036790
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.136306145449
  N      -2.955149      4.672657      4.659195
  Mo     -3.880692      3.162024      3.463565
  N      -4.520411      1.425635      4.389498
  C      -3.545533      0.696179      5.199592
  C      -2.379680      1.599437      5.562647
  N      -1.869357      2.262398      4.336970
  C      -0.922831      3.382577      4.596904
  C      -1.628801      4.558864      5.248998
  C      -1.199207      1.284585      3.436783
  C      -1.494052      1.684625      2.002527
  N      -2.933103      1.845378      1.853502
  H      -1.026357      5.470068      5.095733
  H      -1.706295      4.403768      6.339088
  H      -0.528273      3.685763      3.617474
  H      -0.074907      3.030057      5.209674
  H      -1.071099      0.950578      1.297970
  H      -1.017867      2.649951      1.768894
  H      -1.612153      0.286998      3.630527
  H      -0.119127      1.250883      3.657407
  H      -4.003320      0.351909      6.139577
  H      -3.191086     -0.211843      4.679161
  H      -2.714572      2.380780      6.259188
  H      -1.582616      1.019919      6.059995
  C     -10.167927      1.078399      7.481751
  C      -8.975012      1.829276      8.038558
  O      -9.010110      3.031446      8.310009
  N      -7.861280      1.039262      8.208589
  C      -6.571084      1.430837      8.589130
  C      -5.537598      0.483683      8.462881
  C      -4.223226      0.821886      8.767306
  C      -3.934176      2.111038      9.193484
  F      -2.630386      2.437631      9.389212
  C      -4.935596      3.078934      9.341078
  C      -4.609000      4.493784      9.699918
  O      -3.736183      4.785860     10.500951
  C      -5.394185      5.581825      8.938713
  C      -5.331528      5.286931      7.463457
  C      -6.459298      4.789545      6.778874
  C      -6.296091      4.242333      5.515890
  N      -5.096520      4.239325      4.923968
  C      -4.020337      4.835148      5.503631
  C      -4.100748      5.352301      6.808537
  C      -6.259450      2.714462      9.050038
  C      -0.871516     -1.649431      8.908402
  C      -1.454289     -1.981747      7.550493
  O      -2.615569     -1.722624      7.229881
  N      -0.561085     -2.591889      6.698215
  C      -0.751704     -3.004947      5.370748
  C       0.378521     -3.461939      4.665059
  C       0.264263     -3.907950      3.355492
  C      -0.979432     -3.876930      2.735079
  F      -1.057106     -4.364107      1.469512
  C      -2.125973     -3.418235      3.396457
  C      -3.495024     -3.358164      2.792944
  O      -4.489989     -3.446331      3.500266
  C      -3.642343     -3.039531      1.297586
  C      -4.107784     -1.609203      1.177153
  C      -5.473168     -1.319153      0.946251
  C      -5.860200     -0.004328      0.914897
  N      -4.972385      0.987519      1.146667
  C      -3.641074      0.778197      1.464011
  C      -3.207620     -0.577039      1.388776
  C      -1.994738     -2.999051      4.733170
  C      -7.625316     -6.725469     12.368175
  C      -7.651264     -7.003982     10.878793
  O      -7.681852     -8.137514     10.407628
  N      -7.638750     -5.857800     10.104369
  C      -7.666788     -5.736199      8.707826
  C      -7.756152     -6.841226      7.836361
  C      -7.785365     -6.632238      6.461635
  C      -7.725418     -5.344196      5.946123
  F      -7.771836     -5.213889      4.595087
  C      -7.630355     -4.216624      6.778428
  C      -7.547072     -2.793610      6.331910
  O      -7.487300     -1.897419      7.173786
  C      -7.532055     -2.480408      4.845987
  C      -7.288911     -1.039233      4.495540
  C      -8.282272     -0.248121      3.905493
  C      -7.945810      1.053956      3.528226
  N      -6.732985      1.596747      3.680753
  C      -5.767044      0.846968      4.270238
  C      -6.029488     -0.477303      4.697002
  C      -7.605424     -4.451758      8.163941
  H      -9.918723      0.612777      6.516465
  H     -10.476989      0.277145      8.169108
  H     -10.997704      1.779054      7.348128
  H      -7.924077      0.080290      7.859714
  H      -5.766278     -0.519662      8.098729
  H      -3.429676      0.088712      8.615212
  H      -4.928996      6.541183      9.199350
  H      -6.438998      5.596871      9.284281
  H      -7.435094      4.744496      7.260984
  H      -7.102636      3.743989      4.977210
  H      -3.218309      5.745201      7.314422
  H      -7.062291      3.437390      9.157626
  H      -0.021122     -0.958329      8.810342
  H      -1.643040     -1.181047      9.526743
  H      -0.508385     -2.557537      9.411996
  H       0.374787     -2.742866      7.067106
  H       1.354903     -3.479278      5.154740
  H       1.126455     -4.292231      2.810365
  H      -2.696156     -3.172483      0.764673
  H      -4.390149     -3.726000      0.878532
  H      -6.200937     -2.112092      0.789165
  H      -6.879157      0.315473      0.712188
  H      -2.164118     -0.811299      1.591398
  H      -2.882714     -2.667705      5.264708
  H      -7.620792     -7.679121     12.904366
  H      -6.730585     -6.148434     12.645835
  H      -8.508293     -6.143620     12.672256
  H      -7.605129     -4.977490     10.612326
  H      -7.802657     -7.846093      8.247777
  H      -7.859328     -7.474375      5.773016
  H      -8.489327     -2.833428      4.429044
  H      -6.758488     -3.108151      4.373593
  H      -9.287265     -0.638660      3.726932
  H      -8.698192      1.698034      3.060309
  H      -5.242363     -1.089801      5.133943
  H      -7.532051     -3.576087      8.812509
  N      -4.747602      3.865058      2.113838
  N      -5.263132      3.923937      0.851158
  H      -6.184216      4.371796      0.861069
  H      -4.646398      4.443154      0.215500
  H      -5.193210      1.963653      0.928259
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.138231745950
  N      -2.976059      4.666877      4.668188
  Mo     -3.894429      3.156403      3.468811
  N      -4.519198      1.413451      4.385118
  C      -3.541092      0.688317      5.197105
  C      -2.379093      1.597665      5.561687
  N      -1.874315      2.264340      4.335548
  C      -0.934734      3.388532      4.595841
  C      -1.646963      4.558387      5.252610
  C      -1.199686      1.293105      3.432962
  C      -1.490800      1.698364      1.999942
  N      -2.928057      1.855412      1.846414
  H      -1.050347      5.473629      5.100118
  H      -1.720298      4.399656      6.342605
  H      -0.543967      3.695976      3.616116
  H      -0.083710      3.039996      5.206529
  H      -1.062783      0.969210      1.293246
  H      -1.017460      2.666361      1.771778
  H      -1.609029      0.293399      3.621411
  H      -0.120283      1.262621      3.655754
  H      -3.997939      0.340850      6.134824
  H      -3.181037     -0.218915      4.676825
  H      -2.717951      2.375877      6.260177
  H      -1.576794      1.023004      6.057220
  C     -10.105203      0.906702      7.509662
  C      -8.936948      1.693229      8.068871
  O      -9.011434      2.892183      8.345575
  N      -7.799759      0.936972      8.236886
  C      -6.518912      1.360788      8.617624
  C      -5.467702      0.435919      8.488413
  C      -4.160475      0.801077      8.785557
  C      -3.894924      2.096742      9.210886
  F      -2.597221      2.449827      9.403013
  C      -4.914849      3.044407      9.364424
  C      -4.615564      4.466252      9.727998
  O      -3.741315      4.770270     10.522722
  C      -5.406742      5.548863      8.961176
  C      -5.345020      5.261500      7.482956
  C      -6.471900      4.765062      6.798772
  C      -6.309008      4.219850      5.534943
  N      -5.110705      4.220932      4.939639
  C      -4.036711      4.821166      5.516611
  C      -4.115985      5.334718      6.823675
  C      -6.232304      2.651100      9.077874
  C      -0.801875     -1.659747      8.892780
  C      -1.411437     -1.975060      7.542726
  O      -2.579721     -1.716135      7.252758
  N      -0.530232     -2.570435      6.666538
  C      -0.730620     -2.979171      5.337459
  C       0.402377     -3.422130      4.627733
  C       0.292368     -3.861033      3.315900
  C      -0.950790     -3.839095      2.695027
  F      -1.019952     -4.320206      1.426498
  C      -2.102362     -3.396401      3.358647
  C      -3.472947     -3.343720      2.755921
  O      -4.465366     -3.452336      3.463423
  C      -3.628830     -3.022805      1.261166
  C      -4.091022     -1.590659      1.143098
  C      -5.454211     -1.294240      0.899146
  C      -5.834582      0.022294      0.854694
  N      -4.943068      1.008521      1.095956
  C      -3.623674      0.790972      1.440864
  C      -3.190370     -0.562865      1.367554
  C      -1.975595     -2.983176      4.699300
  C      -7.756780     -6.582855     12.420197
  C      -7.755342     -6.893448     10.937073
  O      -7.772298     -8.037009     10.490494
  N      -7.734477     -5.763939     10.138748
  C      -7.738386     -5.670911      8.739610
  C      -7.807491     -6.793225      7.888638
  C      -7.813056     -6.611431      6.509774
  C      -7.748928     -5.333683      5.970059
  F      -7.772341     -5.229929      4.616054
  C      -7.673312     -4.189766      6.781520
  C      -7.586728     -2.775654      6.309048
  O      -7.559773     -1.861964      7.134311
  C      -7.533461     -2.490938      4.817875
  C      -7.283798     -1.054579      4.457742
  C      -8.266447     -0.267081      3.845397
  C      -7.925547      1.032778      3.468678
  N      -6.717791      1.577245      3.643536
  C      -5.762054      0.830418      4.252434
  C      -6.028884     -0.492377      4.678248
  C      -7.672768     -4.397232      8.171544
  H      -9.841531      0.453132      6.542431
  H     -10.388097      0.093130      8.193779
  H     -10.957036      1.581000      7.378961
  H      -7.836454     -0.022974      7.886469
  H      -5.677652     -0.572365      8.127244
  H      -3.356471      0.081514      8.629285
  H      -4.947688      6.511399      9.220797
  H      -6.450458      5.556955      9.309556
  H      -7.446530      4.716138      7.281788
  H      -7.115080      3.719810      4.997935
  H      -3.233859      5.730171      7.328042
  H      -7.050082      3.354645      9.192439
  H       0.043319     -0.963396      8.787501
  H      -1.561595     -1.204374      9.534852
  H      -0.424540     -2.573447      9.374843
  H       0.411874     -2.717270      7.020375
  H       1.379241     -3.432768      5.116367
  H       1.158254     -4.233534      2.768694
  H      -2.686357     -3.157488      0.723156
  H      -4.382045     -3.705818      0.846651
  H      -6.183280     -2.084091      0.734483
  H      -6.850338      0.346530      0.635089
  H      -2.150491     -0.800211      1.584884
  H      -2.867445     -2.667236      5.233312
  H      -7.756048     -7.524677     12.976875
  H      -6.870450     -5.994549     12.700548
  H      -8.648114     -6.000046     12.696350
  H      -7.713928     -4.873213     10.628706
  H      -7.857199     -7.789868      8.318801
  H      -7.871532     -7.467140      5.836751
  H      -8.479037     -2.851403      4.380897
  H      -6.747744     -3.124868      4.376049
  H      -9.265503     -0.658327      3.648777
  H      -8.670046      1.674533      2.985458
  H      -5.249512     -1.101876      5.133153
  H      -7.614714     -3.508597      8.803726
  N      -4.781321      3.863517      2.136047
  N      -5.314389      3.935443      0.884934
  H      -6.249740      4.359413      0.913094
  H      -4.716221      4.479442      0.251770
  H      -5.234210      1.999016      0.946972
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.138169095023
  N      -2.965178      4.634605      4.686747
  Mo     -3.889502      3.137180      3.474909
  N      -4.501488      1.383689      4.377970
  C      -3.517149      0.651057      5.177475
  C      -2.354106      1.558132      5.545057
  N      -1.858068      2.240872      4.324905
  C      -0.921250      3.364532      4.591758
  C      -1.632503      4.526317      5.261366
  C      -1.184611      1.283129      3.407683
  C      -1.481910      1.703831      1.980772
  N      -2.920163      1.860211      1.832481
  H      -1.039197      5.444103      5.111444
  H      -1.699026      4.359741      6.350628
  H      -0.535749      3.682081      3.613184
  H      -0.066150      3.013768      5.195479
  H      -1.055665      0.983087      1.264692
  H      -1.010406      2.674782      1.761555
  H      -1.589476      0.280251      3.585817
  H      -0.104114      1.254260      3.625712
  H      -3.965594      0.294922      6.115487
  H      -3.158472     -0.250532      4.646308
  H      -2.688985      2.326827      6.255844
  H      -1.547591      0.978800      6.028628
  C     -10.061774      0.909896      7.318196
  C      -8.910503      1.676726      7.936771
  O      -8.982907      2.874715      8.218920
  N      -7.793387      0.903215      8.151818
  C      -6.526947      1.304322      8.598464
  C      -5.493763      0.353078      8.539033
  C      -4.193660      0.693516      8.889958
  C      -3.916568      1.990528      9.302428
  F      -2.619739      2.316249      9.541509
  C      -4.920182      2.962879      9.400076
  C      -4.603921      4.382599      9.761226
  O      -3.758753      4.676430     10.590540
  C      -5.382487      5.476537      8.996740
  C      -5.320764      5.204777      7.516091
  C      -6.450427      4.715787      6.831680
  C      -6.292678      4.179115      5.564237
  N      -5.096542      4.183880      4.964591
  C      -4.020857      4.781524      5.540374
  C      -4.093535      5.283592      6.852871
  C      -6.231904      2.594919      9.056102
  C      -0.906181     -1.667760      8.872029
  C      -1.480818     -1.982362      7.506388
  O      -2.663606     -1.803267      7.212347
  N      -0.554768     -2.489531      6.621500
  C      -0.726563     -2.883391      5.285579
  C       0.427148     -3.268981      4.575500
  C       0.339453     -3.696598      3.258280
  C      -0.902302     -3.721164      2.633340
  F      -0.945253     -4.194511      1.360748
  C      -2.073087     -3.331278      3.297328
  C      -3.446734     -3.327307      2.698341
  O      -4.432155     -3.463542      3.410921
  C      -3.623757     -3.013318      1.205542
  C      -4.086120     -1.580450      1.097620
  C      -5.450202     -1.281611      0.862570
  C      -5.828639      0.035057      0.823498
  N      -4.934178      1.019698      1.062810
  C      -3.615218      0.800171      1.410312
  C      -3.183639     -0.553893      1.325739
  C      -1.966184     -2.927052      4.641645
  C      -7.754803     -6.488645     12.500349
  C      -7.759699     -6.817646     11.021264
  O      -7.774037     -7.966579     10.588931
  N      -7.747471     -5.698020     10.208941
  C      -7.758060     -5.622411      8.808922
  C      -7.828819     -6.755291      7.972209
  C      -7.840571     -6.590772      6.591228
  C      -7.779828     -5.319876      6.035264
  F      -7.809549     -5.232434      4.680375
  C      -7.702606     -4.166002      6.832337
  C      -7.617749     -2.758814      6.342059
  O      -7.605075     -1.834651      7.157169
  C      -7.539397     -2.493460      4.848025
  C      -7.280213     -1.061765      4.476959
  C      -8.261139     -0.268123      3.869202
  C      -7.913947      1.028227      3.487514
  N      -6.701848      1.564001      3.654071
  C      -5.747565      0.809720      4.255271
  C      -6.019514     -0.510211      4.684525
  C      -7.697199     -4.355848      8.224877
  H      -9.759692      0.462093      6.359773
  H     -10.384313      0.093033      7.980450
  H     -10.898826      1.595838      7.155964
  H      -7.828671     -0.056837      7.794585
  H      -5.711935     -0.657166      8.189082
  H      -3.400955     -0.046184      8.785091
  H      -4.919401      6.434140      9.267211
  H      -6.427477      5.487408      9.341567
  H      -7.423013      4.662921      7.318453
  H      -7.101092      3.683064      5.027061
  H      -3.209169      5.674357      7.356834
  H      -7.038294      3.317870      9.121754
  H      -0.114206     -0.907750      8.797966
  H      -1.702216     -1.291311      9.521311
  H      -0.465976     -2.566468      9.328275
  H       0.392075     -2.588817      6.979233
  H       1.401687     -3.246786      5.068375
  H       1.221562     -4.027299      2.710171
  H      -2.690013     -3.146008      0.652744
  H      -4.382954     -3.697127      0.804110
  H      -6.181202     -2.069830      0.698722
  H      -6.846170      0.360268      0.610569
  H      -2.143896     -0.793296      1.540812
  H      -2.870823     -2.650258      5.175390
  H      -7.745414     -7.423470     13.068579
  H      -6.870582     -5.891609     12.768529
  H      -8.648181     -5.907841     12.774040
  H      -7.727497     -4.801229     10.687803
  H      -7.874831     -7.746570      8.414921
  H      -7.901183     -7.454835      5.929210
  H      -8.479618     -2.854959      4.400380
  H      -6.750294     -3.136295      4.425739
  H      -9.262912     -0.651991      3.677935
  H      -8.657412      1.674726      3.009233
  H      -5.240563     -1.123153      5.135658
  H      -7.638954     -3.459429      8.845887
  N      -4.776766      3.862571      2.152036
  N      -5.359539      3.931140      0.930027
  H      -6.299699      4.340352      1.000860
  H      -4.795292      4.485189      0.274661
  H      -5.271074      1.984631      1.064061
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.139310851334
  N      -2.971572      4.641414      4.704635
  Mo     -3.893003      3.141971      3.496923
  N      -4.503361      1.387192      4.405667
  C      -3.524287      0.658961      5.212878
  C      -2.362103      1.567812      5.575390
  N      -1.865799      2.242976      4.351215
  C      -0.927723      3.367272      4.614354
  C      -1.639312      4.531549      5.281636
  C      -1.195536      1.279486      3.436759
  C      -1.489503      1.697515      2.008076
  N      -2.926643      1.862841      1.854995
  H      -1.045387      5.448825      5.131322
  H      -1.707335      4.366652      6.371079
  H      -0.541261      3.682034      3.635309
  H      -0.073096      3.017184      5.219361
  H      -1.065717      0.971685      1.295574
  H      -1.011323      2.664725      1.786543
  H      -1.605311      0.278571      3.615914
  H      -0.115265      1.245138      3.655760
  H      -3.978823      0.308631      6.151321
  H      -3.165402     -0.246985      4.690747
  H      -2.697737      2.341870      6.279874
  H      -1.555725      0.991560      6.063505
  C     -10.018955      0.902691      7.211441
  C      -8.884448      1.670726      7.859075
  O      -8.982384      2.856637      8.182984
  N      -7.752730      0.912523      8.051546
  C      -6.499056      1.322294      8.524450
  C      -5.447005      0.391476      8.455632
  C      -4.159442      0.747732      8.838415
  C      -3.912361      2.038122      9.288132
  F      -2.625953      2.378811      9.561355
  C      -4.934509      2.990353      9.389370
  C      -4.644021      4.408768      9.775949
  O      -3.807124      4.702782     10.613393
  C      -5.413164      5.502581      9.002254
  C      -5.340495      5.225428      7.523194
  C      -6.467347      4.734719      6.834668
  C      -6.302683      4.187217      5.572938
  N      -5.102932      4.187577      4.981885
  C      -4.030171      4.788543      5.558698
  C      -4.108663      5.298289      6.867497
  C      -6.233866      2.606197      9.018471
  C      -0.854521     -1.768694      8.878574
  C      -1.451826     -2.035620      7.512397
  O      -2.631985     -1.817629      7.234950
  N      -0.544386     -2.540768      6.606513
  C      -0.736433     -2.915182      5.266974
  C       0.408047     -3.292873      4.538027
  C       0.304714     -3.699978      3.215543
  C      -0.943931     -3.713995      2.605205
  F      -1.002019     -4.168606      1.326247
  C      -2.107120     -3.334204      3.288330
  C      -3.485367     -3.324177      2.700718
  O      -4.466097     -3.479455      3.415778
  C      -3.667044     -3.002190      1.210542
  C      -4.114030     -1.564897      1.105954
  C      -5.475281     -1.256751      0.867473
  C      -5.844678      0.063279      0.831993
  N      -4.943879      1.040174      1.076877
  C      -3.628158      0.809905      1.428443
  C      -3.205278     -0.546433      1.340011
  C      -1.984923     -2.949706      4.637521
  C      -7.774806     -6.472295     12.527742
  C      -7.756843     -6.808576     11.050277
  O      -7.745889     -7.959805     10.623441
  N      -7.754783     -5.692783     10.232375
  C      -7.749781     -5.624219      8.831960
  C      -7.792500     -6.762335      8.000336
  C      -7.789882     -6.605199      6.618354
  C      -7.741649     -5.336292      6.056484
  F      -7.756248     -5.255794      4.700954
  C      -7.692624     -4.177258      6.848561
  C      -7.622925     -2.771825      6.351592
  O      -7.644243     -1.844070      7.162374
  C      -7.515619     -2.513179      4.858281
  C      -7.265685     -1.080016      4.485342
  C      -8.248907     -0.293536      3.871840
  C      -7.907252      1.004560      3.489549
  N      -6.699654      1.549493      3.663241
  C      -5.743812      0.803597      4.273588
  C      -6.009103     -0.519612      4.699045
  C      -7.701924     -4.359721      8.242101
  H      -9.706366      0.495357      6.238479
  H     -10.324874      0.055738      7.843183
  H     -10.869925      1.576524      7.072181
  H      -7.770017     -0.037382      7.664525
  H      -5.640328     -0.614752      8.079276
  H      -3.350390      0.026413      8.735572
  H      -4.951135      6.459767      9.276295
  H      -6.461623      5.516672      9.337006
  H      -7.443075      4.687482      7.315635
  H      -7.108192      3.688563      5.033732
  H      -3.226487      5.691017      7.373877
  H      -7.055294      3.311364      9.091019
  H      -0.048400     -1.022467      8.815278
  H      -1.634318     -1.396112      9.549115
  H      -0.426710     -2.688072      9.304683
  H       0.404979     -2.660199      6.951597
  H       1.388260     -3.279045      5.020043
  H       1.180086     -4.023347      2.652307
  H      -2.737473     -3.147244      0.653070
  H      -4.437687     -3.673854      0.810629
  H      -6.210751     -2.040050      0.699038
  H      -6.858768      0.397381      0.618738
  H      -2.167877     -0.794037      1.558284
  H      -2.884685     -2.686321      5.187446
  H      -7.753643     -7.403931     13.100956
  H      -6.905342     -5.856659     12.802473
  H      -8.682306     -5.907538     12.788668
  H      -7.755303     -4.793430     10.706937
  H      -7.828308     -7.751981      8.447826
  H      -7.829190     -7.473588      5.960252
  H      -8.442824     -2.887487      4.394035
  H      -6.711183     -3.148835      4.454682
  H      -9.247441     -0.685267      3.675168
  H      -8.652004      1.645274      3.005262
  H      -5.228302     -1.129160      5.152450
  H      -7.666175     -3.459372      8.859240
  N      -4.782533      3.874667      2.180497
  N      -5.351292      3.964329      0.949215
  H      -6.307050      4.333158      1.014661
  H      -4.798287      4.552308      0.314729
  H      -5.235234      2.031759      1.020366
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.139580135628
  N      -2.938350      4.626698      4.676825
  Mo     -3.876358      3.127393      3.481471
  N      -4.509385      1.388847      4.411252
  C      -3.538567      0.654639      5.222892
  C      -2.368444      1.553378      5.585172
  N      -1.860728      2.213361      4.358192
  C      -0.910712      3.328661      4.613029
  C      -1.610754      4.509113      5.261679
  C      -1.198924      1.232115      3.457142
  C      -1.483491      1.636759      2.022807
  N      -2.918503      1.817721      1.865969
  H      -1.005047      5.416927      5.101214
  H      -1.686028      4.360380      6.352958
  H      -0.515827      3.627474      3.632351
  H      -0.063025      2.976038      5.226156
  H      -1.068343      0.896267      1.320418
  H      -0.992785      2.594937      1.789958
  H      -1.621817      0.238245      3.647555
  H      -0.119693      1.187471      3.679728
  H      -3.998081      0.311652      6.161427
  H      -3.188064     -0.256478      4.704182
  H      -2.698045      2.335313      6.283830
  H      -1.570540      0.970913      6.079420
  C      -9.981305      0.921594      7.239283
  C      -8.852572      1.705957      7.877242
  O      -8.969321      2.887486      8.211505
  N      -7.704046      0.968122      8.045865
  C      -6.451521      1.394511      8.507430
  C      -5.386336      0.478647      8.430110
  C      -4.100877      0.853082      8.804243
  C      -3.869405      2.146827      9.253338
  F      -2.587597      2.503530      9.523807
  C      -4.903942      3.086073      9.357087
  C      -4.631025      4.509476      9.737002
  O      -3.787271      4.817273     10.562631
  C      -5.392721      5.594001      8.941101
  C      -5.317002      5.292358      7.466644
  C      -6.447747      4.813955      6.774638
  C      -6.283270      4.243174      5.523343
  N      -5.077921      4.209950      4.944370
  C      -4.000083      4.802951      5.520035
  C      -4.079730      5.334458      6.819921
  C      -6.199950      2.682281      8.997673
  C      -1.013514     -1.767785      8.945975
  C      -1.580503     -2.040866      7.568062
  O      -2.765807     -1.874278      7.278291
  N      -0.640030     -2.490802      6.666369
  C      -0.801471     -2.862949      5.322445
  C       0.362928     -3.201170      4.605731
  C       0.286997     -3.611678      3.282341
  C      -0.954008     -3.668207      2.658388
  F      -0.981659     -4.126493      1.379804
  C      -2.136354     -3.325253      3.328309
  C      -3.511251     -3.361737      2.731648
  O      -4.490410     -3.537713      3.444434
  C      -3.700825     -3.046052      1.241471
  C      -4.141047     -1.605590      1.138329
  C      -5.500296     -1.286371      0.902383
  C      -5.859444      0.036074      0.868801
  N      -4.950267      1.006967      1.108421
  C      -3.633182      0.767850      1.451270
  C      -3.223538     -0.593176      1.368097
  C      -2.039839     -2.933847      4.677645
  C      -7.660989     -6.657182     12.446641
  C      -7.682571     -6.952852     10.960597
  O      -7.692564     -8.091883     10.502274
  N      -7.690822     -5.815157     10.173647
  C      -7.719113     -5.708357      8.776043
  C      -7.796237     -6.822722      7.915260
  C      -7.825521     -6.627986      6.538433
  C      -7.774635     -5.344867      6.010173
  F      -7.821906     -5.226698      4.658202
  C      -7.691197     -4.208614      6.831891
  C      -7.613287     -2.791407      6.370852
  O      -7.628007     -1.885919      7.206396
  C      -7.535413     -2.495764      4.882833
  C      -7.288829     -1.055654      4.531405
  C      -8.282470     -0.255242      3.953520
  C      -7.938067      1.041342      3.566241
  N      -6.719983      1.573599      3.705710
  C      -5.757324      0.818358      4.293901
  C      -6.024671     -0.503939      4.721702
  C      -7.670073     -4.428781      8.219865
  H      -9.676132      0.532084      6.256411
  H     -10.258551      0.060857      7.865481
  H     -10.848297      1.578900      7.121898
  H      -7.717032      0.015854      7.664378
  H      -5.567751     -0.530256      8.055604
  H      -3.279554      0.144611      8.699403
  H      -4.922949      6.551407      9.200461
  H      -6.441538      5.624168      9.273963
  H      -7.428878      4.795278      7.245725
  H      -7.093468      3.751583      4.984671
  H      -3.194786      5.719507      7.327277
  H      -7.031732      3.373050      9.081940
  H      -0.246606     -0.979825      8.905969
  H      -1.819571     -1.447767      9.612845
  H      -0.543881     -2.671325      9.361753
  H       0.308397     -2.578165      7.023219
  H       1.336756     -3.156692      5.098579
  H       1.178547     -3.906239      2.728810
  H      -2.776761     -3.195403      0.676579
  H      -4.476697     -3.716597      0.850360
  H      -6.242598     -2.063501      0.735929
  H      -6.871067      0.377747      0.658569
  H      -2.187017     -0.848043      1.580687
  H      -2.952152     -2.689743      5.214183
  H      -7.631373     -7.604297     12.993450
  H      -6.781045     -6.054233     12.715972
  H      -8.558064     -6.094738     12.745757
  H      -7.670507     -4.929165     10.672335
  H      -7.833683     -7.823725      8.336605
  H      -7.892459     -7.477496      5.858326
  H      -8.471463     -2.858512      4.427461
  H      -6.740286     -3.124616      4.451039
  H      -9.289292     -0.638055      3.779370
  H      -8.688670      1.689473      3.101249
  H      -5.237631     -1.120117      5.154159
  H      -7.608577     -3.546290      8.860184
  N      -4.735599      3.862205      2.143906
  N      -5.318081      3.943375      0.919222
  H      -6.274389      4.308310      0.993468
  H      -4.775786      4.535124      0.279618
  H      -5.221745      1.993853      0.970607
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.140077946713
  N      -2.934812      4.615041      4.684052
  Mo     -3.867203      3.116293      3.487820
  N      -4.491963      1.374396      4.418351
  C      -3.521298      0.644728      5.235134
  C      -2.351818      1.544996      5.591556
  N      -1.849346      2.202130      4.360973
  C      -0.901470      3.320278      4.614053
  C      -1.605460      4.498264      5.267049
  C      -1.190562      1.220415      3.458064
  C      -1.472917      1.628451      2.023838
  N      -2.906508      1.815517      1.864872
  H      -1.002780      5.408522      5.108710
  H      -1.679102      4.346340      6.358063
  H      -0.509377      3.620952      3.632803
  H      -0.051558      2.969733      5.225405
  H      -1.059104      0.888150      1.320503
  H      -0.978407      2.585242      1.792885
  H      -1.616378      0.227336      3.646556
  H      -0.111629      1.171737      3.680913
  H      -3.981525      0.306118      6.175449
  H      -3.169210     -0.269401      4.722066
  H      -2.680660      2.328470      6.288830
  H      -1.550871      0.965510      6.084636
  C      -9.929191      0.919351      7.153476
  C      -8.807937      1.702836      7.805727
  O      -8.916275      2.893891      8.107461
  N      -7.672345      0.956458      8.018000
  C      -6.431694      1.381692      8.510476
  C      -5.367607      0.461184      8.480595
  C      -4.092006      0.841723      8.882453
  C      -3.870383      2.141708      9.316620
  F      -2.595161      2.499510      9.615369
  C      -4.905571      3.083450      9.379481
  C      -4.638635      4.510244      9.749029
  O      -3.820122      4.824293     10.597318
  C      -5.396300      5.590330      8.943881
  C      -5.317913      5.284585      7.470920
  C      -6.446542      4.801219      6.778909
  C      -6.278466      4.224951      5.530197
  N      -5.071517      4.190096      4.955171
  C      -3.996152      4.788527      5.529546
  C      -4.079265      5.325013      6.826887
  C      -6.190457      2.677109      8.986274
  C      -1.156473     -1.846340      8.964708
  C      -1.701664     -2.095743      7.573550
  O      -2.885162     -1.940963      7.272313
  N      -0.740342     -2.499778      6.671957
  C      -0.878785     -2.850460      5.319600
  C       0.301336     -3.144514      4.609369
  C       0.249813     -3.529536      3.277312
  C      -0.982587     -3.605154      2.638600
  F      -0.983123     -4.035154      1.349838
  C      -2.180571     -3.305896      3.301659
  C      -3.547787     -3.364244      2.688884
  O      -4.530965     -3.561925      3.389940
  C      -3.726073     -3.038939      1.199429
  C      -4.147855     -1.592498      1.101690
  C      -5.502083     -1.260633      0.854035
  C      -5.848979      0.064961      0.820772
  N      -4.934336      1.025869      1.076551
  C      -3.624235      0.773860      1.436620
  C      -3.223909     -0.589673      1.347444
  C      -2.108251     -2.939976      4.659740
  C      -7.577571     -6.608026     12.476418
  C      -7.609488     -6.915752     10.993026
  O      -7.609996     -8.058400     10.543806
  N      -7.639698     -5.784464     10.197458
  C      -7.682630     -5.688720      8.799373
  C      -7.756914     -6.810295      7.947862
  C      -7.800594     -6.626420      6.569907
  C      -7.766566     -5.347001      6.031515
  F      -7.826148     -5.239322      4.679104
  C      -7.688226     -4.203729      6.843792
  C      -7.628838     -2.789441      6.370875
  O      -7.631237     -1.878100      7.199788
  C      -7.535023     -2.506389      4.881758
  C      -7.277027     -1.070312      4.523243
  C      -8.265497     -0.266942      3.940818
  C      -7.915388      1.027772      3.554362
  N      -6.696774      1.556842      3.701087
  C      -5.738872      0.800439      4.295225
  C      -6.010671     -0.523869      4.717537
  C      -7.651615     -4.412944      8.233095
  H      -9.603918      0.508678      6.185826
  H     -10.231463      0.072761      7.787310
  H     -10.785295      1.584050      7.002534
  H      -7.690026     -0.006647      7.663866
  H      -5.539627     -0.554601      8.119341
  H      -3.267021      0.133448      8.816048
  H      -4.925904      6.547797      9.201974
  H      -6.446205      5.623075      9.273533
  H      -7.428825      4.782450      7.248318
  H      -7.086607      3.729309      4.992371
  H      -3.195742      5.713108      7.334455
  H      -7.023136      3.371053      9.034678
  H      -0.410243     -1.037794      8.955487
  H      -1.977364     -1.566747      9.631647
  H      -0.667602     -2.748605      9.360397
  H       0.205559     -2.575132      7.037991
  H       1.268414     -3.085072      5.113734
  H       1.154347     -3.789613      2.727583
  H      -2.801560     -3.199143      0.638032
  H      -4.510675     -3.695476      0.802717
  H      -6.249046     -2.030671      0.676020
  H      -6.854893      0.416841      0.600035
  H      -2.191958     -0.854373      1.570476
  H      -3.032489     -2.734306      5.191934
  H      -7.527907     -7.550162     13.030339
  H      -6.704472     -5.989429     12.731898
  H      -8.480116     -6.057036     12.780208
  H      -7.624943     -4.894522     10.689080
  H      -7.780258     -7.808354      8.377065
  H      -7.865255     -7.481692      5.896909
  H      -8.470300     -2.865683      4.422279
  H      -6.741405     -3.143883      4.460087
  H      -9.272960     -0.646538      3.763437
  H      -8.661786      1.677946      3.085613
  H      -5.227782     -1.144257      5.151504
  H      -7.593078     -3.525070      8.866101
  N      -4.737238      3.859870      2.162907
  N      -5.315686      3.959486      0.937884
  H      -6.287293      4.282622      1.013980
  H      -4.791076      4.584279      0.315204
  H      -5.193187      2.025769      0.948880
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.140390120609
  N      -2.935265      4.603769      4.695525
  Mo     -3.865600      3.109435      3.494420
  N      -4.469512      1.354125      4.418499
  C      -3.500221      0.626658      5.236601
  C      -2.334361      1.533549      5.590921
  N      -1.838811      2.198411      4.361714
  C      -0.896625      3.319529      4.615898
  C      -1.604306      4.490881      5.274779
  C      -1.179577      1.224968      3.449230
  C      -1.464043      1.643862      2.019457
  N      -2.897918      1.831005      1.855355
  H      -1.006724      5.404548      5.117500
  H      -1.674494      4.335481      6.365567
  H      -0.508696      3.626770      3.635056
  H      -0.042672      2.971213      5.223220
  H      -1.047400      0.909552      1.311533
  H      -0.970138      2.603131      1.797532
  H      -1.602405      0.228969      3.627389
  H      -0.099866      1.176534      3.669344
  H      -3.963047      0.285762      6.175752
  H      -3.143820     -0.286461      4.726341
  H      -2.665963      2.313925      6.290131
  H      -1.528641      0.956856      6.081738
  C      -9.918065      0.862893      7.145307
  C      -8.798401      1.654639      7.789973
  O      -8.918502      2.842155      8.102119
  N      -7.653074      0.918620      7.987974
  C      -6.417556      1.347142      8.489588
  C      -5.353629      0.426650      8.470820
  C      -4.083337      0.808230      8.887472
  C      -3.863575      2.106592      9.328933
  F      -2.590019      2.460838      9.640075
  C      -4.899695      3.047917      9.383564
  C      -4.638660      4.473920      9.761339
  O      -3.843099      4.788160     10.631264
  C      -5.400596      5.552493      8.959263
  C      -5.320935      5.250942      7.486670
  C      -6.446468      4.759062      6.796853
  C      -6.275399      4.185023      5.547509
  N      -5.068175      4.159190      4.972113
  C      -3.996994      4.764801      5.544704
  C      -4.081626      5.297816      6.842708
  C      -6.179126      2.643218      8.968602
  C      -1.296335     -2.053387      8.989467
  C      -1.808108     -2.222054      7.573668
  O      -2.993072     -2.093977      7.263229
  N      -0.814581     -2.531738      6.666526
  C      -0.918137     -2.826044      5.297328
  C       0.281423     -3.055572      4.595594
  C       0.260802     -3.391790      3.249024
  C      -0.959147     -3.485463      2.588213
  F      -0.923266     -3.869672      1.285160
  C      -2.175649     -3.246237      3.242864
  C      -3.536486     -3.328393      2.620985
  O      -4.516415     -3.566900      3.313329
  C      -3.718622     -3.008019      1.133487
  C      -4.134914     -1.560561      1.044424
  C      -5.487826     -1.224383      0.792001
  C      -5.831445      0.103494      0.764229
  N      -4.915324      1.060831      1.033761
  C      -3.610866      0.798385      1.406273
  C      -3.211751     -0.563385      1.306370
  C      -2.132824     -2.925038      4.612603
  C      -7.570069     -6.443254     12.552968
  C      -7.595469     -6.787603     11.077359
  O      -7.584485     -7.941191     10.656504
  N      -7.633291     -5.676493     10.253967
  C      -7.672369     -5.615593      8.853487
  C      -7.741953     -6.758168      8.029895
  C      -7.782386     -6.608763      6.647567
  C      -7.749324     -5.342994      6.077589
  F      -7.805612     -5.269150      4.722855
  C      -7.675537     -4.179548      6.861542
  C      -7.615414     -2.776991      6.354275
  O      -7.633714     -1.844852      7.160736
  C      -7.504213     -2.528311      4.860951
  C      -7.244418     -1.098262      4.484179
  C      -8.224279     -0.299737      3.879670
  C      -7.870342      0.993297      3.492616
  N      -6.657557      1.527191      3.662602
  C      -5.709191      0.775626      4.278712
  C      -5.982515     -0.549449      4.694599
  C      -7.642682     -4.354136      8.255683
  H      -9.600966      0.468835      6.168332
  H     -10.198562      0.003675      7.772342
  H     -10.785518      1.517263      7.015210
  H      -7.670102     -0.045938      7.636201
  H      -5.521103     -0.589852      8.109342
  H      -3.257666      0.102174      8.834151
  H      -4.935664      6.512314      9.220150
  H      -6.450417      5.578102      9.290363
  H      -7.427109      4.730751      7.269603
  H      -7.079043      3.682338      5.009945
  H      -3.199769      5.690030      7.350144
  H      -7.012055      3.338384      9.005038
  H      -0.592634     -1.209807      9.055726
  H      -2.140336     -1.868891      9.660700
  H      -0.767149     -2.957626      9.324608
  H       0.126342     -2.598824      7.047181
  H       1.238660     -2.986479      5.117452
  H       1.181225     -3.602609      2.704473
  H      -2.798510     -3.173155      0.565595
  H      -4.509430     -3.659674      0.741795
  H      -6.235128     -1.991797      0.603359
  H      -6.835757      0.459392      0.536968
  H      -2.182438     -0.832447      1.538273
  H      -3.071304     -2.764752      5.136443
  H      -7.508958     -7.370834     13.129930
  H      -6.705947     -5.806611     12.794860
  H      -8.480711     -5.897370     12.841833
  H      -7.625725     -4.774504     10.723509
  H      -7.764081     -7.745275      8.483854
  H      -7.843942     -7.480817      5.995963
  H      -8.431948     -2.898675      4.394610
  H      -6.703138     -3.171852      4.463909
  H      -9.227396     -0.680384      3.688178
  H      -8.609958      1.639414      3.007591
  H      -5.205776     -1.166190      5.145362
  H      -7.587985     -3.450678      8.866778
  N      -4.739560      3.871880      2.184096
  N      -5.375878      3.981336      0.991725
  H      -6.358930      4.248224      1.120245
  H      -4.911004      4.643553      0.360428
  H      -5.204556      2.046207      1.021208
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.141376282225
  N      -2.910436      4.586505      4.689979
  Mo     -3.844933      3.096210      3.490198
  N      -4.448661      1.342300      4.419773
  C      -3.483033      0.615139      5.242989
  C      -2.314098      1.519175      5.593187
  N      -1.819441      2.177675      4.360463
  C      -0.874118      3.296718      4.610655
  C      -1.579320      4.470647      5.268773
  C      -1.167174      1.198365      3.449683
  C      -1.447795      1.616821      2.018643
  N      -2.879910      1.815394      1.852786
  H      -0.979821      5.382817      5.109925
  H      -1.649473      4.317091      6.359829
  H      -0.486829      3.601308      3.628744
  H      -0.020090      2.948226      5.217764
  H      -1.036495      0.878019      1.312283
  H      -0.946138      2.571671      1.794791
  H      -1.597149      0.205904      3.629890
  H      -0.087850      1.142481      3.670112
  H      -3.948893      0.279308      6.182400
  H      -3.129069     -0.302189      4.737620
  H      -2.641926      2.302820      6.290499
  H      -1.508803      0.941777      6.083823
  C      -9.881634      0.872585      7.132686
  C      -8.768046      1.670403      7.780167
  O      -8.896963      2.856454      8.094195
  N      -7.617547      0.942000      7.976824
  C      -6.387559      1.375788      8.486904
  C      -5.318990      0.460642      8.476751
  C      -4.054328      0.849605      8.903341
  C      -3.843702      2.150126      9.343062
  F      -2.574678      2.511212      9.663818
  C      -4.884402      3.086680      9.386311
  C      -4.633262      4.515012      9.759963
  O      -3.843353      4.836084     10.632561
  C      -5.383109      5.587896      8.938917
  C      -5.300004      5.269891      7.469684
  C      -6.426031      4.780721      6.779069
  C      -6.253732      4.191859      5.536607
  N      -5.044488      4.151539      4.966371
  C      -3.971954      4.756882      5.536969
  C      -4.057773      5.300977      6.830366
  C      -6.158719      2.673796      8.965110
  C      -1.599943     -2.161505      9.026785
  C      -2.050537     -2.304615      7.587544
  O      -3.227559     -2.222173      7.235768
  N      -1.011272     -2.529470      6.707352
  C      -1.057675     -2.790414      5.329028
  C       0.170590     -2.948319      4.658038
  C       0.202586     -3.250812      3.303646
  C      -0.992867     -3.383021      2.605037
  F      -0.901293     -3.728875      1.293977
  C      -2.236862     -3.214714      3.229419
  C      -3.578040     -3.340581      2.572612
  O      -4.566751     -3.605398      3.242607
  C      -3.739041     -3.013362      1.084982
  C      -4.140706     -1.560784      1.004555
  C      -5.488523     -1.210997      0.743362
  C      -5.822064      0.119081      0.730455
  N      -4.900453      1.066351      1.016873
  C      -3.599690      0.790909      1.394383
  C      -3.211510     -0.573634      1.285353
  C      -2.245923     -2.923971      4.606106
  C      -7.442208     -6.468479     12.556731
  C      -7.487372     -6.809880     11.080932
  O      -7.477382     -7.962471     10.657573
  N      -7.542364     -5.697280     10.260686
  C      -7.601819     -5.633445      8.861063
  C      -7.683198     -6.774205      8.036153
  C      -7.743335     -6.621817      6.654886
  C      -7.718085     -5.354828      6.087373
  F      -7.793532     -5.277505      4.733771
  C      -7.633216     -4.193206      6.872652
  C      -7.578266     -2.789912      6.366786
  O      -7.596708     -1.858931      7.174345
  C      -7.480030     -2.540754      4.872353
  C      -7.221529     -1.111282      4.491504
  C      -8.203186     -0.313789      3.888265
  C      -7.850291      0.978136      3.496719
  N      -6.636927      1.512501      3.661821
  C      -5.687529      0.762492      4.278052
  C      -5.959187     -0.562202      4.696450
  C      -7.580931     -4.370637      8.265767
  H      -9.563006      0.489037      6.151973
  H     -10.151922      0.005644      7.753436
  H     -10.755551      1.519627      7.009657
  H      -7.632260     -0.023882      7.629453
  H      -5.477196     -0.557438      8.115917
  H      -3.223105      0.149207      8.862016
  H      -4.911738      6.546976      9.190842
  H      -6.433680      5.625800      9.266380
  H      -7.409161      4.765119      7.246936
  H      -7.059102      3.690029      5.000779
  H      -3.175157      5.692192      7.337314
  H      -6.995280      3.364531      8.994447
  H      -0.951616     -1.280851      9.150846
  H      -2.477264     -2.053786      9.671651
  H      -1.029106     -3.045056      9.348232
  H      -0.081705     -2.566641      7.118549
  H       1.108662     -2.850171      5.209137
  H       1.146489     -3.405586      2.780935
  H      -2.815139     -3.184083      0.525012
  H      -4.532804     -3.654778      0.683187
  H      -6.240289     -1.970218      0.540213
  H      -6.822313      0.484799      0.501344
  H      -2.186309     -0.852861      1.522782
  H      -3.205180     -2.817278      5.105529
  H      -7.364220     -7.396680     13.130619
  H      -6.580249     -5.824675     12.786756
  H      -8.353100     -5.931334     12.860648
  H      -7.530813     -4.796293     10.731956
  H      -7.698638     -7.762290      8.488190
  H      -7.814333     -7.492383      6.002335
  H      -8.411297     -2.910788      4.412993
  H      -6.682880     -3.185767      4.469721
  H      -9.206735     -0.694846      3.699660
  H      -8.590858      1.622114      3.010357
  H      -5.180891     -1.177874      5.145968
  H      -7.517160     -3.468599      8.877990
  N      -4.713675      3.869822      2.181958
  N      -5.359162      3.988044      0.996807
  H      -6.350126      4.220875      1.133329
  H      -4.916431      4.674693      0.376124
  H      -5.173667      2.058438      0.985889
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.141957662438
  N      -2.862578      4.558743      4.681552
  Mo     -3.803989      3.084808      3.475387
  N      -4.421229      1.336088      4.408176
  C      -3.468104      0.605297      5.241048
  C      -2.290909      1.495803      5.592442
  N      -1.790842      2.141652      4.357291
  C      -0.835514      3.252357      4.606790
  C      -1.533769      4.432088      5.263986
  C      -1.154200      1.148024      3.452553
  C      -1.422192      1.567438      2.017928
  N      -2.849139      1.794849      1.847785
  H      -0.927095      5.339854      5.106908
  H      -1.608453      4.279121      6.354728
  H      -0.444780      3.553472      3.625206
  H       0.014838      2.898676      5.215777
  H      -1.023669      0.819179      1.314244
  H      -0.901133      2.511467      1.792124
  H      -1.603130      0.162305      3.641076
  H      -0.076148      1.074665      3.675024
  H      -3.942260      0.279133      6.179859
  H      -3.122598     -0.317547      4.738713
  H      -2.611131      2.284242      6.287735
  H      -1.491611      0.912024      6.083896
  C      -9.836573      0.827818      7.215111
  C      -8.726235      1.650560      7.835893
  O      -8.871065      2.836399      8.142404
  N      -7.558230      0.945153      8.014649
  C      -6.329251      1.401536      8.506080
  C      -5.246968      0.503395      8.486812
  C      -3.984795      0.914208      8.897403
  C      -3.788477      2.220845      9.323488
  F      -2.522518      2.605022      9.623234
  C      -4.842523      3.141350      9.372789
  C      -4.609242      4.573848      9.739506
  O      -3.817327      4.905614     10.606298
  C      -5.351191      5.637279      8.899578
  C      -5.264325      5.301187      7.434605
  C      -6.390586      4.820758      6.738766
  C      -6.216466      4.217718      5.503200
  N      -5.003744      4.153829      4.942857
  C      -3.927052      4.751199      5.517795
  C      -4.017124      5.309125      6.804991
  C      -6.115875      2.705552      8.974153
  C      -2.172621     -2.205749      9.091577
  C      -2.509162     -2.323955      7.619809
  O      -3.656478     -2.249845      7.183259
  N      -1.403052     -2.507990      6.814401
  C      -1.345589     -2.753221      5.433173
  C      -0.072063     -2.868141      4.843623
  C       0.056901     -3.147775      3.490037
  C      -1.085065     -3.306283      2.711311
  F      -0.897143     -3.615391      1.401500
  C      -2.371708     -3.190419      3.254243
  C      -3.668427     -3.347655      2.514629
  O      -4.689941     -3.627754      3.128458
  C      -3.757790     -3.014088      1.022182
  C      -4.141322     -1.555982      0.937080
  C      -5.481257     -1.189690      0.660440
  C      -5.807865      0.140248      0.684779
  N      -4.883705      1.075273      1.000944
  C      -3.583307      0.786037      1.373097
  C      -3.208506     -0.580992      1.248641
  C      -2.477538     -2.910448      4.629426
  C      -7.136680     -6.530053     12.510698
  C      -7.239132     -6.858702     11.034891
  O      -7.241356     -8.007297     10.601321
  N      -7.331960     -5.739447     10.227740
  C      -7.447115     -5.663615      8.832274
  C      -7.564377     -6.796981      8.001882
  C      -7.678672     -6.632522      6.625511
  C      -7.672146     -5.360734      6.068472
  F      -7.800197     -5.271202      4.719701
  C      -7.553220     -4.206349      6.859504
  C      -7.510931     -2.799206      6.363338
  O      -7.498896     -1.875165      7.177959
  C      -7.457178     -2.541057      4.867125
  C      -7.197818     -1.112270      4.481952
  C      -8.179559     -0.314338      3.879618
  C      -7.824856      0.975904      3.482428
  N      -6.609611      1.508965      3.642680
  C      -5.661068      0.757992      4.258713
  C      -5.934009     -0.565556      4.681167
  C      -7.446542     -4.395778      8.247721
  H      -9.531833      0.451238      6.227207
  H     -10.073178     -0.044853      7.841283
  H     -10.726855      1.455543      7.111994
  H      -7.563666     -0.023047      7.676615
  H      -5.389231     -0.518046      8.131698
  H      -3.139932      0.229426      8.859174
  H      -4.874068      6.596191      9.140648
  H      -6.401723      5.685988      9.225544
  H      -7.377849      4.823279      7.197544
  H      -7.025330      3.721237      4.966831
  H      -3.133461      5.693384      7.315546
  H      -6.961781      3.383541      9.010705
  H      -1.561309     -1.311124      9.285173
  H      -3.101710     -2.135776      9.665607
  H      -1.602648     -3.080702      9.436873
  H      -0.505913     -2.537600      7.292793
  H       0.825059     -2.749494      5.455272
  H       1.037367     -3.261894      3.027677
  H      -2.812989     -3.191884      0.500212
  H      -4.543008     -3.645651      0.589933
  H      -6.236740     -1.938364      0.433738
  H      -6.805269      0.515474      0.463190
  H      -2.189309     -0.871166      1.494807
  H      -3.468892     -2.824388      5.060848
  H      -7.026564     -7.462439     13.072298
  H      -6.272652     -5.879526     12.711488
  H      -8.039743     -6.005083     12.856115
  H      -7.303540     -4.842512     10.705830
  H      -7.564287     -7.788940      8.445571
  H      -7.777740     -7.497093      5.968821
  H      -8.400296     -2.905621      4.428977
  H      -6.672643     -3.188830      4.443646
  H      -9.184811     -0.693969      3.692372
  H      -8.565030      1.618011      2.993067
  H      -5.155531     -1.182060      5.130174
  H      -7.354223     -3.499411      8.864513
  N      -4.642774      3.883020      2.157831
  N      -5.270360      4.012299      0.967150
  H      -6.264706      4.238618      1.089182
  H      -4.821426      4.710972      0.365456
  H      -5.123565      2.079675      0.883568
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.142828092899
  N      -2.867921      4.569244      4.677435
  Mo     -3.803019      3.089948      3.475274
  N      -4.417136      1.342274      4.415706
  C      -3.469943      0.618197      5.261609
  C      -2.293781      1.512565      5.607526
  N      -1.791763      2.151709      4.368765
  C      -0.838551      3.265073      4.614148
  C      -1.540438      4.447037      5.264202
  C      -1.152577      1.155350      3.468878
  C      -1.412072      1.572821      2.032508
  N      -2.838072      1.800082      1.851703
  H      -0.934844      5.355031      5.104412
  H      -1.617953      4.299272      6.355495
  H      -0.446430      3.562104      3.631886
  H       0.011351      2.915959      5.226483
  H      -1.008497      0.823797      1.332750
  H      -0.889346      2.516503      1.808959
  H      -1.603137      0.171800      3.655339
  H      -0.075740      1.080756      3.696697
  H      -3.951018      0.302767      6.200407
  H      -3.123767     -0.312703      4.774429
  H      -2.616451      2.306044      6.295921
  H      -1.494779      0.933490      6.105335
  C      -9.815674      0.853424      7.187460
  C      -8.712266      1.680441      7.814995
  O      -8.862818      2.866172      8.119328
  N      -7.541826      0.980411      7.998685
  C      -6.319489      1.442602      8.499869
  C      -5.230412      0.551903      8.490516
  C      -3.974307      0.974667      8.910444
  C      -3.791323      2.283942      9.335781
  F      -2.531417      2.677728      9.648721
  C      -4.852630      3.196509      9.372241
  C      -4.633884      4.633235      9.731324
  O      -3.855613      4.977475     10.605515
  C      -5.376649      5.684009      8.875584
  C      -5.282364      5.332023      7.414476
  C      -6.404893      4.843743      6.717826
  C      -6.223934      4.226942      5.489860
  N      -5.008512      4.159428      4.936236
  C      -3.935680      4.764656      5.509690
  C      -4.031979      5.334720      6.790813
  C      -6.119035      2.749220      8.965891
  C      -2.340901     -2.521833      9.100505
  C      -2.628686     -2.516037      7.613420
  O      -3.759048     -2.390328      7.144685
  N      -1.499027     -2.652428      6.832144
  C      -1.409006     -2.821640      5.442581
  C      -0.124358     -2.896309      4.871107
  C       0.029336     -3.112650      3.508332
  C      -1.098190     -3.252309      2.705003
  F      -0.884409     -3.507637      1.387512
  C      -2.394769     -3.175971      3.231761
  C      -3.679523     -3.342113      2.474900
  O      -4.703632     -3.640599      3.074906
  C      -3.756179     -3.003901      0.983525
  C      -4.129522     -1.542573      0.904653
  C      -5.465826     -1.170086      0.617687
  C      -5.787386      0.161023      0.643686
  N      -4.863142      1.090938      0.974614
  C      -3.568967      0.795027      1.363229
  C      -3.196540     -0.572800      1.233190
  C      -2.525136     -2.952276      4.614102
  C      -7.029146     -6.499977     12.531442
  C      -7.143108     -6.833971     11.057640
  O      -7.140373     -7.983975     10.627625
  N      -7.253165     -5.718014     10.248142
  C      -7.382775     -5.647256      8.853555
  C      -7.504245     -6.783789      8.028122
  C      -7.633895     -6.624248      6.652491
  C      -7.638307     -5.354191      6.091473
  F      -7.781510     -5.269155      4.743899
  C      -7.515442     -4.196883      6.877491
  C      -7.482647     -2.791225      6.375839
  O      -7.473128     -1.864351      7.187147
  C      -7.441625     -2.539486      4.878123
  C      -7.187117     -1.112145      4.485594
  C      -8.168506     -0.318880      3.876332
  C      -7.815216      0.970684      3.475571
  N      -6.601913      1.507514      3.638518
  C      -5.653912      0.760472      4.260305
  C      -5.925203     -0.562068      4.685519
  C      -7.393396     -4.381261      8.265036
  H      -9.505491      0.482821      6.198876
  H     -10.048604     -0.023565      7.808888
  H     -10.709396      1.476232      7.084151
  H      -7.544429      0.010148      7.665804
  H      -5.361038     -0.472169      8.135822
  H      -3.121585      0.298564      8.885468
  H      -4.904662      6.647600      9.107928
  H      -6.428694      5.732644      9.197031
  H      -7.394619      4.851159      7.171267
  H      -7.029477      3.724097      4.954492
  H      -3.151022      5.725321      7.301264
  H      -6.970527      3.420919      8.993482
  H      -1.725166     -1.655571      9.386379
  H      -3.288302     -2.484843      9.647225
  H      -1.793351     -3.429999      9.392113
  H      -0.616159     -2.720502      7.332505
  H       0.761109     -2.798064      5.503085
  H       1.018300     -3.196485      3.057705
  H      -2.809165     -3.187180      0.467673
  H      -4.543308     -3.627113      0.542981
  H      -6.221430     -1.914815      0.378741
  H      -6.781271      0.541223      0.413346
  H      -2.181358     -0.868251      1.489889
  H      -3.524834     -2.902199      5.033832
  H      -6.902252     -7.429372     13.094477
  H      -6.170960     -5.838593     12.721496
  H      -7.934791     -5.984771     12.884735
  H      -7.226437     -4.819411     10.723153
  H      -7.495540     -7.774283      8.474954
  H      -7.736838     -7.491296      5.999672
  H      -8.386949     -2.907977      4.448097
  H      -6.658724     -3.187302      4.451687
  H      -9.171398     -0.701956      3.685404
  H      -8.554721      1.608654      2.979854
  H      -5.147517     -1.175371      5.138785
  H      -7.298127     -3.482535      8.877902
  N      -4.639579      3.890332      2.157895
  N      -5.276055      4.022725      0.972939
  H      -6.276553      4.216073      1.100720
  H      -4.848772      4.738742      0.375973
  H      -5.104502      2.094022      0.893896
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.143430155817
  N      -2.863326      4.557258      4.686877
  Mo     -3.798556      3.084592      3.480012
  N      -4.396311      1.326972      4.412204
  C      -3.445865      0.602989      5.254365
  C      -2.269804      1.499706      5.597228
  N      -1.777958      2.147518      4.358536
  C      -0.828400      3.263512      4.603229
  C      -1.531546      4.438543      5.264088
  C      -1.141338      1.159748      3.447873
  C      -1.406266      1.587419      2.015978
  N      -2.833234      1.814042      1.841108
  H      -0.931463      5.350296      5.104903
  H      -1.601344      4.285002      6.355172
  H      -0.444277      3.567805      3.620071
  H       0.027334      2.915566      5.208187
  H      -1.003561      0.844087      1.309857
  H      -0.885282      2.533249      1.797267
  H      -1.589995      0.175432      3.626710
  H      -0.063516      1.084022      3.670824
  H      -3.925386      0.284777      6.192686
  H      -3.099710     -0.327349      4.765492
  H      -2.590790      2.288259      6.292060
  H      -1.465251      0.921037      6.087035
  C      -9.776782      0.887681      7.102217
  C      -8.680874      1.700950      7.760216
  O      -8.831392      2.883235      8.077788
  N      -7.518360      0.991461      7.957906
  C      -6.303613      1.438974      8.489421
  C      -5.222105      0.538928      8.499904
  C      -3.971005      0.950884      8.945825
  C      -3.785054      2.258616      9.377620
  F      -2.528565      2.642917      9.717296
  C      -4.840252      3.178597      9.395981
  C      -4.621545      4.613742      9.761178
  O      -3.852462      4.955249     10.644395
  C      -5.356374      5.664908      8.899205
  C      -5.265097      5.310543      7.438076
  C      -6.389075      4.819238      6.746615
  C      -6.211804      4.200889      5.518524
  N      -4.999215      4.136813      4.958238
  C      -3.926214      4.746464      5.525992
  C      -4.017555      5.315778      6.807957
  C      -6.101764      2.741976      8.964234
  C      -2.547268     -2.594881      9.090734
  C      -2.798632     -2.563848      7.597141
  O      -3.917590     -2.429905      7.103760
  N      -1.649851     -2.677483      6.840411
  C      -1.525000     -2.824469      5.450941
  C      -0.226215     -2.862559      4.908468
  C      -0.037460     -3.047760      3.545611
  C      -1.143084     -3.191355      2.713291
  F      -0.892103     -3.405571      1.394841
  C      -2.452935     -3.153932      3.210892
  C      -3.717073     -3.332867      2.422375
  O      -4.749411     -3.654971      2.995097
  C      -3.767031     -2.981452      0.932988
  C      -4.131100     -1.516681      0.863215
  C      -5.464379     -1.136200      0.570472
  C      -5.780928      0.196061      0.605715
  N      -4.855096      1.119969      0.950019
  C      -3.563910      0.815630      1.340671
  C      -3.195830     -0.552872      1.201880
  C      -2.618976     -2.962674      4.594352
  C      -6.987322     -6.435949     12.580481
  C      -7.075840     -6.788159     11.109122
  O      -7.040483     -7.942308     10.691803
  N      -7.203890     -5.683861     10.286431
  C      -7.320700     -5.630874      8.889715
  C      -7.413077     -6.778329      8.075762
  C      -7.533718     -6.636044      6.697373
  C      -7.557306     -5.372332      6.122563
  F      -7.691860     -5.304263      4.773198
  C      -7.462705     -4.204667      6.896952
  C      -7.450056     -2.803978      6.380816
  O      -7.484195     -1.869358      7.182425
  C      -7.398863     -2.566654      4.880744
  C      -7.152545     -1.140857      4.477672
  C      -8.133007     -0.358502      3.852880
  C      -7.784075      0.930323      3.445983
  N      -6.575921      1.476307      3.616939
  C      -5.628948      0.738670      4.251602
  C      -5.896058     -0.581666      4.684050
  C      -7.349579     -4.371742      8.287328
  H      -9.452670      0.534329      6.111779
  H     -10.020481     -0.000022      7.703986
  H     -10.667553      1.514400      6.996879
  H      -7.521999      0.024622      7.614954
  H      -5.353449     -0.483556      8.139345
  H      -3.121979      0.269081      8.934241
  H      -4.882433      6.628139      9.129576
  H      -6.408209      5.716765      9.220731
  H      -7.376609      4.823653      7.204961
  H      -7.018608      3.695333      4.987808
  H      -3.135095      5.709723      7.313257
  H      -6.948000      3.420921      8.974982
  H      -1.937544     -1.734884      9.406075
  H      -3.507485     -2.564480      9.614749
  H      -2.007794     -3.508398      9.380255
  H      -0.778833     -2.748896      7.360435
  H       0.642436     -2.757778      5.562501
  H       0.962903     -3.100269      3.115887
  H      -2.814045     -3.167832      0.429439
  H      -4.552862     -3.594391      0.476430
  H      -6.221076     -1.875818      0.319419
  H      -6.771635      0.582138      0.370560
  H      -2.183073     -0.853900      1.461298
  H      -3.629756     -2.943034      4.991556
  H      -6.840231     -7.355477     13.154699
  H      -6.150674     -5.748171     12.772831
  H      -7.911209     -5.943386     12.918486
  H      -7.203817     -4.779889     10.751912
  H      -7.389918     -7.763616      8.533427
  H      -7.615244     -7.511803      6.053212
  H      -8.336955     -2.947908      4.446039
  H      -6.606874     -3.211558      4.466855
  H      -9.132555     -0.747800      3.658209
  H      -8.523398      1.560450      2.940113
  H      -5.120221     -1.185157      5.152917
  H      -7.276563     -3.464818      8.891077
  N      -4.644469      3.901257      2.178769
  N      -5.306618      4.044975      1.010498
  H      -6.312578      4.193837      1.158361
  H      -4.916209      4.788908      0.422286
  H      -5.101967      2.117370      0.906257
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.143587640277
  N      -2.886994      4.557283      4.688579
  Mo     -3.821014      3.100322      3.469987
  N      -4.416283      1.335095      4.381646
  C      -3.469167      0.604974      5.216849
  C      -2.288178      1.492421      5.566042
  N      -1.800141      2.155679      4.335902
  C      -0.851556      3.271078      4.588029
  C      -1.553158      4.439746      5.259491
  C      -1.164160      1.181303      3.413271
  C      -1.426213      1.629047      1.988512
  N      -2.852972      1.855110      1.816051
  H      -0.955960      5.354045      5.104460
  H      -1.618980      4.278341      6.349710
  H      -0.471375      3.585469      3.606683
  H       0.006936      2.919938      5.187196
  H      -1.021066      0.896028      1.273504
  H      -0.905308      2.577872      1.783230
  H      -1.615455      0.193727      3.579831
  H      -0.085997      1.101361      3.634428
  H      -3.951195      0.287813      6.154286
  H      -3.132961     -0.323663      4.719455
  H      -2.606064      2.270707      6.273725
  H      -1.483212      0.906609      6.045711
  C      -9.767067      0.865771      7.098473
  C      -8.672866      1.673181      7.766759
  O      -8.824071      2.851370      8.098655
  N      -7.511344      0.960255      7.960732
  C      -6.293395      1.401025      8.490769
  C      -5.214852      0.496163      8.494135
  C      -3.958417      0.902403      8.933392
  C      -3.766406      2.209758      9.367277
  F      -2.508655      2.592086      9.703822
  C      -4.819984      3.131785      9.394523
  C      -4.600897      4.565924      9.769897
  O      -3.835336      4.901360     10.658050
  C      -5.352283      5.619788      8.924839
  C      -5.272567      5.281343      7.459506
  C      -6.398826      4.786237      6.774527
  C      -6.228217      4.182246      5.538033
  N      -5.020216      4.130279      4.967499
  C      -3.946107      4.742187      5.532234
  C      -4.031858      5.305243      6.816618
  C      -6.085818      2.701446      8.969044
  C      -2.523718     -2.645585      9.180037
  C      -2.785101     -2.555705      7.690484
  O      -3.892346     -2.294332      7.222516
  N      -1.662592     -2.782920      6.916490
  C      -1.544920     -2.921382      5.521062
  C      -0.243831     -2.999231      4.987600
  C      -0.049217     -3.159986      3.622803
  C      -1.150088     -3.238560      2.777866
  F      -0.894138     -3.412152      1.454053
  C      -2.463374     -3.173100      3.261727
  C      -3.717654     -3.314671      2.443311
  O      -4.761949     -3.650433      2.986014
  C      -3.733819     -2.945444      0.952508
  C      -4.110038     -1.483974      0.851407
  C      -5.444419     -1.117799      0.539975
  C      -5.772664      0.213278      0.554223
  N      -4.861066      1.150210      0.901229
  C      -3.572245      0.859184      1.301200
  C      -3.188974     -0.506197      1.176838
  C      -2.636260     -3.007256      4.650659
  C      -6.938766     -6.341112     12.574887
  C      -7.007966     -6.706813     11.105582
  O      -6.934583     -7.862564     10.697283
  N      -7.166457     -5.613621     10.273653
  C      -7.282807     -5.576054      8.875905
  C      -7.350890     -6.732702      8.072750
  C      -7.479292     -6.605450      6.693497
  C      -7.534070     -5.347489      6.107614
  F      -7.678825     -5.295263      4.758851
  C      -7.461352     -4.171261      6.871277
  C      -7.478667     -2.773987      6.345864
  O      -7.540438     -1.837128      7.141762
  C      -7.434517     -2.542893      4.843845
  C      -7.187488     -1.118715      4.434506
  C      -8.156909     -0.339926      3.790181
  C      -7.797576      0.945886      3.378600
  N      -6.589662      1.490813      3.562338
  C      -5.652370      0.753072      4.212476
  C      -5.932518     -0.559920      4.655506
  C      -7.339845     -4.323533      8.262344
  H      -9.443330      0.530707      6.101577
  H     -10.006071     -0.032661      7.686030
  H     -10.660798      1.490209      7.004635
  H      -7.510054     -0.000576      7.600377
  H      -5.351617     -0.524804      8.128793
  H      -3.108388      0.218074      8.910918
  H      -4.888525      6.586948      9.159823
  H      -6.401736      5.655612      9.256487
  H      -7.381136      4.775057      7.244061
  H      -7.036233      3.673531      5.011605
  H      -3.147677      5.701473      7.317146
  H      -6.929110      3.384347      8.985007
  H      -1.795688     -1.885604      9.498647
  H      -3.464103     -2.484974      9.715551
  H      -2.112585     -3.629343      9.449038
  H      -0.801057     -2.943455      7.432320
  H       0.622618     -2.938461      5.650480
  H       0.952681     -3.235331      3.199963
  H      -2.765184     -3.127605      0.477875
  H      -4.503895     -3.564954      0.477973
  H      -6.191323     -1.866679      0.286583
  H      -6.761407      0.588880      0.297837
  H      -2.175863     -0.792721      1.447980
  H      -3.649393     -2.957545      5.035384
  H      -6.762260     -7.250663     13.156685
  H      -6.128384     -5.622330     12.767045
  H      -7.881667     -5.879558     12.904260
  H      -7.197113     -4.706225     10.731686
  H      -7.305366     -7.713219      8.539123
  H      -7.544703     -7.488522      6.057380
  H      -8.372693     -2.929195      4.414094
  H      -6.641269     -3.186241      4.429182
  H      -9.157942     -0.726403      3.591178
  H      -8.529365      1.575939      2.861799
  H      -5.170917     -1.158094      5.151020
  H      -7.284792     -3.409564      8.857408
  N      -4.665024      3.941663      2.181045
  N      -5.330656      4.099321      1.016771
  H      -6.337789      4.231739      1.167067
  H      -4.950951      4.858583      0.441296
  H      -5.130493      2.150517      0.884896
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.144530516714
  N      -2.854328      4.542902      4.678260
  Mo     -3.784957      3.081694      3.464141
  N      -4.389724      1.323582      4.388815
  C      -3.454608      0.596292      5.242016
  C      -2.273329      1.485059      5.588058
  N      -1.774478      2.135806      4.354773
  C      -0.823143      3.249051      4.604617
  C      -1.525442      4.425606      5.260693
  C      -1.138371      1.151172      3.443039
  C      -1.386862      1.591683      2.013438
  N      -2.811627      1.825550      1.823992
  H      -0.923814      5.336378      5.102330
  H      -1.600453      4.274215      6.351717
  H      -0.433937      3.554137      3.623932
  H       0.029523      2.899721      5.213121
  H      -0.979376      0.851858      1.306615
  H      -0.858455      2.536078      1.807376
  H      -1.597894      0.169154      3.610527
  H      -0.062430      1.064142      3.673114
  H      -3.946610      0.292985      6.180084
  H      -3.117922     -0.340709      4.761130
  H      -2.593561      2.272512      6.284538
  H      -1.473864      0.901310      6.079547
  C      -9.734252      0.777025      7.177402
  C      -8.651197      1.614915      7.825914
  O      -8.825793      2.792375      8.149147
  N      -7.469610      0.931976      8.007391
  C      -6.253826      1.404306      8.515735
  C      -5.158731      0.519620      8.515837
  C      -3.906053      0.952732      8.938761
  C      -3.733277      2.266394      9.359653
  F      -2.479780      2.672064      9.682383
  C      -4.801825      3.171233      9.385496
  C      -4.600176      4.612740      9.744516
  O      -3.837912      4.965822     10.628575
  C      -5.351751      5.652838      8.882126
  C      -5.262065      5.297261      7.422083
  C      -6.383822      4.796931      6.732852
  C      -6.204171      4.180347      5.504126
  N      -4.991170      4.120513      4.945914
  C      -3.920641      4.736170      5.513104
  C      -4.015675      5.312394      6.790248
  C      -6.064343      2.714269      8.976838
  C      -2.955825     -2.736588      9.139010
  C      -3.104575     -2.638444      7.634963
  O      -4.185562     -2.441266      7.078997
  N      -1.918504     -2.788047      6.944481
  C      -1.717190     -2.894396      5.558666
  C      -0.392450     -2.898959      5.081192
  C      -0.135600     -3.030146      3.722674
  C      -1.197336     -3.147858      2.831851
  F      -0.880537     -3.284842      1.516763
  C      -2.530652     -3.151080      3.264120
  C      -3.750732     -3.333276      2.406587
  O      -4.803833     -3.687850      2.919158
  C      -3.732106     -2.966671      0.918071
  C      -4.092137     -1.501364      0.828052
  C      -5.420420     -1.120334      0.508316
  C      -5.735674      0.213325      0.530593
  N      -4.817196      1.138750      0.891463
  C      -3.534284      0.833723      1.301670
  C      -3.164101     -0.535413      1.172162
  C      -2.764566     -3.018314      4.644611
  C      -6.687566     -6.336378     12.536394
  C      -6.815035     -6.697020     11.069691
  O      -6.755338     -7.851236     10.654499
  N      -7.009333     -5.601525     10.248595
  C      -7.183941     -5.560350      8.856933
  C      -7.290040     -6.715117      8.055176
  C      -7.475917     -6.584555      6.682762
  C      -7.550422     -5.325089      6.102173
  F      -7.751958     -5.269469      4.760932
  C      -7.441605     -4.150683      6.864414
  C      -7.474217     -2.752026      6.342417
  O      -7.482057     -1.815744      7.141312
  C      -7.459015     -2.517839      4.840982
  C      -7.191322     -1.097904      4.429960
  C      -8.148900     -0.303943      3.786267
  C      -7.769311      0.975641      3.373728
  N      -6.553895      1.502656      3.558514
  C      -5.629141      0.752688      4.213167
  C      -5.927760     -0.557666      4.652311
  C      -7.261934     -4.306303      8.248830
  H      -9.416652      0.446185      6.177051
  H      -9.941626     -0.124889      7.771538
  H     -10.644837      1.378218      7.094317
  H      -7.453246     -0.032927      7.658615
  H      -5.279987     -0.506797      8.163014
  H      -3.043904      0.284756      8.917921
  H      -4.891357      6.623906      9.107602
  H      -6.403065      5.691980      9.207964
  H      -7.370044      4.792938      7.193882
  H      -7.008597      3.668053      4.975360
  H      -3.134929      5.712229      7.294009
  H      -6.919964      3.381019      8.997539
  H      -2.301799     -1.939857      9.523104
  H      -3.943578     -2.639898      9.599336
  H      -2.508792     -3.698765      9.428479
  H      -1.084665     -2.912942      7.513432
  H       0.441724     -2.807694      5.780831
  H       0.884951     -3.050751      3.340074
  H      -2.756613     -3.155956      0.460592
  H      -4.498162     -3.577503      0.426085
  H      -6.172265     -1.859916      0.242358
  H      -6.718839      0.600722      0.270004
  H      -2.155858     -0.834044      1.448846
  H      -3.794504     -3.021888      4.988175
  H      -6.482735     -7.247148     13.106926
  H      -5.874038     -5.613704     12.698675
  H      -7.618946     -5.881509     12.905623
  H      -7.022554     -4.695471     10.710186
  H      -7.228044     -7.696808      8.517264
  H      -7.571438     -7.466088      6.048251
  H      -8.413989     -2.884598      4.431263
  H      -6.687848     -3.174703      4.406999
  H      -9.155182     -0.675307      3.585881
  H      -8.490707      1.615909      2.854834
  H      -5.175624     -1.167639      5.148595
  H      -7.177911     -3.393727      8.842696
  N      -4.612463      3.925506      2.164806
  N      -5.289795      4.082321      1.007617
  H      -6.297888      4.190709      1.164157
  H      -4.929014      4.852722      0.435657
  H      -5.075823      2.135486      0.858123
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.145094328965
  N      -2.849750      4.525687      4.681666
  Mo     -3.783255      3.070673      3.464354
  N      -4.392113      1.312777      4.384743
  C      -3.462455      0.581097      5.240056
  C      -2.276742      1.464837      5.589146
  N      -1.774764      2.117092      4.357779
  C      -0.821107      3.227308      4.610122
  C      -1.521361      4.406012      5.264813
  C      -1.139691      1.133529      3.444543
  C      -1.383498      1.579783      2.015282
  N      -2.807277      1.818440      1.824154
  H      -0.917489      5.315373      5.106368
  H      -1.597731      4.255779      6.356003
  H      -0.429254      3.531348      3.630124
  H       0.029612      2.875599      5.220007
  H      -0.977212      0.840648      1.306954
  H      -0.851937      2.523024      1.812155
  H      -1.602935      0.152664      3.607181
  H      -0.064853      1.041369      3.677241
  H      -3.958717      0.280422      6.176753
  H      -3.131843     -0.359033      4.759383
  H      -2.594008      2.251439      6.288103
  H      -1.479570      0.876671      6.079260
  C      -9.747795      0.873097      7.147063
  C      -8.651163      1.682662      7.808399
  O      -8.799103      2.863689      8.131362
  N      -7.486589      0.973288      7.997092
  C      -6.265651      1.423058      8.512621
  C      -5.182804      0.523436      8.517397
  C      -3.926406      0.939361      8.948731
  C      -3.739268      2.250312      9.373466
  F      -2.483381      2.640111      9.706329
  C      -4.796191      3.168580      9.392963
  C      -4.580770      4.608902      9.746438
  O      -3.827675      4.959248     10.639196
  C      -5.334162      5.650148      8.886990
  C      -5.250899      5.294651      7.426246
  C      -6.374524      4.793194      6.740889
  C      -6.198588      4.173885      5.512484
  N      -4.986787      4.109493      4.951655
  C      -3.914525      4.724665      5.515632
  C      -4.006568      5.306427      6.790729
  C      -6.061272      2.729163      8.975665
  C      -3.056771     -2.852060      9.150198
  C      -3.189675     -2.724408      7.647470
  O      -4.264263     -2.515917      7.084463
  N      -1.995608     -2.847456      6.967687
  C      -1.777343     -2.910574      5.581768
  C      -0.448792     -2.849984      5.120335
  C      -0.172035     -2.929751      3.761838
  C      -1.218292     -3.062349      2.855001
  F      -0.880982     -3.143864      1.540166
  C      -2.555134     -3.134131      3.270791
  C      -3.759411     -3.339925      2.395970
  O      -4.806185     -3.735699      2.890766
  C      -3.731511     -2.969100      0.908842
  C      -4.090906     -1.504048      0.819221
  C      -5.418030     -1.119950      0.496760
  C      -5.730109      0.214200      0.516683
  N      -4.811077      1.137671      0.882052
  C      -3.530433      0.829374      1.297243
  C      -3.162252     -0.540003      1.166478
  C      -2.809175     -3.054207      4.652138
  C      -6.590315     -6.302336     12.533984
  C      -6.712231     -6.667827     11.068069
  O      -6.618337     -7.819969     10.653643
  N      -6.943321     -5.579640     10.246958
  C      -7.127464     -5.545368      8.856139
  C      -7.210596     -6.703759      8.056898
  C      -7.406402     -6.580006      6.685244
  C      -7.512259     -5.323593      6.103009
  F      -7.721438     -5.274131      4.762596
  C      -7.426519     -4.145932      6.862511
  C      -7.486466     -2.749773      6.336363
  O      -7.526089     -1.811649      7.131659
  C      -7.467546     -2.520504      4.833918
  C      -7.197183     -1.102333      4.418025
  C      -8.147105     -0.312896      3.757975
  C      -7.762974      0.964170      3.341569
  N      -6.549338      1.491820      3.534969
  C      -5.632255      0.745550      4.204614
  C      -5.936536     -0.560554      4.650591
  C      -7.237943     -4.294630      8.246420
  H      -9.430394      0.541677      6.146850
  H      -9.979444     -0.027710      7.733581
  H     -10.644070      1.495096      7.061384
  H      -7.488229      0.009135      7.645951
  H      -5.316094     -0.500229      8.159809
  H      -3.073039      0.260051      8.934159
  H      -4.870997      6.620197      9.110750
  H      -6.384198      5.690905      9.216993
  H      -7.359675      4.790776      7.204550
  H      -7.005282      3.661848      4.987153
  H      -3.123970      5.705940      7.291400
  H      -6.908059      3.407543      8.991330
  H      -2.399128     -2.069082      9.556759
  H      -4.048370     -2.754573      9.602156
  H      -2.621905     -3.824117      9.424686
  H      -1.165893     -2.971574      7.542906
  H       0.373255     -2.746517      5.832122
  H       0.852626     -2.898349      3.391268
  H      -2.751902     -3.155619      0.459353
  H      -4.492723     -3.580272      0.409826
  H      -6.170576     -1.857610      0.227770
  H      -6.711133      0.604134      0.250461
  H      -2.154723     -0.840180      1.443817
  H      -3.841377     -3.119747      4.983032
  H      -6.352287     -7.205424     13.103830
  H      -5.801214     -5.552450     12.692921
  H      -7.535009     -5.879312     12.907086
  H      -6.982621     -4.674064     10.707877
  H      -7.122487     -7.682856      8.520106
  H      -7.484487     -7.464530      6.052630
  H      -8.422382     -2.888004      4.424276
  H      -6.696801     -3.179259      4.402234
  H      -9.150953     -0.685487      3.549948
  H      -8.478537      1.600963      2.810547
  H      -5.190701     -1.165914      5.161838
  H      -7.170568     -3.379175      8.837757
  N      -4.609924      3.921477      2.168835
  N      -5.290782      4.084074      1.015779
  H      -6.301396      4.172791      1.174539
  H      -4.942405      4.868139      0.454954
  H      -5.064097      2.136258      0.832326
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.145527682195
  N      -2.842249      4.505759      4.688496
  Mo     -3.775435      3.060109      3.462566
  N      -4.385940      1.300032      4.374264
  C      -3.460401      0.563864      5.230366
  C      -2.271685      1.442789      5.583302
  N      -1.767491      2.100134      4.356200
  C      -0.813074      3.207995      4.615313
  C      -1.513987      4.385383      5.272189
  C      -1.132269      1.121213      3.438210
  C      -1.371911      1.576750      2.010836
  N      -2.795084      1.819104      1.817554
  H      -0.910044      5.295261      5.116826
  H      -1.591718      4.232515      6.362991
  H      -0.418126      3.514911      3.637463
  H       0.035697      2.853065      5.226123
  H      -0.965329      0.841122      1.299029
  H      -0.838346      2.520044      1.813652
  H      -1.598248      0.140409      3.592790
  H      -0.058331      1.024036      3.673090
  H      -3.958726      0.266404      6.167257
  H      -3.134671     -0.378050      4.749499
  H      -2.586859      2.226662      6.286223
  H      -1.476275      0.849913      6.070931
  C      -9.761072      0.901339      7.112061
  C      -8.664719      1.694862      7.792647
  O      -8.804284      2.875480      8.120870
  N      -7.510433      0.971808      7.992947
  C      -6.288894      1.410279      8.517145
  C      -5.214309      0.501193      8.530748
  C      -3.956556      0.906531      8.969557
  C      -3.760307      2.216861      9.391585
  F      -2.503302      2.596101      9.732329
  C      -4.809125      3.144144      9.403829
  C      -4.585329      4.583173      9.759044
  O      -3.825022      4.928837     10.647335
  C      -5.326265      5.629501      8.895217
  C      -5.242429      5.273412      7.434730
  C      -6.366359      4.773386      6.749063
  C      -6.190842      4.155091      5.519974
  N      -4.979410      4.090846      4.958441
  C      -3.906872      4.704598      5.522886
  C      -3.998204      5.285476      6.798571
  C      -6.075590      2.715387      8.979735
  C      -3.140004     -2.948982      9.153476
  C      -3.252388     -2.786485      7.652920
  O      -4.315739     -2.544745      7.082193
  N      -2.054543     -2.918372      6.983623
  C      -1.824762     -2.941467      5.598234
  C      -0.495885     -2.824427      5.150805
  C      -0.206247     -2.853502      3.793113
  C      -1.240636     -2.992980      2.874072
  F      -0.890074     -3.015139      1.559875
  C      -2.577747     -3.125764      3.275019
  C      -3.767569     -3.347872      2.382944
  O      -4.813902     -3.763509      2.861779
  C      -3.726641     -2.965356      0.898987
  C      -4.081085     -1.499820      0.807064
  C      -5.407100     -1.113624      0.481804
  C      -5.715802      0.221110      0.494632
  N      -4.796272      1.143756      0.861218
  C      -3.518300      0.833378      1.283927
  C      -3.151608     -0.536509      1.153807
  C      -2.844387     -3.098023      4.656427
  C      -6.480517     -6.223069     12.536499
  C      -6.598889     -6.596754     11.072374
  O      -6.459335     -7.744853     10.659542
  N      -6.881801     -5.521399     10.250737
  C      -7.082588     -5.499560      8.861601
  C      -7.140704     -6.663839      8.068648
  C      -7.353338     -6.552452      6.698377
  C      -7.497906     -5.302173      6.111234
  F      -7.721986     -5.264132      4.772777
  C      -7.436183     -4.119222      6.864145
  C      -7.524849     -2.728024      6.330081
  O      -7.608808     -1.787643      7.118942
  C      -7.495159     -2.505085      4.826526
  C      -7.212895     -1.089700      4.408038
  C      -8.150109     -0.297537      3.733418
  C      -7.752758      0.974713      3.314650
  N      -6.536239      1.493126      3.513990
  C      -5.630384      0.742943      4.194702
  C      -5.950189     -0.556243      4.649485
  C      -7.234016     -4.255642      8.247194
  H      -9.435659      0.578183      6.111744
  H     -10.006122     -0.003945      7.685995
  H     -10.651243      1.531742      7.023715
  H      -7.517685      0.009279      7.635590
  H      -5.356603     -0.521701      8.173356
  H      -3.110362      0.219150      8.964023
  H      -4.856493      6.596290      9.119519
  H      -6.376805      5.678808      9.222386
  H      -7.351570      4.771131      7.212870
  H      -6.998820      3.645853      4.993888
  H      -3.115335      5.685180      7.298633
  H      -6.916645      3.401063      8.989714
  H      -2.455285     -2.202019      9.583106
  H      -4.131456     -2.820804      9.598043
  H      -2.748241     -3.943989      9.410325
  H      -1.230705     -3.058367      7.563688
  H       0.316372     -2.713849      5.872466
  H       0.819430     -2.775567      3.432300
  H      -2.742185     -3.153152      0.460343
  H      -4.483869     -3.573013      0.390042
  H      -6.160445     -1.850368      0.212187
  H      -6.694136      0.613042      0.221077
  H      -2.144263     -0.837054      1.430617
  H      -3.875355     -3.217194      4.976100
  H      -6.195566     -7.113100     13.105398
  H      -5.726040     -5.436848     12.687899
  H      -7.440692     -5.844190     12.917483
  H      -6.955293     -4.616980     10.709784
  H      -7.019894     -7.637782      8.535345
  H      -7.413621     -7.441875      6.070731
  H      -8.452083     -2.866811      4.415804
  H      -6.728487     -3.169845      4.397176
  H      -9.154919     -0.663649      3.519636
  H      -8.458926      1.614480      2.774709
  H      -5.214610     -1.163442      5.173714
  H      -7.183390     -3.335392      8.832544
  N      -4.601870      3.922368      2.174055
  N      -5.289457      4.090536      1.027563
  H      -6.301215      4.155705      1.191690
  H      -4.957679      4.888227      0.475797
  H      -5.047930      2.140363      0.830295
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.145950335218
  N      -2.823318      4.506904      4.687478
  Mo     -3.758605      3.066183      3.458876
  N      -4.375541      1.308492      4.370015
  C      -3.455528      0.571039      5.230617
  C      -2.266182      1.445878      5.587537
  N      -1.756853      2.098895      4.361830
  C      -0.797505      3.202124      4.623430
  C      -1.496408      4.384207      5.274947
  C      -1.125784      1.114244      3.447159
  C      -1.356942      1.570475      2.018593
  N      -2.777855      1.822377      1.817917
  H      -0.889160      5.291682      5.118846
  H      -1.577908      4.234760      6.365899
  H      -0.396026      3.505201      3.647068
  H       0.046393      2.843607      5.238850
  H      -0.951636      0.832292      1.308640
  H      -0.816969      2.510299      1.822880
  H      -1.600786      0.136418      3.601422
  H      -0.053477      1.007940      3.685861
  H      -3.956999      0.277814      6.167349
  H      -3.130535     -0.371816      4.752516
  H      -2.580491      2.231381      6.288936
  H      -1.474355      0.849987      6.077736
  C      -9.801230      0.969573      7.067895
  C      -8.704925      1.745275      7.768205
  O      -8.838059      2.923604      8.107480
  N      -7.560571      1.008035      7.975957
  C      -6.335989      1.431646      8.506773
  C      -5.272549      0.510012      8.522497
  C      -4.011825      0.898329      8.968867
  C      -3.800869      2.205424      9.392420
  F      -2.540735      2.567000      9.740464
  C      -4.837021      3.146767      9.400491
  C      -4.595855      4.583712      9.755987
  O      -3.827461      4.920410     10.640778
  C      -5.318251      5.639753      8.887773
  C      -5.229706      5.283042      7.427627
  C      -6.353875      4.790207      6.737149
  C      -6.176569      4.169764      5.509770
  N      -4.963722      4.099915      4.952820
  C      -3.889974      4.708801      5.520340
  C      -3.982890      5.290262      6.795717
  C      -6.107922      2.733590      8.973468
  C      -3.382495     -3.020903      9.184136
  C      -3.432081     -2.821487      7.685127
  O      -4.453283     -2.482174      7.087192
  N      -2.230066     -3.046744      7.049289
  C      -1.962479     -3.047615      5.669847
  C      -0.620126     -2.957938      5.260516
  C      -0.295379     -2.967762      3.910224
  C      -1.308310     -3.062238      2.962101
  F      -0.921693     -3.066633      1.657228
  C      -2.659216     -3.170088      3.324331
  C      -3.832996     -3.351371      2.399992
  O      -4.897521     -3.755546      2.847239
  C      -3.747051     -2.960250      0.920319
  C      -4.083003     -1.491742      0.817927
  C      -5.403855     -1.097123      0.481785
  C      -5.702148      0.239637      0.481214
  N      -4.777762      1.157555      0.847596
  C      -3.506012      0.839839      1.284550
  C      -3.148527     -0.533260      1.165173
  C      -2.959941     -3.161517      4.698891
  C      -6.195535     -6.193191     12.474204
  C      -6.328039     -6.560550     11.009703
  O      -6.128497     -7.694223     10.581670
  N      -6.696091     -5.497653     10.206048
  C      -6.936897     -5.478064      8.822811
  C      -6.968502     -6.640070      8.024998
  C      -7.222054     -6.531116      6.661392
  C      -7.429633     -5.284598      6.085207
  F      -7.691460     -5.248270      4.753466
  C      -7.393671     -4.103971      6.842782
  C      -7.532465     -2.714314      6.316452
  O      -7.652260     -1.781448      7.109636
  C      -7.504945     -2.481109      4.814341
  C      -7.217418     -1.063921      4.403780
  C      -8.145772     -0.268534      3.720140
  C      -7.739116      1.000576      3.301178
  N      -6.520141      1.511489      3.503582
  C      -5.622345      0.758240      4.191825
  C      -5.953730     -0.535821      4.654419
  C      -7.154694     -4.238720      8.219819
  H      -9.469136      0.658815      6.065718
  H     -10.057510      0.057531      7.625879
  H     -10.685972      1.607821      6.981234
  H      -7.575978      0.048459      7.610270
  H      -5.428105     -0.509692      8.160863
  H      -3.175088      0.200364      8.968964
  H      -4.838709      6.601067      9.114851
  H      -6.369907      5.702148      9.209030
  H      -7.341131      4.794397      7.196190
  H      -6.986003      3.666738      4.979856
  H      -3.100153      5.687472      7.298053
  H      -6.940555      3.428824      8.983220
  H      -2.634001     -2.361074      9.649154
  H      -4.367467     -2.794756      9.603477
  H      -3.109770     -4.058042      9.428576
  H      -1.435199     -3.253425      7.649454
  H       0.174948     -2.883640      6.005392
  H       0.741220     -2.910245      3.577807
  H      -2.753171     -3.161739      0.509090
  H      -4.497830     -3.557851      0.390718
  H      -6.161383     -1.829936      0.212729
  H      -6.675001      0.637395      0.196766
  H      -2.144108     -0.838190      1.445912
  H      -4.000822     -3.258196      4.988419
  H      -5.836518     -7.067431     13.025462
  H      -5.491907     -5.359325     12.615419
  H      -7.168639     -5.883926     12.884277
  H      -6.812067     -4.602941     10.675331
  H      -6.795276     -7.610493      8.482468
  H      -7.264575     -7.419384      6.030649
  H      -8.466815     -2.834794      4.407035
  H      -6.744323     -3.144804      4.373956
  H      -9.150402     -0.630462      3.499474
  H      -8.438668      1.642912      2.755585
  H      -5.225620     -1.144442      5.189081
  H      -7.121789     -3.319283      8.807596
  N      -4.578489      3.935543      2.169397
  N      -5.272768      4.106787      1.028967
  H      -6.284344      4.154704      1.197694
  H      -4.953662      4.913518      0.482880
  H      -5.017956      2.160021      0.818215
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.146335372041
  N      -2.816027      4.501548      4.700810
  Mo     -3.750162      3.066507      3.463384
  N      -4.372673      1.307023      4.365056
  C      -3.455158      0.565452      5.226135
  C      -2.268347      1.438436      5.593914
  N      -1.751880      2.094813      4.373482
  C      -0.790599      3.194366      4.643827
  C      -1.490745      4.377729      5.292316
  C      -1.118805      1.111567      3.458127
  C      -1.344120      1.571629      2.029816
  N      -2.763638      1.826920      1.824294
  H      -0.882192      5.284527      5.138141
  H      -1.576178      4.228539      6.382858
  H      -0.380655      3.497383      3.670962
  H       0.047350      2.831391      5.264640
  H      -0.937673      0.835061      1.318697
  H      -0.802700      2.511395      1.838425
  H      -1.596836      0.133851      3.608028
  H      -0.047755      1.001506      3.700813
  H      -3.958098      0.266028      6.159996
  H      -3.124206     -0.372437      4.744069
  H      -2.585468      2.221160      6.297235
  H      -1.479766      0.839189      6.085596
  C      -9.846876      1.005478      7.029734
  C      -8.747475      1.761441      7.746339
  O      -8.872564      2.936717      8.099542
  N      -7.612113      1.010016      7.953194
  C      -6.382152      1.417149      8.486202
  C      -5.329111      0.484210      8.490861
  C      -4.064492      0.850929      8.943234
  C      -3.838410      2.150066      9.382650
  F      -2.574133      2.491150      9.738214
  C      -4.862074      3.105261      9.397881
  C      -4.601770      4.536890      9.760661
  O      -3.829696      4.860502     10.647360
  C      -5.320055      5.605609      8.904740
  C      -5.227827      5.262114      7.441668
  C      -6.351408      4.775950      6.745361
  C      -6.172435      4.164522      5.514107
  N      -4.958664      4.096505      4.959424
  C      -3.885033      4.699720      5.532926
  C      -3.979579      5.273127      6.812187
  C      -6.138307      2.711432      8.967504
  C      -3.417392     -3.064637      9.207930
  C      -3.447518     -2.845315      7.711234
  O      -4.438676     -2.423770      7.114493
  N      -2.265713     -3.159365      7.075295
  C      -1.992644     -3.131235      5.696344
  C      -0.648548     -3.052826      5.292723
  C      -0.320169     -3.047083      3.943005
  C      -1.332293     -3.112269      2.991837
  F      -0.940291     -3.104713      1.687998
  C      -2.686298     -3.205510      3.347999
  C      -3.861181     -3.357471      2.418582
  O      -4.933810     -3.747864      2.858098
  C      -3.761722     -2.955199      0.943268
  C      -4.085750     -1.484870      0.840042
  C      -5.405373     -1.084039      0.505991
  C      -5.696719      0.254148      0.498622
  N      -4.765175      1.168294      0.856701
  C      -3.495545      0.844916      1.295301
  C      -3.144879     -0.530133      1.181144
  C      -2.988847     -3.214933      4.722034
  C      -6.036054     -6.076526     12.440152
  C      -6.157040     -6.450244     10.976385
  O      -5.872825     -7.563458     10.542242
  N      -6.616908     -5.418314     10.180040
  C      -6.878478     -5.417167      8.799975
  C      -6.861476     -6.582270      8.006256
  C      -7.137999     -6.491533      6.645569
  C      -7.410907     -5.258435      6.067669
  F      -7.693633     -5.238879      4.739812
  C      -7.421394     -4.074793      6.820736
  C      -7.610008     -2.693855      6.288774
  O      -7.784170     -1.764466      7.076547
  C      -7.544115     -2.457165      4.788616
  C      -7.238224     -1.040024      4.388417
  C      -8.151193     -0.237914      3.691523
  C      -7.729196      1.026225      3.274860
  N      -6.507422      1.524940      3.487531
  C      -5.622988      0.765729      4.186841
  C      -5.972257     -0.522864      4.654676
  C      -7.165565     -4.192926      8.195911
  H      -9.512817      0.708789      6.023868
  H     -10.112092      0.085992      7.571082
  H     -10.726404      1.651760      6.950254
  H      -7.635842      0.056024      7.574128
  H      -5.499031     -0.527614      8.115336
  H      -3.239030      0.140300      8.935909
  H      -4.838105      6.562878      9.143060
  H      -6.372542      5.667741      9.223489
  H      -7.339961      4.779402      7.201285
  H      -6.982304      3.668741      4.978190
  H      -3.097686      5.666860      7.318637
  H      -6.962744      3.415644      8.986461
  H      -2.601338     -2.496073      9.679726
  H      -4.372106     -2.740841      9.632841
  H      -3.261182     -4.129309      9.436574
  H      -1.485271     -3.419419      7.673290
  H       0.145092     -3.002644      6.041028
  H       0.717956     -3.000723      3.613649
  H      -2.765449     -3.165006      0.541473
  H      -4.511907     -3.545450      0.404521
  H      -6.167837     -1.814051      0.243222
  H      -6.667597      0.656269      0.213726
  H      -2.140018     -0.838254      1.456608
  H      -4.031145     -3.300277      5.007529
  H      -5.594296     -6.917736     12.982698
  H      -5.406341     -5.184612     12.575458
  H      -7.026617     -5.855306     12.865193
  H      -6.795410     -4.535590     10.652388
  H      -6.633433     -7.541088      8.464106
  H      -7.147196     -7.383604      6.018826
  H      -8.504885     -2.797324      4.366039
  H      -6.784792     -3.124812      4.354494
  H      -9.156209     -0.591848      3.460349
  H      -8.417908      1.674963      2.722934
  H      -5.255586     -1.136039      5.201143
  H      -7.166513     -3.269814      8.778607
  N      -4.569828      3.939098      2.174897
  N      -5.276069      4.112888      1.042333
  H      -6.286549      4.148255      1.219982
  H      -4.969400      4.927610      0.500905
  H      -5.003033      2.172985      0.812291
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.146550662667
  N      -2.796514      4.472648      4.727645
  Mo     -3.729356      3.051668      3.473951
  N      -4.367026      1.290505      4.363297
  C      -3.463229      0.539635      5.231098
  C      -2.273106      1.405089      5.612063
  N      -1.741248      2.064903      4.398714
  C      -0.776691      3.157465      4.681542
  C      -1.476408      4.341854      5.327670
  C      -1.105380      1.084109      3.482756
  C      -1.317359      1.552475      2.055200
  N      -2.733324      1.817263      1.838827
  H      -0.863634      5.246692      5.179445
  H      -1.569952      4.190684      6.417132
  H      -0.355733      3.461838      3.713807
  H       0.053261      2.787555      5.308936
  H      -0.909931      0.817352      1.343092
  H      -0.769308      2.490354      1.873341
  H      -1.588139      0.108485      3.623444
  H      -0.036717      0.967938      3.733074
  H      -3.977015      0.239353      6.158625
  H      -3.133433     -0.398621      4.748722
  H      -2.591693      2.186629      6.316149
  H      -1.492697      0.799099      6.108238
  C      -9.897033      1.031766      7.024678
  C      -8.788247      1.776181      7.739388
  O      -8.895717      2.956669      8.080878
  N      -7.664156      1.010273      7.953734
  C      -6.429382      1.402362      8.486716
  C      -5.388801      0.455796      8.490187
  C      -4.120481      0.803450      8.944462
  C      -3.877879      2.097955      9.390369
  F      -2.610222      2.420974      9.751368
  C      -4.889040      3.067224      9.405375
  C      -4.610503      4.493882      9.769838
  O      -3.839135      4.807146     10.661060
  C      -5.319332      5.572508      8.918395
  C      -5.221901      5.235622      7.454179
  C      -6.343721      4.759313      6.748309
  C      -6.160562      4.154828      5.514008
  N      -4.943260      4.080260      4.967268
  C      -3.870234      4.673530      5.551668
  C      -3.969894      5.241082      6.833119
  C      -6.169418      2.691810      8.970952
  C      -3.649832     -3.207596      9.182359
  C      -3.616895     -2.935012      7.694186
  O      -4.568385     -2.453170      7.078770
  N      -2.428400     -3.276481      7.085662
  C      -2.112430     -3.192143      5.717479
  C      -0.759545     -3.076950      5.354060
  C      -0.395699     -3.028328      4.013974
  C      -1.380953     -3.086078      3.034881
  F      -0.954749     -3.030767      1.742809
  C      -2.741772     -3.214210      3.350562
  C      -3.887124     -3.367192      2.386421
  O      -4.972170     -3.759200      2.792793
  C      -3.746699     -2.953708      0.918498
  C      -4.062232     -1.481214      0.821802
  C      -5.376313     -1.070632      0.476607
  C      -5.663206      0.268956      0.483480
  N      -4.730273      1.176163      0.856954
  C      -3.465610      0.841839      1.300059
  C      -3.120531     -0.534084      1.179468
  C      -3.080277     -3.263322      4.715140
  C      -5.743213     -5.883840     12.398829
  C      -5.884915     -6.277902     10.942345
  O      -5.535528     -7.371463     10.505465
  N      -6.444900     -5.289357     10.155566
  C      -6.753168     -5.320748      8.785219
  C      -6.713995     -6.495814      8.007428
  C      -7.041001     -6.437484      6.655869
  C      -7.383367     -5.225149      6.070867
  F      -7.714902     -5.235819      4.754481
  C      -7.416287     -4.031953      6.807690
  C      -7.658489     -2.665477      6.261896
  O      -7.868568     -1.735264      7.040011
  C      -7.586447     -2.436310      4.761167
  C      -7.259489     -1.023471      4.360202
  C      -8.158420     -0.209943      3.658356
  C      -7.717660      1.048030      3.243201
  N      -6.491340      1.531407      3.465417
  C      -5.620903      0.761814      4.172179
  C      -5.988475     -0.523157      4.635000
  C      -7.112533     -4.119020      8.175068
  H      -9.567510      0.730671      6.018560
  H     -10.171971      0.115303      7.566315
  H     -10.769118      1.687963      6.945606
  H      -7.702083      0.055009      7.581741
  H      -5.570361     -0.550877      8.109339
  H      -3.304938      0.079262      8.934661
  H      -4.830216      6.524174      9.164323
  H      -6.372757      5.640935      9.232718
  H      -7.335535      4.767641      7.197060
  H      -6.970145      3.667654      4.969963
  H      -3.089170      5.626683      7.347616
  H      -6.984492      3.406954      8.990916
  H      -2.812503     -2.716464      9.699867
  H      -4.593629     -2.833870      9.590049
  H      -3.577879     -4.288792      9.373371
  H      -1.673266     -3.575375      7.697314
  H       0.012434     -3.031970      6.125171
  H       0.649354     -2.951721      3.713637
  H      -2.741116     -3.165824      0.541688
  H      -4.484810     -3.537076      0.355372
  H      -6.139665     -1.794667      0.200547
  H      -6.630617      0.677576      0.197029
  H      -2.119069     -0.848950      1.461693
  H      -4.130344     -3.372578      4.969654
  H      -5.215441     -6.681897     12.929598
  H      -5.185079     -4.942044     12.507474
  H      -6.733144     -5.741521     12.857651
  H      -6.666688     -4.415729     10.626368
  H      -6.429761     -7.437347      8.469621
  H      -7.036978     -7.339082      6.042836
  H      -8.553762     -2.761160      4.340932
  H      -6.837982     -3.114317      4.326027
  H      -9.167300     -0.550667      3.422316
  H      -8.395282      1.705986      2.688289
  H      -5.283278     -1.144458      5.185871
  H      -7.129281     -3.187293      8.743565
  N      -4.534915      3.936633      2.184234
  N      -5.247936      4.115436      1.055344
  H      -6.258794      4.138082      1.235374
  H      -4.951545      4.938559      0.521359
  H      -4.967503      2.178921      0.798101
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.146869860497
  N      -2.792981      4.479003      4.714163
  Mo     -3.725148      3.052597      3.464295
  N      -4.353381      1.290647      4.359885
  C      -3.443522      0.543595      5.224882
  C      -2.253936      1.414374      5.597439
  N      -1.728418      2.075008      4.380631
  C      -0.767095      3.171633      4.659254
  C      -1.469470      4.353706      5.307799
  C      -1.090844      1.097592      3.461858
  C      -1.313866      1.562427      2.034909
  N      -2.732083      1.819326      1.824274
  H      -0.861878      5.261410      5.155760
  H      -1.556579      4.202792      6.397781
  H      -0.350180      3.476922      3.690068
  H       0.066041      2.804912      5.284358
  H      -0.905647      0.828964      1.321487
  H      -0.772187      2.503464      1.849731
  H      -1.564847      0.119609      3.605409
  H      -0.020093      0.989238      3.706554
  H      -3.951780      0.242883      6.155410
  H      -3.112166     -0.394815      4.742915
  H      -2.572278      2.196948      6.300503
  H      -1.469544      0.812691      6.092371
  C      -9.969508      1.083358      7.075232
  C      -8.837272      1.811543      7.770155
  O      -8.910574      3.000934      8.088733
  N      -7.730257      1.023031      7.990334
  C      -6.483845      1.397854      8.507542
  C      -5.457397      0.435769      8.502892
  C      -4.178995      0.766870      8.940211
  C      -3.912953      2.059361      9.378114
  F      -2.636323      2.365034      9.722009
  C      -4.910189      3.043077      9.403434
  C      -4.606617      4.465172      9.764619
  O      -3.810457      4.765954     10.638281
  C      -5.303639      5.555922      8.918444
  C      -5.210980      5.222485      7.453067
  C      -6.334394      4.747063      6.748807
  C      -6.153067      4.146172      5.512427
  N      -4.937056      4.076596      4.962007
  C      -3.863806      4.670639      5.544603
  C      -3.960707      5.231661      6.828949
  C      -6.200646      2.684648      8.984321
  C      -3.583812     -3.172292      9.173145
  C      -3.554345     -2.916471      7.682170
  O      -4.488600     -2.399337      7.069225
  N      -2.387202     -3.311587      7.066692
  C      -2.076134     -3.221630      5.697320
  C      -0.726509     -3.091641      5.326331
  C      -0.371981     -3.030442      3.984123
  C      -1.363864     -3.087756      3.012041
  F      -0.948176     -3.017189      1.717458
  C      -2.721333     -3.229464      3.335743
  C      -3.868950     -3.374696      2.375576
  O      -4.951337     -3.776413      2.779618
  C      -3.726074     -2.958485      0.908588
  C      -4.049933     -1.487975      0.815474
  C      -5.367067     -1.084759      0.474528
  C      -5.659336      0.253882      0.478260
  N      -4.729966      1.166051      0.848299
  C      -3.462825      0.838559      1.290859
  C      -3.111398     -0.536237      1.169921
  C      -3.050413     -3.296748      4.701868
  C      -5.842506     -5.902745     12.430440
  C      -5.920754     -6.276613     10.963892
  O      -5.504588     -7.343422     10.518928
  N      -6.503784     -5.302263     10.176648
  C      -6.766780     -5.324414      8.796801
  C      -6.679853     -6.489924      8.008885
  C      -6.972039     -6.425122      6.649410
  C      -7.325830     -5.214521      6.067550
  F      -7.626359     -5.217174      4.743903
  C      -7.399679     -4.029386      6.813887
  C      -7.651432     -2.663057      6.272692
  O      -7.902824     -1.742499      7.050361
  C      -7.582888     -2.429506      4.772841
  C      -7.251806     -1.016128      4.377073
  C      -8.156409     -0.195887      3.690641
  C      -7.717576      1.063663      3.279391
  N      -6.487135      1.541254      3.490755
  C      -5.610453      0.764666      4.182140
  C      -5.975827     -0.522447      4.640704
  C      -7.131946     -4.123542      8.188146
  H      -9.656548      0.760958      6.070479
  H     -10.260666      0.180932      7.631647
  H     -10.826678      1.758744      6.994690
  H      -7.792079      0.063251      7.634124
  H      -5.656240     -0.569702      8.127250
  H      -3.374515      0.029782      8.924002
  H      -4.801064      6.499990      9.166429
  H      -6.355631      5.637625      9.233900
  H      -7.325382      4.753054      7.199806
  H      -6.963009      3.659083      4.968768
  H      -3.079605      5.617753      7.342410
  H      -7.005502      3.411619      9.012034
  H      -2.703584     -2.742519      9.673083
  H      -4.490482     -2.726270      9.591900
  H      -3.592621     -4.254529      9.372250
  H      -1.634491     -3.625258      7.673992
  H       0.049423     -3.040776      6.093108
  H       0.669948     -2.940120      3.676940
  H      -2.717474     -3.162503      0.536041
  H      -4.456927     -3.545812      0.339588
  H      -6.127810     -1.813068      0.202647
  H      -6.629528      0.657515      0.194343
  H      -2.107825     -0.847005      1.451505
  H      -4.098771     -3.422480      4.962891
  H      -5.286684     -6.680268     12.963098
  H      -5.341502     -4.933507     12.571599
  H      -6.851602     -5.823939     12.861820
  H      -6.776374     -4.446233     10.652809
  H      -6.389103     -7.430330      8.469365
  H      -6.934944     -7.320743      6.028768
  H      -8.557121     -2.742517      4.359027
  H      -6.843481     -3.110367      4.327434
  H      -9.168652     -0.533081      3.463461
  H      -8.399373      1.727082      2.736191
  H      -5.265326     -1.150137      5.176281
  H      -7.185688     -3.198450      8.765041
  N      -4.546494      3.929265      2.179811
  N      -5.266802      4.106186      1.054172
  H      -6.276086      4.128585      1.241590
  H      -4.975332      4.928024      0.515815
  H      -4.972410      2.169120      0.805763
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.146932839602
  N      -2.790153      4.482251      4.731507
  Mo     -3.730005      3.068503      3.471700
  N      -4.366338      1.306300      4.358049
  C      -3.460434      0.551195      5.219341
  C      -2.267029      1.413323      5.600105
  N      -1.736241      2.076889      4.388074
  C      -0.770436      3.167235      4.672136
  C      -1.467042      4.350479      5.323348
  C      -1.102550      1.100373      3.466230
  C      -1.323528      1.568946      2.039965
  N      -2.740704      1.833352      1.831505
  H      -0.855818      5.255978      5.171933
  H      -1.553668      4.198135      6.413210
  H      -0.350608      3.473934      3.704688
  H       0.060089      2.794768      5.297383
  H      -0.920310      0.834009      1.325395
  H      -0.776661      2.507174      1.855529
  H      -1.580250      0.123180      3.608005
  H      -0.031967      0.988106      3.709977
  H      -3.971208      0.245798      6.146110
  H      -3.132802     -0.385052      4.729846
  H      -2.582734      2.193592      6.306939
  H      -1.486851      0.805141      6.093586
  C      -9.967229      1.090518      7.028765
  C      -8.839414      1.810747      7.738816
  O      -8.916648      2.994788      8.075823
  N      -7.735086      1.018537      7.957376
  C      -6.490859      1.383824      8.486238
  C      -5.467154      0.418314      8.474313
  C      -4.189059      0.740226      8.919949
  C      -3.920326      2.028137      9.369600
  F      -2.643900      2.327122      9.717747
  C      -4.914321      3.014807      9.402342
  C      -4.605892      4.432270      9.778692
  O      -3.804100      4.720341     10.651533
  C      -5.297177      5.535989      8.943418
  C      -5.204243      5.219578      7.473917
  C      -6.330643      4.761338      6.763217
  C      -6.152652      4.168847      5.522659
  N      -4.936394      4.092679      4.973338
  C      -3.859744      4.675691      5.561123
  C      -3.953577      5.227273      6.850282
  C      -6.205469      2.664356      8.977917
  C      -3.599388     -3.229456      9.204968
  C      -3.566598     -2.962086      7.716489
  O      -4.473154     -2.385440      7.115712
  N      -2.429880     -3.420406      7.088110
  C      -2.117115     -3.318378      5.719242
  C      -0.765487     -3.207736      5.350843
  C      -0.409677     -3.129283      4.010318
  C      -1.402035     -3.147113      3.037530
  F      -0.980995     -3.065738      1.745484
  C      -2.763481     -3.265212      3.357122
  C      -3.912017     -3.375260      2.391003
  O      -5.002238     -3.764388      2.787404
  C      -3.761612     -2.945818      0.926457
  C      -4.080160     -1.472359      0.838282
  C      -5.397647     -1.063939      0.505081
  C      -5.683409      0.275402      0.505444
  N      -4.747775      1.185197      0.864905
  C      -3.478365      0.855213      1.300101
  C      -3.135159     -0.522756      1.183577
  C      -3.093262     -3.356538      4.722886
  C      -5.815418     -5.788556     12.427965
  C      -5.831920     -6.157882     10.958374
  O      -5.314537     -7.180473     10.515515
  N      -6.481745     -5.233466     10.163840
  C      -6.708263     -5.270676      8.778107
  C      -6.540431     -6.431494      7.996968
  C      -6.806997     -6.387067      6.631452
  C      -7.213752     -5.199253      6.037406
  F      -7.492390     -5.223219      4.709515
  C      -7.363031     -4.016422      6.776475
  C      -7.674016     -2.666805      6.224321
  O      -7.967966     -1.752917      6.995111
  C      -7.575388     -2.429587      4.726251
  C      -7.251772     -1.010851      4.342142
  C      -8.155429     -0.194159      3.650616
  C      -7.721082      1.070246      3.248216
  N      -6.495395      1.554532      3.472088
  C      -5.621566      0.780469      4.169384
  C      -5.983074     -0.509312      4.621309
  C      -7.120517     -4.091807      8.156635
  H      -9.651631      0.791354      6.017656
  H     -10.253154      0.174801      7.565746
  H     -10.828257      1.762501      6.961580
  H      -7.795445      0.062871      7.588411
  H      -5.666204     -0.583606      8.086830
  H      -3.387038      0.000639      8.898893
  H      -4.789949      6.474443      9.202710
  H      -6.349085      5.619640      9.258126
  H      -7.322191      4.771368      7.212656
  H      -6.965671      3.691579      4.974918
  H      -3.070236      5.602063      7.368274
  H      -7.007580      3.393996      9.010217
  H      -2.673609     -2.895522      9.695633
  H      -4.451745     -2.701096      9.641955
  H      -3.713324     -4.307674      9.392847
  H      -1.689969     -3.776168      7.688068
  H       0.010677     -3.183503      6.118495
  H       0.633838     -3.053819      3.704534
  H      -2.754357     -3.151347      0.553412
  H      -4.494364     -3.525343      0.352440
  H      -6.163315     -1.789549      0.240014
  H      -6.654028      0.681890      0.226844
  H      -2.132079     -0.836597      1.460491
  H      -4.142708     -3.470207      4.981417
  H      -5.196213     -6.512159     12.966636
  H      -5.414151     -4.776109     12.583516
  H      -6.834954     -5.811449     12.840930
  H      -6.829511     -4.402456     10.635266
  H      -6.209762     -7.353892      8.466964
  H      -6.710985     -7.281945      6.016155
  H      -8.539985     -2.747178      4.293776
  H      -6.822152     -3.102234      4.291957
  H      -9.162097     -0.538197      3.410281
  H      -8.400986      1.730013      2.698454
  H      -5.273450     -1.131482      5.164719
  H      -7.237689     -3.169883      8.729079
  N      -4.539175      3.958343      2.187709
  N      -5.278898      4.127044      1.076997
  H      -6.284881      4.141753      1.282850
  H      -5.003479      4.949733      0.531373
  H      -4.979254      2.176510      0.851008
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147090723921
  N      -2.797049      4.482768      4.762776
  Mo     -3.731272      3.076957      3.491469
  N      -4.365040      1.308122      4.366225
  C      -3.461686      0.547114      5.222769
  C      -2.269525      1.406624      5.612761
  N      -1.736807      2.078330      4.406071
  C      -0.774504      3.169635      4.698392
  C      -1.474138      4.349074      5.354364
  C      -1.098774      1.109153      3.481230
  C      -1.315921      1.584917      2.056889
  N      -2.731588      1.850968      1.845759
  H      -0.864608      5.256471      5.207054
  H      -1.560695      4.191634      6.443455
  H      -0.353100      3.482391      3.733631
  H       0.055469      2.796480      5.324058
  H      -0.910848      0.853218      1.340208
  H      -0.767606      2.523699      1.878904
  H      -1.572939      0.129133      3.618267
  H      -0.028005      1.000434      3.726052
  H      -3.976518      0.231458      6.143381
  H      -3.133548     -0.384874      4.724579
  H      -2.588241      2.182132      6.323443
  H      -1.489669      0.796862      6.104363
  C      -9.966390      1.042718      7.025076
  C      -8.840757      1.775325      7.725623
  O      -8.933187      2.954447      8.075782
  N      -7.726249      0.994115      7.931541
  C      -6.484523      1.362203      8.464882
  C      -5.453320      0.404322      8.437422
  C      -4.178473      0.727778      8.890612
  C      -3.918763      2.010415      9.360629
  F      -2.644266      2.314209      9.709926
  C      -4.919846      2.989423      9.407035
  C      -4.618886      4.403442      9.798955
  O      -3.825868      4.686463     10.681619
  C      -5.315549      5.510743      8.973748
  C      -5.217746      5.204716      7.502398
  C      -6.341659      4.749528      6.786396
  C      -6.160176      4.163581      5.543149
  N      -4.942397      4.088977      4.996605
  C      -3.867699      4.671024      5.590386
  C      -3.965139      5.214624      6.882787
  C      -6.208254      2.637148      8.975296
  C      -3.647530     -3.317637      9.147957
  C      -3.590024     -3.023086      7.665630
  O      -4.472691     -2.409883      7.065672
  N      -2.470691     -3.523427      7.036052
  C      -2.147463     -3.404382      5.670029
  C      -0.793358     -3.293520      5.312963
  C      -0.428931     -3.192391      3.977003
  C      -1.414893     -3.183177      2.998326
  F      -0.980363     -3.081333      1.712504
  C      -2.780877     -3.295699      3.304859
  C      -3.919607     -3.380564      2.322612
  O      -5.019862     -3.756414      2.704282
  C      -3.754813     -2.919736      0.866572
  C      -4.066676     -1.441395      0.804363
  C      -5.378976     -1.023409      0.460610
  C      -5.659656      0.316848      0.472859
  N      -4.724863      1.217605      0.853021
  C      -3.463970      0.878602      1.299686
  C      -3.122978     -0.499427      1.173137
  C      -3.119546     -3.415061      4.668095
  C      -5.812011     -5.626765     12.490211
  C      -5.787888     -6.003967     11.022944
  O      -5.189245     -6.985411     10.588812
  N      -6.498918     -5.137106     10.216716
  C      -6.698322     -5.200432      8.827986
  C      -6.491231     -6.370570      8.071649
  C      -6.739266     -6.358424      6.702066
  C      -7.165498     -5.191937      6.079969
  F      -7.435181     -5.251106      4.751985
  C      -7.346026     -3.996838      6.793335
  C      -7.674868     -2.662514      6.213310
  O      -7.996357     -1.742691      6.965741
  C      -7.558542     -2.441567      4.713343
  C      -7.236789     -1.023105      4.324506
  C      -8.144835     -0.207225      3.638358
  C      -7.715251      1.060150      3.239037
  N      -6.492304      1.549959      3.467770
  C      -5.616403      0.776824      4.162951
  C      -5.970244     -0.518451      4.604259
  C      -7.123262     -4.041469      8.178340
  H      -9.663915      0.769356      6.002816
  H     -10.221055      0.110962      7.550122
  H     -10.843075      1.696466      6.986372
  H      -7.780509      0.039938      7.558335
  H      -5.639247     -0.593818      8.033777
  H      -3.370508     -0.004792      8.858549
  H      -4.812723      6.449026      9.242080
  H      -6.368688      5.585407      9.286414
  H      -7.334325      4.755900      7.233152
  H      -6.971168      3.686598      4.992239
  H      -3.083200      5.584958      7.406466
  H      -7.013363      3.363151      9.013055
  H      -2.699956     -3.069437      9.647037
  H      -4.458304     -2.734544      9.595031
  H      -3.846647     -4.387280      9.311443
  H      -1.746828     -3.912826      7.634724
  H      -0.022656     -3.285197      6.086354
  H       0.616749     -3.116457      3.678744
  H      -2.748500     -3.124283      0.493416
  H      -4.489360     -3.480122      0.276632
  H      -6.143072     -1.742734      0.174949
  H      -6.624419      0.730449      0.184542
  H      -2.125361     -0.819383      1.460511
  H      -4.171480     -3.525574      4.919494
  H      -5.131769     -6.287215     13.036302
  H      -5.507617     -4.580550     12.641485
  H      -6.827391     -5.741747     12.898085
  H      -6.898042     -4.321511     10.674207
  H      -6.147341     -7.276914      8.563069
  H      -6.617415     -7.263301      6.106315
  H      -8.519707     -2.760191      4.273957
  H      -6.800446     -3.116012      4.292189
  H      -9.151003     -0.553645      3.399284
  H      -8.397273      1.718457      2.690341
  H      -5.258423     -1.137859      5.147277
  H      -7.269247     -3.112548      8.732582
  N      -4.543730      3.975872      2.215831
  N      -5.289132      4.152186      1.110580
  H      -6.295940      4.127547      1.311544
  H      -5.037372      4.995739      0.585967
  H      -4.954893      2.231484      0.833364
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147153071768
  N      -2.806776      4.495138      4.734971
  Mo     -3.741107      3.077108      3.477080
  N      -4.353075      1.307104      4.368405
  C      -3.435505      0.553990      5.217993
  C      -2.246503      1.425350      5.592220
  N      -1.729404      2.095648      4.377195
  C      -0.774781      3.196999      4.655789
  C      -1.478019      4.372427      5.315092
  C      -1.091375      1.127000      3.451522
  C      -1.329525      1.592311      2.026842
  N      -2.749664      1.845626      1.830682
  H      -0.877019      5.284191      5.159907
  H      -1.553338      4.217135      6.405340
  H      -0.366305      3.510191      3.685519
  H       0.065208      2.834495      5.274413
  H      -0.927485      0.858977      1.310028
  H      -0.790138      2.534121      1.837511
  H      -1.552410      0.142829      3.599750
  H      -0.016688      1.032606      3.684767
  H      -3.939543      0.235904      6.144150
  H      -3.105214     -0.377871      4.719672
  H      -2.565392      2.202734      6.300834
  H      -1.457588      0.824810      6.080560
  C      -9.905048      0.981820      7.072044
  C      -8.784368      1.734202      7.759809
  O      -8.881398      2.920670      8.082507
  N      -7.658822      0.969200      7.965689
  C      -6.419049      1.358458      8.487888
  C      -5.374945      0.414500      8.464274
  C      -4.101615      0.762439      8.901923
  C      -3.856352      2.053300      9.355909
  F      -2.582922      2.379502      9.687118
  C      -4.871895      3.017123      9.402490
  C      -4.586011      4.437103      9.780717
  O      -3.795373      4.735722     10.660391
  C      -5.302763      5.530928      8.955434
  C      -5.213508      5.216672      7.485475
  C      -6.338878      4.748876      6.779712
  C      -6.161928      4.157319      5.538289
  N      -4.947228      4.088621      4.983765
  C      -3.872973      4.681341      5.567703
  C      -3.964962      5.229292      6.858526
  C      -6.157666      2.642482      8.982215
  C      -3.578193     -3.301183      9.115437
  C      -3.542489     -3.010375      7.631741
  O      -4.470191     -2.475141      7.025267
  N      -2.381643     -3.415425      7.008360
  C      -2.068704     -3.285952      5.641853
  C      -0.722525     -3.120463      5.274217
  C      -0.371870     -3.015880      3.934424
  C      -1.364136     -3.061143      2.962280
  F      -0.946653     -2.947918      1.672217
  C      -2.720702     -3.229906      3.282282
  C      -3.864500     -3.364772      2.315824
  O      -4.951057     -3.759537      2.717484
  C      -3.730241     -2.928165      0.851296
  C      -4.064172     -1.455354      0.790037
  C      -5.385996     -1.051268      0.467972
  C      -5.683548      0.285279      0.501831
  N      -4.753101      1.194129      0.874311
  C      -3.479197      0.866818      1.293500
  C      -3.126147     -0.506270      1.153506
  C      -3.045683     -3.344322      4.647843
  C      -6.051672     -5.750892     12.543485
  C      -6.007224     -6.114178     11.073517
  O      -5.435599     -7.113119     10.642488
  N      -6.671776     -5.217450     10.260124
  C      -6.835931     -5.263778      8.866241
  C      -6.671394     -6.441445      8.111511
  C      -6.882029     -6.413242      6.736103
  C      -7.234038     -5.225533      6.107823
  F      -7.471632     -5.269460      4.773379
  C      -7.371587     -4.023777      6.820513
  C      -7.632973     -2.674910      6.238489
  O      -7.911625     -1.740698      6.990220
  C      -7.527102     -2.463476      4.736472
  C      -7.209654     -1.046129      4.340426
  C      -8.131326     -0.229643      3.673500
  C      -7.713482      1.041846      3.275546
  N      -6.490682      1.537431      3.492497
  C      -5.601304      0.764897      4.170711
  C      -5.940313     -0.538528      4.602079
  C      -7.181652     -4.082218      8.210331
  H      -9.603690      0.699083      6.051904
  H     -10.148191      0.054080      7.609276
  H     -10.788318      1.626292      7.028262
  H      -7.706458      0.008413      7.610996
  H      -5.544732     -0.591442      8.075490
  H      -3.282077      0.043426      8.869446
  H      -4.806883      6.475420      9.214902
  H      -6.354244      5.595962      9.275734
  H      -7.328577      4.751069      7.233212
  H      -6.972488      3.670051      4.995735
  H      -3.081825      5.606250      7.375351
  H      -6.972306      3.358123      9.016198
  H      -2.657448     -2.968761      9.615579
  H      -4.439184     -2.790119      9.557613
  H      -3.680814     -4.383197      9.284424
  H      -1.633716     -3.752057      7.609384
  H       0.052328     -3.073972      6.042149
  H       0.667340     -2.896785      3.627756
  H      -2.728180     -3.118321      0.458627
  H      -4.467496     -3.505709      0.281361
  H      -6.146395     -1.777856      0.191118
  H      -6.660516      0.688420      0.240529
  H      -2.122345     -0.818812      1.429632
  H      -4.090909     -3.496097      4.908380
  H      -5.404141     -6.437138     13.097425
  H      -5.719117     -4.715959     12.711556
  H      -7.078904     -5.838538     12.927888
  H      -7.041019     -4.385238     10.712850
  H      -6.387959     -7.365775      8.607954
  H      -6.789703     -7.321492      6.140153
  H      -8.489701     -2.783661      4.301991
  H      -6.770541     -3.141191      4.318133
  H      -9.138995     -0.578992      3.445696
  H      -8.406061      1.699619      2.739597
  H      -5.215506     -1.160493      5.124492
  H      -7.292331     -3.148744      8.765399
  N      -4.568723      3.960431      2.201609
  N      -5.320694      4.122707      1.096349
  H      -6.326670      4.109648      1.304206
  H      -5.067702      4.957832      0.559075
  H      -4.996341      2.199602      0.827429
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147257862616
  N      -2.783023      4.469410      4.740126
  Mo     -3.718094      3.053861      3.479615
  N      -4.336573      1.286197      4.371215
  C      -3.422558      0.530505      5.225277
  C      -2.235030      1.401195      5.601708
  N      -1.711780      2.067682      4.388131
  C      -0.753312      3.165185      4.670752
  C      -1.456115      4.344052      5.325778
  C      -1.075499      1.094898      3.463885
  C      -1.309142      1.562141      2.038894
  N      -2.728675      1.820391      1.836159
  H      -0.851813      5.253775      5.172546
  H      -1.536680      4.190083      6.415825
  H      -0.337855      3.475451      3.702410
  H       0.081720      2.798902      5.293864
  H      -0.906170      0.828915      1.322170
  H      -0.767038      2.502758      1.852616
  H      -1.542276      0.112967      3.609095
  H      -0.002055      0.993435      3.700115
  H      -3.928077      0.217525      6.153455
  H      -3.090179     -0.403086      4.733134
  H      -2.554949      2.181348      6.306860
  H      -1.449582      0.799288      6.094855
  C      -9.995425      1.115456      7.029637
  C      -8.862543      1.817676      7.749515
  O      -8.919587      3.005838      8.075866
  N      -7.767193      1.012666      7.967884
  C      -6.518719      1.365930      8.495965
  C      -5.501756      0.394004      8.479919
  C      -4.221040      0.707545      8.923523
  C      -3.941665      1.992301      9.374296
  F      -2.660835      2.281567      9.714120
  C      -4.929815      2.984567      9.413188
  C      -4.608185      4.399006      9.786350
  O      -3.803736      4.682255     10.658512
  C      -5.296397      5.506272      8.954685
  C      -5.200136      5.188396      7.485795
  C      -6.324323      4.724131      6.774890
  C      -6.143257      4.132376      5.534358
  N      -4.927084      4.065565      4.983989
  C      -3.853296      4.653763      5.572490
  C      -3.948334      5.198410      6.864336
  C      -6.224003      2.643153      8.990342
  C      -3.667071     -3.298398      9.124306
  C      -3.601249     -2.996281      7.644432
  O      -4.490534     -2.402740      7.033736
  N      -2.454910     -3.448207      7.029368
  C      -2.121886     -3.297189      5.670266
  C      -0.771720     -3.132624      5.318771
  C      -0.406831     -3.018154      3.982332
  C      -1.390114     -3.058682      2.999911
  F      -0.963619     -2.932951      1.713181
  C      -2.748451     -3.234349      3.306754
  C      -3.887580     -3.359919      2.336935
  O      -4.977304     -3.754886      2.728891
  C      -3.732920     -2.944062      0.872233
  C      -4.057083     -1.473507      0.793455
  C      -5.377893     -1.067229      0.471823
  C      -5.670645      0.270578      0.500125
  N      -4.737172      1.177217      0.873868
  C      -3.463850      0.844960      1.298340
  C      -3.115143     -0.528092      1.155383
  C      -3.086280     -3.353884      4.666013
  C      -5.800334     -5.698976     12.471698
  C      -5.782453     -6.042168     10.996621
  O      -5.160079     -6.995767     10.533856
  N      -6.537690     -5.186966     10.217884
  C      -6.750868     -5.237070      8.829697
  C      -6.570764     -6.407371      8.066510
  C      -6.819918     -6.381847      6.697409
  C      -7.224927     -5.203339      6.083614
  F      -7.483894     -5.246330      4.752684
  C      -7.386691     -4.010879      6.805075
  C      -7.677848     -2.665781      6.230319
  O      -7.995094     -1.743982      6.982598
  C      -7.565078     -2.443318      4.731113
  C      -7.230443     -1.026097      4.348619
  C      -8.136719     -0.194269      3.678390
  C      -7.699432      1.072352      3.287681
  N      -6.469118      1.547599      3.505788
  C      -5.591748      0.759951      4.182545
  C      -5.953531     -0.537795      4.616374
  C      -7.160290     -4.068030      8.189295
  H      -9.683886      0.837951      6.010984
  H     -10.281527      0.188710      7.546700
  H     -10.854364      1.791615      6.978942
  H      -7.840527      0.057164      7.603356
  H      -5.700826     -0.606345      8.091860
  H      -3.423806     -0.034785      8.898882
  H      -4.786805      6.442643      9.216922
  H      -6.349292      5.590794      9.265933
  H      -7.316299      4.729929      7.223541
  H      -6.953320      3.650506      4.986122
  H      -3.066611      5.574881      7.383840
  H      -7.020052      3.379253      9.023169
  H      -2.724448     -3.050031      9.633886
  H      -4.486212     -2.724910      9.569108
  H      -3.861539     -4.370715      9.276741
  H      -1.724371     -3.816760      7.632922
  H      -0.005115     -3.096764      6.095305
  H       0.635646     -2.899164      3.686781
  H      -2.723866     -3.143126      0.498366
  H      -4.463122     -3.526870      0.298100
  H      -6.141403     -1.792798      0.200253
  H      -6.646233      0.676752      0.237421
  H      -2.111035     -0.844501      1.428869
  H      -4.132669     -3.512441      4.912796
  H      -5.080834     -6.338192     12.992210
  H      -5.544228     -4.642943     12.642800
  H      -6.802499     -5.872532     12.891695
  H      -6.940448     -4.381935     10.690777
  H      -6.239104     -7.322337      8.550062
  H      -6.709951     -7.283466      6.094317
  H      -8.531101     -2.751023      4.293529
  H      -6.814907     -3.122694      4.305410
  H      -9.148135     -0.528091      3.445833
  H      -8.381717      1.743539      2.754867
  H      -5.238478     -1.174662      5.136875
  H      -7.275558     -3.137734      8.748555
  N      -4.541484      3.938906      2.202395
  N      -5.303460      4.103219      1.103395
  H      -6.306134      4.097778      1.323669
  H      -5.051271      4.935003      0.560509
  H      -4.982074      2.170221      0.840380
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147528724740
  N      -2.792660      4.482098      4.739402
  Mo     -3.731263      3.069791      3.478329
  N      -4.354367      1.304391      4.367027
  C      -3.441171      0.543905      5.215065
  C      -2.250519      1.408080      5.596318
  N      -1.725691      2.078423      4.386073
  C      -0.766483      3.174436      4.670434
  C      -1.466731      4.353899      5.325499
  C      -1.088096      1.109166      3.460595
  C      -1.320756      1.577721      2.036465
  N      -2.740393      1.834095      1.835087
  H      -0.859976      5.262115      5.172788
  H      -1.548504      4.199808      6.415483
  H      -0.350658      3.485248      3.702475
  H       0.068228      2.807230      5.293396
  H      -0.917005      0.845061      1.319892
  H      -0.779237      2.518703      1.850320
  H      -1.553699      0.126466      3.604750
  H      -0.014467      1.008839      3.696658
  H      -3.947338      0.227497      6.141037
  H      -3.114176     -0.386919      4.715302
  H      -2.568869      2.184708      6.306048
  H      -1.466683      0.801929      6.086470
  C      -9.964656      1.083006      7.029708
  C      -8.835688      1.797044      7.743896
  O      -8.914514      2.976398      8.096669
  N      -7.728137      1.005054      7.948230
  C      -6.483246      1.366661      8.479148
  C      -5.456965      0.403853      8.459787
  C      -4.179742      0.726550      8.909404
  C      -3.913848      2.012365      9.367055
  F      -2.637944      2.311865      9.715922
  C      -4.910945      2.995758      9.406107
  C      -4.604352      4.412229      9.787237
  O      -3.805434      4.698236     10.663497
  C      -5.299266      5.517565      8.957324
  C      -5.205186      5.204450      7.486999
  C      -6.331161      4.745196      6.775857
  C      -6.152767      4.154989      5.534185
  N      -4.936810      4.083531      4.983792
  C      -3.861249      4.669721      5.571687
  C      -3.954546      5.215026      6.863367
  C      -6.201139      2.644212      8.980107
  C      -3.606629     -3.293830      9.178193
  C      -3.567823     -3.010213      7.693557
  O      -4.473389     -2.430517      7.093193
  N      -2.430405     -3.468019      7.063449
  C      -2.115246     -3.340698      5.696577
  C      -0.765619     -3.199693      5.332982
  C      -0.409041     -3.098559      3.994168
  C      -1.399861     -3.121625      3.019962
  F      -0.979184     -3.010424      1.730085
  C      -2.759752     -3.268231      3.335033
  C      -3.900525     -3.373268      2.360583
  O      -4.994598     -3.764334      2.745270
  C      -3.738346     -2.942564      0.897503
  C      -4.061140     -1.468864      0.812818
  C      -5.378042     -1.063497      0.472870
  C      -5.669067      0.274893      0.482869
  N      -4.739901      1.184630      0.857672
  C      -3.471715      0.856471      1.296997
  C      -3.121962     -0.518748      1.170555
  C      -3.090169     -3.384458      4.699146
  C      -5.833982     -5.707872     12.456034
  C      -5.799808     -6.038470     10.978526
  O      -5.149232     -6.970702     10.511089
  N      -6.571395     -5.195958     10.201963
  C      -6.767693     -5.239221      8.810916
  C      -6.574595     -6.405912      8.045507
  C      -6.810793     -6.376716      6.674304
  C      -7.216206     -5.197908      6.061084
  F      -7.461912     -5.237595      4.727541
  C      -7.391923     -4.009254      6.785294
  C      -7.690933     -2.665086      6.213052
  O      -7.999161     -1.743758      6.969173
  C      -7.565687     -2.436932      4.715242
  C      -7.240078     -1.016228      4.337357
  C      -8.149525     -0.188505      3.666809
  C      -7.716634      1.080162      3.275969
  N      -6.488376      1.561296      3.495814
  C      -5.609391      0.777429      4.174743
  C      -5.967250     -0.520425      4.609438
  C      -7.176573     -4.069883      8.171167
  H      -9.663669      0.833428      6.000823
  H     -10.220848      0.139696      7.532440
  H     -10.839520      1.740037      7.006412
  H      -7.789922      0.052064      7.573753
  H      -5.646087     -0.597715      8.066888
  H      -3.373893     -0.008581      8.884138
  H      -4.794540      6.456359      9.220201
  H      -6.351930      5.596028      9.270801
  H      -7.322489      4.751721      7.225785
  H      -6.964259      3.674463      4.986984
  H      -3.071423      5.588616      7.382581
  H      -7.004197      3.372533      9.015753
  H      -2.654906     -3.040300      9.667011
  H      -4.416563     -2.713836      9.631054
  H      -3.797924     -4.364194      9.347576
  H      -1.693170     -3.832404      7.661211
  H       0.007686     -3.172372      6.103360
  H       0.633142     -2.999891      3.690261
  H      -2.728733     -3.143271      0.526753
  H      -4.468277     -3.520539      0.318587
  H      -6.138565     -1.790475      0.196905
  H      -6.638959      0.679777      0.199818
  H      -2.120174     -0.831458      1.452943
  H      -4.137676     -3.520366      4.955075
  H      -5.094902     -6.326311     12.974211
  H      -5.615127     -4.645077     12.636748
  H      -6.831169     -5.919399     12.870279
  H      -6.991141     -4.400781     10.676661
  H      -6.244310     -7.321589      8.528725
  H      -6.690950     -7.275519      6.068916
  H      -8.523514     -2.753592      4.266914
  H      -6.804216     -3.109191      4.296704
  H      -9.160140     -0.526792      3.434143
  H      -8.400932      1.748203      2.741874
  H      -5.252297     -1.150624      5.136673
  H      -7.303833     -3.143058      8.733478
  N      -4.549555      3.960752      2.200934
  N      -5.321221      4.118340      1.109695
  H      -6.322257      4.094055      1.335493
  H      -5.085854      4.955914      0.568053
  H      -4.984343      2.181363      0.848106
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147657419757
  N      -2.796669      4.482643      4.761767
  Mo     -3.738575      3.079091      3.493851
  N      -4.356649      1.308678      4.376323
  C      -3.442910      0.544137      5.219087
  C      -2.250716      1.406598      5.601139
  N      -1.728300      2.080845      4.391504
  C      -0.769714      3.176293      4.677857
  C      -1.468843      4.351217      5.342354
  C      -1.093225      1.115282      3.460178
  C      -1.333316      1.588057      2.037915
  N      -2.753490      1.845522      1.844368
  H      -0.863527      5.260986      5.192736
  H      -1.546351      4.190482      6.431704
  H      -0.357881      3.492845      3.710014
  H       0.067797      2.807153      5.296027
  H      -0.933636      0.857351      1.317068
  H      -0.792151      2.529497      1.852238
  H      -1.555269      0.130166      3.604709
  H      -0.018124      1.017798      3.690242
  H      -3.948596      0.221876      6.143177
  H      -3.117466     -0.384582      4.713355
  H      -2.567364      2.181434      6.313591
  H      -1.466228      0.798824      6.088297
  C      -9.959773      1.068239      7.007320
  C      -8.835621      1.782624      7.728514
  O      -8.917305      2.961720      8.081445
  N      -7.727348      0.991967      7.932632
  C      -6.483871      1.350000      8.469222
  C      -5.458645      0.386804      8.441104
  C      -4.181387      0.704658      8.891636
  C      -3.913680      1.985306      9.362084
  F      -2.636484      2.281401      9.708061
  C      -4.910565      2.968188      9.413452
  C      -4.601535      4.379770      9.808062
  O      -3.801242      4.656727     10.686045
  C      -5.296539      5.492782      8.989411
  C      -5.203850      5.191323      7.516655
  C      -6.331217      4.739254      6.803811
  C      -6.155560      4.157124      5.557964
  N      -4.940374      4.086423      5.005077
  C      -3.863315      4.666581      5.595957
  C      -3.953637      5.202126      6.892145
  C      -6.200757      2.622656      8.981812
  C      -3.620132     -3.363157      9.113705
  C      -3.562424     -3.048351      7.636388
  O      -4.458197     -2.454298      7.036218
  N      -2.424435     -3.508325      7.008897
  C      -2.101318     -3.367479      5.645392
  C      -0.750365     -3.227311      5.287658
  C      -0.389418     -3.116023      3.950884
  C      -1.376903     -3.128298      2.972898
  F      -0.947775     -3.017797      1.686024
  C      -2.739502     -3.269748      3.283034
  C      -3.882221     -3.368463      2.310362
  O      -4.982041     -3.732851      2.704966
  C      -3.732296     -2.921493      0.850987
  C      -4.067798     -1.449296      0.792080
  C      -5.389776     -1.046340      0.469369
  C      -5.687894      0.290259      0.502304
  N      -4.759149      1.200009      0.878908
  C      -3.485531      0.871854      1.302003
  C      -3.131579     -0.500131      1.158115
  C      -3.073490     -3.395811      4.645052
  C      -5.902804     -5.598474     12.524318
  C      -5.822769     -5.929423     11.048978
  O      -5.106669     -6.819394     10.594720
  N      -6.630361     -5.138479     10.255480
  C      -6.783928     -5.196330      8.859552
  C      -6.556065     -6.369770      8.115050
  C      -6.757401     -6.361889      6.738093
  C      -7.162030     -5.196327      6.099383
  F      -7.380124     -5.258424      4.762241
  C      -7.368038     -3.999658      6.802680
  C      -7.671175     -2.667102      6.206233
  O      -7.999141     -1.738111      6.944981
  C      -7.530856     -2.458021      4.706566
  C      -7.215697     -1.037451      4.320351
  C      -8.130697     -0.217746      3.647437
  C      -7.708787      1.055474      3.259597
  N      -6.487394      1.549411      3.488637
  C      -5.605118      0.773158      4.171958
  C      -5.949274     -0.530845      4.596277
  C      -7.187143     -4.039489      8.194534
  H      -9.658847      0.837623      5.973853
  H     -10.205065      0.114683      7.495824
  H     -10.840841      1.717173      6.995621
  H      -7.788089      0.039873      7.555843
  H      -5.644965     -0.611267      8.038997
  H      -3.377034     -0.030724      8.857363
  H      -4.790070      6.428368      9.260247
  H      -6.348947      5.568931      9.303964
  H      -7.322076      4.745393      7.254836
  H      -6.968248      3.681331      5.008731
  H      -3.069058      5.569203      7.413543
  H      -7.002346      3.352389      9.022082
  H      -2.662961     -3.157931      9.613894
  H      -4.412194     -2.765246      9.575336
  H      -3.852031     -4.429489      9.256190
  H      -1.694627     -3.887413      7.606838
  H       0.020281     -3.208763      6.060831
  H       0.654134     -3.019719      3.651025
  H      -2.726121     -3.109204      0.467783
  H      -4.463273     -3.496458      0.270344
  H      -6.148732     -1.773412      0.189600
  H      -6.663941      0.693247      0.236419
  H      -2.126745     -0.811982      1.430200
  H      -4.122208     -3.530887      4.897211
  H      -5.126145     -6.156965     13.055487
  H      -5.769902     -4.521550     12.704421
  H      -6.886739     -5.885688     12.924282
  H      -7.094341     -4.359008     10.714577
  H      -6.229362     -7.276061      8.618150
  H      -6.614156     -7.267642      6.148452
  H      -8.479717     -2.787744      4.249184
  H      -6.757101     -3.127430      4.306545
  H      -9.135879     -0.565714      3.408324
  H      -8.396137      1.716033      2.720235
  H      -5.228424     -1.155713      5.121760
  H      -7.341802     -3.108320      8.742552
  N      -4.559933      3.974504      2.222347
  N      -5.337317      4.130757      1.134730
  H      -6.337526      4.107191      1.367333
  H      -5.105098      4.969088      0.592964
  H      -4.999112      2.205943      0.861974
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147846497705
  N      -2.796310      4.480106      4.755447
  Mo     -3.730038      3.073832      3.486836
  N      -4.339458      1.302061      4.371309
  C      -3.422526      0.539810      5.214233
  C      -2.233492      1.405945      5.595972
  N      -1.713879      2.081989      4.386169
  C      -0.761362      3.182896      4.673000
  C      -1.467901      4.354727      5.336808
  C      -1.074849      1.120182      3.454641
  C      -1.316547      1.592212      2.032610
  N      -2.737524      1.843940      1.839409
  H      -0.867077      5.267571      5.187780
  H      -1.545631      4.193625      6.426031
  H      -0.350281      3.501256      3.705433
  H       0.077631      2.819288      5.292428
  H      -0.913394      0.863815      1.311452
  H      -0.779508      2.536101      1.847122
  H      -1.532323      0.133966      3.598917
  H       0.000765      1.027103      3.684371
  H      -3.926665      0.216047      6.138589
  H      -3.093510     -0.388130      4.708611
  H      -2.553454      2.179322      6.308613
  H      -1.446578      0.801576      6.082986
  C      -9.937045      1.031747      7.020949
  C      -8.816533      1.750055      7.743866
  O      -8.903576      2.928197      8.098575
  N      -7.701654      0.966669      7.939756
  C      -6.458754      1.332645      8.472073
  C      -5.425691      0.377654      8.441627
  C      -4.149458      0.706997      8.887399
  C      -3.891148      1.990413      9.355313
  F      -2.615209      2.298224      9.695554
  C      -4.895949      2.965077      9.408385
  C      -4.597469      4.379889      9.798749
  O      -3.802898      4.664524     10.679417
  C      -5.302910      5.485883      8.979610
  C      -5.208687      5.184138      7.507061
  C      -6.333375      4.725674      6.793924
  C      -6.154040      4.142167      5.549056
  N      -4.938005      4.074662      4.997927
  C      -3.863929      4.661302      5.588883
  C      -3.958269      5.199510      6.883575
  C      -6.184421      2.608072      8.982240
  C      -3.671100     -3.386337      9.124254
  C      -3.604684     -3.056117      7.650751
  O      -4.496198     -2.454615      7.051253
  N      -2.461719     -3.505917      7.024958
  C      -2.135948     -3.353923      5.663365
  C      -0.785944     -3.193197      5.310337
  C      -0.423188     -3.069013      3.975276
  C      -1.407995     -3.089784      2.994983
  F      -0.978397     -2.957517      1.710341
  C      -2.768969     -3.253730      3.299881
  C      -3.905423     -3.356126      2.320002
  O      -5.004604     -3.734329      2.703882
  C      -3.742218     -2.924293      0.856748
  C      -4.061727     -1.448568      0.783965
  C      -5.380127     -1.038716      0.455270
  C      -5.671825      0.298526      0.487918
  N      -4.740549      1.202934      0.868905
  C      -3.468335      0.871154      1.292704
  C      -3.119954     -0.503277      1.149152
  C      -3.104964     -3.391657      4.660549
  C      -5.883181     -5.581103     12.512335
  C      -5.792570     -5.886337     11.032461
  O      -5.024991     -6.723053     10.560979
  N      -6.657365     -5.142505     10.254229
  C      -6.805526     -5.196239      8.856967
  C      -6.567147     -6.367566      8.113167
  C      -6.762465     -6.360224      6.735444
  C      -7.170693     -5.195951      6.096178
  F      -7.382134     -5.258281      4.758150
  C      -7.385874     -4.000907      6.799210
  C      -7.684203     -2.667442      6.202778
  O      -8.023690     -1.742001      6.940376
  C      -7.533653     -2.455225      4.704313
  C      -7.211408     -1.034483      4.323317
  C      -8.126134     -0.206839      3.660018
  C      -7.699447      1.064968      3.273659
  N      -6.473249      1.550995      3.495631
  C      -5.590700      0.768078      4.170781
  C      -5.939982     -0.536029      4.594127
  C      -7.212534     -4.041438      8.192034
  H      -9.643421      0.829287      5.979452
  H     -10.160272      0.063418      7.490292
  H     -10.828770      1.665961      7.032116
  H      -7.758887      0.014543      7.562910
  H      -5.603698     -0.622866      8.041702
  H      -3.337397     -0.020295      8.851517
  H      -4.804217      6.425832      9.249455
  H      -6.355807      5.552985      9.294843
  H      -7.324792      4.727885      7.243790
  H      -6.964498      3.661534      5.000505
  H      -3.075716      5.571130      7.405192
  H      -6.991968      3.331089      9.024733
  H      -2.710213     -3.213609      9.628743
  H      -4.448853     -2.775406      9.593013
  H      -3.930356     -4.448411      9.251438
  H      -1.733239     -3.887753      7.622452
  H      -0.017999     -3.166908      6.086029
  H       0.619296     -2.953803      3.678420
  H      -2.736122     -3.125901      0.480399
  H      -4.477688     -3.495880      0.278495
  H      -6.142081     -1.762116      0.174458
  H      -6.644529      0.706380      0.219091
  H      -2.118331     -0.820309      1.427197
  H      -4.152229     -3.544218      4.909112
  H      -5.056320     -6.078213     13.028542
  H      -5.841160     -4.499242     12.705637
  H      -6.834664     -5.956765     12.917488
  H      -7.155784     -4.388951     10.720242
  H      -6.237658     -7.272999      8.616195
  H      -6.612220     -7.264628      6.145545
  H      -8.481049     -2.780369      4.240767
  H      -6.760263     -3.125986      4.306603
  H      -9.135903     -0.547718      3.427930
  H      -8.386654      1.731389      2.741476
  H      -5.220398     -1.166670      5.114535
  H      -7.372096     -3.111594      8.740685
  N      -4.554690      3.970692      2.217290
  N      -5.347387      4.121662      1.140328
  H      -6.344812      4.066049      1.379342
  H      -5.141526      4.971887      0.606621
  H      -4.986204      2.205553      0.836181
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147902432305
  N      -2.780487      4.454200      4.766868
  Mo     -3.722263      3.054811      3.495998
  N      -4.334121      1.283258      4.378905
  C      -3.418485      0.511564      5.214592
  C      -2.226915      1.374003      5.598562
  N      -1.704623      2.054358      4.392555
  C      -0.749945      3.151741      4.682560
  C      -1.452904      4.323179      5.348629
  C      -1.068019      1.095343      3.456593
  C      -1.314015      1.572784      2.037715
  N      -2.736095      1.823877      1.845299
  H      -0.848976      5.234306      5.202371
  H      -1.531897      4.159632      6.437364
  H      -0.337645      3.471792      3.716025
  H       0.088465      2.784708      5.300945
  H      -0.910969      0.847263      1.313447
  H      -0.777954      2.517799      1.855607
  H      -1.525260      0.108557      3.596493
  H       0.008208      1.000425      3.683077
  H      -3.922169      0.184891      6.138960
  H      -3.093747     -0.414256      4.703844
  H      -2.545226      2.145892      6.313576
  H      -1.442344      0.765083      6.084373
  C      -9.992847      1.111948      6.986969
  C      -8.865206      1.793463      7.734036
  O      -8.932005      2.966886      8.108824
  N      -7.767745      0.984696      7.926412
  C      -6.518977      1.319602      8.466193
  C      -5.507481      0.342103      8.434925
  C      -4.225562      0.640901      8.886442
  C      -3.939508      1.916215      9.361013
  F      -2.658017      2.192394      9.708735
  C      -4.922848      2.913025      9.415198
  C      -4.595619      4.320705      9.810627
  O      -3.794213      4.587375     10.690636
  C      -5.283128      5.443071      8.997736
  C      -5.190557      5.148898      7.523568
  C      -6.317550      4.699192      6.807797
  C      -6.140227      4.120658      5.560395
  N      -4.924103      4.052702      5.009792
  C      -3.848200      4.632277      5.603002
  C      -3.940019      5.163319      6.900314
  C      -6.217814      2.585824      8.984481
  C      -3.648145     -3.416377      9.120148
  C      -3.592420     -3.084233      7.647286
  O      -4.511142     -2.528615      7.042798
  N      -2.428099     -3.482005      7.024968
  C      -2.107026     -3.318423      5.663913
  C      -0.762404     -3.118563      5.309413
  C      -0.404594     -2.984543      3.973252
  C      -1.389885     -3.034350      2.994147
  F      -0.968429     -2.885291      1.708294
  C      -2.744748     -3.236752      3.302125
  C      -3.882639     -3.357014      2.328747
  O      -4.972531     -3.760364      2.713101
  C      -3.725660     -2.938634      0.862938
  C      -4.052803     -1.466109      0.784877
  C      -5.372589     -1.059890      0.456124
  C      -5.666013      0.278073      0.485289
  N      -4.736745      1.185017      0.868514
  C      -3.465398      0.852883      1.296042
  C      -3.113507     -0.519399      1.148615
  C      -3.074948     -3.383999      4.662207
  C      -5.773749     -5.477393     12.478493
  C      -5.703033     -5.760648     10.993729
  O      -4.881518     -6.524552     10.489406
  N      -6.656069     -5.094909     10.248473
  C      -6.823939     -5.158178      8.852458
  C      -6.583683     -6.335332      8.119391
  C      -6.789106     -6.343815      6.743314
  C      -7.210605     -5.188133      6.096194
  F      -7.427198     -5.265519      4.759866
  C      -7.431084     -3.987986      6.788997
  C      -7.730441     -2.659040      6.183125
  O      -8.070003     -1.729007      6.915377
  C      -7.560866     -2.447387      4.687093
  C      -7.228659     -1.026538      4.315112
  C      -8.134939     -0.184483      3.657782
  C      -7.695788      1.086466      3.283078
  N      -6.464822      1.558765      3.508444
  C      -5.589394      0.761885      4.177671
  C      -5.952589     -0.541358      4.591652
  C      -7.247086     -4.014091      8.181153
  H      -9.702385      0.953051      5.936830
  H     -10.220576      0.125490      7.414043
  H     -10.880375      1.751031      7.026175
  H      -7.842631      0.039091      7.536837
  H      -5.707167     -0.652126      8.030927
  H      -3.430989     -0.105420      8.849413
  H      -4.772428      6.374741      9.274100
  H      -6.335728      5.523198      9.311267
  H      -7.308856      4.703796      7.257742
  H      -6.951960      3.646338      5.008243
  H      -3.056050      5.529556      7.423287
  H      -7.010299      3.324927      9.030496
  H      -2.689841     -3.229131      9.624570
  H      -4.437295     -2.822697      9.592424
  H      -3.887117     -4.484133      9.243926
  H      -1.686625     -3.835451      7.623889
  H       0.005123     -3.071660      6.084627
  H       0.633832     -2.839511      3.675085
  H      -2.717995     -3.135627      0.486028
  H      -4.457379     -3.519798      0.289140
  H      -6.133008     -1.785352      0.176133
  H      -6.638790      0.684548      0.213785
  H      -2.110555     -0.835092      1.425316
  H      -4.118293     -3.563125      4.911758
  H      -4.876951     -5.878991     12.960105
  H      -5.851662     -4.399663     12.683349
  H      -6.659800     -5.965409     12.911752
  H      -7.191370     -4.375145     10.727103
  H      -6.242685     -7.233733      8.627863
  H      -6.635478     -7.252352      6.160528
  H      -8.502472     -2.771134      4.210579
  H      -6.783160     -3.117903      4.298446
  H      -9.147850     -0.513309      3.422776
  H      -8.376649      1.764461      2.757132
  H      -5.239453     -1.183293      5.107124
  H      -7.401954     -3.079050      8.722287
  N      -4.544910      3.958682      2.229889
  N      -5.372752      4.098039      1.176674
  H      -6.360646      4.026514      1.445994
  H      -5.196588      4.949995      0.635479
  H      -4.989251      2.178347      0.865934
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148129761136
  N      -2.794690      4.460027      4.764482
  Mo     -3.733231      3.059628      3.493636
  N      -4.333418      1.286271      4.375320
  C      -3.407786      0.516337      5.203037
  C      -2.219011      1.381206      5.586661
  N      -1.704873      2.066095      4.380287
  C      -0.755562      3.168755      4.669984
  C      -1.464368      4.334125      5.342591
  C      -1.066964      1.112406      3.439935
  C      -1.322710      1.591216      2.022168
  N      -2.747145      1.833029      1.840337
  H      -0.865751      5.249287      5.199404
  H      -1.540298      4.165149      6.430765
  H      -0.349044      3.493646      3.702508
  H       0.087385      2.805578      5.284384
  H      -0.919154      0.870375      1.293428
  H      -0.794489      2.540289      1.838257
  H      -1.518057      0.122457      3.581841
  H       0.010738      1.023052      3.661344
  H      -3.903533      0.182290      6.128521
  H      -3.079542     -0.404260      4.684985
  H      -2.537300      2.148514      6.306595
  H      -1.430080      0.773344      6.066353
  C      -9.956636      1.103685      7.017283
  C      -8.827314      1.785126      7.761554
  O      -8.895505      2.956873      8.140805
  N      -7.727541      0.978588      7.950175
  C      -6.478714      1.322050      8.484196
  C      -5.457362      0.355301      8.450671
  C      -4.177581      0.667521      8.901306
  C      -3.904542      1.946370      9.373803
  F      -2.626336      2.236622      9.723299
  C      -4.897376      2.932989      9.427195
  C      -4.587431      4.344906      9.819994
  O      -3.783483      4.623105     10.694046
  C      -5.286042      5.455885      9.001757
  C      -5.197795      5.154286      7.528402
  C      -6.325387      4.699096      6.817232
  C      -6.150439      4.119358      5.569731
  N      -4.936462      4.054544      5.013526
  C      -3.859888      4.637397      5.603300
  C      -3.949650      5.170480      6.900393
  C      -6.189360      2.591504      9.000717
  C      -3.654866     -3.371239      9.095531
  C      -3.598005     -3.053368      7.620148
  O      -4.518797     -2.510721      7.008086
  N      -2.426054     -3.440055      7.006384
  C      -2.100941     -3.297739      5.644842
  C      -0.751932     -3.121946      5.293976
  C      -0.384794     -3.014997      3.958151
  C      -1.365519     -3.067204      2.974507
  F      -0.936517     -2.949495      1.687762
  C      -2.724135     -3.244951      3.278434
  C      -3.858042     -3.360251      2.299402
  O      -4.956319     -3.741683      2.682109
  C      -3.691868     -2.933413      0.836873
  C      -4.033479     -1.464065      0.761157
  C      -5.356225     -1.070610      0.430631
  C      -5.666271      0.262376      0.472199
  N      -4.748984      1.177661      0.864074
  C      -3.472383      0.858887      1.289435
  C      -3.105590     -0.508587      1.133188
  C      -3.064226     -3.366506      4.638533
  C      -5.855133     -5.521605     12.501997
  C      -5.764418     -5.772686     11.013139
  O      -4.911465     -6.495430     10.500063
  N      -6.740077     -5.134668     10.273079
  C      -6.884135     -5.184164      8.872408
  C      -6.636369     -6.359469      8.139821
  C      -6.811487     -6.360758      6.759813
  C      -7.215359     -5.199847      6.110491
  F      -7.398406     -5.268074      4.768443
  C      -7.449101     -4.003349      6.803916
  C      -7.732752     -2.672192      6.195830
  O      -8.088597     -1.743287      6.921453
  C      -7.539857     -2.463205      4.702144
  C      -7.215396     -1.041303      4.328220
  C      -8.126895     -0.206863      3.668102
  C      -7.696350      1.065462      3.289406
  N      -6.467737      1.545579      3.510997
  C      -5.586493      0.755869      4.180037
  C      -5.941624     -0.548194      4.600622
  C      -7.290056     -4.035670      8.199444
  H      -9.677859      0.972091      5.960359
  H     -10.165196      0.105047      7.424847
  H     -10.851714      1.730216      7.081126
  H      -7.799916      0.033256      7.559293
  H      -5.649160     -0.641893      8.048287
  H      -3.375860     -0.070681      8.866584
  H      -4.781389      6.393228      9.269532
  H      -6.337660      5.529618      9.319972
  H      -7.315601      4.702209      7.269843
  H      -6.963660      3.643707      5.021066
  H      -3.065015      5.541116      7.419125
  H      -6.989855      3.321829      9.048688
  H      -2.697246     -3.182021      9.600896
  H      -4.444590     -2.773668      9.562127
  H      -3.894989     -4.438153      9.227683
  H      -1.685231     -3.783580      7.611550
  H       0.012446     -3.075644      6.072193
  H       0.657401     -2.891755      3.663470
  H      -2.678077     -3.118992      0.469120
  H      -4.412762     -3.519782      0.254932
  H      -6.107732     -1.802649      0.143794
  H      -6.643632      0.659032      0.203151
  H      -2.098444     -0.813722      1.405389
  H      -4.109857     -3.529727      4.884543
  H      -4.936568     -5.876462     12.979351
  H      -6.000640     -4.455221     12.727378
  H      -6.710048     -6.072397     12.922216
  H      -7.302644     -4.438751     10.755643
  H      -6.311280     -7.262611      8.650636
  H      -6.647697     -7.266099      6.175013
  H      -8.468757     -2.800367      4.210450
  H      -6.748572     -3.128045      4.330629
  H      -9.138173     -0.542370      3.435594
  H      -8.382430      1.738243      2.763652
  H      -5.223069     -1.186039      5.114816
  H      -7.448309     -3.102294      8.742058
  N      -4.565805      3.957831      2.229772
  N      -5.393066      4.089512      1.175277
  H      -6.380845      4.024011      1.448838
  H      -5.215558      4.938575      0.629558
  H      -5.014884      2.173977      0.864605
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148238890970
  N      -2.795283      4.481810      4.742436
  Mo     -3.734777      3.074684      3.481051
  N      -4.327461      1.304342      4.374086
  C      -3.401421      0.541340      5.205491
  C      -2.211200      1.410019      5.578640
  N      -1.701643      2.089389      4.367043
  C      -0.754143      3.195463      4.647538
  C      -1.463246      4.361447      5.317395
  C      -1.065450      1.132987      3.428302
  C      -1.327537      1.604618      2.009898
  N      -2.753533      1.841553      1.831192
  H      -0.867492      5.277585      5.168761
  H      -1.535572      4.196683      6.406466
  H      -0.352236      3.517365      3.677219
  H       0.092290      2.837323      5.260210
  H      -0.923952      0.881810      1.283301
  H      -0.802538      2.554433      1.820361
  H      -1.514650      0.143114      3.574825
  H       0.013290      1.045833      3.645835
  H      -3.896356      0.215357      6.134781
  H      -3.075400     -0.383107      4.693959
  H      -2.527920      2.181610      6.294587
  H      -1.420203      0.805866      6.060073
  C      -9.935884      1.064939      7.007258
  C      -8.814845      1.764218      7.747333
  O      -8.892994      2.940858      8.109418
  N      -7.707751      0.969207      7.943362
  C      -6.459606      1.323906      8.472391
  C      -5.435085      0.360138      8.440464
  C      -4.154242      0.679663      8.881650
  C      -3.883572      1.960890      9.348163
  F      -2.604378      2.256664      9.688194
  C      -4.879780      2.944162      9.404247
  C      -4.570914      4.357096      9.797323
  O      -3.768587      4.635286     10.672801
  C      -5.276073      5.469384      8.986091
  C      -5.192246      5.172957      7.512047
  C      -6.320898      4.714454      6.805022
  C      -6.148076      4.134187      5.557808
  N      -4.935264      4.070933      4.999561
  C      -3.858716      4.658079      5.584427
  C      -3.946192      5.194388      6.879881
  C      -6.172236      2.597673      8.981272
  C      -3.653515     -3.354321      9.130273
  C      -3.596878     -3.038086      7.654927
  O      -4.516828     -2.490302      7.045316
  N      -2.427642     -3.431215      7.038658
  C      -2.105615     -3.303765      5.674761
  C      -0.755579     -3.142242      5.320662
  C      -0.390125     -3.040556      3.984249
  C      -1.372564     -3.083049      3.002156
  F      -0.941522     -2.975747      1.715174
  C      -2.733125     -3.247043      3.308066
  C      -3.870335     -3.360398      2.331021
  O      -4.970357     -3.730999      2.719378
  C      -3.709061     -2.932965      0.867114
  C      -4.048952     -1.462934      0.789943
  C      -5.374649     -1.069764      0.469331
  C      -5.681626      0.264678      0.500186
  N      -4.758829      1.182081      0.873478
  C      -3.479650      0.864256      1.289032
  C      -3.116471     -0.505900      1.144676
  C      -3.071454     -3.365366      4.669377
  C      -5.894124     -5.615221     12.494461
  C      -5.797489     -5.840058     11.001813
  O      -4.940675     -6.552087     10.479640
  N      -6.766924     -5.185826     10.267934
  C      -6.897952     -5.212282      8.864378
  C      -6.665221     -6.384180      8.121996
  C      -6.832291     -6.369997      6.741102
  C      -7.214491     -5.196222      6.101624
  F      -7.395993     -5.248886      4.758767
  C      -7.431325     -4.002396      6.804848
  C      -7.700006     -2.663756      6.206204
  O      -8.045473     -1.735627      6.937827
  C      -7.518507     -2.453647      4.711110
  C      -7.200636     -1.031708      4.331786
  C      -8.115290     -0.202811      3.669218
  C      -7.687869      1.068550      3.282926
  N      -6.460997      1.553798      3.503606
  C      -5.578622      0.770692      4.179918
  C      -5.928863     -0.532870      4.603193
  C      -7.278378     -4.049699      8.200980
  H      -9.657379      0.937803      5.949548
  H     -10.128120      0.063103      7.414878
  H     -10.840152      1.677982      7.072549
  H      -7.774118      0.019276      7.561944
  H      -5.625366     -0.639142      8.042671
  H      -3.349176     -0.055037      8.844443
  H      -4.773598      6.407483      9.255694
  H      -6.326756      5.539189      9.308312
  H      -7.309165      4.713775      7.261858
  H      -6.961004      3.654437      5.012323
  H      -3.060954      5.567950      7.395566
  H      -6.975054      3.325473      9.028979
  H      -2.691135     -3.181091      9.632146
  H      -4.430605     -2.742134      9.599025
  H      -3.912121     -4.416835      9.265402
  H      -1.687487     -3.776730      7.643877
  H       0.010766     -3.099618      6.097296
  H       0.652854     -2.927853      3.688044
  H      -2.698568     -3.122770      0.495149
  H      -4.434243     -3.517425      0.288522
  H      -6.129678     -1.802775      0.194311
  H      -6.660519      0.661216      0.235871
  H      -2.108133     -0.810519      1.412699
  H      -4.118239     -3.519332      4.917299
  H      -4.971572     -5.965146     12.967860
  H      -6.056392     -4.555449     12.739020
  H      -6.741340     -6.186561     12.902659
  H      -7.332659     -4.498326     10.758779
  H      -6.362479     -7.298720      8.626598
  H      -6.682585     -7.272660      6.148403
  H      -8.448511     -2.795621      4.225012
  H      -6.726712     -3.116518      4.336039
  H      -9.125064     -0.543137      3.437089
  H      -8.374925      1.735591      2.751083
  H      -5.209735     -1.165385      5.122418
  H      -7.428932     -3.120326      8.752598
  N      -4.571857      3.969550      2.217228
  N      -5.414099      4.090106      1.172997
  H      -6.397083      4.006240      1.457481
  H      -5.256639      4.940937      0.624198
  H      -5.016113      2.179586      0.862974
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148264445151
  N      -2.789892      4.471528      4.750326
  Mo     -3.731378      3.071221      3.483098
  N      -4.331945      1.303311      4.372705
  C      -3.409909      0.534416      5.203439
  C      -2.217247      1.396994      5.583018
  N      -1.701434      2.076372      4.374060
  C      -0.751666      3.179041      4.658978
  C      -1.459874      4.345755      5.328890
  C      -1.066792      1.119512      3.435152
  C      -1.325343      1.594234      2.016694
  N      -2.750280      1.834313      1.837184
  H      -0.861292      5.260711      5.184145
  H      -1.535994      4.178739      6.417328
  H      -0.346118      3.501286      3.690269
  H       0.092005      2.817891      5.273669
  H      -0.922587      0.872282      1.288801
  H      -0.798445      2.543567      1.829639
  H      -1.519432      0.130595      3.580248
  H       0.011301      1.028868      3.654179
  H      -3.907675      0.205268      6.129609
  H      -3.084808     -0.388487      4.687684
  H      -2.532814      2.167951      6.300191
  H      -1.430467      0.788174      6.065161
  C      -9.941176      1.063656      7.013146
  C      -8.818005      1.765691      7.747199
  O      -8.892165      2.946018      8.097595
  N      -7.714941      0.968011      7.953980
  C      -6.465901      1.323061      8.480514
  C      -5.442044      0.358537      8.448775
  C      -4.160695      0.677436      8.888157
  C      -3.889371      1.959072      9.352764
  F      -2.610107      2.254938      9.691728
  C      -4.884530      2.943404      9.408035
  C      -4.573853      4.355607      9.800448
  O      -3.765804      4.632388     10.671166
  C      -5.275205      5.469367      8.988055
  C      -5.190129      5.171925      7.514162
  C      -6.319220      4.720466      6.803599
  C      -6.146428      4.141985      5.555472
  N      -4.932719      4.072384      4.999588
  C      -3.854323      4.652309      5.588889
  C      -3.942587      5.187001      6.885157
  C      -6.177507      2.597505      8.986524
  C      -3.676422     -3.366046      9.129750
  C      -3.612449     -3.045245      7.656013
  O      -4.531992     -2.501536      7.042546
  N      -2.440629     -3.435457      7.043189
  C      -2.114471     -3.307584      5.680391
  C      -0.763599     -3.143878      5.329798
  C      -0.394834     -3.039653      3.994580
  C      -1.374366     -3.083152      3.009626
  F      -0.939744     -2.973392      1.724228
  C      -2.735467     -3.249207      3.311656
  C      -3.870745     -3.362839      2.331979
  O      -4.970327     -3.737946      2.717515
  C      -3.706512     -2.937978      0.867025
  C      -4.047328     -1.468200      0.789400
  C      -5.373316     -1.074239      0.471214
  C      -5.680507      0.259620      0.506878
  N      -4.757340      1.176438      0.880624
  C      -3.477197      0.858518      1.292772
  C      -3.114413     -0.511708      1.145338
  C      -3.077395     -3.367404      4.672308
  C      -5.844092     -5.580788     12.471749
  C      -5.746741     -5.777204     10.975470
  O      -4.851156     -6.425953     10.435931
  N      -6.762728     -5.178377     10.257967
  C      -6.892995     -5.199579      8.853269
  C      -6.645780     -6.368360      8.111537
  C      -6.812779     -6.357355      6.730757
  C      -7.208224     -5.187545      6.091790
  F      -7.391820     -5.242728      4.749465
  C      -7.437451     -3.995725      6.794358
  C      -7.718301     -2.659968      6.195025
  O      -8.064675     -1.732414      6.926812
  C      -7.529478     -2.448188      4.701016
  C      -7.208470     -1.026699      4.323040
  C      -8.122459     -0.194782      3.663439
  C      -7.692587      1.075742      3.277355
  N      -6.464318      1.557831      3.497715
  C      -5.583678      0.772107      4.173238
  C      -5.935520     -0.531556      4.593525
  C      -7.285367     -4.041061      8.190930
  H      -9.670958      0.948871      5.951788
  H     -10.122426      0.056586      7.412392
  H     -10.849037      1.669866      7.091115
  H      -7.784435      0.015517      7.580535
  H      -5.633202     -0.640926      8.051898
  H      -3.355877     -0.058145      8.851156
  H      -4.768911      6.405353      9.257588
  H      -6.325815      5.543625      9.309247
  H      -7.308853      4.725098      7.257375
  H      -6.961031      3.668320      5.007270
  H      -3.056812      5.555258      7.403710
  H      -6.979531      3.326317      9.032863
  H      -2.709896     -3.223634      9.632716
  H      -4.436033     -2.734724      9.601882
  H      -3.966989     -4.421086      9.259587
  H      -1.701640     -3.779407      7.650660
  H       0.000640     -3.099432      6.108398
  H       0.648643     -2.923984      3.701440
  H      -2.694974     -3.125942      0.498435
  H      -4.429121     -3.524373      0.286997
  H      -6.128957     -1.806510      0.196286
  H      -6.660427      0.656384      0.247175
  H      -2.106433     -0.817187      1.414192
  H      -4.124989     -3.519680      4.917443
  H      -4.887609     -5.850994     12.929855
  H      -6.101188     -4.544580     12.734544
  H      -6.629246     -6.234519     12.880341
  H      -7.362723     -4.527562     10.757680
  H      -6.334961     -7.280203      8.616351
  H      -6.654427     -7.258425      6.138035
  H      -8.457562     -2.788825      4.210583
  H      -6.736612     -3.111501      4.329114
  H      -9.133119     -0.532884      3.431676
  H      -8.378372      1.744445      2.746049
  H      -5.217246     -1.166053      5.110919
  H      -7.447175     -3.113970      8.743035
  N      -4.562784      3.969260      2.216956
  N      -5.411727      4.082960      1.177571
  H      -6.392883      4.001146      1.470525
  H      -5.258152      4.931826      0.624724
  H      -5.015006      2.176220      0.863375
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148306116075
  N      -2.787465      4.472668      4.735170
  Mo     -3.729348      3.065983      3.475568
  N      -4.328276      1.302418      4.373610
  C      -3.404719      0.537187      5.206499
  C      -2.211756      1.401835      5.580570
  N      -1.698113      2.076339      4.367964
  C      -0.748445      3.180711      4.646906
  C      -1.456859      4.349298      5.313511
  C      -1.065389      1.115782      3.431816
  C      -1.324890      1.586736      2.012206
  N      -2.750310      1.824077      1.832829
  H      -0.858929      5.264238      5.165979
  H      -1.532397      4.185358      6.402451
  H      -0.344915      3.499470      3.676213
  H       0.096565      2.822515      5.261461
  H      -0.921264      0.863968      1.285548
  H      -0.799870      2.536626      1.822760
  H      -1.519541      0.128135      3.579921
  H       0.012651      1.024155      3.650581
  H      -3.900888      0.212110      6.134861
  H      -3.079534     -0.388048      4.694508
  H      -2.526106      2.175557      6.295251
  H      -1.424195      0.794760      6.063551
  C      -9.943468      1.081763      7.032762
  C      -8.814359      1.785454      7.755927
  O      -8.885405      2.967148      8.102186
  N      -7.713474      0.985665      7.966131
  C      -6.462062      1.341620      8.486027
  C      -5.439484      0.375877      8.453386
  C      -4.156539      0.694104      8.888398
  C      -3.882129      1.977217      9.347254
  F      -2.601146      2.273122      9.679980
  C      -4.875757      2.963243      9.401980
  C      -4.562376      4.376664      9.787464
  O      -3.753395      4.656269     10.656437
  C      -5.265905      5.487301      8.972846
  C      -5.184022      5.183938      7.499966
  C      -6.313854      4.728030      6.793676
  C      -6.142681      4.144280      5.547752
  N      -4.930150      4.073611      4.989582
  C      -3.850856      4.656558      5.574599
  C      -3.937675      5.197468      6.868402
  C      -6.170866      2.617195      8.987202
  C      -3.675952     -3.310538      9.126969
  C      -3.612888     -3.007341      7.649763
  O      -4.549575     -2.510351      7.022431
  N      -2.424996     -3.363516      7.048077
  C      -2.098715     -3.252732      5.684536
  C      -0.749214     -3.078439      5.332353
  C      -0.380786     -2.985763      3.996149
  C      -1.358961     -3.052976      3.010914
  F      -0.926448     -2.948540      1.724423
  C      -2.717526     -3.232803      3.314951
  C      -3.852272     -3.368557      2.337871
  O      -4.943977     -3.763652      2.725369
  C      -3.693345     -2.951466      0.870304
  C      -4.039138     -1.483487      0.789387
  C      -5.367000     -1.093646      0.473819
  C      -5.677412      0.239417      0.507372
  N      -4.756075      1.159090      0.878879
  C      -3.475265      0.845007      1.291216
  C      -3.108215     -0.524053      1.143126
  C      -3.059464     -3.336590      4.676410
  C      -5.864602     -5.694812     12.464090
  C      -5.779012     -5.872554     10.964728
  O      -4.912943     -6.551326     10.414191
  N      -6.775557     -5.228456     10.259325
  C      -6.915945     -5.235605      8.854589
  C      -6.705327     -6.407003      8.105867
  C      -6.880393     -6.385321      6.726418
  C      -7.249903     -5.202369      6.096088
  F      -7.448024     -5.248473      4.755461
  C      -7.443959     -4.008140      6.805651
  C      -7.708856     -2.664434      6.215581
  O      -8.031601     -1.735234      6.955722
  C      -7.524637     -2.447761      4.721778
  C      -7.205751     -1.026727      4.341568
  C      -8.120525     -0.197872      3.679137
  C      -7.691546      1.071280      3.287539
  N      -6.462807      1.553955      3.503195
  C      -5.580841      0.770690      4.179849
  C      -5.932494     -0.530183      4.607919
  C      -7.281747     -4.063732      8.201009
  H      -9.682792      0.969427      5.968699
  H     -10.120050      0.073912      7.431974
  H     -10.851453      1.686676      7.119437
  H      -7.784567      0.032393      7.595335
  H      -5.635456     -0.623994      8.060015
  H      -3.352822     -0.042750      8.851255
  H      -4.759325      6.424517      9.237487
  H      -6.315687      5.562561      9.296681
  H      -7.302386      4.732602      7.249645
  H      -6.958098      3.667602      5.003338
  H      -3.051313      5.568977      7.383628
  H      -6.971798      3.347299      9.032804
  H      -2.718943     -3.126395      9.634611
  H      -4.460195     -2.699129      9.585169
  H      -3.930721     -4.372938      9.270526
  H      -1.678335     -3.675916      7.663201
  H       0.014290     -3.015371      6.110435
  H       0.661488     -2.860532      3.702657
  H      -2.680798     -3.135939      0.502525
  H      -4.413140     -3.544118      0.293115
  H      -6.121368     -1.828213      0.201597
  H      -6.658860      0.633316      0.249076
  H      -2.098913     -0.826547      1.411209
  H      -4.105809     -3.495350      4.922673
  H      -4.912514     -5.993918     12.913408
  H      -6.096915     -4.657393     12.744081
  H      -6.662025     -6.337235     12.867055
  H      -7.356208     -4.569131     10.770417
  H      -6.417215     -7.329417      8.605172
  H      -6.750078     -7.287173      6.128144
  H      -8.453008     -2.790236      4.233324
  H      -6.732032     -3.110066      4.347324
  H      -9.131120     -0.537270      3.449384
  H      -8.378180      1.737664      2.754449
  H      -5.213677     -1.162908      5.126325
  H      -7.417815     -3.135799      8.758623
  N      -4.564671      3.957276      2.206918
  N      -5.416921      4.065201      1.169157
  H      -6.397113      3.988592      1.466653
  H      -5.263030      4.910001      0.610270
  H      -5.021461      2.159652      0.860608
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148352213458
  N      -2.791433      4.477311      4.732781
  Mo     -3.731803      3.069042      3.473833
  N      -4.326265      1.304433      4.372588
  C      -3.400180      0.540535      5.203756
  C      -2.208293      1.407263      5.576758
  N      -1.697359      2.084157      4.364671
  C      -0.749836      3.190308      4.643318
  C      -1.460096      4.357437      5.310031
  C      -1.063371      1.125615      3.427199
  C      -1.325364      1.596324      2.008204
  N      -2.751833      1.830327      1.830134
  H      -0.864384      5.273611      5.161499
  H      -1.534417      4.193954      6.399137
  H      -0.347355      3.510017      3.672506
  H       0.096262      2.833746      5.257353
  H      -0.920704      0.874540      1.281143
  H      -0.802736      2.547399      1.818438
  H      -1.515586      0.137075      3.574728
  H       0.015098      1.035652      3.644909
  H      -3.894392      0.214681      6.133092
  H      -3.074476     -0.383836      4.691213
  H      -2.523173      2.179624      6.292645
  H      -1.419052      0.800964      6.058173
  C      -9.936125      1.082826      7.032574
  C      -8.808505      1.781932      7.762535
  O      -8.878453      2.962957      8.111534
  N      -7.706483      0.982326      7.967359
  C      -6.454663      1.339155      8.485422
  C      -5.430566      0.374998      8.451206
  C      -4.147910      0.694686      8.886790
  C      -3.875000      1.978100      9.346371
  F      -2.594332      2.275314      9.679690
  C      -4.870211      2.962591      9.401778
  C      -4.559628      4.376880      9.786859
  O      -3.753667      4.658906     10.657876
  C      -5.268388      5.485156      8.973509
  C      -5.186980      5.182645      7.500405
  C      -6.316430      4.723037      6.795770
  C      -6.145143      4.139576      5.549758
  N      -4.933214      4.072842      4.989927
  C      -3.854897      4.658937      5.573282
  C      -3.941397      5.199936      6.867071
  C      -6.165129      2.614458      8.988124
  C      -3.690979     -3.318398      9.124385
  C      -3.624543     -3.014321      7.647420
  O      -4.552861     -2.498420      7.022610
  N      -2.439385     -3.380498      7.046210
  C      -2.108390     -3.264386      5.684120
  C      -0.756814     -3.095972      5.337368
  C      -0.382862     -3.004335      4.002612
  C      -1.357731     -3.065238      3.013718
  F      -0.919803     -2.963129      1.728688
  C      -2.718206     -3.238851      3.312250
  C      -3.848396     -3.373814      2.329744
  O      -4.943616     -3.763400      2.712539
  C      -3.683255     -2.947946      0.865688
  C      -4.032299     -1.480466      0.787793
  C      -5.360883     -1.094422      0.470484
  C      -5.675522      0.237788      0.504248
  N      -4.757306      1.160279      0.876984
  C      -3.475713      0.849437      1.290375
  C      -3.104529     -0.518292      1.141824
  C      -3.065643     -3.343399      4.672208
  C      -5.869757     -5.688907     12.468882
  C      -5.781445     -5.869016     10.969847
  O      -4.909488     -6.542184     10.421813
  N      -6.776966     -5.226324     10.261706
  C      -6.917576     -5.235277      8.857074
  C      -6.702354     -6.405573      8.107491
  C      -6.875249     -6.383023      6.727724
  C      -7.247089     -5.200498      6.097881
  F      -7.438230     -5.244241      4.756095
  C      -7.445455     -4.007722      6.808342
  C      -7.706089     -2.663300      6.218672
  O      -8.041746     -1.737168      6.956947
  C      -7.521528     -2.446674      4.725062
  C      -7.203840     -1.025259      4.345162
  C      -8.118320     -0.197444      3.680945
  C      -7.689979      1.072236      3.290044
  N      -6.461646      1.555752      3.506001
  C      -5.579337      0.772999      4.182811
  C      -5.931196     -0.527404      4.612838
  C      -7.286603     -4.064311      8.203894
  H      -9.673802      0.978259      5.968141
  H     -10.113243      0.072159      7.424374
  H     -10.844466      1.686856      7.122063
  H      -7.776123      0.030922      7.590965
  H      -5.626410     -0.625020      8.057739
  H      -3.343517     -0.041081      8.849968
  H      -4.765634      6.424514      9.237986
  H      -6.318179      5.555870      9.298485
  H      -7.304281      4.724103      7.253282
  H      -6.959904      3.660285      5.006559
  H      -3.055387      5.574035      7.381007
  H      -6.967384      3.343033      9.035326
  H      -2.730135     -3.152467      9.631319
  H      -4.463542     -2.693648      9.584648
  H      -3.965125     -4.376131      9.265525
  H      -1.696830     -3.702441      7.661363
  H       0.004292     -3.039643      6.118310
  H       0.661283     -2.885325      3.713113
  H      -2.668061     -3.129780      0.502104
  H      -4.399105     -3.539308      0.282578
  H      -6.112621     -1.831219      0.196652
  H      -6.657586      0.628920      0.244132
  H      -2.093530     -0.817079      1.406699
  H      -4.113216     -3.500309      4.914011
  H      -4.914586     -5.976697     12.919171
  H      -6.113896     -4.653721     12.747227
  H      -6.659890     -6.339893     12.872618
  H      -7.361219     -4.569554     10.772046
  H      -6.410054     -7.326845      8.606369
  H      -6.739485     -7.283488      6.128530
  H      -8.449997     -2.789634      4.236697
  H      -6.728669     -3.108539      4.350225
  H      -9.128703     -0.537387      3.450970
  H      -8.377140      1.738584      2.757545
  H      -5.212419     -1.159469      5.132571
  H      -7.423833     -3.136547      8.761426
  N      -4.568548      3.961167      2.206212
  N      -5.428554      4.063295      1.174535
  H      -6.405925      3.978171      1.477896
  H      -5.285266      4.908524      0.613402
  H      -5.023135      2.153529      0.873881
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148395637672
  N      -2.791947      4.480595      4.728134
  Mo     -3.732638      3.072151      3.470759
  N      -4.321416      1.307705      4.372069
  C      -3.392549      0.543793      5.199553
  C      -2.200053      1.411252      5.569611
  N      -1.693023      2.089982      4.357157
  C      -0.747570      3.198146      4.634127
  C      -1.459161      4.363256      5.302706
  C      -1.059254      1.133859      3.417281
  C      -1.326982      1.604793      1.999573
  N      -2.754923      1.834265      1.825822
  H      -0.866008      5.280991      5.153721
  H      -1.531071      4.198858      6.391860
  H      -0.347854      3.519214      3.662617
  H       0.100778      2.843540      5.246260
  H      -0.922014      0.884961      1.270808
  H      -0.808025      2.557716      1.809037
  H      -1.508499      0.144110      3.564955
  H       0.020127      1.046140      3.631634
  H      -3.883911      0.217123      6.130364
  H      -3.068445     -0.379814      4.685050
  H      -2.513623      2.182718      6.286972
  H      -1.409095      0.804966      6.048434
  C      -9.932034      1.084203      7.016519
  C      -8.806742      1.780779      7.752299
  O      -8.875103      2.963043      8.097665
  N      -7.706965      0.979182      7.961527
  C      -6.454823      1.334492      8.480197
  C      -5.432732      0.368084      8.447173
  C      -4.149532      0.685489      8.882600
  C      -3.873954      1.968509      9.341526
  F      -2.592568      2.262924      9.674562
  C      -4.867410      2.954753      9.397771
  C      -4.553833      4.367856      9.785591
  O      -3.745362      4.646424     10.655388
  C      -5.261173      5.479434      8.975602
  C      -5.182324      5.180017      7.501844
  C      -6.312792      4.719998      6.799291
  C      -6.143419      4.137744      5.552490
  N      -4.932742      4.073203      4.989952
  C      -3.853925      4.660197      5.571299
  C      -3.938123      5.199857      6.865687
  C      -6.162924      2.609353      8.983163
  C      -3.690484     -3.333849      9.134827
  C      -3.625719     -3.022637      7.659507
  O      -4.556655     -2.506822      7.038097
  N      -2.439502     -3.381847      7.055965
  C      -2.110062     -3.262185      5.693819
  C      -0.758737     -3.091329      5.347588
  C      -0.384317     -2.999264      4.013134
  C      -1.358533     -3.061203      3.023746
  F      -0.919134     -2.960738      1.738978
  C      -2.719144     -3.236278      3.321434
  C      -3.848054     -3.375754      2.337609
  O      -4.941951     -3.769856      2.719208
  C      -3.682986     -2.947472      0.874053
  C      -4.033345     -1.480345      0.795756
  C      -5.363643     -1.096601      0.482257
  C      -5.679831      0.235460      0.513571
  N      -4.761333      1.159920      0.880618
  C      -3.477956      0.851366      1.289508
  C      -3.105366     -0.516218      1.143192
  C      -3.067020     -3.342709      4.681322
  C      -5.871914     -5.688649     12.465683
  C      -5.779456     -5.851472     10.965007
  O      -4.889676     -6.495712     10.410656
  N      -6.791660     -5.229555     10.262361
  C      -6.929945     -5.235359      8.856938
  C      -6.713834     -6.405413      8.107410
  C      -6.882099     -6.382112      6.727145
  C      -7.251052     -5.198445      6.097395
  F      -7.435205     -5.239906      4.754587
  C      -7.450498     -4.006149      6.808022
  C      -7.704667     -2.660742      6.218357
  O      -8.041239     -1.734591      6.956118
  C      -7.516059     -2.444258      4.725380
  C      -7.198949     -1.022579      4.345852
  C      -8.113756     -0.194655      3.682223
  C      -7.685687      1.075334      3.291867
  N      -6.457369      1.559027      3.507718
  C      -5.574843      0.776410      4.184629
  C      -5.926489     -0.524216      4.614290
  C      -7.295667     -4.063619      8.204130
  H      -9.671626      0.997858      5.949900
  H     -10.101797      0.066616      7.393140
  H     -10.843928      1.681293      7.116489
  H      -7.777134      0.027796      7.584518
  H      -5.631334     -0.631722      8.054580
  H      -3.346904     -0.051868      8.846696
  H      -4.756623      6.417387      9.241874
  H      -6.310473      5.551114      9.301862
  H      -7.299480      4.718521      7.259352
  H      -6.958799      3.657695      5.010875
  H      -3.051407      5.574517      7.378017
  H      -6.963738      3.339491      9.029935
  H      -2.725140     -3.188383      9.639511
  H      -4.450660     -2.698937      9.602180
  H      -3.983132     -4.387504      9.269599
  H      -1.695493     -3.703403      7.669609
  H       0.002175     -3.035202      6.128732
  H       0.659979     -2.879836      3.724261
  H      -2.667414     -3.128870      0.511043
  H      -4.398200     -3.538801      0.290217
  H      -6.115345     -1.835006      0.212447
  H      -6.663104      0.625000      0.255384
  H      -2.092869     -0.812847      1.404265
  H      -4.114292     -3.503119      4.922751
  H      -4.900743     -5.927557     12.910528
  H      -6.173094     -4.671902     12.755547
  H      -6.622367     -6.387627     12.865084
  H      -7.391910     -4.590391     10.776403
  H      -6.423394     -7.327202      8.606618
  H      -6.744360     -7.281827      6.127277
  H      -8.442929     -2.788418      4.234639
  H      -6.721590     -3.105792      4.353014
  H      -9.124121     -0.534704      3.452394
  H      -8.373073      1.741706      2.759657
  H      -5.207824     -1.156445      5.134227
  H      -7.431785     -3.135831      8.761790
  N      -4.576056      3.963990      2.206877
  N      -5.447152      4.059273      1.183184
  H      -6.420502      3.960424      1.494850
  H      -5.318684      4.907169      0.622555
  H      -5.028529      2.155820      0.871627
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148440464925
  N      -2.788248      4.475813      4.727649
  Mo     -3.730429      3.069465      3.469309
  N      -4.324612      1.308611      4.372460
  C      -3.398269      0.542409      5.200779
  C      -2.203569      1.406027      5.572585
  N      -1.693136      2.082562      4.360414
  C      -0.746056      3.188912      4.637977
  C      -1.456765      4.355772      5.304639
  C      -1.060724      1.124448      3.421721
  C      -1.326119      1.595342      2.003288
  N      -2.753482      1.826774      1.828791
  H      -0.861777      5.272469      5.156401
  H      -1.530996      4.191910      6.393726
  H      -0.344146      3.508443      3.666849
  H       0.100615      2.833352      5.251870
  H      -0.921872      0.874928      1.274727
  H      -0.805870      2.547626      1.812960
  H      -1.512663      0.135660      3.569805
  H       0.018203      1.034302      3.637190
  H      -3.891348      0.215842      6.130521
  H      -3.075584     -0.381530      4.685429
  H      -2.515527      2.178406      6.289690
  H      -1.415247      0.797072      6.052232
  C      -9.926598      1.074018      7.026851
  C      -8.800897      1.778730      7.754144
  O      -8.871967      2.963067      8.091667
  N      -7.700433      0.980307      7.970537
  C      -6.448721      1.341633      8.485929
  C      -5.423776      0.377972      8.454256
  C      -4.140946      0.700497      8.886269
  C      -3.869002      1.985512      9.341676
  F      -2.588193      2.284868      9.671911
  C      -4.865265      2.968879      9.396938
  C      -4.554326      4.382926      9.782155
  O      -3.744255      4.663672     10.649828
  C      -5.260258      5.492739      8.968653
  C      -5.180388      5.189172      7.495736
  C      -6.311308      4.732375      6.792066
  C      -6.142153      4.147847      5.546206
  N      -4.930993      4.077449      4.985274
  C      -3.850887      4.660840      5.568032
  C      -3.935133      5.202522      6.861677
  C      -6.160170      2.618840      8.984407
  C      -3.698952     -3.322800      9.135861
  C      -3.631643     -3.010111      7.660917
  O      -4.566611     -2.506006      7.036324
  N      -2.440768     -3.358987      7.060675
  C      -2.109989     -3.244119      5.698389
  C      -0.758833     -3.069499      5.352863
  C      -0.383200     -2.982407      4.018494
  C      -1.355645     -3.054120      3.027965
  F      -0.914509     -2.960153      1.743433
  C      -2.715835     -3.232791      3.324878
  C      -3.842904     -3.384111      2.340332
  O      -4.932532     -3.789929      2.721773
  C      -3.680899     -2.955117      0.876370
  C      -4.032863     -1.488311      0.799826
  C      -5.364287     -1.105268      0.490451
  C      -5.681346      0.226334      0.523937
  N      -4.762375      1.151265      0.888653
  C      -3.477528      0.843628      1.293707
  C      -3.104689     -0.523865      1.146148
  C      -3.065246     -3.332413      4.684980
  C      -5.862252     -5.715094     12.450381
  C      -5.772306     -5.862361     10.947966
  O      -4.881348     -6.498458     10.386111
  N      -6.788967     -5.239737     10.253201
  C      -6.933093     -5.241008      8.848113
  C      -6.724183     -6.410229      8.095488
  C      -6.897577     -6.383904      6.715986
  C      -7.263944     -5.197234      6.090253
  F      -7.453746     -5.234706      4.748180
  C      -7.455946     -4.005675      6.803928
  C      -7.707651     -2.658367      6.217560
  O      -8.031957     -1.730846      6.958975
  C      -7.521620     -2.440843      4.724577
  C      -7.202767     -1.019882      4.344191
  C      -8.117719     -0.191528      3.681344
  C      -7.688971      1.077808      3.289623
  N      -6.460185      1.560744      3.504820
  C      -5.578298      0.778113      4.182451
  C      -5.930103     -0.522384      4.611781
  C      -7.295851     -4.066216      8.199429
  H      -9.676055      0.997860      5.957050
  H     -10.082525      0.052441      7.398367
  H     -10.843469      1.661327      7.139043
  H      -7.768686      0.026555      7.599587
  H      -5.620602     -0.623621      8.065159
  H      -3.335712     -0.034406      8.851450
  H      -4.753888      6.430259      9.232881
  H      -6.309592      5.567288      9.293975
  H      -7.298975      4.735722      7.250012
  H      -6.958793      3.670481      5.004244
  H      -3.047876      5.574377      7.375088
  H      -6.962848      3.347080      9.029569
  H      -2.732854     -3.187741      9.641501
  H      -4.453421     -2.681588      9.604056
  H      -4.003083     -4.373528      9.268317
  H      -1.695127     -3.671864      7.676732
  H       0.001025     -3.005621      6.134438
  H       0.660956     -2.859827      3.730528
  H      -2.665522     -3.134376      0.512527
  H      -4.395786     -3.547247      0.292888
  H      -6.116343     -1.843933      0.222545
  H      -6.665952      0.615107      0.269923
  H      -2.091659     -0.820143      1.405877
  H      -4.112174     -3.494747      4.926087
  H      -4.880145     -5.920878     12.887984
  H      -6.201987     -4.714425     12.752566
  H      -6.581484     -6.447993     12.846446
  H      -7.394046     -4.610708     10.773757
  H      -6.435623     -7.334033      8.592289
  H      -6.765805     -7.282787      6.113612
  H      -8.450209     -2.782622      4.235569
  H      -6.729484     -3.104686      4.350895
  H      -9.128320     -0.531185      3.451834
  H      -8.376108      1.744067      2.756996
  H      -5.211786     -1.154527      5.131956
  H      -7.426849     -3.139119      8.759304
  N      -4.570950      3.961773      2.203096
  N      -5.447611      4.049550      1.183596
  H      -6.419294      3.950701      1.501434
  H      -5.323479      4.894634      0.617889
  H      -5.029753      2.147807      0.877491
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148494393670
  N      -2.786997      4.475761      4.721477
  Mo     -3.730316      3.068796      3.465960
  N      -4.319875      1.310467      4.374303
  C      -3.390284      0.543735      5.198618
  C      -2.194141      1.407075      5.566627
  N      -1.687666      2.083973      4.353077
  C      -0.742246      3.192210      4.627785
  C      -1.454014      4.357807      5.295640
  C      -1.056916      1.127419      3.412083
  C      -1.327835      1.598812      1.994824
  N      -2.756595      1.825328      1.825241
  H      -0.861350      5.275847      5.146368
  H      -1.525773      4.193667      6.384858
  H      -0.343188      3.512131      3.655605
  H       0.106668      2.839080      5.240025
  H      -0.923409      0.880707      1.264096
  H      -0.811804      2.553255      1.803899
  H      -1.507131      0.138222      3.560712
  H       0.022808      1.038387      3.624021
  H      -3.880068      0.216044      6.129649
  H      -3.069324     -0.379664      4.680978
  H      -2.503676      2.179174      6.285085
  H      -1.404613      0.797458      6.043413
  C      -9.924431      1.083552      7.035195
  C      -8.796050      1.784480      7.761916
  O      -8.864245      2.968988      8.099537
  N      -7.697641      0.983228      7.977458
  C      -6.443099      1.342552      8.487421
  C      -5.419868      0.377144      8.449480
  C      -4.134349      0.697244      8.874713
  C      -3.857960      1.981608      9.330131
  F      -2.574633      2.279233      9.652183
  C      -4.852781      2.966022      9.392557
  C      -4.538260      4.379043      9.778375
  O      -3.727061      4.657314     10.645834
  C      -5.246842      5.490613      8.969627
  C      -5.171479      5.190184      7.495775
  C      -6.304383      4.733810      6.795317
  C      -6.138724      4.149063      5.548969
  N      -4.929399      4.078169      4.984271
  C      -3.847693      4.661671      5.564054
  C      -3.928198      5.203746      6.857757
  C      -6.150366      2.618341      8.986449
  C      -3.711034     -3.325764      9.123728
  C      -3.640603     -3.009920      7.649647
  O      -4.585985     -2.534742      7.017902
  N      -2.437830     -3.328373      7.056732
  C      -2.105241     -3.216212      5.694857
  C      -0.755902     -3.023675      5.351386
  C      -0.378606     -2.938475      4.017383
  C      -1.347635     -3.029817      3.025043
  F      -0.905343     -2.936595      1.740894
  C      -2.705729     -3.224986      3.320295
  C      -3.828195     -3.396538      2.333708
  O      -4.908554     -3.828811      2.711917
  C      -3.670745     -2.960773      0.871051
  C      -4.027766     -1.494781      0.800053
  C      -5.362333     -1.116529      0.498110
  C      -5.684348      0.213739      0.534377
  N      -4.767256      1.141697      0.896052
  C      -3.479273      0.838772      1.294302
  C      -3.101489     -0.527137      1.142937
  C      -3.056959     -3.322940      4.679898
  C      -5.908850     -5.736059     12.463162
  C      -5.801244     -5.863876     10.960218
  O      -4.896695     -6.483817     10.401739
  N      -6.817150     -5.246714     10.260711
  C      -6.950351     -5.246435      8.854142
  C      -6.736595     -6.415587      8.103044
  C      -6.899519     -6.389401      6.722388
  C      -7.259492     -5.201888      6.094223
  F      -7.441021     -5.239398      4.751121
  C      -7.455557     -4.010180      6.806539
  C      -7.703504     -2.662366      6.219368
  O      -8.027252     -1.734667      6.960731
  C      -7.509805     -2.443811      4.727654
  C      -7.194467     -1.021784      4.348905
  C      -8.111371     -0.195134      3.686504
  C      -7.685807      1.075765      3.296452
  N      -6.457609      1.560782      3.510761
  C      -5.573701      0.779116      4.186818
  C      -5.923196     -0.521584      4.616881
  C      -7.305689     -4.070830      8.203322
  H      -9.690149      1.042822      5.959657
  H     -10.061864      0.049968      7.379180
  H     -10.846870      1.655726      7.177199
  H      -7.767395      0.030668      7.603921
  H      -5.621778     -0.623722      8.061020
  H      -3.330263     -0.038800      8.834487
  H      -4.739753      6.427549      9.234531
  H      -6.295219      5.563949      9.298300
  H      -7.290688      4.736068      7.256113
  H      -6.957173      3.671165      5.010218
  H      -3.039387      5.575050      7.368859
  H      -6.951477      3.348008      9.036284
  H      -2.745797     -3.199056      9.632575
  H      -4.463052     -2.681986      9.592779
  H      -4.023168     -4.374853      9.250695
  H      -1.687832     -3.621594      7.677073
  H       0.001312     -2.943958      6.134092
  H       0.664338     -2.802195      3.731192
  H      -2.654869     -3.134747      0.506092
  H      -4.383867     -3.553316      0.285872
  H      -6.112756     -1.857775      0.232803
  H      -6.671678      0.598843      0.285442
  H      -2.085743     -0.819512      1.396544
  H      -4.102150     -3.498298      4.920029
  H      -4.915421     -5.868717     12.904081
  H      -6.330369     -4.770701     12.775868
  H      -6.566184     -6.531246     12.846647
  H      -7.440275     -4.635017     10.780350
  H      -6.453138     -7.339580      8.602764
  H      -6.764584     -7.288236      6.120681
  H      -8.434349     -2.788931      4.233449
  H      -6.713578     -3.105826      4.359176
  H      -9.121161     -0.536750      3.456598
  H      -8.374695      1.740916      2.764716
  H      -5.203815     -1.152557      5.136742
  H      -7.440043     -3.143641      8.762067
  N      -4.578767      3.960431      2.203284
  N      -5.474040      4.034007      1.198693
  H      -6.438759      3.920248      1.532536
  H      -5.371127      4.879179      0.629125
  H      -5.041835      2.137771      0.886061
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148541010889
  N      -2.785880      4.474460      4.714994
  Mo     -3.729231      3.067319      3.460358
  N      -4.317795      1.312078      4.372712
  C      -3.385529      0.542743      5.191727
  C      -2.189029      1.405222      5.560560
  N      -1.683224      2.083646      4.348065
  C      -0.739509      3.193037      4.622976
  C      -1.453105      4.357893      5.289911
  C      -1.051771      1.128398      3.406332
  C      -1.327102      1.598994      1.989588
  N      -2.757167      1.820246      1.823168
  H      -0.861529      5.276674      5.140941
  H      -1.525426      4.193824      6.379116
  H      -0.340158      3.513078      3.650929
  H       0.109613      2.841496      5.235898
  H      -0.921836      0.882581      1.257643
  H      -0.815228      2.555451      1.797827
  H      -1.499680      0.137965      3.555897
  H       0.028518      1.041572      3.616278
  H      -3.872726      0.211330      6.122881
  H      -3.065044     -0.378150      4.669491
  H      -2.497817      2.176098      6.280647
  H      -1.399709      0.793983      6.035717
  C      -9.925114      1.089455      7.039499
  C      -8.796004      1.789493      7.765922
  O      -8.862464      2.975285      8.099341
  N      -7.698660      0.987676      7.984381
  C      -6.442735      1.349309      8.489775
  C      -5.419044      0.384232      8.452316
  C      -4.133043      0.705978      8.874508
  C      -3.856670      1.991464      9.326594
  F      -2.573085      2.289917      9.646719
  C      -4.851789      2.975421      9.388558
  C      -4.536752      4.388719      9.772642
  O      -3.721642      4.667372     10.636296
  C      -5.243221      5.499756      8.961728
  C      -5.168653      5.195009      7.488731
  C      -6.302338      4.738409      6.789655
  C      -6.137962      4.152363      5.543602
  N      -4.929305      4.080374      4.977645
  C      -3.846868      4.662892      5.556787
  C      -3.925657      5.205690      6.850228
  C      -6.149817      2.626421      8.985049
  C      -3.703346     -3.308058      9.136526
  C      -3.637085     -2.998592      7.660860
  O      -4.589502     -2.539725      7.027705
  N      -2.427999     -3.297738      7.070531
  C      -2.094688     -3.190424      5.708316
  C      -0.745943     -2.991128      5.366374
  C      -0.365667     -2.915398      4.032539
  C      -1.331486     -3.022974      3.038608
  F      -0.886891     -2.941927      1.754390
  C      -2.688894     -3.223257      3.332674
  C      -3.807597     -3.410857      2.344735
  O      -4.881756     -3.858941      2.721703
  C      -3.653421     -2.971500      0.883074
  C      -4.017614     -1.507718      0.811594
  C      -5.355228     -1.136711      0.514261
  C      -5.683786      0.192024      0.549720
  N      -4.769828      1.125175      0.906331
  C      -3.478334      0.829075      1.299031
  C      -3.094686     -0.535118      1.148626
  C      -3.043302     -3.311264      4.691909
  C      -5.887836     -5.779035     12.435957
  C      -5.800749     -5.896465     10.930994
  O      -4.914262     -6.529672     10.358277
  N      -6.813628     -5.258089     10.247307
  C      -6.969174     -5.255831      8.842883
  C      -6.786350     -6.427916      8.088315
  C      -6.966717     -6.397636      6.710013
  C      -7.313037     -5.203104      6.087393
  F      -7.511527     -5.236000      4.746582
  C      -7.479234     -4.008885      6.803061
  C      -7.707722     -2.655471      6.220434
  O      -8.012418     -1.724478      6.965759
  C      -7.517899     -2.435346      4.728569
  C      -7.198331     -1.013767      4.351551
  C      -8.115295     -0.183087      3.694143
  C      -7.687744      1.087429      3.305509
  N      -6.457471      1.568668      3.516551
  C      -5.573241      0.783428      4.188150
  C      -5.924814     -0.517455      4.616676
  C      -7.312674     -4.073613      8.197796
  H      -9.706251      1.082111      5.959951
  H     -10.043426      0.045434      7.357423
  H     -10.853407      1.644831      7.208492
  H      -7.768448      0.034588      7.612723
  H      -5.622516     -0.617613      8.067536
  H      -3.328694     -0.029644      8.835133
  H      -4.733917      6.436111      9.224488
  H      -6.291448      5.576113      9.290115
  H      -7.288584      4.742334      7.250614
  H      -6.957396      3.674929      5.006008
  H      -3.036198      5.576564      7.360470
  H      -6.951152      3.355866      9.034986
  H      -2.734262     -3.196112      9.641316
  H      -4.443763     -2.652384      9.607979
  H      -4.032596     -4.351659      9.266344
  H      -1.674414     -3.576511      7.693124
  H       0.008883     -2.899900      6.150095
  H       0.677239     -2.775579      3.747903
  H      -2.636122     -3.139997      0.518815
  H      -4.362859     -3.567596      0.296991
  H      -6.103095     -1.882184      0.253493
  H      -6.674162      0.571696      0.304512
  H      -2.076017     -0.821932      1.397048
  H      -4.087728     -3.491198      4.931265
  H      -4.880276     -5.856163     12.858394
  H      -6.361387     -4.844033     12.764697
  H      -6.486247     -6.617159     12.824645
  H      -7.426016     -4.645401     10.778252
  H      -6.511658     -7.356668      8.584264
  H      -6.855048     -7.297948      6.105739
  H      -8.445284     -2.775844      4.236452
  H      -6.725796     -3.100822      4.357575
  H      -9.126746     -0.521433      3.466899
  H      -8.376950      1.755725      2.778107
  H      -5.205667     -1.151417      5.133470
  H      -7.421218     -3.144196      8.758386
  N      -4.582157      3.956471      2.197679
  N      -5.493017      4.013361      1.205533
  H      -6.451221      3.891260      1.555007
  H      -5.407358      4.855415      0.628673
  H      -5.049585      2.120116      0.894464
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148588347217
  N      -2.786687      4.473393      4.716436
  Mo     -3.730082      3.067516      3.461714
  N      -4.312715      1.310944      4.374703
  C      -3.377138      0.540619      5.188616
  C      -2.180930      1.403967      5.556146
  N      -1.678921      2.085336      4.343939
  C      -0.737534      3.196565      4.618710
  C      -1.452632      4.358680      5.288687
  C      -1.047633      1.133355      3.398930
  C      -1.328763      1.605324      1.983875
  N      -2.759940      1.823331      1.821533
  H      -0.863324      5.278955      5.140012
  H      -1.522631      4.192834      6.377781
  H      -0.340575      3.519075      3.646497
  H       0.113642      2.846525      5.229703
  H      -0.923713      0.891148      1.249609
  H      -0.819947      2.563410      1.792209
  H      -1.492149      0.141423      3.548263
  H       0.033619      1.049183      3.605148
  H      -3.861583      0.206210      6.120258
  H      -3.056966     -0.378277      4.663020
  H      -2.489264      2.173161      6.278207
  H      -1.389788      0.792878      6.028632
  C      -9.919642      1.091892      7.031788
  C      -8.790824      1.786795      7.763563
  O      -8.859122      2.969468      8.107593
  N      -7.692324      0.984521      7.974877
  C      -6.436560      1.343342      8.482878
  C      -5.412983      0.378240      8.442181
  C      -4.127162      0.698500      8.866431
  C      -3.850429      1.982375      9.323129
  F      -2.566828      2.279288      9.644657
  C      -4.845516      2.966028      9.388317
  C      -4.530879      4.378516      9.776690
  O      -3.717864      4.655066     10.642918
  C      -5.238020      5.491148      8.968532
  C      -5.165259      5.189211      7.494888
  C      -6.299867      4.732764      6.797154
  C      -6.137189      4.147644      5.550408
  N      -4.929456      4.076991      4.982390
  C      -3.846814      4.660145      5.560163
  C      -3.923311      5.201408      6.854268
  C      -6.143471      2.618417      8.983380
  C      -3.706684     -3.319075      9.126114
  C      -3.640294     -3.001046      7.652239
  O      -4.594509     -2.543108      7.021133
  N      -2.429251     -3.291973      7.061297
  C      -2.096265     -3.182931      5.698956
  C      -0.748276     -2.977368      5.358084
  C      -0.367108     -2.900756      4.024472
  C      -1.331590     -3.013888      3.029954
  F      -0.886517     -2.933122      1.745850
  C      -2.688262     -3.220710      3.323011
  C      -3.804663     -3.414157      2.333495
  O      -4.876515     -3.868899      2.708971
  C      -3.652931     -2.968070      0.873810
  C      -4.017757     -1.504333      0.806762
  C      -5.356520     -1.134768      0.512567
  C      -5.686962      0.193464      0.551375
  N      -4.773793      1.127094      0.908602
  C      -3.480867      0.832088      1.297709
  C      -3.095629     -0.531263      1.143969
  C      -3.043712     -3.309206      4.681850
  C      -5.930324     -5.759617     12.458949
  C      -5.828925     -5.882671     10.955495
  O      -4.934609     -6.515951     10.394896
  N      -6.834316     -5.247510     10.258151
  C      -6.976212     -5.250502      8.852456
  C      -6.777918     -6.422218      8.101130
  C      -6.945241     -6.394553      6.721045
  C      -7.294122     -5.203461      6.093438
  F      -7.476351     -5.238121      4.750354
  C      -7.475592     -4.009738      6.805998
  C      -7.705180     -2.658771      6.218839
  O      -8.019037     -1.727194      6.959708
  C      -7.507455     -2.441404      4.727434
  C      -7.189900     -1.018989      4.351460
  C      -8.108310     -0.188411      3.695769
  C      -7.682862      1.083463      3.309548
  N      -6.453240      1.566383      3.521175
  C      -5.567529      0.781135      4.190936
  C      -5.917050     -0.521238      4.617059
  C      -7.321714     -4.071495      8.202158
  H      -9.714450      1.120710      5.949997
  H     -10.019827      0.037316      7.319460
  H     -10.853214      1.629458      7.227798
  H      -7.762005      0.033464      7.597803
  H      -5.616036     -0.622364      8.053841
  H      -3.322600     -0.036631      8.825230
  H      -4.729149      6.427365      9.232648
  H      -6.286044      5.566047      9.298018
  H      -7.285376      4.735588      7.259717
  H      -6.957141      3.669783      5.013989
  H      -3.033106      5.572057      7.363364
  H      -6.944777      3.347659      9.036375
  H      -2.735463     -3.224371      9.630166
  H      -4.438154     -2.658050      9.604175
  H      -4.049473     -4.359282      9.248293
  H      -1.674954     -3.570405      7.683192
  H       0.005234     -2.881753      6.142551
  H       0.675366     -2.756270      3.740548
  H      -2.636156     -3.135681      0.507286
  H      -4.363524     -3.561840      0.286814
  H      -6.103591     -1.880874      0.251199
  H      -6.678245      0.572213      0.308296
  H      -2.076007     -0.817188      1.389473
  H      -4.087438     -3.494137      4.920570
  H      -4.921896     -5.773608     12.886831
  H      -6.462127     -4.854614     12.781722
  H      -6.475553     -6.632771     12.848710
  H      -7.455584     -4.636378     10.780503
  H      -6.500666     -7.348099      8.600876
  H      -6.820768     -7.294765      6.119071
  H      -8.430659     -2.785419      4.230004
  H      -6.711118     -3.105550      4.363000
  H      -9.119442     -0.527569      3.468403
  H      -8.373394      1.751745      2.783830
  H      -5.196863     -1.155137      5.132724
  H      -7.441063     -3.141937      8.760347
  N      -4.588514      3.959378      2.203667
  N      -5.514793      4.006220      1.225568
  H      -6.465567      3.864239      1.587228
  H      -5.451266      4.850950      0.649843
  H      -5.055752      2.119396      0.905934
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148625984790
  N      -2.788726      4.475139      4.720708
  Mo     -3.731509      3.072245      3.464751
  N      -4.308157      1.313731      4.376872
  C      -3.368099      0.541304      5.183297
  C      -2.172538      1.405307      5.550150
  N      -1.674744      2.090153      4.338247
  C      -0.735944      3.203719      4.613608
  C      -1.452878      4.361933      5.289165
  C      -1.043396      1.142599      3.388975
  C      -1.333274      1.616170      1.975919
  N      -2.765684      1.830128      1.820481
  H      -0.866283      5.284208      5.142113
  H      -1.519634      4.192164      6.377865
  H      -0.342287      3.530126      3.641325
  H       0.117831      2.854892      5.221722
  H      -0.929402      0.904752      1.238280
  H      -0.828399      2.576255      1.783734
  H      -1.481885      0.148432      3.539276
  H       0.039304      1.063472      3.589504
  H      -3.848634      0.202197      6.115320
  H      -3.047764     -0.374327      4.652516
  H      -2.480523      2.172434      6.274536
  H      -1.379399      0.794490      6.019730
  C      -9.923895      1.107927      7.014874
  C      -8.794752      1.791460      7.756779
  O      -8.859634      2.971656      8.109736
  N      -7.697926      0.984594      7.960295
  C      -6.441485      1.334448      8.473429
  C      -5.421970      0.365539      8.428513
  C      -4.134957      0.678859      8.854701
  C      -3.852737      1.959412      9.317091
  F      -2.567777      2.249544      9.639247
  C      -4.843946      2.946430      9.387429
  C      -4.524521      4.356558      9.782485
  O      -3.713510      4.626350     10.652564
  C      -5.230697      5.475221      8.981599
  C      -5.161138      5.182394      7.506014
  C      -6.297538      4.729929      6.808466
  C      -6.137711      4.148558      5.559589
  N      -4.931040      4.078623      4.989204
  C      -3.847644      4.660260      5.566709
  C      -3.920671      5.197247      6.862648
  C      -6.143259      2.605719      8.980996
  C      -3.708948     -3.349594      9.117723
  C      -3.641711     -3.023785      7.645438
  O      -4.595160     -2.561177      7.016880
  N      -2.430495     -3.311788      7.053234
  C      -2.097888     -3.197468      5.690999
  C      -0.750599     -2.986569      5.351717
  C      -0.368383     -2.905424      4.018527
  C      -1.332265     -3.018146      3.023581
  F      -0.888045     -2.934599      1.739410
  C      -2.688721     -3.228737      3.315308
  C      -3.803680     -3.418514      2.323415
  O      -4.876116     -3.873624      2.696881
  C      -3.653354     -2.962506      0.866762
  C      -4.019556     -1.498991      0.803953
  C      -5.359223     -1.131770      0.511378
  C      -5.692902      0.195456      0.555489
  N      -4.781822      1.130147      0.914341
  C      -3.486527      0.837989      1.298389
  C      -3.099060     -0.524543      1.141930
  C      -3.045162     -3.323295      4.673321
  C      -5.970707     -5.714017     12.487624
  C      -5.859090     -5.866273     10.987878
  O      -4.968562     -6.523766     10.449457
  N      -6.842086     -5.221970     10.267135
  C      -6.968478     -5.236815      8.860923
  C      -6.743146     -6.406649      8.113901
  C      -6.895770     -6.383063      6.731771
  C      -7.255715     -5.199369      6.097234
  F      -7.417755     -5.237528      4.751566
  C      -7.464230     -4.007631      6.805676
  C      -7.702591     -2.661532      6.212481
  O      -8.036419     -1.731300      6.946350
  C      -7.495178     -2.446625      4.721419
  C      -7.180595     -1.022352      4.349321
  C      -8.102578     -0.190104      3.700715
  C      -7.680395      1.083852      3.318615
  N      -6.450944      1.568311      3.529192
  C      -5.562044      0.781868      4.193381
  C      -5.907672     -0.523920      4.613117
  C      -7.326109     -4.064792      8.203181
  H      -9.735282      1.184366      5.932576
  H     -10.004070      0.041273      7.261175
  H     -10.862501      1.623462      7.244028
  H      -7.771110      0.035410      7.578934
  H      -5.627118     -0.632520      8.034857
  H      -3.332995     -0.058677      8.809764
  H      -4.720843      6.409501      9.250483
  H      -6.278310      5.548709      9.312842
  H      -7.282169      4.731874      7.272960
  H      -6.958861      3.672438      5.023486
  H      -3.029063      5.565222      7.371204
  H      -6.941678      3.337664      9.038644
  H      -2.735361     -3.275253      9.620510
  H      -4.429463     -2.681721      9.602841
  H      -4.067834     -4.385151      9.232885
  H      -1.676711     -3.595636      7.673317
  H       0.001567     -2.890438      6.137389
  H       0.673856     -2.757657      3.735424
  H      -2.636819     -3.128481      0.498292
  H      -4.364421     -3.553958      0.277955
  H      -6.104570     -1.878939      0.248016
  H      -6.685362      0.572467      0.314568
  H      -2.078388     -0.808965      1.384590
  H      -4.088676     -3.511335      4.911256
  H      -4.964043     -5.637107     12.914468
  H      -6.574199     -4.849656     12.794060
  H      -6.437366     -6.623024     12.896449
  H      -7.461847     -4.596071     10.773573
  H      -6.455449     -7.326621      8.618063
  H      -6.749566     -7.282556      6.133528
  H      -8.412155     -2.795497      4.216209
  H      -6.692311     -3.107513      4.365413
  H      -9.114179     -0.529458      3.475547
  H      -8.373611      1.753185      2.797750
  H      -5.184381     -1.159555      5.122535
  H      -7.465429     -3.135954      8.758151
  N      -4.598495      3.964549      2.212507
  N      -5.535847      4.004915      1.243684
  H      -6.480861      3.850155      1.615133
  H      -5.487319      4.851838      0.669617
  H      -5.072572      2.126396      0.909354
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148668056380
  N      -2.790031      4.475106      4.727876
  Mo     -3.732749      3.074312      3.468887
  N      -4.310317      1.312510      4.375839
  C      -3.370489      0.539281      5.182072
  C      -2.176007      1.403875      5.551365
  N      -1.677075      2.090536      4.340583
  C      -0.737995      3.203237      4.618360
  C      -1.454456      4.360337      5.296275
  C      -1.045050      1.144224      3.390365
  C      -1.335202      1.618328      1.977600
  N      -2.767283      1.833743      1.822235
  H      -0.867116      5.282401      5.150811
  H      -1.521277      4.188692      6.384649
  H      -0.344271      3.531485      3.646715
  H       0.115610      2.852777      5.225740
  H      -0.932166      0.906503      1.239878
  H      -0.829202      2.577910      1.785585
  H      -1.482014      0.149459      3.540444
  H       0.037812      1.066572      3.590423
  H      -3.851578      0.198367      6.112998
  H      -3.048422     -0.375279      4.650405
  H      -2.485694      2.170075      6.276058
  H      -1.382851      0.793701      6.021651
  C      -9.930282      1.110299      7.008448
  C      -8.800371      1.789570      7.753134
  O      -8.862971      2.968593      8.110275
  N      -7.703695      0.981213      7.951572
  C      -6.448130      1.326666      8.469355
  C      -5.430114      0.356336      8.425101
  C      -4.143524      0.666896      8.855066
  C      -3.860674      1.945936      9.321092
  F      -2.576393      2.233522      9.648173
  C      -4.850491      2.934546      9.390515
  C      -4.530577      4.343771      9.788434
  O      -3.718944      4.611829     10.658425
  C      -5.235947      5.464202      8.989049
  C      -5.165012      5.174770      7.512811
  C      -6.300831      4.724681      6.812508
  C      -6.139891      4.146514      5.562415
  N      -4.932265      4.077339      4.993666
  C      -3.849476      4.657472      5.573712
  C      -3.923809      5.191198      6.871000
  C      -6.149114      2.596595      8.979965
  C      -3.694259     -3.362704      9.114953
  C      -3.627262     -3.035479      7.643007
  O      -4.576308     -2.561166      7.016520
  N      -2.421015     -3.336833      7.047620
  C      -2.090106     -3.217366      5.685526
  C      -0.742758     -3.010855      5.343832
  C      -0.363796     -2.923479      4.010049
  C      -1.331137     -3.025128      3.017311
  F      -0.890689     -2.934054      1.732429
  C      -2.687880     -3.231133      3.311492
  C      -3.807594     -3.406424      2.322686
  O      -4.884619     -3.849157      2.698586
  C      -3.656520     -2.956814      0.864163
  C      -4.022672     -1.493172      0.798799
  C      -5.361214     -1.124390      0.503220
  C      -5.693823      0.203009      0.548957
  N      -4.782895      1.136705      0.910903
  C      -3.488610      0.843211      1.297449
  C      -3.102242     -0.519568      1.140119
  C      -3.040673     -3.332500      4.670014
  C      -5.967773     -5.670729     12.496472
  C      -5.859867     -5.846694     10.999095
  O      -4.978139     -6.522770     10.469575
  N      -6.838073     -5.203257     10.270129
  C      -6.960430     -5.224651      8.864219
  C      -6.727393     -6.395671      8.121235
  C      -6.879899     -6.377238      6.738843
  C      -7.246164     -5.198231      6.099671
  F      -7.411599     -5.243785      4.754635
  C      -7.461650     -4.004970      6.804126
  C      -7.708373     -2.662187      6.207002
  O      -8.052548     -1.732943      6.937497
  C      -7.497483     -2.447826      4.715906
  C      -7.183004     -1.023131      4.345119
  C      -8.105328     -0.189230      3.699335
  C      -7.683055      1.085157      3.318838
  N      -6.453275      1.568912      3.529099
  C      -5.564072      0.780908      4.191074
  C      -5.909395     -0.525865      4.607803
  C      -7.325491     -4.057306      8.201783
  H      -9.736143      1.178453      5.926590
  H     -10.017865      0.045537      7.260710
  H     -10.866607      1.632835      7.230620
  H      -7.779189      0.032297      7.570124
  H      -5.633896     -0.640869      8.028520
  H      -3.342506     -0.071872      8.810081
  H      -4.726366      6.397995      9.259998
  H      -6.283792      5.537300      9.319713
  H      -7.285989      4.726874      7.275879
  H      -6.960342      3.672291      5.023560
  H      -3.032681      5.557889      7.381291
  H      -6.946827      3.329353      9.037281
  H      -2.721901     -3.276493      9.618420
  H      -4.422785     -2.702970      9.598847
  H      -4.039910     -4.402557      9.231099
  H      -1.669234     -3.631499      7.665053
  H       0.011747     -2.923122      6.128247
  H       0.678240     -2.778716      3.724718
  H      -2.640591     -3.123782      0.494725
  H      -4.368131     -3.550248      0.277964
  H      -6.106702     -1.870543      0.237593
  H      -6.685722      0.581088      0.307428
  H      -2.082774     -0.805444      1.385839
  H      -4.084645     -3.516079      4.909499
  H      -4.959295     -5.615230     12.922353
  H      -6.544806     -4.783471     12.788859
  H      -6.461216     -6.558571     12.919628
  H      -7.444791     -4.558050     10.768161
  H      -6.435500     -7.312827      8.627643
  H      -6.729655     -7.278620      6.144446
  H      -8.412810     -2.797422      4.208335
  H      -6.692604     -3.106585      4.361251
  H      -9.117329     -0.527783      3.474798
  H      -8.376217      1.755421      2.799121
  H      -5.185074     -1.162670      5.114003
  H      -7.472685     -3.128105      8.754314
  N      -4.594885      3.968426      2.215052
  N      -5.527375      4.013542      1.242262
  H      -6.474761      3.865923      1.610544
  H      -5.472139      4.860717      0.669100
  H      -5.069148      2.129616      0.909823
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147918809305
  N      -2.775514      4.448304      4.738891
  Mo     -3.724081      3.059526      3.468264
  N      -4.305888      1.289563      4.359516
  C      -3.368671      0.508625      5.161904
  C      -2.172857      1.369477      5.539019
  N      -1.670151      2.065532      4.334665
  C      -0.728632      3.172236      4.621947
  C      -1.441498      4.325362      5.307752
  C      -1.039726      1.125261      3.377313
  C      -1.329708      1.607314      1.968171
  N      -2.761661      1.826419      1.812908
  H      -0.850622      5.246148      5.168758
  H      -1.509861      4.146960      6.394882
  H      -0.333693      3.507170      3.653094
  H       0.123937      2.814568      5.226556
  H      -0.928361      0.897758      1.227378
  H      -0.821196      2.566614      1.781139
  H      -1.477548      0.129443      3.520306
  H       0.043227      1.045504      3.576075
  H      -3.851970      0.161007      6.089059
  H      -3.046804     -0.402466      4.623793
  H      -2.483353      2.130602      6.268814
  H      -1.381256      0.755347      6.006727
  C      -9.926131      1.035510      7.072925
  C      -8.786143      1.719412      7.797628
  O      -8.857049      2.889659      8.181321
  N      -7.677182      0.921113      7.964283
  C      -6.419872      1.272008      8.472495
  C      -5.394285      0.310007      8.415591
  C      -4.107728      0.628073      8.841374
  C      -3.833183      1.905893      9.316344
  F      -2.550695      2.201009      9.644110
  C      -4.830096      2.887123      9.394676
  C      -4.519867      4.295992      9.799685
  O      -3.701446      4.565973     10.662729
  C      -5.229299      5.415297      9.002034
  C      -5.155159      5.129707      7.524987
  C      -6.290218      4.685963      6.818984
  C      -6.127875      4.116854      5.565158
  N      -4.918646      4.049416      4.999141
  C      -3.835899      4.623021      5.585363
  C      -3.912098      5.147366      6.886591
  C      -6.127637      2.541505      8.987907
  C      -3.748465     -3.212864      9.116965
  C      -3.667698     -2.906650      7.641477
  O      -4.610422     -2.442932      6.997004
  N      -2.457963     -3.223712      7.061746
  C      -2.116274     -3.126470      5.700967
  C      -0.767565     -2.918468      5.363993
  C      -0.381946     -2.846991      4.031177
  C      -1.342840     -2.968326      3.034298
  F      -0.895110     -2.885135      1.751424
  C      -2.699694     -3.181669      3.323389
  C      -3.815116     -3.373762      2.333568
  O      -4.895859     -3.807602      2.710631
  C      -3.655270     -2.959008      0.866103
  C      -4.020643     -1.495989      0.782953
  C      -5.358451     -1.125432      0.485104
  C      -5.688396      0.202735      0.528544
  N      -4.776354      1.135654      0.891888
  C      -3.484072      0.839580      1.282630
  C      -3.099500     -0.523359      1.124352
  C      -3.058861     -3.263281      4.681743
  C      -5.959862     -5.609229     12.484391
  C      -5.854629     -5.795907     10.988093
  O      -4.974414     -6.475380     10.460673
  N      -6.850174     -5.177960     10.259654
  C      -6.971361     -5.207531      8.853848
  C      -6.742459     -6.385958      8.121435
  C      -6.901610     -6.380872      6.739569
  C      -7.269410     -5.207608      6.090739
  F      -7.452937     -5.270583      4.748912
  C      -7.478992     -4.006418      6.784681
  C      -7.732986     -2.668714      6.178220
  O      -8.071457     -1.734233      6.905229
  C      -7.507490     -2.456934      4.688758
  C      -7.187359     -1.033648      4.317620
  C      -8.104166     -0.195081      3.670306
  C      -7.676424      1.079149      3.294518
  N      -6.445740      1.558100      3.509107
  C      -5.561212      0.764387      4.170860
  C      -5.912518     -0.541450      4.583930
  C      -7.338181     -4.046395      8.182292
  H      -9.754790      1.108905      5.987322
  H      -9.999921     -0.031092      7.321696
  H     -10.861407      1.549565      7.317526
  H      -7.751864     -0.025655      7.577779
  H      -5.591129     -0.687338      8.015263
  H      -3.301015     -0.104664      8.788853
  H      -4.722832      6.350231      9.274976
  H      -6.277348      5.485480      9.332861
  H      -7.276387      4.689234      7.280052
  H      -6.947687      3.648955      5.019846
  H      -3.021450      5.509530      7.400863
  H      -6.931722      3.266672      9.054337
  H      -2.785544     -3.089967      9.630994
  H      -4.500568     -2.564273      9.578918
  H      -4.065521     -4.259888      9.248605
  H      -1.712253     -3.509450      7.690507
  H      -0.018153     -2.815274      6.151483
  H       0.660539     -2.698216      3.749635
  H      -2.638718     -3.131706      0.501986
  H      -4.365283     -3.562482      0.288347
  H      -6.105588     -1.870715      0.222132
  H      -6.680157      0.582314      0.288406
  H      -2.082406     -0.811654      1.377241
  H      -4.103202     -3.448477      4.916815
  H      -4.950267     -5.575480     12.909264
  H      -6.511266     -4.702575     12.768227
  H      -6.479662     -6.477559     12.916131
  H      -7.444539     -4.516235     10.750851
  H      -6.452449     -7.300234      8.633861
  H      -6.758919     -7.289237      6.154042
  H      -8.420294     -2.804263      4.175083
  H      -6.701254     -3.115889      4.338903
  H      -9.116428     -0.529640      3.441798
  H      -8.365163      1.752759      2.773301
  H      -5.191563     -1.180521      5.091532
  H      -7.486262     -3.113351      8.728192
  N      -4.568064      3.974074      2.215055
  N      -5.514744      4.015786      1.259916
  H      -6.453991      3.849704      1.640036
  H      -5.482473      4.868905      0.694284
  H      -5.032305      2.135811      0.924150
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148169891810
  N      -2.779906      4.456834      4.726503
  Mo     -3.726510      3.059408      3.465137
  N      -4.306520      1.295680      4.369036
  C      -3.369952      0.520155      5.176744
  C      -2.174132      1.383323      5.548192
  N      -1.671529      2.071938      4.339826
  C      -0.731505      3.181618      4.620444
  C      -1.446235      4.338779      5.297543
  C      -1.039955      1.126376      3.388544
  C      -1.327936      1.601187      1.976595
  N      -2.759923      1.818576      1.818132
  H      -0.856248      5.259263      5.152946
  H      -1.515597      4.167731      6.385814
  H      -0.335915      3.510401      3.649759
  H       0.120956      2.829224      5.228353
  H      -0.924712      0.888578      1.239783
  H      -0.819949      2.560005      1.785868
  H      -1.478468      0.131417      3.535813
  H       0.042738      1.047161      3.589252
  H      -3.854098      0.179081      6.106117
  H      -3.048775     -0.394773      4.644991
  H      -2.484715      2.149020      6.273084
  H      -1.382508      0.772041      6.019730
  C      -9.983521      1.114760      7.121837
  C      -8.835383      1.798532      7.833569
  O      -8.897738      2.972845      8.206407
  N      -7.733850      0.992056      8.010406
  C      -6.472492      1.337680      8.512600
  C      -5.457045      0.364165      8.469597
  C      -4.167074      0.674907      8.890669
  C      -3.878212      1.956904      9.345630
  F      -2.592031      2.243419      9.666683
  C      -4.864730      2.949452      9.409449
  C      -4.539930      4.361416      9.791203
  O      -3.724142      4.637762     10.654737
  C      -5.240285      5.473255      8.975801
  C      -5.162872      5.166733      7.503116
  C      -6.296881      4.714818      6.800786
  C      -6.132747      4.131296      5.553667
  N      -4.923235      4.059047      4.988966
  C      -3.841139      4.638612      5.570712
  C      -3.918558      5.175095      6.866810
  C      -6.166294      2.611370      9.009061
  C      -3.585394     -3.359518      9.104092
  C      -3.537384     -3.018258      7.634833
  O      -4.496184     -2.544232      7.022268
  N      -2.338554     -3.314870      7.022198
  C      -2.027466     -3.190752      5.656078
  C      -0.686964     -2.971189      5.294754
  C      -0.329681     -2.875072      3.955723
  C      -1.310507     -2.984121      2.977090
  F      -0.889069     -2.878599      1.686901
  C      -2.660238     -3.208465      3.290355
  C      -3.792934     -3.394347      2.318708
  O      -4.866231     -3.833122      2.710609
  C      -3.656882     -2.965155      0.852935
  C      -4.021391     -1.501204      0.785104
  C      -5.360592     -1.128823      0.494932
  C      -5.688645      0.199895      0.539454
  N      -4.773821      1.130802      0.900189
  C      -3.481724      0.832103      1.287845
  C      -3.098234     -0.530723      1.126128
  C      -2.990920     -3.314193      4.654304
  C      -6.055630     -5.638779     12.499943
  C      -5.918190     -5.809283     11.004323
  O      -5.016603     -6.469373     10.488286
  N      -6.906408     -5.196888     10.261880
  C      -7.002663     -5.219953      8.853794
  C      -6.751039     -6.392552      8.119459
  C      -6.884194     -6.381224      6.734889
  C      -7.250649     -5.207468      6.085961
  F      -7.402281     -5.261405      4.739760
  C      -7.482980     -4.012300      6.782160
  C      -7.736284     -2.674424      6.176430
  O      -8.086444     -1.742853      6.901548
  C      -7.497957     -2.460866      4.689617
  C      -7.181493     -1.035987      4.321066
  C      -8.098217     -0.200922      3.668906
  C      -7.672637      1.074077      3.293179
  N      -6.444179      1.556927      3.512028
  C      -5.560271      0.767179      4.179334
  C      -5.909728     -0.539012      4.593567
  C      -7.365471     -4.057796      8.181811
  H      -9.822391      1.187917      6.034683
  H     -10.057120      0.048490      7.371731
  H     -10.915579      1.630926      7.374542
  H      -7.817592      0.041308      7.635269
  H      -5.665388     -0.636827      8.084515
  H      -3.368089     -0.066730      8.849773
  H      -4.730127      6.409432      9.237594
  H      -6.289071      5.552944      9.302121
  H      -7.283819      4.723482      7.260150
  H      -6.952209      3.658017      5.012486
  H      -3.028465      5.542683      7.378238
  H      -6.962330      3.346235      9.064418
  H      -2.610096     -3.256624      9.598717
  H      -4.321725     -2.717298      9.599370
  H      -3.908028     -4.407114      9.216606
  H      -1.577826     -3.609739      7.628448
  H       0.078477     -2.878457      6.068014
  H       0.706160     -2.717150      3.655195
  H      -2.646147     -3.136821      0.472440
  H      -4.376677     -3.562138      0.280686
  H      -6.109019     -1.872783      0.231636
  H      -6.679979      0.581380      0.300522
  H      -2.079938     -0.820101      1.373226
  H      -4.028803     -3.510620      4.907783
  H      -5.055419     -5.568206     12.942317
  H      -6.649708     -4.759552     12.783082
  H      -6.544696     -6.533053     12.914633
  H      -7.521387     -4.549967     10.747391
  H      -6.461783     -7.306734      8.632769
  H      -6.721168     -7.284507      6.146787
  H      -8.404780     -2.812220      4.168026
  H      -6.686122     -3.117320      4.347074
  H      -9.108582     -0.538753      3.436635
  H      -8.361390      1.745056      2.768578
  H      -5.188956     -1.176108      5.104392
  H      -7.529598     -3.128437      8.729280
  N      -4.573268      3.967503      2.208362
  N      -5.529411      3.998905      1.261682
  H      -6.465160      3.835694      1.651306
  H      -5.502255      4.844826      0.685117
  H      -5.069177      2.111382      0.946170
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.139466406636
  N      -2.837319      4.478564      4.827157
  Mo     -3.764245      3.089272      3.545952
  N      -4.373088      1.332130      4.436961
  C      -3.458623      0.550945      5.263895
  C      -2.262303      1.402219      5.654442
  N      -1.734959      2.083851      4.453306
  C      -0.791423      3.188995      4.750842
  C      -1.512344      4.350919      5.419558
  C      -1.095471      1.131820      3.513665
  C      -1.351102      1.614640      2.095642
  N      -2.776952      1.846868      1.916837
  H      -0.916118      5.269562      5.288992
  H      -1.600332      4.175323      6.505857
  H      -0.377365      3.516282      3.787290
  H       0.047952      2.830181      5.373057
  H      -0.942659      0.901019      1.362632
  H      -0.830725      2.569025      1.916474
  H      -1.548579      0.142174      3.653163
  H      -0.017977      1.039875      3.735511
  H      -3.961887      0.219566      6.186610
  H      -3.138980     -0.370663      4.743218
  H      -2.576784      2.171982      6.373164
  H      -1.484329      0.783764      6.138947
  C      -9.710816      1.077452      6.449398
  C      -8.676538      1.744729      7.331396
  O      -8.811504      2.899223      7.744167
  N      -7.570749      0.961518      7.577045
  C      -6.374310      1.315215      8.217217
  C      -5.320889      0.383503      8.191498
  C      -4.081648      0.706795      8.734298
  C      -3.879746      1.962978      9.293460
  F      -2.631550      2.273343      9.723461
  C      -4.907556      2.912360      9.350261
  C      -4.659103      4.308553      9.834763
  O      -3.889028      4.559873     10.746587
  C      -5.358763      5.441818      9.050485
  C      -5.259624      5.179866      7.571623
  C      -6.384484      4.739595      6.848693
  C      -6.203893      4.169689      5.597932
  N      -4.986560      4.095405      5.052033
  C      -3.910283      4.666592      5.654341
  C      -4.006846      5.196098      6.952254
  C      -6.161137      2.559140      8.826533
  C      -3.579111     -3.669612      9.090157
  C      -3.520158     -3.276310      7.633662
  O      -4.451766     -2.719518      7.050658
  N      -2.341817     -3.604820      6.998955
  C      -2.039108     -3.434307      5.635857
  C      -0.693396     -3.276835      5.264494
  C      -0.347950     -3.147327      3.925081
  C      -1.346047     -3.158362      2.957492
  F      -0.935612     -3.037023      1.665136
  C      -2.702920     -3.310546      3.282786
  C      -3.857506     -3.404800      2.322867
  O      -4.942030     -3.805515      2.722271
  C      -3.728120     -2.920431      0.872725
  C      -4.069631     -1.449573      0.843710
  C      -5.406241     -1.058056      0.568555
  C      -5.723595      0.271457      0.644208
  N      -4.796235      1.186237      1.009417
  C      -3.502739      0.870171      1.375737
  C      -3.133399     -0.494689      1.195430
  C      -3.021753     -3.455353      4.644957
  C      -5.689440     -5.480287     12.512746
  C      -5.672186     -5.682179     11.014639
  O      -4.819500     -6.361769     10.444111
  N      -6.690810     -5.046885     10.335714
  C      -6.898233     -5.089445      8.940285
  C      -6.704633     -6.270299      8.201482
  C      -6.929767     -6.270408      6.829001
  C      -7.330575     -5.099845      6.194907
  F      -7.553723     -5.157236      4.858569
  C      -7.512104     -3.898717      6.893945
  C      -7.779149     -2.563971      6.288148
  O      -8.087275     -1.620315      7.015871
  C      -7.611935     -2.374875      4.789042
  C      -7.276601     -0.961878      4.396520
  C      -8.188963     -0.113467      3.755087
  C      -7.744939      1.150794      3.365258
  N      -6.506448      1.614771      3.571867
  C      -5.629429      0.813752      4.234275
  C      -5.992632     -0.488525      4.647778
  C      -7.301632     -3.931494      8.283145
  H      -9.425448      1.219269      5.395218
  H      -9.782571     -0.002981      6.629246
  H     -10.681309      1.556401      6.616569
  H      -7.575641      0.038660      7.130780
  H      -5.458581     -0.589938      7.716609
  H      -3.252892     -0.000602      8.702321
  H      -4.864120      6.373928      9.353263
  H      -6.413975      5.495752      9.360289
  H      -7.377250      4.739409      7.296104
  H      -7.016934      3.701813      5.042539
  H      -3.123138      5.552463      7.482471
  H      -6.984754      3.264059      8.861215
  H      -2.596376     -3.649294      9.580690
  H      -4.269749     -3.001740      9.616715
  H      -3.970821     -4.697077      9.163642
  H      -1.591868     -3.965275      7.583076
  H       0.086195     -3.262661      6.028797
  H       0.691875     -3.041657      3.615491
  H      -2.723684     -3.100858      0.479073
  H      -4.464328     -3.484572      0.288075
  H      -6.163499     -1.789935      0.296163
  H      -6.714355      0.665225      0.423979
  H      -2.115306     -0.796651      1.426303
  H      -4.065944     -3.600835      4.907062
  H      -4.657117     -5.419577     12.876549
  H      -6.249033     -4.589397     12.826001
  H      -6.155604     -6.361918     12.977889
  H      -7.264958     -4.392580     10.859903
  H      -6.381168     -7.179101      8.704429
  H      -6.805373     -7.178085      6.238251
  H      -8.547209     -2.713496      4.310666
  H      -6.828848     -3.054152      4.422948
  H      -9.208693     -0.433704      3.538965
  H      -8.429029      1.831921      2.847661
  H      -5.277558     -1.138729      5.151286
  H      -7.416662     -2.993680      8.828585
  N      -4.602420      3.991116      2.282037
  N      -5.508834      4.066071      1.280034
  H      -6.468614      3.929138      1.621335
  H      -5.425398      4.925607      0.728475
  H      -5.103582      2.176420      0.876245
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.146191750401
  N      -2.788924      4.477848      4.727622
  Mo     -3.725353      3.069159      3.474181
  N      -4.319817      1.318853      4.388466
  C      -3.392381      0.552406      5.215626
  C      -2.199476      1.414338      5.590385
  N      -1.685387      2.081729      4.376428
  C      -0.741138      3.192520      4.649577
  C      -1.458133      4.362032      5.309012
  C      -1.054131      1.116562      3.445163
  C      -1.323882      1.579766      2.023180
  N      -2.751702      1.805891      1.851277
  H      -0.865404      5.280112      5.159833
  H      -1.535199      4.201442      6.398441
  H      -0.337183      3.507070      3.677490
  H       0.104891      2.843851      5.268496
  H      -0.919617      0.857914      1.295895
  H      -0.807422      2.533041      1.827498
  H      -1.505106      0.127826      3.604020
  H       0.025459      1.029394      3.658159
  H      -3.885165      0.224570      6.144723
  H      -3.067210     -0.369748      4.699105
  H      -2.511992      2.190351      6.303276
  H      -1.414874      0.804647      6.075100
  C      -9.970654      1.189385      7.097756
  C      -8.828794      1.872332      7.820395
  O      -8.875170      3.061678      8.143625
  N      -7.732977      1.062565      8.021863
  C      -6.471128      1.416121      8.520571
  C      -5.451858      0.446853      8.484770
  C      -4.162964      0.764833      8.902183
  C      -3.879861      2.050613      9.346826
  F      -2.593754      2.345255      9.659231
  C      -4.870098      3.038832      9.405939
  C      -4.551331      4.454619      9.776113
  O      -3.737500      4.740585     10.638350
  C      -5.254988      5.557226      8.952122
  C      -5.181780      5.233593      7.482783
  C      -6.314199      4.774399      6.782817
  C      -6.146594      4.177101      5.541606
  N      -4.935630      4.095119      4.980326
  C      -3.853499      4.676954      5.561632
  C      -3.936740      5.230075      6.849993
  C      -6.170110      2.694135      9.007448
  C      -3.961586     -3.331505      9.103868
  C      -3.824965     -3.034515      7.630143
  O      -4.726995     -2.526974      6.962148
  N      -2.606536     -3.382572      7.087123
  C      -2.219485     -3.284167      5.737980
  C      -0.854269     -3.132946      5.442612
  C      -0.426333     -3.070872      4.121963
  C      -1.361943     -3.140956      3.095871
  F      -0.873380     -3.081985      1.826530
  C      -2.735096     -3.289213      3.344738
  C      -3.832078     -3.434531      2.325906
  O      -4.931341     -3.837599      2.680189
  C      -3.640867     -2.981623      0.872799
  C      -4.001836     -1.516901      0.804667
  C      -5.334966     -1.145892      0.490352
  C      -5.671507      0.179555      0.550226
  N      -4.765841      1.111615      0.929116
  C      -3.472875      0.817205      1.321910
  C      -3.086019     -0.545424      1.164754
  C      -3.136880     -3.367474      4.690187
  C      -5.664237     -5.748015     12.364078
  C      -5.627060     -5.919910     10.862674
  O      -4.773472     -6.597692     10.291447
  N      -6.629256     -5.260640     10.181974
  C      -6.816737     -5.271187      8.783297
  C      -6.606528     -6.433486      8.020257
  C      -6.810663     -6.402325      6.645014
  C      -7.207613     -5.219378      6.032165
  F      -7.415131     -5.250367      4.692462
  C      -7.407115     -4.035263      6.756295
  C      -7.676898     -2.687202      6.179579
  O      -8.022615     -1.769698      6.923472
  C      -7.491852     -2.456658      4.688105
  C      -7.182537     -1.028690      4.325950
  C      -8.105531     -0.195008      3.680901
  C      -7.684713      1.080951      3.304096
  N      -6.457342      1.568306      3.522517
  C      -5.570347      0.782986      4.190427
  C      -5.912633     -0.527579      4.598494
  C      -7.217338     -4.100244      8.147514
  H      -9.786392      1.235588      6.013310
  H     -10.067669      0.131030      7.371407
  H     -10.899686      1.725936      7.317298
  H      -7.813639      0.108528      7.657298
  H      -5.658017     -0.555017      8.103388
  H      -3.361008      0.026946      8.862324
  H      -4.740982      6.494905      9.200349
  H      -6.302227      5.642076      9.281266
  H      -7.302899      4.788733      7.238858
  H      -6.966171      3.700049      5.003961
  H      -3.047881      5.601331      7.360966
  H      -6.967418      3.427920      9.055732
  H      -3.008050     -3.264405      9.645518
  H      -4.687739     -2.640138      9.545467
  H      -4.346579     -4.356988      9.225130
  H      -1.889913     -3.696623      7.736091
  H      -0.124144     -3.070340      6.251922
  H       0.630111     -2.971245      3.872568
  H      -2.617231     -3.152782      0.526993
  H      -4.342037     -3.569880      0.268974
  H      -6.076587     -1.890314      0.209210
  H      -6.662097      0.557828      0.304623
  H      -2.068938     -0.831856      1.418153
  H      -4.194693     -3.503205      4.893901
  H      -4.636622     -5.702778     12.743353
  H      -6.220644     -4.858591     12.687140
  H      -6.143798     -6.634620     12.805231
  H      -7.208054     -4.615336     10.712119
  H      -6.286362     -7.352401      8.506531
  H      -6.673524     -7.295643      6.035526
  H      -8.412837     -2.804591      4.189074
  H      -6.689814     -3.109896      4.317573
  H      -9.115282     -0.536519      3.450078
  H      -8.377530      1.750317      2.782768
  H      -5.187796     -1.165447      5.103534
  H      -7.346241     -3.176340      8.713398
  N      -4.573773      3.948045      2.201626
  N      -5.477695      4.000961      1.197279
  H      -6.437296      3.867160      1.541292
  H      -5.396887      4.850490      0.629990
  H      -5.025097      2.114455      0.839796
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.139434598727
  N      -2.851364      4.510659      4.652924
  Mo     -3.784278      3.079348      3.422360
  N      -4.286538      1.302225      4.345050
  C      -3.306574      0.560071      5.128548
  C      -2.127090      1.461926      5.465288
  N      -1.678237      2.161312      4.238995
  C      -0.766375      3.302954      4.488633
  C      -1.498200      4.438650      5.184448
  C      -1.038339      1.236295      3.274740
  C      -1.379920      1.692990      1.870273
  N      -2.823363      1.856299      1.745599
  H      -0.943591      5.377926      5.021911
  H      -1.529790      4.267153      6.274469
  H      -0.410279      3.640770      3.505928
  H       0.113868      2.980032      5.072732
  H      -0.967397      0.993770      1.126132
  H      -0.913874      2.669607      1.663352
  H      -1.433152      0.233740      3.432763
  H       0.051041      1.196103      3.449019
  H      -3.758288      0.204129      6.067102
  H      -2.970019     -0.344223      4.588413
  H      -2.441199      2.219631      6.196877
  H      -1.303587      0.877065      5.915415
  C      -9.993887      1.150265      7.257849
  C      -8.826725      1.830199      7.940335
  O      -8.862464      3.017499      8.273037
  N      -7.731612      1.011990      8.110660
  C      -6.453788      1.347587      8.578114
  C      -5.450483      0.363058      8.520746
  C      -4.148221      0.662263      8.913445
  C      -3.832934      1.946092      9.352459
  F      -2.537481      2.222965      9.647228
  C      -4.807933      2.949890      9.425714
  C      -4.473514      4.367823      9.782300
  O      -3.651061      4.657495     10.635298
  C      -5.208400      5.467053      8.976382
  C      -5.170601      5.161418      7.500362
  C      -6.310846      4.676467      6.832598
  C      -6.165197      4.090438      5.583900
  N      -4.972610      4.051607      4.980117
  C      -3.891576      4.665113      5.528001
  C      -3.947146      5.202765      6.824848
  C      -6.121123      2.621153      9.056480
  C      -2.920063     -3.159872      9.180178
  C      -3.042118     -2.893655      7.701200
  O      -4.077346     -2.481755      7.174978
  N      -1.897169     -3.174175      6.988031
  C      -1.703081     -3.092580      5.597746
  C      -0.396519     -2.840694      5.145200
  C      -0.123948     -2.772661      3.787074
  C      -1.159305     -2.934765      2.877961
  F      -0.824486     -2.851487      1.561267
  C      -2.480898     -3.187548      3.277078
  C      -3.641156     -3.420953      2.348213
  O      -4.691969     -3.884222      2.772192
  C      -3.545330     -2.984426      0.878053
  C      -3.970533     -1.536268      0.788483
  C      -5.323952     -1.226454      0.496578
  C      -5.703934      0.088117      0.512107
  N      -4.828915      1.065208      0.849211
  C      -3.519807      0.834591      1.235623
  C      -3.084546     -0.518694      1.098811
  C      -2.729316     -3.277848      4.664203
  C      -6.732137     -5.951767     12.588921
  C      -6.503897     -6.109557     11.102983
  O      -5.627666     -6.838457     10.638627
  N      -7.352654     -5.368920     10.305736
  C      -7.350338     -5.345646      8.893525
  C      -7.127616     -6.509967      8.136127
  C      -7.165382     -6.447047      6.746651
  C      -7.414045     -5.233067      6.116748
  F      -7.473427     -5.228640      4.761818
  C      -7.613670     -4.047924      6.836515
  C      -7.759726     -2.687833      6.248072
  O      -8.109404     -1.754475      6.969955
  C      -7.494347     -2.480716      4.761816
  C      -7.144469     -1.067513      4.372353
  C      -8.066029     -0.248414      3.707616
  C      -7.652005      1.020481      3.306470
  N      -6.427783      1.513604      3.513462
  C      -5.532412      0.741743      4.185174
  C      -5.868731     -0.562876      4.626412
  C      -7.585548     -4.140323      8.238391
  H      -9.845501      1.197583      6.168520
  H     -10.082090      0.090700      7.533182
  H     -10.914305      1.687340      7.510138
  H      -7.832774      0.057224      7.749183
  H      -5.678797     -0.638566      8.145212
  H      -3.362475     -0.091551      8.858636
  H      -4.704558      6.412698      9.214513
  H      -6.247437      5.532834      9.336038
  H      -7.283230      4.655984      7.321067
  H      -6.986781      3.590821      5.070469
  H      -3.053028      5.597914      7.308202
  H      -6.906262      3.366383      9.120879
  H      -1.901505     -3.004125      9.559574
  H      -3.620933     -2.515825      9.722044
  H      -3.191080     -4.207997      9.372845
  H      -1.073850     -3.413035      7.534379
  H       0.411608     -2.699750      5.866189
  H       0.885801     -2.591873      3.418399
  H      -2.530011     -3.113262      0.493140
  H      -4.239995     -3.618304      0.314292
  H      -6.041656     -2.005910      0.250729
  H      -6.708470      0.424113      0.262205
  H      -2.053083     -0.762323      1.341976
  H      -3.745144     -3.508012      4.991017
  H      -5.764736     -5.983553     13.103330
  H      -7.263592     -5.027467     12.852176
  H      -7.327441     -6.806104     12.944660
  H      -7.951564     -4.689983     10.766992
  H      -6.934361     -7.456139      8.635446
  H      -7.020239     -7.340436      6.139124
  H      -8.413447     -2.801118      4.242992
  H      -6.707877     -3.171886      4.421506
  H      -9.078036     -0.594812      3.491788
  H      -8.348423      1.679106      2.776393
  H      -5.140737     -1.187288      5.142581
  H      -7.726853     -3.218384      8.804048
  N      -4.709605      3.943152      2.196187
  N      -5.654467      3.960789      1.241281
  H      -6.589225      3.781769      1.625511
  H      -5.637745      4.808283      0.665920
  H      -5.090594      2.110214      0.978947
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.135742364982
  N      -2.835312      4.510753      4.623260
  Mo     -3.735553      3.072377      3.376083
  N      -4.199326      1.277403      4.279836
  C      -3.202008      0.548115      5.053663
  C      -2.043927      1.471515      5.404017
  N      -1.608545      2.192801      4.185900
  C      -0.722433      3.351601      4.448241
  C      -1.480922      4.463195      5.155102
  C      -0.947179      1.289376      3.215219
  C      -1.295103      1.754439      1.814798
  N      -2.739807      1.897531      1.694314
  H      -0.947599      5.416698      5.004126
  H      -1.509461      4.278520      6.243034
  H      -0.373209      3.706929      3.469189
  H       0.164186      3.042380      5.030070
  H      -0.871646      1.071296      1.061874
  H      -0.845642      2.741308      1.619585
  H      -1.322743      0.275596      3.364970
  H       0.142372      1.269620      3.390986
  H      -3.644018      0.166141      5.986193
  H      -2.842186     -0.337708      4.496886
  H      -2.375432      2.213595      6.143961
  H      -1.208607      0.899576      5.848239
  C      -9.965688      0.756842      7.596732
  C      -8.787260      1.505285      8.180679
  O      -8.857384      2.696103      8.494046
  N      -7.646098      0.742574      8.295261
  C      -6.358920      1.144692      8.678645
  C      -5.319658      0.201648      8.582838
  C      -4.013689      0.558174      8.905888
  C      -3.731846      1.858741      9.315110
  F      -2.437703      2.189842      9.553690
  C      -4.739960      2.826569      9.418097
  C      -4.437351      4.257057      9.755162
  O      -3.602342      4.570716     10.587062
  C      -5.208471      5.342569      8.962362
  C      -5.166285      5.061637      7.481534
  C      -6.296571      4.565687      6.804929
  C      -6.139829      4.006692      5.545852
  N      -4.946770      4.002209      4.942392
  C      -3.878249      4.630312      5.499714
  C      -3.945076      5.145759      6.805416
  C      -6.055584      2.440574      9.117282
  C      -3.093183     -2.830923      9.093986
  C      -3.194895     -2.656812      7.599500
  O      -4.234052     -2.317897      7.031266
  N      -2.026726     -2.938071      6.926039
  C      -1.795924     -2.907870      5.539462
  C      -0.480781     -2.653679      5.113160
  C      -0.171649     -2.629127      3.761616
  C      -1.180254     -2.833349      2.830654
  F      -0.808638     -2.781236      1.522502
  C      -2.510153     -3.088547      3.203408
  C      -3.654380     -3.343951      2.259111
  O      -4.709578     -3.802711      2.676460
  C      -3.550036     -2.917299      0.786209
  C      -3.945979     -1.461415      0.705613
  C      -5.295507     -1.110413      0.435807
  C      -5.643849      0.213074      0.483826
  N      -4.737612      1.158828      0.824045
  C      -3.433966      0.886215      1.176747
  C      -3.028976     -0.472091      1.016780
  C      -2.792714     -3.138764      4.586130
  C      -7.060030     -5.865288     12.711839
  C      -6.782871     -6.072552     11.240330
  O      -5.965124     -6.894266     10.828886
  N      -7.533613     -5.282259     10.393353
  C      -7.474465     -5.292494      8.983048
  C      -7.294548     -6.486780      8.262156
  C      -7.281191     -6.457981      6.871435
  C      -7.438345     -5.249192      6.203892
  F      -7.470336     -5.284355      4.848457
  C      -7.593382     -4.034188      6.887536
  C      -7.674859     -2.682724      6.262768
  O      -8.002068     -1.719214      6.955506
  C      -7.383409     -2.519516      4.775294
  C      -7.031114     -1.119757      4.345797
  C      -7.954546     -0.328031      3.651046
  C      -7.551777      0.935019      3.222150
  N      -6.334824      1.445333      3.428082
  C      -5.435362      0.696838      4.120846
  C      -5.760982     -0.598833      4.592836
  C      -7.615010     -4.092289      8.291853
  H      -9.898585      0.789912      6.498741
  H      -9.983055     -0.299927      7.894792
  H     -10.890575      1.255005      7.905850
  H      -7.725007     -0.223838      7.962838
  H      -5.525730     -0.814902      8.237065
  H      -3.203616     -0.166829      8.822970
  H      -4.726887      6.297347      9.209771
  H      -6.246843      5.379891      9.327540
  H      -7.268111      4.516719      7.292791
  H      -6.950922      3.498596      5.024157
  H      -3.059779      5.552675      7.295137
  H      -6.867363      3.152538      9.215373
  H      -2.089862     -2.609005      9.481269
  H      -3.830443     -2.185687      9.583346
  H      -3.325601     -3.875337      9.345527
  H      -1.211014     -3.127054      7.502200
  H       0.305318     -2.476479      5.850230
  H       0.845426     -2.446745      3.414611
  H      -2.537629     -3.059400      0.401883
  H      -4.253208     -3.541990      0.222141
  H      -6.037545     -1.866772      0.190872
  H      -6.644447      0.579214      0.261430
  H      -2.001909     -0.744591      1.248222
  H      -3.814021     -3.365026      4.893565
  H      -6.119513     -5.963141     13.266252
  H      -7.524728     -4.896513     12.938501
  H      -7.734483     -6.662924     13.058125
  H      -8.091435     -4.545638     10.815439
  H      -7.176889     -7.429864      8.790085
  H      -7.172030     -7.374489      6.291536
  H      -8.298807     -2.849250      4.255717
  H      -6.597414     -3.222746      4.462989
  H      -8.961634     -0.690087      3.438654
  H      -8.250841      1.573347      2.671075
  H      -5.032317     -1.197606      5.137105
  H      -7.729764     -3.150422      8.830484
  N      -4.688644      3.918372      2.156661
  N      -5.655669      3.937488      1.212906
  H      -6.582601      3.761008      1.618531
  H      -5.656814      4.801563      0.662556
  H      -5.213791      2.057738      0.763509
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.145743093857
  N      -2.836999      4.526859      4.689974
  Mo     -3.757639      3.104849      3.437493
  N      -4.293425      1.329421      4.346785
  C      -3.332072      0.577673      5.148992
  C      -2.154175      1.468462      5.510292
  N      -1.677243      2.164844      4.296423
  C      -0.760110      3.297814      4.567231
  C      -1.495565      4.440631      5.249956
  C      -1.031973      1.230212      3.341745
  C      -1.346314      1.695387      1.928599
  N      -2.783488      1.883015      1.789846
  H      -0.928535      5.374758      5.100414
  H      -1.551172      4.267963      6.338787
  H      -0.381322      3.633592      3.592190
  H       0.105570      2.965819      5.167965
  H      -0.937341      0.990428      1.187176
  H      -0.861933      2.664745      1.729573
  H      -1.446727      0.222543      3.499086
  H       0.054067      1.176331      3.532121
  H      -3.799665      0.224391      6.082976
  H      -2.994477     -0.330333      4.616188
  H      -2.474511      2.229185      6.236114
  H      -1.345698      0.875191      5.975581
  C      -9.925864      0.972836      7.280841
  C      -8.771887      1.697437      7.941273
  O      -8.864037      2.865278      8.326956
  N      -7.624941      0.943030      8.045525
  C      -6.357710      1.344015      8.490091
  C      -5.295751      0.428183      8.372860
  C      -4.006869      0.793256      8.748150
  C      -3.765807      2.072491      9.229791
  F      -2.484125      2.416360      9.508080
  C      -4.794616      3.012198      9.356211
  C      -4.514450      4.428028      9.747514
  O      -3.684883      4.726894     10.589800
  C      -5.267882      5.516515      8.954578
  C      -5.206701      5.201464      7.484078
  C      -6.336704      4.714483      6.798050
  C      -6.172636      4.130084      5.550745
  N      -4.968835      4.084950      4.971322
  C      -3.893990      4.690857      5.541177
  C      -3.971188      5.234606      6.834016
  C      -6.094284      2.620595      9.002508
  C      -3.477422     -3.411423      9.008991
  C      -3.414286     -3.081639      7.535518
  O      -4.375435     -2.645817      6.900041
  N      -2.197792     -3.343683      6.944869
  C      -1.874077     -3.199259      5.585243
  C      -0.535454     -2.960633      5.231000
  C      -0.176490     -2.849376      3.893284
  C      -1.156078     -2.955496      2.910846
  F      -0.725117     -2.836427      1.625146
  C      -2.507288     -3.188593      3.222943
  C      -3.660625     -3.367505      2.273310
  O      -4.715882     -3.816864      2.697541
  C      -3.587626     -2.912034      0.810655
  C      -3.991540     -1.459276      0.772874
  C      -5.345014     -1.118424      0.519264
  C      -5.704179      0.200885      0.582592
  N      -4.805351      1.155815      0.925210
  C      -3.494250      0.884143      1.271478
  C      -3.083852     -0.468248      1.094728
  C      -2.832785     -3.319360      4.582831
  C      -6.592303     -5.850663     12.666839
  C      -6.372286     -6.049914     11.184294
  O      -5.553345     -6.849581     10.735120
  N      -7.187421     -5.285064     10.374491
  C      -7.191417     -5.294122      8.964980
  C      -6.998884     -6.481143      8.236039
  C      -7.047659     -6.453196      6.846759
  C      -7.280680     -5.252516      6.186624
  F      -7.369201     -5.297791      4.834188
  C      -7.454669     -4.041884      6.877708
  C      -7.621662     -2.688604      6.268092
  O      -7.947396     -1.740586      6.982619
  C      -7.398152     -2.492085      4.777630
  C      -7.108540     -1.070587      4.380271
  C      -8.057817     -0.269383      3.731605
  C      -7.671441      1.008893      3.325700
  N      -6.450553      1.524007      3.514956
  C      -5.535255      0.766473      4.177914
  C      -5.844604     -0.540990      4.619200
  C      -7.410313     -4.101118      8.282232
  H      -9.830475      1.071092      6.188042
  H      -9.939979     -0.099091      7.515243
  H     -10.864159      1.442809      7.593411
  H      -7.678019     -0.000074      7.652567
  H      -5.469179     -0.569232      7.965763
  H      -3.175351      0.096641      8.647841
  H      -4.777119      6.466433      9.204095
  H      -6.311532      5.568162      9.301144
  H      -7.318423      4.700515      7.269254
  H      -6.987439      3.635387      5.021377
  H      -3.084745      5.626533      7.333598
  H      -6.921858      3.314263      9.108025
  H      -2.515005     -3.269810      9.520004
  H      -4.244468     -2.792959      9.486444
  H      -3.767817     -4.467588      9.124527
  H      -1.437433     -3.618246      7.560981
  H       0.226975     -2.868977      6.007132
  H       0.858811     -2.681640      3.596214
  H      -2.588052     -3.051446      0.394355
  H      -4.309390     -3.520176      0.252201
  H      -6.080828     -1.878430      0.265970
  H      -6.708959      0.559046      0.365406
  H      -2.052405     -0.733287      1.311294
  H      -3.866280     -3.531207      4.834322
  H      -5.626845     -5.924468     13.180349
  H      -7.071837     -4.894202     12.912886
  H      -7.232242     -6.664337     13.040554
  H      -7.747131     -4.565353     10.822857
  H      -6.820392     -7.418243      8.758551
  H      -6.927899     -7.365612      6.262342
  H      -8.314224     -2.851647      4.277082
  H      -6.593036     -3.151552      4.429281
  H      -9.065294     -0.635867      3.530735
  H      -8.386633      1.654716      2.804535
  H      -5.098207     -1.153737      5.124231
  H      -7.537650     -3.164167      8.827346
  N      -4.634033      3.974315      2.177449
  N      -5.556053      4.004187      1.191807
  H      -6.505288      3.847513      1.554049
  H      -5.511637      4.857537      0.626419
  H      -5.074742      2.131246      0.799734
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.146374239042
  N      -2.800631      4.484029      4.702243
  Mo     -3.756419      3.073292      3.464979
  N      -4.327498      1.319912      4.393017
  C      -3.381787      0.552259      5.200570
  C      -2.182201      1.418371      5.547340
  N      -1.694766      2.092605      4.326443
  C      -0.752330      3.206877      4.585246
  C      -1.459978      4.371729      5.259425
  C      -1.074082      1.135897      3.379348
  C      -1.375189      1.599761      1.964839
  N      -2.807661      1.816170      1.817674
  H      -0.872030      5.291130      5.100202
  H      -1.517058      4.210106      6.349889
  H      -0.368533      3.525945      3.606570
  H       0.107444      2.861257      5.186700
  H      -0.979222      0.881315      1.229666
  H      -0.868175      2.556616      1.761897
  H      -1.513053      0.139993      3.543106
  H       0.010376      1.058127      3.569836
  H      -3.851984      0.226533      6.143024
  H      -3.070295     -0.372553      4.680134
  H      -2.482196      2.193839      6.266007
  H      -1.385745      0.811718      6.016480
  C      -9.868668      1.202128      6.977749
  C      -8.736550      1.880253      7.721104
  O      -8.792469      3.062505      8.068562
  N      -7.644606      1.068977      7.931881
  C      -6.394688      1.416142      8.460256
  C      -5.374069      0.447800      8.427813
  C      -4.090076      0.764858      8.860584
  C      -3.814728      2.046052      9.319278
  F      -2.531828      2.338932      9.645210
  C      -4.807467      3.030992      9.382052
  C      -4.488317      4.441375      9.769578
  O      -3.673201      4.718751     10.633253
  C      -5.205061      5.548197      8.965736
  C      -5.148449      5.227531      7.496747
  C      -6.290480      4.760779      6.816997
  C      -6.141780      4.164058      5.573882
  N      -4.940170      4.089149      4.993756
  C      -3.851783      4.677226      5.555597
  C      -3.913631      5.233078      6.843762
  C      -6.102825      2.689565      8.966337
  C      -3.830961     -3.307025      9.124945
  C      -3.707269     -3.001634      7.650017
  O      -4.637146     -2.553668      6.976937
  N      -2.474113     -3.287401      7.104104
  C      -2.105292     -3.168193      5.751130
  C      -0.756099     -2.938680      5.431035
  C      -0.360353     -2.847956      4.101033
  C      -1.311355     -2.971324      3.092597
  F      -0.853903     -2.868811      1.814467
  C      -2.666922     -3.203844      3.368786
  C      -3.783725     -3.399767      2.380518
  O      -4.852749     -3.857362      2.760871
  C      -3.638131     -2.984476      0.913606
  C      -4.025630     -1.528589      0.826759
  C      -5.368083     -1.182353      0.523694
  C      -5.713302      0.142144      0.532397
  N      -4.815812      1.097485      0.879653
  C      -3.523398      0.820722      1.293517
  C      -3.120631     -0.538684      1.157268
  C      -3.033211     -3.305445      4.720911
  C      -6.033962     -5.894133     12.456202
  C      -5.911845     -6.062993     10.958351
  O      -5.079375     -6.803118     10.437896
  N      -6.834058     -5.346530     10.222004
  C      -6.936644     -5.341080      8.816328
  C      -6.725227     -6.506331      8.057502
  C      -6.860546     -6.462286      6.674339
  C      -7.193481     -5.266126      6.049196
  F      -7.349540     -5.295511      4.702460
  C      -7.393432     -4.078219      6.770339
  C      -7.643985     -2.723470      6.197876
  O      -7.965507     -1.802677      6.949098
  C      -7.444813     -2.478262      4.713003
  C      -7.171878     -1.040721      4.364853
  C      -8.110946     -0.214329      3.732487
  C      -7.711441      1.073695      3.371227
  N      -6.485991      1.571855      3.577667
  C      -5.582376      0.787519      4.224254
  C      -5.909170     -0.524375      4.632320
  C      -7.267212     -4.155200      8.168389
  H      -9.678226      1.272138      5.894506
  H      -9.958904      0.137599      7.227887
  H     -10.803242      1.726740      7.202191
  H      -7.718418      0.119835      7.552028
  H      -5.572268     -0.550469      8.032638
  H      -3.282986      0.031414      8.821306
  H      -4.694774      6.487308      9.216968
  H      -6.249682      5.625386      9.304643
  H      -7.270497      4.769364      7.292386
  H      -6.967362      3.681175      5.050125
  H      -3.017864      5.609410      7.338630
  H      -6.902271      3.422538      9.009249
  H      -2.884769     -3.180722      9.668521
  H      -4.599332     -2.661959      9.564613
  H      -4.152895     -4.354054      9.246346
  H      -1.737511     -3.559778      7.749407
  H      -0.015486     -2.834094      6.226588
  H       0.682501     -2.683152      3.830160
  H      -2.619624     -3.144857      0.545143
  H      -4.342020     -3.598701      0.339917
  H      -6.104368     -1.942422      0.272217
  H      -6.709335      0.502060      0.277471
  H      -2.100189     -0.808531      1.416815
  H      -4.074309     -3.508091      4.942971
  H      -5.029867     -5.902391     12.896054
  H      -6.560211     -4.976228     12.750041
  H      -6.585280     -6.754301     12.864462
  H      -7.401421     -4.666320     10.719612
  H      -6.461377     -7.438158      8.552166
  H      -6.724357     -7.357875      6.067899
  H      -8.353954     -2.843823      4.203706
  H      -6.625815     -3.107942      4.342591
  H      -9.114026     -0.569085      3.498528
  H      -8.415914      1.738572      2.859849
  H      -5.172450     -1.157543      5.123109
  H      -7.406890     -3.232918      8.735115
  N      -4.620426      3.958654      2.207690
  N      -5.556067      3.988936      1.242051
  H      -6.502686      3.867275      1.622292
  H      -5.497329      4.819753      0.645875
  H      -5.129046      2.092452      0.995541
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147023257286
  N      -2.783692      4.473354      4.702444
  Mo     -3.709817      3.075128      3.432830
  N      -4.301372      1.317025      4.334704
  C      -3.375410      0.544737      5.157534
  C      -2.180312      1.405216      5.531604
  N      -1.668259      2.086214      4.323812
  C      -0.730723      3.199009      4.610148
  C      -1.453099      4.356415      5.283427
  C      -1.029258      1.137378      3.381500
  C      -1.301844      1.612143      1.965430
  N      -2.731511      1.831741      1.794152
  H      -0.863700      5.278360      5.145950
  H      -1.530634      4.182041      6.370775
  H      -0.328464      3.527750      3.642182
  H       0.117293      2.848106      5.225027
  H      -0.892104      0.899210      1.232989
  H      -0.789982      2.569816      1.779280
  H      -1.470102      0.145351      3.527555
  H       0.051118      1.056942      3.593091
  H      -3.867124      0.219139      6.088028
  H      -3.056826     -0.379447      4.640783
  H      -2.492920      2.176800      6.248924
  H      -1.393577      0.794554      6.012336
  C     -10.014267      0.950468      7.281543
  C      -8.874584      1.688355      7.951720
  O      -8.945618      2.886145      8.237791
  N      -7.761887      0.905973      8.168669
  C      -6.497530      1.291299      8.636078
  C      -5.476266      0.324211      8.622154
  C      -4.180607      0.663740      9.000508
  C      -3.892749      1.968199      9.385312
  F      -2.600900      2.276722      9.659802
  C      -4.885906      2.955241      9.428168
  C      -4.562000      4.382618      9.762422
  O      -3.761572      4.683428     10.632260
  C      -5.278924      5.477178      8.934145
  C      -5.188792      5.175133      7.461552
  C      -6.315915      4.719119      6.752203
  C      -6.141180      4.141393      5.504067
  N      -4.928288      4.075125      4.947273
  C      -3.852115      4.657758      5.537452
  C      -3.941106      5.196838      6.831261
  C      -6.192962      2.590366      9.068312
  C      -3.608904     -3.410570      9.129898
  C      -3.551328     -3.055696      7.663038
  O      -4.494222     -2.535304      7.064953
  N      -2.360753     -3.374503      7.043733
  C      -2.046162     -3.239535      5.676735
  C      -0.701741     -3.038165      5.320714
  C      -0.340017     -2.934058      3.983011
  C      -1.319374     -3.021651      3.000875
  F      -0.900250     -2.914640      1.710030
  C      -2.670174     -3.232662      3.306949
  C      -3.791622     -3.403829      2.318633
  O      -4.875676     -3.833986      2.689802
  C      -3.621648     -2.963666      0.860269
  C      -3.981408     -1.498751      0.778291
  C      -5.317198     -1.131493      0.468093
  C      -5.647154      0.196581      0.492649
  N      -4.738959      1.135322      0.851614
  C      -3.448769      0.842784      1.258565
  C      -3.063344     -0.523098      1.119775
  C      -3.009295     -3.341536      4.669121
  C      -6.043146     -5.607571     12.478918
  C      -5.941166     -5.832892     10.986919
  O      -5.098947     -6.574092     10.483534
  N      -6.866256     -5.136678     10.234088
  C      -6.984309     -5.167531      8.829407
  C      -6.760025     -6.342837      8.088320
  C      -6.901678     -6.322481      6.704515
  C      -7.254447     -5.141570      6.061511
  F      -7.386066     -5.178247      4.711837
  C      -7.471153     -3.949206      6.763832
  C      -7.716797     -2.611954      6.158569
  O      -8.031734     -1.668752      6.884014
  C      -7.507979     -2.417987      4.666221
  C      -7.188175     -0.998785      4.283250
  C      -8.099856     -0.160992      3.626713
  C      -7.665765      1.110406      3.249233
  N      -6.434911      1.587116      3.470858
  C      -5.556842      0.793392      4.139535
  C      -5.914686     -0.509058      4.555036
  C      -7.338753     -3.998921      8.161524
  H      -9.861291      0.971959      6.191187
  H     -10.070777     -0.102743      7.586369
  H     -10.953217      1.464975      7.511949
  H      -7.834596     -0.064826      7.842636
  H      -5.685641     -0.694691      8.286252
  H      -3.374876     -0.071593      8.976819
  H      -4.788985      6.423808      9.196687
  H      -6.331270      5.538497      9.252686
  H      -7.304981      4.718863      7.207236
  H      -6.955067      3.663400      4.958428
  H      -3.056093      5.568009      7.349052
  H      -6.993467      3.321237      9.106363
  H      -2.628929     -3.356768      9.622635
  H      -4.315914     -2.743735      9.635505
  H      -3.980253     -4.442722      9.228908
  H      -1.605103     -3.691289      7.645671
  H       0.063267     -2.963413      6.096458
  H       0.698582     -2.788544      3.685968
  H      -2.599655     -3.138986      0.504610
  H      -4.329181     -3.557452      0.270236
  H      -6.061885     -1.879670      0.205430
  H      -6.637090      0.571816      0.237050
  H      -2.047992     -0.809077      1.382162
  H      -4.050799     -3.527185      4.916465
  H      -5.032932     -5.578589     12.904516
  H      -6.586320     -4.691969     12.747391
  H      -6.567042     -6.465604     12.925714
  H      -7.435121     -4.447537     10.717751
  H      -6.475343     -7.260383      8.597000
  H      -6.746906     -7.223655      6.110919
  H      -8.423556     -2.773575      4.162230
  H      -6.703316     -3.084425      4.321317
  H      -9.110893     -0.493439      3.391318
  H      -8.349784      1.784800      2.723020
  H      -5.200918     -1.149732      5.069715
  H      -7.482876     -3.066962      8.710376
  N      -4.556092      3.970231      2.172451
  N      -5.454125      4.030682      1.169340
  H      -6.412440      3.874163      1.503535
  H      -5.384527      4.889193      0.614106
  H      -4.980740      2.151057      0.824869
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.146848940859
  N      -2.810304      4.501042      4.710150
  Mo     -3.739730      3.081719      3.461157
  N      -4.304833      1.321570      4.378375
  C      -3.359843      0.566451      5.195553
  C      -2.173722      1.445660      5.560708
  N      -1.677129      2.126174      4.344994
  C      -0.747816      3.248288      4.613624
  C      -1.474833      4.403519      5.281286
  C      -1.036799      1.175951      3.404177
  C      -1.329911      1.633378      1.986719
  N      -2.764338      1.835335      1.830019
  H      -0.895705      5.329700      5.129330
  H      -1.541640      4.239992      6.370936
  H      -0.357201      3.571749      3.639117
  H       0.108786      2.910388      5.223836
  H      -0.920533      0.918535      1.255675
  H      -0.832199      2.595620      1.786381
  H      -1.466813      0.180224      3.562929
  H       0.046324      1.107782      3.606142
  H      -3.840883      0.227440      6.126932
  H      -3.026637     -0.349531      4.672750
  H      -2.491933      2.214939      6.278501
  H      -1.376451      0.846119      6.037505
  C      -9.925591      1.128080      7.044582
  C      -8.788729      1.817702      7.768087
  O      -8.866738      2.988337      8.148340
  N      -7.672212      1.029340      7.933431
  C      -6.416762      1.396599      8.435779
  C      -5.375820      0.451998      8.366105
  C      -4.094256      0.784294      8.795331
  C      -3.839733      2.061921      9.283015
  F      -2.561630      2.375620      9.612929
  C      -4.850969      3.027525      9.367875
  C      -4.558443      4.440206      9.769771
  O      -3.723915      4.723326     10.613051
  C      -5.266917      5.543996      8.952344
  C      -5.194544      5.221125      7.482598
  C      -6.324443      4.743561      6.791213
  C      -6.157562      4.149420      5.548911
  N      -4.950151      4.087152      4.978288
  C      -3.872071      4.683040      5.552239
  C      -3.952611      5.234049      6.842097
  C      -6.143236      2.666591      8.958851
  C      -3.545118     -3.346776      9.179231
  C      -3.516328     -3.006293      7.709088
  O      -4.472534     -2.502067      7.118360
  N      -2.334644     -3.330220      7.078575
  C      -2.030906     -3.209461      5.710369
  C      -0.686311     -3.021477      5.347150
  C      -0.327011     -2.937809      4.008616
  C      -1.309167     -3.028956      3.030179
  F      -0.882869     -2.943494      1.740238
  C      -2.664199     -3.220257      3.343488
  C      -3.798145     -3.392498      2.369206
  O      -4.873641     -3.829688      2.756127
  C      -3.652158     -2.960867      0.903901
  C      -4.021409     -1.498238      0.828740
  C      -5.360699     -1.127452      0.536196
  C      -5.690989      0.200469      0.579449
  N      -4.777548      1.135223      0.935237
  C      -3.483439      0.839253      1.315535
  C      -3.098127     -0.524287      1.161678
  C      -2.998346     -3.313074      4.708950
  C      -6.056759     -5.873001     12.467892
  C      -5.973448     -6.050393     10.968557
  O      -5.181916     -6.825241     10.433774
  N      -6.891087     -5.310443     10.251066
  C      -7.039040     -5.315794      8.847935
  C      -6.899206     -6.496251      8.095622
  C      -7.071608     -6.459203      6.716179
  C      -7.365789     -5.254018      6.088312
  F      -7.562639     -5.284959      4.746941
  C      -7.492258     -4.052843      6.801751
  C      -7.680015     -2.693107      6.216382
  O      -7.978890     -1.755264      6.955195
  C      -7.466873     -2.472909      4.726719
  C      -7.154484     -1.048527      4.352421
  C      -8.082549     -0.226554      3.700537
  C      -7.670013      1.047390      3.308241
  N      -6.445161      1.543230      3.516384
  C      -5.550685      0.770076      4.188469
  C      -5.885828     -0.536283      4.616853
  C      -7.339057     -4.123463      8.197175
  H      -9.772150      1.234088      5.959394
  H      -9.979758      0.054713      7.266718
  H     -10.866210      1.620105      7.313742
  H      -7.730301      0.090486      7.530749
  H      -5.561597     -0.541672      7.951588
  H      -3.277747      0.064380      8.732959
  H      -4.757680      6.483780      9.202928
  H      -6.314188      5.622377      9.283136
  H      -7.309016      4.743082      7.255499
  H      -6.973667      3.661157      5.016460
  H      -3.065268      5.617847      7.346330
  H      -6.956294      3.381777      9.024040
  H      -2.556756     -3.278220      9.653546
  H      -4.247612     -2.678849      9.689201
  H      -3.906087     -4.380215      9.297496
  H      -1.571912     -3.637035      7.676141
  H       0.082268     -2.946179      6.119042
  H       0.712587     -2.806710      3.708126
  H      -2.637024     -3.126296      0.535105
  H      -4.361143     -3.563409      0.323604
  H      -6.109032     -1.872569      0.276052
  H      -6.681726      0.580050      0.337048
  H      -2.077840     -0.810310      1.403841
  H      -4.041273     -3.487131      4.963416
  H      -5.043744     -5.910436     12.884650
  H      -6.549683     -4.940261     12.771970
  H      -6.622967     -6.716624     12.891023
  H      -7.417499     -4.604928     10.758144
  H      -6.663171     -7.434194      8.592743
  H      -6.993068     -7.365195      6.115125
  H      -8.386105     -2.817758      4.222652
  H      -6.666896     -3.134494      4.366050
  H      -9.093187     -0.575235      3.481804
  H      -8.368776      1.708597      2.784544
  H      -5.157731     -1.160115      5.134159
  H      -7.420954     -3.190365      8.756441
  N      -4.597680      3.954588      2.189925
  N      -5.523607      3.981339      1.208272
  H      -6.472625      3.838029      1.575102
  H      -5.471868      4.826616      0.631879
  H      -5.063966      2.098109      0.845120
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148080631893
  N      -2.797898      4.464149      4.746977
  Mo     -3.726164      3.074733      3.465683
  N      -4.292575      1.295508      4.344769
  C      -3.352274      0.521014      5.149664
  C      -2.164336      1.389411      5.531693
  N      -1.666695      2.095216      4.331806
  C      -0.736963      3.210385      4.626494
  C      -1.463389      4.352256      5.317821
  C      -1.027760      1.165038      3.370497
  C      -1.315440      1.656999      1.963109
  N      -2.748183      1.866253      1.804832
  H      -0.882503      5.280438      5.186076
  H      -1.532112      4.166130      6.403680
  H      -0.344382      3.554955      3.660054
  H       0.118624      2.858715      5.230422
  H      -0.905988      0.956851      1.217658
  H      -0.813326      2.621540      1.786170
  H      -1.462296      0.164318      3.506277
  H       0.055049      1.089626      3.572198
  H      -3.835378      0.169059      6.075938
  H      -3.022999     -0.387668      4.611956
  H      -2.481078      2.144569      6.264878
  H      -1.368330      0.779121      5.996839
  C      -9.978450      1.033015      7.146760
  C      -8.826574      1.714317      7.855059
  O      -8.887485      2.887448      8.231055
  N      -7.719571      0.912594      8.019564
  C      -6.458020      1.266531      8.515611
  C      -5.433343      0.303163      8.462368
  C      -4.144878      0.623328      8.879998
  C      -3.867924      1.905204      9.340912
  F      -2.583519      2.201713      9.659464
  C      -4.863180      2.887922      9.413921
  C      -4.547730      4.299099      9.804104
  O      -3.732299      4.575135     10.667908
  C      -5.265089      5.410470      9.005094
  C      -5.187752      5.118156      7.529975
  C      -6.316357      4.656128      6.825369
  C      -6.146509      4.090282      5.570354
  N      -4.937121      4.041040      5.003129
  C      -3.861383      4.626054      5.591803
  C      -3.944900      5.149827      6.892339
  C      -6.162756      2.540692      9.016658
  C      -3.774700     -3.470928      9.005082
  C      -3.656178     -3.088897      7.548957
  O      -4.585429     -2.599042      6.905103
  N      -2.434653     -3.379194      6.980622
  C      -2.072157     -3.223020      5.630780
  C      -0.720887     -2.997494      5.317987
  C      -0.321425     -2.875987      3.992650
  C      -1.270380     -2.963213      2.980112
  F      -0.803063     -2.835426      1.707885
  C      -2.631069     -3.188703      3.246688
  C      -3.744584     -3.361606      2.249462
  O      -4.822350     -3.804972      2.622052
  C      -3.596424     -2.914080      0.790365
  C      -3.974597     -1.453046      0.738105
  C      -5.315956     -1.089564      0.445830
  C      -5.655608      0.235914      0.497928
  N      -4.750699      1.173378      0.869017
  C      -3.459209      0.879660      1.262720
  C      -3.062258     -0.477370      1.091083
  C      -3.001496     -3.322174      4.596716
  C      -6.047457     -5.470592     12.586783
  C      -5.929616     -5.716695     11.099542
  O      -5.078829     -6.460346     10.613429
  N      -6.874675     -5.065853     10.332981
  C      -6.985246     -5.134769      8.928909
  C      -6.767254     -6.334939      8.228433
  C      -6.911218     -6.361575      6.845433
  C      -7.252111     -5.199426      6.162534
  F      -7.415634     -5.295067      4.819944
  C      -7.453546     -3.978176      6.824123
  C      -7.685473     -2.649813      6.185008
  O      -8.034929     -1.698489      6.883820
  C      -7.459173     -2.473238      4.692119
  C      -7.151984     -1.054778      4.295725
  C      -8.071646     -0.231402      3.633236
  C      -7.653122      1.044565      3.252172
  N      -6.429292      1.538328      3.474882
  C      -5.541176      0.757067      4.146529
  C      -5.883627     -0.548523      4.565766
  C      -7.330049     -3.986354      8.224001
  H      -9.838689      1.135934      6.059014
  H     -10.037510     -0.039507      7.371123
  H     -10.911529      1.532861      7.427425
  H      -7.795768     -0.031999      7.632122
  H      -5.634824     -0.696022      8.070617
  H      -3.337804     -0.109208      8.831973
  H      -4.765518      6.349927      9.275641
  H      -6.313876      5.473676      9.334560
  H      -7.302105      4.645268      7.287696
  H      -6.960422      3.611994      5.025146
  H      -3.059133      5.523857      7.406550
  H      -6.965475      3.268296      9.076847
  H      -2.822669     -3.390553      9.547206
  H      -4.527924     -2.835375      9.483365
  H      -4.113648     -4.517350      9.073077
  H      -1.699609     -3.691443      7.609248
  H       0.019934     -2.923314      6.116598
  H       0.723979     -2.715594      3.728573
  H      -2.582560     -3.073190      0.416071
  H      -4.306834     -3.509570      0.204657
  H      -6.057096     -1.837687      0.173912
  H      -6.649045      0.609807      0.255805
  H      -2.041961     -0.758405      1.338165
  H      -4.046878     -3.520543      4.812474
  H      -5.040638     -5.414721     13.016792
  H      -6.608046     -4.559793     12.835525
  H      -6.560412     -6.328609     13.046522
  H      -7.444612     -4.363814     10.796254
  H      -6.495382     -7.239424      8.767597
  H      -6.774552     -7.286085      6.284182
  H      -8.364565     -2.844232      4.181394
  H      -6.643674     -3.130333      4.362380
  H      -9.079801     -0.576274      3.402000
  H      -8.345397      1.708925      2.723741
  H      -5.162100     -1.176307      5.087680
  H      -7.471795     -3.037525      8.743953
  N      -4.577208      3.987826      2.217210
  N      -5.513643      4.032068      1.249519
  H      -6.457406      3.858840      1.616402
  H      -5.478000      4.889478      0.690547
  H      -5.049715      2.156546      0.883100
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.146259235750
  N      -2.790971      4.463314      4.711128
  Mo     -3.742999      3.061440      3.465512
  N      -4.318227      1.306258      4.382876
  C      -3.375033      0.532521      5.183971
  C      -2.174879      1.393928      5.539085
  N      -1.685275      2.073610      4.320832
  C      -0.740911      3.186589      4.585593
  C      -1.449385      4.348268      5.266943
  C      -1.064247      1.122085      3.369909
  C      -1.362743      1.593309      1.957516
  N      -2.794934      1.810697      1.811588
  H      -0.862376      5.269383      5.114066
  H      -1.506222      4.179114      6.356345
  H      -0.356274      3.510811      3.608955
  H       0.117928      2.836865      5.185967
  H      -0.966415      0.878226      1.219357
  H      -0.855369      2.550738      1.758493
  H      -1.503288      0.130459      3.527441
  H       0.019811      1.041607      3.562121
  H      -3.848437      0.198988      6.121444
  H      -3.062503     -0.386440      4.654091
  H      -2.475029      2.164300      6.263137
  H      -1.379284      0.783228      6.004468
  C      -9.921227      1.227867      6.948252
  C      -8.795360      1.883605      7.719939
  O      -8.835126      3.069439      8.057700
  N      -7.722067      1.050481      7.945589
  C      -6.467127      1.366804      8.483688
  C      -5.474348      0.370668      8.454195
  C      -4.184051      0.650063      8.893913
  C      -3.871999      1.925260      9.351753
  F      -2.582124      2.181649      9.682523
  C      -4.837226      2.938934      9.408535
  C      -4.485655      4.346321      9.789075
  O      -3.677477      4.608399     10.664187
  C      -5.191607      5.470052      8.993457
  C      -5.135289      5.179210      7.517212
  C      -6.278535      4.725951      6.831806
  C      -6.130970      4.142172      5.582640
  N      -4.929969      4.070182      5.001208
  C      -3.840581      4.652448      5.567363
  C      -3.901708      5.195564      6.861104
  C      -6.141512      2.630746      8.993333
  C      -3.707730     -3.153357      9.211032
  C      -3.637743     -2.893493      7.724955
  O      -4.579721     -2.428746      7.081578
  N      -2.435521     -3.228775      7.139950
  C      -2.105988     -3.149496      5.773427
  C      -0.761248     -2.941603      5.423525
  C      -0.386995     -2.883149      4.086771
  C      -1.356436     -3.012897      3.099544
  F      -0.923883     -2.941828      1.810725
  C      -2.709798     -3.223274      3.400866
  C      -3.825716     -3.427584      2.412219
  O      -4.905652     -3.857151      2.794681
  C      -3.669138     -3.000766      0.946974
  C      -4.038270     -1.538545      0.849807
  C      -5.377969     -1.182541      0.544833
  C      -5.716407      0.143729      0.558995
  N      -4.811208      1.090659      0.900394
  C      -3.515117      0.812340      1.296124
  C      -3.122563     -0.552505      1.168311
  C      -3.058272     -3.298255      4.762706
  C      -5.962485     -5.801984     12.412644
  C      -5.861111     -5.990964     10.915818
  O      -4.990491     -6.684142     10.391811
  N      -6.810819     -5.309508     10.181807
  C      -6.927862     -5.310099      8.776844
  C      -6.666027     -6.459114      8.008027
  C      -6.804930     -6.409189      6.624667
  C      -7.185783     -5.222276      6.009399
  F      -7.317149     -5.229615      4.659355
  C      -7.435547     -4.053585      6.740342
  C      -7.699422     -2.704763      6.169467
  O      -8.075139     -1.797747      6.910928
  C      -7.485686     -2.466729      4.683808
  C      -7.188739     -1.032377      4.336832
  C      -8.112459     -0.195810      3.696669
  C      -7.693507      1.084482      3.332617
  N      -6.464548      1.568997      3.547950
  C      -5.574808      0.777665      4.204397
  C      -5.919796     -0.530969      4.613284
  C      -7.313121     -4.135844      8.137156
  H      -9.712159      1.311698      5.870008
  H     -10.026645      0.160648      7.182865
  H     -10.854315      1.759306      7.163582
  H      -7.808478      0.104084      7.558018
  H      -5.700188     -0.621101      8.055711
  H      -3.400182     -0.108028      8.858717
  H      -4.679472      6.403333      9.260824
  H      -6.237456      5.544412      9.330105
  H      -7.257995      4.728243      7.307719
  H      -6.957568      3.665022      5.055463
  H      -3.005102      5.565002      7.359797
  H      -6.919785      3.384901      9.035882
  H      -2.734818     -3.052014      9.710400
  H      -4.430139     -2.465025      9.663587
  H      -4.064800     -4.182640      9.374667
  H      -1.683550     -3.504170      7.766244
  H      -0.005400     -2.827347      6.203262
  H       0.652742     -2.735512      3.794653
  H      -2.649886     -3.173861      0.585918
  H      -4.377587     -3.605439      0.368793
  H      -6.119853     -1.937951      0.295445
  H      -6.709723      0.510509      0.305575
  H      -2.102286     -0.827925      1.422097
  H      -4.100789     -3.484068      5.008248
  H      -4.951760     -5.728614     12.832164
  H      -6.550518     -4.921828     12.703982
  H      -6.436733     -6.695476     12.844563
  H      -7.400444     -4.650406     10.682286
  H      -6.357942     -7.380802      8.495590
  H      -6.626358     -7.291620      6.010005
  H      -8.388366     -2.829479      4.162968
  H      -6.664625     -3.106777      4.328779
  H      -9.121132     -0.535972      3.461356
  H      -8.386807      1.757192      2.816353
  H      -5.196576     -1.170440      5.116856
  H      -7.484817     -3.222152      8.708453
  N      -4.618350      3.951129      2.221427
  N      -5.530727      4.015510      1.230122
  H      -6.484235      3.857147      1.578221
  H      -5.468574      4.877644      0.679902
  H      -5.065102      2.131882      0.863959
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147906379574
  N      -2.788109      4.476152      4.713965
  Mo     -3.721147      3.068041      3.458037
  N      -4.316636      1.318574      4.373997
  C      -3.391037      0.548603      5.198614
  C      -2.195640      1.411158      5.572364
  N      -1.679405      2.084304      4.360479
  C      -0.739169      3.196415      4.637411
  C      -1.458607      4.362417      5.297164
  C      -1.040590      1.127158      3.426626
  C      -1.312430      1.589264      2.006683
  N      -2.742491      1.806176      1.830487
  H      -0.866860      5.281407      5.150063
  H      -1.537494      4.200638      6.386277
  H      -0.334862      3.514138      3.666601
  H       0.107234      2.848899      5.256426
  H      -0.901256      0.870791      1.280169
  H      -0.801978      2.546123      1.813031
  H      -1.482671      0.137463      3.579665
  H       0.039424      1.046739      3.640416
  H      -3.884687      0.219704      6.126950
  H      -3.069197     -0.373734      4.680343
  H      -2.509418      2.185852      6.286145
  H      -1.410835      0.801507      6.057177
  C      -9.993205      1.048455      7.174859
  C      -8.858637      1.760338      7.880417
  O      -8.943900      2.938678      8.235595
  N      -7.733816      0.982785      8.042768
  C      -6.468798      1.358581      8.515917
  C      -5.435140      0.407400      8.439559
  C      -4.142532      0.739620      8.832949
  C      -3.868665      2.023578      9.292089
  F      -2.581114      2.332593      9.586365
  C      -4.871758      2.997295      9.383400
  C      -4.562314      4.414922      9.761445
  O      -3.736095      4.700831     10.612048
  C      -5.270602      5.520120      8.941693
  C      -5.187258      5.213038      7.469081
  C      -6.317257      4.757122      6.763628
  C      -6.146261      4.165878      5.521183
  N      -4.934234      4.088417      4.963381
  C      -3.854989      4.671381      5.547611
  C      -3.940401      5.221352      6.837529
  C      -6.176358      2.635829      9.012871
  C      -3.630996     -3.326688      9.202572
  C      -3.584617     -3.023796      7.724339
  O      -4.531334     -2.528350      7.110830
  N      -2.391900     -3.348456      7.115162
  C      -2.073236     -3.236124      5.748995
  C      -0.726949     -3.037046      5.398127
  C      -0.356043     -2.954394      4.062286
  C      -1.329523     -3.054610      3.076113
  F      -0.899256     -2.964988      1.787714
  C      -2.684396     -3.254911      3.377173
  C      -3.799639     -3.430816      2.383607
  O      -4.885784     -3.858885      2.750714
  C      -3.618896     -2.997566      0.922989
  C      -3.983811     -1.534656      0.829449
  C      -5.316522     -1.170231      0.504519
  C      -5.648280      0.157604      0.521657
  N      -4.743319      1.097848      0.883167
  C      -3.457029      0.810677      1.301509
  C      -3.069068     -0.555560      1.171993
  C      -3.031384     -3.351061      4.738986
  C      -5.855356     -5.733680     12.366773
  C      -5.823114     -5.925800     10.867403
  O      -5.011881     -6.663645     10.309823
  N      -6.785397     -5.219955     10.174346
  C      -6.971542     -5.232761      8.776222
  C      -6.800183     -6.404395      8.016377
  C      -7.002293     -6.369626      6.640363
  C      -7.358305     -5.175629      6.023690
  F      -7.561176     -5.198735      4.682811
  C      -7.520790     -3.985594      6.745022
  C      -7.755769     -2.635647      6.162646
  O      -8.050497     -1.700545      6.906439
  C      -7.543855     -2.416846      4.673180
  C      -7.208617     -0.995683      4.307019
  C      -8.114640     -0.152420      3.650824
  C      -7.675663      1.117821      3.276202
  N      -6.444214      1.589225      3.501367
  C      -5.571232      0.793417      4.175029
  C      -5.933837     -0.509943      4.587768
  C      -7.333709     -4.051704      8.135884
  H      -9.859261      1.157496      6.087124
  H     -10.022814     -0.025814      7.398740
  H     -10.939036      1.522715      7.457608
  H      -7.795085      0.033380      7.659148
  H      -5.634587     -0.592650      8.046978
  H      -3.331680      0.014036      8.764464
  H      -4.768128      6.460432      9.202793
  H      -6.320917      5.592104      9.264651
  H      -7.306406      4.767397      7.217949
  H      -6.963558      3.689236      4.979539
  H      -3.053070      5.592482      7.351307
  H      -6.984530      3.354232      9.091848
  H      -2.648180     -3.249881      9.686703
  H      -4.337453     -2.644522      9.687976
  H      -3.996131     -4.356063      9.342260
  H      -1.635175     -3.644933      7.725851
  H       0.033215     -2.950289      6.177290
  H       0.684656     -2.813826      3.770157
  H      -2.593333     -3.167645      0.579418
  H      -4.315693     -3.599354      0.327847
  H      -6.058223     -1.920101      0.238543
  H      -6.635787      0.531594      0.256570
  H      -2.054370     -0.838326      1.440855
  H      -4.075122     -3.533587      4.984253
  H      -4.825700     -5.688124     12.740994
  H      -6.406012     -4.838203     12.683208
  H      -6.334324     -6.614099     12.820691
  H      -7.322243     -4.531916     10.694665
  H      -6.511565     -7.332188      8.504418
  H      -6.894621     -7.268716      6.033433
  H      -8.464991     -2.751644      4.166424
  H      -6.749160     -3.087703      4.314304
  H      -9.126103     -0.481818      3.411194
  H      -8.355580      1.794645      2.747607
  H      -5.222793     -1.153480      5.103764
  H      -7.436813     -3.122816      8.698963
  N      -4.566480      3.951324      2.187055
  N      -5.479469      3.988319      1.196950
  H      -6.434008      3.860682      1.554022
  H      -5.407385      4.826485      0.612228
  H      -5.041162      2.092611      0.919756
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.145808130744
  N      -2.813208      4.477628      4.762673
  Mo     -3.734213      3.083023      3.481978
  N      -4.291936      1.300803      4.361270
  C      -3.347862      0.534022      5.169806
  C      -2.163719      1.408238      5.549269
  N      -1.670824      2.113939      4.347345
  C      -0.745902      3.233781      4.640793
  C      -1.477710      4.372333      5.332863
  C      -1.029159      1.185033      3.385209
  C      -1.321176      1.676387      1.976701
  N      -2.754752      1.882010      1.823476
  H      -0.901704      5.303553      5.201089
  H      -1.544639      4.185317      6.418670
  H      -0.355665      3.579611      3.673844
  H       0.111514      2.886027      5.244348
  H      -0.911485      0.978366      1.229239
  H      -0.823015      2.642895      1.798988
  H      -1.460792      0.181313      3.523479
  H       0.054205      1.113413      3.585312
  H      -3.829046      0.182882      6.097715
  H      -3.013521     -0.375076      4.635463
  H      -2.482713      2.163238      6.281714
  H      -1.364565      0.802270      6.014303
  C      -9.928111      1.074174      6.991218
  C      -8.786728      1.739819      7.730765
  O      -8.834818      2.918192      8.090789
  N      -7.699568      0.921995      7.939078
  C      -6.449720      1.266398      8.470707
  C      -5.429734      0.296771      8.449419
  C      -4.149582      0.613579      8.892854
  C      -3.877744      1.895606      9.353533
  F      -2.598614      2.190294      9.693278
  C      -4.870432      2.881232      9.406457
  C      -4.554649      4.288718      9.805874
  O      -3.753498      4.557700     10.684836
  C      -5.276661      5.406047      9.022789
  C      -5.204075      5.121616      7.546326
  C      -6.331698      4.656392      6.841818
  C      -6.160756      4.092678      5.585672
  N      -4.951234      4.047371      5.017845
  C      -3.877387      4.636224      5.606632
  C      -3.962169      5.158446      6.907736
  C      -6.161008      2.540609      8.974940
  C      -3.757062     -3.531176      8.953748
  C      -3.635769     -3.138293      7.500906
  O      -4.559980     -2.636935      6.858550
  N      -2.418105     -3.438786      6.931168
  C      -2.055507     -3.271486      5.583948
  C      -0.702616     -3.060896      5.269259
  C      -0.305712     -2.930916      3.944071
  C      -1.259893     -2.992608      2.934058
  F      -0.789812     -2.860408      1.663416
  C      -2.624928     -3.198733      3.205253
  C      -3.756598     -3.339815      2.223728
  O      -4.831711     -3.772619      2.614784
  C      -3.636672     -2.881634      0.765191
  C      -4.007937     -1.419896      0.736766
  C      -5.351241     -1.044105      0.470420
  C      -5.683164      0.282083      0.550471
  N      -4.766198      1.207466      0.920374
  C      -3.470720      0.900516      1.284047
  C      -3.083734     -0.455366      1.088633
  C      -2.989739     -3.344692      4.554273
  C      -6.102199     -5.448585     12.655827
  C      -5.965559     -5.713378     11.173709
  O      -5.127457     -6.486218     10.711191
  N      -6.879451     -5.046803     10.384136
  C      -6.973132     -5.128267      8.979888
  C      -6.741306     -6.332534      8.291711
  C      -6.871363     -6.371754      6.907804
  C      -7.211967     -5.218050      6.211206
  F      -7.368481     -5.330748      4.869415
  C      -7.425863     -3.990327      6.860411
  C      -7.662904     -2.665436      6.210868
  O      -8.025625     -1.713429      6.902560
  C      -7.438433     -2.490930      4.716040
  C      -7.132821     -1.072609      4.318858
  C      -8.061789     -0.254942      3.662667
  C      -7.653486      1.022305      3.275543
  N      -6.431916      1.524060      3.492544
  C      -5.534977      0.749825      4.161543
  C      -5.864553     -0.560347      4.579291
  C      -7.314841     -3.986574      8.261709
  H      -9.755199      1.173561      5.908283
  H     -10.010519      0.003459      7.215155
  H     -10.861331      1.588866      7.243447
  H      -7.776617     -0.024238      7.559679
  H      -5.625342     -0.702781      8.057413
  H      -3.345494     -0.122356      8.863544
  H      -4.773947      6.342678      9.297722
  H      -6.323631      5.467026      9.357860
  H      -7.317180      4.641143      7.304784
  H      -6.973367      3.612479      5.040524
  H      -3.077341      5.534196      7.422249
  H      -6.961164      3.273315      9.011465
  H      -2.803905     -3.462358      9.495886
  H      -4.505100     -2.894231      9.437757
  H      -4.102964     -4.575856      9.013795
  H      -1.687240     -3.767782      7.555924
  H       0.041578     -3.006182      6.066094
  H       0.741213     -2.783904      3.678140
  H      -2.633880     -3.041471      0.367989
  H      -4.362604     -3.467984      0.188634
  H      -6.101104     -1.783686      0.199224
  H      -6.678269      0.665757      0.333102
  H      -2.061169     -0.745211      1.314958
  H      -4.036119     -3.530583      4.773395
  H      -5.100413     -5.385709     13.096234
  H      -6.667348     -4.536776     12.888397
  H      -6.616746     -6.303413     13.120507
  H      -7.445420     -4.331980     10.832289
  H      -6.470520     -7.231171      8.841438
  H      -6.726036     -7.301108      6.356792
  H      -8.347290     -2.857579      4.208526
  H      -6.626821     -3.149405      4.383238
  H      -9.070281     -0.606628      3.440726
  H      -8.353444      1.682014      2.751273
  H      -5.132992     -1.186289      5.091211
  H      -7.467803     -3.034475      8.772628
  N      -4.592834      3.982802      2.228977
  N      -5.519195      4.026744      1.246698
  H      -6.468458      3.853756      1.601288
  H      -5.474639      4.884523      0.688842
  H      -5.058101      2.162338      0.849927
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148601418528
  N      -2.787412      4.459657      4.740804
  Mo     -3.724558      3.065437      3.471396
  N      -4.304938      1.298689      4.366894
  C      -3.370075      0.523117      5.176431
  C      -2.176433      1.386366      5.553580
  N      -1.672447      2.079263      4.348429
  C      -0.735174      3.190382      4.634757
  C      -1.454586      4.343371      5.314825
  C      -1.037384      1.137391      3.396136
  C      -1.322022      1.617031      1.984272
  N      -2.753950      1.832299      1.823010
  H      -0.867016      5.266281      5.175999
  H      -1.526310      4.167157      6.402152
  H      -0.338631      3.523491      3.665939
  H       0.116791      2.837756      5.243159
  H      -0.915449      0.908198      1.245673
  H      -0.815269      2.577447      1.798471
  H      -1.475970      0.141887      3.540227
  H       0.044737      1.058218      3.599721
  H      -3.856388      0.180273      6.103934
  H      -3.046770     -0.391322      4.644509
  H      -2.488935      2.149140      6.280656
  H      -1.385037      0.774208      6.024174
  C      -9.977157      1.110331      7.055227
  C      -8.834465      1.784519      7.784554
  O      -8.900536      2.954526      8.169619
  N      -7.731709      0.978808      7.957718
  C      -6.473551      1.323089      8.469721
  C      -5.454133      0.354248      8.417862
  C      -4.167525      0.663507      8.849317
  C      -3.886328      1.940500      9.322439
  F      -2.602608      2.227993      9.652637
  C      -4.876585      2.928565      9.395005
  C      -4.556337      4.336890      9.793853
  O      -3.738816      4.604762     10.658430
  C      -5.255816      5.456188      8.988358
  C      -5.177166      5.159237      7.513621
  C      -6.308869      4.707380      6.807716
  C      -6.141348      4.128293      5.558788
  N      -4.930962      4.059827      4.995826
  C      -3.850852      4.638799      5.582294
  C      -3.932068      5.173021      6.879032
  C      -6.175000      2.591404      8.984024
  C      -3.669654     -3.382061      9.102523
  C      -3.598001     -3.033612      7.635381
  O      -4.545315     -2.551434      7.011899
  N      -2.393544     -3.337424      7.038031
  C      -2.062336     -3.203714      5.677187
  C      -0.717120     -2.981760      5.336267
  C      -0.341123     -2.878609      4.002898
  C      -1.307864     -2.982133      3.009614
  F      -0.866879     -2.869921      1.726607
  C      -2.662254     -3.207286      3.302415
  C      -3.783751     -3.387750      2.316054
  O      -4.861110     -3.827968      2.694504
  C      -3.632757     -2.953321      0.853192
  C      -4.002734     -1.490970      0.785674
  C      -5.342316     -1.122678      0.492840
  C      -5.675638      0.204457      0.540780
  N      -4.764837      1.138883      0.903655
  C      -3.471691      0.844029      1.290412
  C      -3.083526     -0.517538      1.129214
  C      -3.011256     -3.321700      4.661238
  C      -5.990287     -5.617175     12.511320
  C      -5.889443     -5.831210     11.018027
  O      -5.046300     -6.567856     10.507979
  N      -6.840012     -5.161968     10.274596
  C      -6.966639     -5.201287      8.870542
  C      -6.748952     -6.383876      8.140542
  C      -6.908526     -6.380390      6.758644
  C      -7.265182     -5.205665      6.106393
  F      -7.443163     -5.267957      4.763614
  C      -7.466718     -4.002012      6.797844
  C      -7.712035     -2.663922      6.188061
  O      -8.056026     -1.728029      6.910001
  C      -7.493039     -2.459700      4.696936
  C      -7.176938     -1.037155      4.319918
  C      -8.095469     -0.203784      3.668591
  C      -7.671433      1.071053      3.290441
  N      -6.443203      1.555451      3.507469
  C      -5.557149      0.766887      4.173249
  C      -5.904613     -0.539215      4.588543
  C      -7.326035     -4.039280      8.195362
  H      -9.831586      1.239509      5.971092
  H     -10.030010      0.032659      7.255393
  H     -10.915681      1.597481      7.340426
  H      -7.806712      0.035718      7.563697
  H      -5.657709     -0.641003      8.015988
  H      -3.365613     -0.074455      8.801016
  H      -4.744716      6.389736      9.257508
  H      -6.304765      5.533840      9.314229
  H      -7.296519      4.712734      7.265587
  H      -6.959453      3.656142      5.014537
  H      -3.043545      5.540663      7.393163
  H      -6.973866      3.322863      9.043631
  H      -2.700112     -3.292152      9.610763
  H      -4.405330     -2.733811      9.590940
  H      -4.007419     -4.425559      9.205012
  H      -1.642478     -3.638572      7.653115
  H       0.037579     -2.893521      6.120466
  H       0.698901     -2.719415      3.717919
  H      -2.617331     -3.119212      0.483170
  H      -4.343604     -3.551919      0.271321
  H      -6.088093     -1.868785      0.228075
  H      -6.668481      0.582110      0.302251
  H      -2.064358     -0.803222      1.376809
  H      -4.052321     -3.521233      4.898837
  H      -4.978443     -5.540908     12.926635
  H      -6.572819     -4.728745     12.788506
  H      -6.468948     -6.499865     12.961086
  H      -7.404210     -4.469318     10.758521
  H      -6.464639     -7.298157      8.655895
  H      -6.772208     -7.291078      6.175183
  H      -8.405737     -2.812907      4.186995
  H      -6.686056     -3.119387      4.349404
  H      -9.106289     -0.542412      3.439306
  H      -8.362031      1.741330      2.767339
  H      -5.182927     -1.174762      5.100129
  H      -7.467429     -3.102940      8.737513
  N      -4.570266      3.969428      2.213093
  N      -5.500856      4.011221      1.239584
  H      -6.446959      3.850211      1.605236
  H      -5.455886      4.864121      0.674361
  H      -5.045476      2.128868      0.890745
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148132592422
  N      -2.808532      4.496910      4.720263
  Mo     -3.740469      3.089359      3.465289
  N      -4.313038      1.330370      4.376404
  C      -3.372094      0.563950      5.187567
  C      -2.180574      1.432882      5.553657
  N      -1.684232      2.114958      4.339133
  C      -0.749080      3.233713      4.612222
  C      -1.471368      4.390241      5.288315
  C      -1.050253      1.166239      3.393073
  C      -1.340323      1.635730      1.977506
  N      -2.772735      1.845147      1.820589
  H      -0.889340      5.315550      5.141725
  H      -1.536790      4.219511      6.376972
  H      -0.358243      3.560571      3.638882
  H       0.106665      2.888946      5.219829
  H      -0.933681      0.924194      1.241460
  H      -0.837815      2.596752      1.783366
  H      -1.485704      0.172021      3.547642
  H       0.032519      1.091038      3.594258
  H      -3.852495      0.226482      6.120035
  H      -3.047528     -0.352785      4.661120
  H      -2.491707      2.201248      6.275366
  H      -1.385650      0.826587      6.025704
  C      -9.924181      1.098670      7.022058
  C      -8.803216      1.788047      7.770811
  O      -8.867189      2.975615      8.098182
  N      -7.702665      0.987632      7.980674
  C      -6.447072      1.344908      8.491900
  C      -5.425652      0.378748      8.449167
  C      -4.138330      0.696493      8.869617
  C      -3.858463      1.979508      9.324943
  F      -2.573104      2.274424      9.641151
  C      -4.851340      2.964915      9.393356
  C      -4.532423      4.378088      9.777747
  O      -3.721931      4.654494     10.646234
  C      -5.251713      5.491009      8.980278
  C      -5.182766      5.199884      7.504453
  C      -6.317255      4.741289      6.807994
  C      -6.155689      4.160878      5.558934
  N      -4.949141      4.094962      4.987966
  C      -3.867767      4.681437      5.565342
  C      -3.943359      5.221943      6.859717
  C      -6.151149      2.619683      8.992502
  C      -3.724659     -3.332946      9.139244
  C      -3.639529     -3.036988      7.660931
  O      -4.562041     -2.526038      7.024414
  N      -2.441977     -3.387734      7.076824
  C      -2.098115     -3.278549      5.716959
  C      -0.744014     -3.106974      5.384398
  C      -0.354567     -3.029794      4.053231
  C      -1.318378     -3.102581      3.054528
  F      -0.867379     -3.024760      1.772493
  C      -2.682414     -3.268583      3.339672
  C      -3.799508     -3.413902      2.342450
  O      -4.889696     -3.827838      2.712294
  C      -3.628490     -2.959757      0.886425
  C      -4.000976     -1.497645      0.810175
  C      -5.338586     -1.140238      0.499193
  C      -5.681054      0.184460      0.532589
  N      -4.780927      1.128020      0.895566
  C      -3.486857      0.847599      1.295673
  C      -3.089822     -0.514268      1.150785
  C      -3.045610     -3.366791      4.695723
  C      -5.970236     -5.718865     12.473310
  C      -5.885414     -5.930149     10.978733
  O      -5.048559     -6.668193     10.460529
  N      -6.811849     -5.222390     10.240951
  C      -6.944317     -5.242084      8.837366
  C      -6.719165     -6.409026      8.084555
  C      -6.875650     -6.378948      6.702576
  C      -7.236982     -5.193882      6.072483
  F      -7.396785     -5.223796      4.725969
  C      -7.447328     -4.006290      6.786739
  C      -7.690722     -2.660109      6.197607
  O      -8.040452     -1.734764      6.929689
  C      -7.486078     -2.445102      4.706203
  C      -7.175463     -1.019789      4.335594
  C      -8.100225     -0.189018      3.689745
  C      -7.681937      1.086622      3.309870
  N      -6.454403      1.574831      3.523348
  C      -5.563504      0.790564      4.187156
  C      -5.903888     -0.518459      4.601114
  C      -7.308324     -4.068737      8.183284
  H      -9.749559      1.208881      5.940272
  H      -9.981619      0.024806      7.241484
  H     -10.870922      1.589825      7.271260
  H      -7.769700      0.035690      7.605458
  H      -5.628272     -0.620305      8.057872
  H      -3.335343     -0.039476      8.823208
  H      -4.749844      6.429576      9.248764
  H      -6.299377      5.554297      9.313259
  H      -7.301530      4.739613      7.273618
  H      -6.975484      3.681666      5.023438
  H      -3.053158      5.594712      7.367265
  H      -6.950916      3.350150      9.047273
  H      -2.751406     -3.274513      9.645107
  H      -4.427604     -2.635074      9.607169
  H      -4.113477     -4.354773      9.274017
  H      -1.703546     -3.701800      7.700913
  H       0.007774     -3.039797      6.173350
  H       0.692862     -2.914283      3.774393
  H      -2.606200     -3.123851      0.533260
  H      -4.328758     -3.556147      0.289622
  H      -6.076391     -1.893378      0.231558
  H      -6.673167      0.553030      0.278050
  H      -2.069806     -0.790368      1.404112
  H      -4.095771     -3.524561      4.928578
  H      -4.954677     -5.627099     12.877533
  H      -6.565628     -4.843220     12.762069
  H      -6.424199     -6.613693     12.924209
  H      -7.374135     -4.536160     10.736254
  H      -6.427263     -7.329889      8.583761
  H      -6.728394     -7.276122      6.101126
  H      -8.401549     -2.797978      4.201270
  H      -6.680254     -3.102841      4.350008
  H      -9.110881     -0.530970      3.463862
  H      -8.376949      1.754782      2.789915
  H      -5.177629     -1.154735      5.105569
  H      -7.451523     -3.142217      8.741486
  N      -4.612307      3.966281      2.209371
  N      -5.513758      4.016696      1.205231
  H      -6.474364      3.894575      1.550008
  H      -5.425232      4.857795      0.626686
  H      -5.081616      2.134843      0.898663
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148674439937
  N      -2.794117      4.475425      4.723667
  Mo     -3.730486      3.072204      3.465209
  N      -4.303155      1.311846      4.374490
  C      -3.361043      0.540518      5.179995
  C      -2.168009      1.407689      5.548698
  N      -1.671096      2.095985      4.338071
  C      -0.736646      3.212495      4.615268
  C      -1.458354      4.366429      5.293047
  C      -1.036919      1.151345      3.387929
  C      -1.330484      1.622930      1.975040
  N      -2.764041      1.830135      1.820344
  H      -0.875227      5.291333      5.148649
  H      -1.525319      4.194030      6.381312
  H      -0.344993      3.542196      3.643245
  H       0.118880      2.866075      5.222252
  H      -0.923879      0.913382      1.237140
  H      -0.830025      2.585315      1.782472
  H      -1.470867      0.155331      3.539044
  H       0.046361      1.077108      3.586901
  H      -3.840287      0.198204      6.111307
  H      -3.037591     -0.373427      4.647636
  H      -2.478807      2.172667      6.274180
  H      -1.373338      0.798772      6.017936
  C      -9.930153      1.119476      7.003409
  C      -8.799928      1.797260      7.748595
  O      -8.862611      2.977436      8.102214
  N      -7.704070      0.989301      7.951970
  C      -6.449770      1.337175      8.471640
  C      -5.431529      0.366777      8.433177
  C      -4.146128      0.678662      8.865188
  C      -3.865326      1.959322      9.327870
  F      -2.581977      2.248319      9.657696
  C      -4.855327      2.948263      9.391408
  C      -4.535229      4.359096      9.782125
  O      -3.721309      4.631629     10.648673
  C      -5.244080      5.475169      8.979819
  C      -5.172115      5.179088      7.504908
  C      -6.306363      4.723047      6.806032
  C      -6.143779      4.142430      5.557229
  N      -4.936203      4.074779      4.988393
  C      -3.854570      4.657909      5.568115
  C      -3.930695      5.196075      6.863486
  C      -6.152753      2.608934      8.978585
  C      -3.721667     -3.355760      9.134083
  C      -3.651541     -3.038867      7.659657
  O      -4.600254     -2.571662      7.027294
  N      -2.440016     -3.332215      7.072080
  C      -2.101148     -3.206558      5.712294
  C      -0.754290     -2.981183      5.380387
  C      -0.367596     -2.886232      4.049552
  C      -1.326442     -2.999021      3.049782
  F      -0.878163     -2.895282      1.768612
  C      -2.682163     -3.224014      3.333645
  C      -3.791818     -3.410243      2.335490
  O      -4.870868     -3.856026      2.701796
  C      -3.624667     -2.966777      0.876615
  C      -4.000137     -1.505981      0.803392
  C      -5.339496     -1.144988      0.501712
  C      -5.678941      0.180730      0.541933
  N      -4.774200      1.120702      0.904292
  C      -3.479907      0.834804      1.296394
  C      -3.085937     -0.526528      1.144462
  C      -3.042654     -3.333108      4.689898
  C      -5.959959     -5.704507     12.476961
  C      -5.874392     -5.901883     10.980596
  O      -5.036061     -6.633703     10.455675
  N      -6.820880     -5.212533     10.251262
  C      -6.960925     -5.236550      8.848066
  C      -6.750623     -6.410341      8.101909
  C      -6.917911     -6.388935      6.721108
  C      -7.275064     -5.205093      6.085934
  F      -7.453508     -5.246730      4.742290
  C      -7.469838     -4.010242      6.793634
  C      -7.711178     -2.664658      6.200358
  O      -8.039302     -1.733059      6.935062
  C      -7.495007     -2.447349      4.710922
  C      -7.177901     -1.022799      4.342432
  C      -8.099557     -0.186821      3.698827
  C      -7.676294      1.087688      3.320047
  N      -6.445819      1.569379      3.529785
  C      -5.557062      0.779591      4.190274
  C      -5.903602     -0.526931      4.606327
  C      -7.320574     -4.064900      8.189599
  H      -9.776412      1.263052      5.922181
  H      -9.976044      0.039406      7.191612
  H     -10.875472      1.596374      7.283987
  H      -7.776719      0.040414      7.570475
  H      -5.635424     -0.631149      8.038755
  H      -3.345075     -0.060429      8.824230
  H      -4.736350      6.411018      9.247107
  H      -6.292030      5.547312      9.310147
  H      -7.291554      4.724704      7.269546
  H      -6.963536      3.665966      5.019267
  H      -3.040511      5.566573      7.372662
  H      -6.950828      3.341869      9.029181
  H      -2.750746     -3.263645      9.639161
  H      -4.451521     -2.692317      9.611012
  H      -4.068135     -4.394107      9.257557
  H      -1.688470     -3.616621      7.694564
  H      -0.006189     -2.884568      6.169868
  H       0.674230     -2.726047      3.771826
  H      -2.602367     -3.126718      0.521958
  H      -4.323263     -3.568035      0.282719
  H      -6.080545     -1.895602      0.236288
  H      -6.672030      0.552866      0.296001
  H      -2.065805     -0.806481      1.394827
  H      -4.085499     -3.532993      4.921113
  H      -4.946607     -5.571448     12.874986
  H      -6.590724     -4.857601     12.776316
  H      -6.371402     -6.621337     12.924762
  H      -7.383500     -4.528394     10.748875
  H      -6.463460     -7.330808      8.604666
  H      -6.784671     -7.291822      6.124963
  H      -8.410346     -2.794336      4.201578
  H      -6.691061     -3.107382      4.356079
  H      -9.111992     -0.523974      3.474406
  H      -8.368992      1.759431      2.801638
  H      -5.179709     -1.165013      5.111489
  H      -7.453473     -3.134211      8.743406
  N      -4.592885      3.960291      2.207371
  N      -5.525384      3.989651      1.233526
  H      -6.470355      3.832298      1.604582
  H      -5.482296      4.836868      0.659447
  H      -5.056455      2.110712      0.901179
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148140328030
  N      -2.787660      4.461476      4.743387
  Mo     -3.724341      3.074027      3.466724
  N      -4.293037      1.298591      4.352765
  C      -3.351769      0.520929      5.153024
  C      -2.160283      1.386248      5.531951
  N      -1.663412      2.089971      4.330308
  C      -0.730635      3.202722      4.621767
  C      -1.453055      4.346553      5.312788
  C      -1.028288      1.158096      3.368027
  C      -1.322642      1.645600      1.961114
  N      -2.756292      1.854752      1.808512
  H      -0.869904      5.273030      5.179268
  H      -1.520966      4.161866      6.398925
  H      -0.338914      3.545130      3.654222
  H       0.125210      2.849833      5.224590
  H      -0.916741      0.943055      1.216057
  H      -0.821409      2.609648      1.778804
  H      -1.461511      0.158221      3.507002
  H       0.055393      1.083144      3.565119
  H      -3.833329      0.168535      6.079677
  H      -3.025712     -0.387191      4.612236
  H      -2.473591      2.142431      6.265588
  H      -1.364779      0.774082      5.995608
  C      -9.999014      1.042522      7.171725
  C      -8.832811      1.710572      7.868484
  O      -8.899788      2.864516      8.299406
  N      -7.713809      0.915854      7.972998
  C      -6.444023      1.263535      8.452413
  C      -5.413369      0.310493      8.348096
  C      -4.118926      0.628539      8.750113
  C      -3.841672      1.897979      9.245493
  F      -2.553236      2.195690      9.546305
  C      -4.842557      2.870366      9.368023
  C      -4.531382      4.273607      9.790787
  O      -3.700620      4.533117     10.645121
  C      -5.243155      5.401382      9.008223
  C      -5.171898      5.127590      7.528695
  C      -6.304908      4.681558      6.820800
  C      -6.139360      4.115136      5.565636
  N      -4.929595      4.052868      5.000208
  C      -3.849824      4.629827      5.588909
  C      -3.929085      5.152467      6.890223
  C      -6.147323      2.523815      8.986624
  C      -3.660789     -3.410125      9.067763
  C      -3.580626     -3.035492      7.607516
  O      -4.529518     -2.557937      6.982679
  N      -2.372053     -3.326613      7.011813
  C      -2.039215     -3.180542      5.652884
  C      -0.695654     -2.945624      5.313890
  C      -0.320774     -2.828720      3.981191
  C      -1.286725     -2.932827      2.986904
  F      -0.844512     -2.807648      1.705472
  C      -2.639542     -3.172571      3.278448
  C      -3.764452     -3.356939      2.296491
  O      -4.834836     -3.810235      2.679205
  C      -3.625855     -2.928166      0.830806
  C      -4.000726     -1.466957      0.767991
  C      -5.343899     -1.101226      0.486820
  C      -5.680198      0.225245      0.540652
  N      -4.769019      1.160116      0.900633
  C      -3.472818      0.866734      1.276337
  C      -3.081593     -0.492410      1.106888
  C      -2.986416     -3.298250      4.636276
  C      -6.188587     -5.511015     12.590624
  C      -6.022392     -5.742383     11.105960
  O      -5.136232     -6.458639     10.641456
  N      -6.960639     -5.112304     10.314646
  C      -7.022048     -5.167783      8.906841
  C      -6.747783     -6.352616      8.200188
  C      -6.851171     -6.367375      6.813030
  C      -7.206755     -5.208062      6.133207
  F      -7.330599     -5.290821      4.785593
  C      -7.460190     -4.000687      6.802025
  C      -7.707261     -2.672604      6.170407
  O      -8.088009     -1.735458      6.872654
  C      -7.453269     -2.478483      4.683400
  C      -7.148649     -1.054656      4.302453
  C      -8.070535     -0.230530      3.644165
  C      -7.654851      1.046971      3.264989
  N      -6.431290      1.541789      3.486275
  C      -5.542322      0.761298      4.158006
  C      -5.881739     -0.546022      4.575116
  C      -7.376864     -4.020870      8.204358
  H      -9.930194      1.249445      6.092108
  H     -10.003703     -0.046978      7.300485
  H     -10.931975      1.475903      7.548110
  H      -7.794003     -0.019252      7.561311
  H      -5.614587     -0.679402      7.931905
  H      -3.308127     -0.096561      8.663444
  H      -4.734358      6.333138      9.287932
  H      -6.289869      5.469128      9.343381
  H      -7.290959      4.678217      7.282101
  H      -6.957339      3.645040      5.019499
  H      -3.039835      5.516335      7.405726
  H      -6.954707      3.241321      9.088159
  H      -2.695319     -3.323886      9.584316
  H      -4.403239     -2.774217      9.562130
  H      -3.992689     -4.457647      9.150600
  H      -1.621773     -3.631364      7.625975
  H       0.058144     -2.857371      6.098951
  H       0.717892     -2.658703      3.697443
  H      -2.614416     -3.092369      0.451175
  H      -4.341185     -3.529158      0.256861
  H      -6.089476     -1.848417      0.224750
  H      -6.675283      0.601795      0.309777
  H      -2.060418     -0.776272      1.347682
  H      -4.025699     -3.506067      4.872153
  H      -5.201372     -5.327231     13.031816
  H      -6.862642     -4.679314     12.834105
  H      -6.588914     -6.428929     13.045741
  H      -7.559906     -4.425899     10.764070
  H      -6.465742     -7.255400      8.736644
  H      -6.672343     -7.281460      6.246572
  H      -8.348646     -2.848178      4.154477
  H      -6.629066     -3.128269      4.360610
  H      -9.078223     -0.577195      3.412973
  H      -8.348151      1.710259      2.736559
  H      -5.157581     -1.173791      5.092846
  H      -7.560498     -3.082554      8.730232
  N      -4.573042      3.989435      2.216401
  N      -5.526199      4.019911      1.264790
  H      -6.461827      3.843923      1.649653
  H      -5.504567      4.872030      0.697306
  H      -5.068060      2.141575      0.911551
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148724456671
  N      -2.790906      4.467635      4.734348
  Mo     -3.727592      3.071018      3.468193
  N      -4.298952      1.305303      4.368601
  C      -3.357764      0.530947      5.172107
  C      -2.164755      1.396746      5.544976
  N      -1.667229      2.091375      4.338265
  C      -0.733543      3.206242      4.621573
  C      -1.455844      4.356095      5.304355
  C      -1.032454      1.152023      3.383307
  C      -1.325779      1.630316      1.972969
  N      -2.759526      1.837359      1.818638
  H      -0.872723      5.281701      5.164654
  H      -1.523724      4.178745      6.391751
  H      -0.341412      3.541074      3.651508
  H       0.121898      2.857242      5.227227
  H      -0.918742      0.924022      1.232160
  H      -0.825592      2.593771      1.785007
  H      -1.466461      0.154788      3.528715
  H       0.050861      1.076991      3.582113
  H      -3.838131      0.184956      6.101594
  H      -3.033937     -0.380696      4.636237
  H      -2.476284      2.158220      6.273822
  H      -1.370166      0.785923      6.011989
  C      -9.970776      1.109011      7.054382
  C      -8.826864      1.778920      7.785544
  O      -8.887713      2.951857      8.162910
  N      -7.726274      0.970476      7.959276
  C      -6.466257      1.313232      8.468240
  C      -5.448453      0.342917      8.412875
  C      -4.159480      0.651129      8.837706
  C      -3.874568      1.927713      9.309462
  F      -2.588653      2.213548      9.632040
  C      -4.863699      2.916404      9.388529
  C      -4.541004      4.323739      9.789158
  O      -3.721982      4.589259     10.653055
  C      -5.246442      5.445785      8.992432
  C      -5.172984      5.156755      7.516193
  C      -6.306322      4.704391      6.813413
  C      -6.141785      4.129108      5.562352
  N      -4.933107      4.063635      4.995422
  C      -3.852316      4.644314      5.579009
  C      -3.930434      5.176073      6.876864
  C      -6.164274      2.580769      8.982759
  C      -3.693334     -3.370801      9.107397
  C      -3.616630     -3.033124      7.637991
  O      -4.561106     -2.552689      7.008929
  N      -2.408500     -3.335061      7.047227
  C      -2.071395     -3.206538      5.687421
  C      -0.723887     -2.989755      5.352073
  C      -0.341281     -2.891726      4.020236
  C      -1.303847     -2.994885      3.022841
  F      -0.856786     -2.890839      1.741184
  C      -2.660165     -3.213833      3.310182
  C      -3.776436     -3.395538      2.318256
  O      -4.854356     -3.838587      2.691256
  C      -3.618991     -2.955130      0.857406
  C      -3.994974     -1.494001      0.789612
  C      -5.336825     -1.132793      0.498256
  C      -5.677350      0.192520      0.546486
  N      -4.770813      1.131453      0.907133
  C      -3.474849      0.844326      1.291018
  C      -3.079924     -0.515463      1.130075
  C      -3.016280     -3.323299      4.667417
  C      -6.002310     -5.618828     12.507199
  C      -5.898634     -5.823562     11.012930
  O      -5.035758     -6.534904     10.499579
  N      -6.860390     -5.169247     10.271456
  C      -6.981555     -5.204287      8.866450
  C      -6.751904     -6.382816      8.133818
  C      -6.903456     -6.375745      6.751101
  C      -7.263923     -5.200817      6.101177
  F      -7.428348     -5.257358      4.756390
  C      -7.476650     -4.000976      6.795401
  C      -7.719268     -2.661792      6.187679
  O      -8.064156     -1.726622      6.910399
  C      -7.486876     -2.454689      4.699409
  C      -7.170703     -1.031510      4.325467
  C      -8.090030     -0.197789      3.675596
  C      -7.666757      1.077334      3.298283
  N      -6.438173      1.561345      3.514151
  C      -5.551561      0.772775      4.179138
  C      -5.898339     -0.533741      4.594194
  C      -7.343731     -4.041969      8.193582
  H      -9.848739      1.283698      5.973722
  H     -10.001015      0.023923      7.214092
  H     -10.912499      1.568459      7.373727
  H      -7.804706      0.025895      7.568682
  H      -5.655836     -0.652419      8.013363
  H      -3.358582     -0.087569      8.785505
  H      -4.736502      6.379006      9.264842
  H      -6.294372      5.519070      9.322622
  H      -7.292166      4.704357      7.275439
  H      -6.960633      3.655243      5.020731
  H      -3.040916      5.543912      7.389116
  H      -6.962056      3.313093      9.046384
  H      -2.723130     -3.292241      9.616165
  H      -4.419656     -2.708689      9.591435
  H      -4.046906     -4.408546      9.215862
  H      -1.659489     -3.632325      7.666736
  H       0.027521     -2.901728      6.139451
  H       0.700698     -2.737409      3.739731
  H      -2.600442     -3.116658      0.493716
  H      -4.323862     -3.555123      0.269802
  H      -6.078945     -1.882973      0.234631
  H      -6.672698      0.564896      0.310092
  H      -2.058624     -0.795541      1.374686
  H      -4.059565     -3.516693      4.900880
  H      -4.997515     -5.443703     12.910803
  H      -6.666398     -4.793496     12.794888
  H      -6.382525     -6.546403     12.960082
  H      -7.441082     -4.492104     10.757787
  H      -6.463053     -7.296501      8.647974
  H      -6.756010     -7.282928      6.164904
  H      -8.395299     -2.808400      4.182057
  H      -6.676382     -3.113342      4.357864
  H      -9.100911     -0.536439      3.446711
  H      -8.357851      1.747687      2.775947
  H      -5.176424     -1.169813      5.104776
  H      -7.490686     -3.107655      8.737567
  N      -4.583995      3.971616      2.213440
  N      -5.529724      3.997396      1.253307
  H      -6.468532      3.829099      1.634440
  H      -5.501164      4.846046      0.680610
  H      -5.061253      2.118755      0.918021
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148665381957
  N      -2.795695      4.483371      4.706896
  Mo     -3.733233      3.076711      3.453788
  N      -4.293270      1.315671      4.368567
  C      -3.342978      0.547001      5.166841
  C      -2.151273      1.418333      5.529595
  N      -1.663429      2.108731      4.316709
  C      -0.732920      3.229512      4.589059
  C      -1.456825      4.380123      5.270076
  C      -1.029972      1.167133      3.363244
  C      -1.334729      1.637106      1.952150
  N      -2.770296      1.835739      1.806508
  H      -0.878636      5.307704      5.123056
  H      -1.517995      4.207404      6.358620
  H      -0.347508      3.560819      3.615072
  H       0.127270      2.887503      5.191973
  H      -0.928675      0.929862      1.211693
  H      -0.841203      2.602456      1.756459
  H      -1.457900      0.168684      3.517104
  H       0.054880      1.098594      3.555639
  H      -3.814816      0.201480      6.100743
  H      -3.018789     -0.364240      4.630348
  H      -2.461127      2.181817      6.257037
  H      -1.351987      0.812116      5.994470
  C      -9.904567      1.075589      7.058025
  C      -8.769535      1.762257      7.787517
  O      -8.840914      2.939742      8.148527
  N      -7.662263      0.965535      7.972110
  C      -6.405575      1.324580      8.478268
  C      -5.378301      0.364311      8.426676
  C      -4.091273      0.688470      8.844607
  C      -3.817848      1.971285      9.305560
  F      -2.533549      2.272624      9.620117
  C      -4.816851      2.950117      9.382465
  C      -4.506971      4.363131      9.773570
  O      -3.685089      4.641236     10.630745
  C      -5.227290      5.474786      8.975087
  C      -5.162378      5.179124      7.499701
  C      -6.298732      4.720217      6.806097
  C      -6.140348      4.140096      5.556448
  N      -4.935242      4.075670      4.981958
  C      -3.852690      4.662431      5.556336
  C      -3.924306      5.200258      6.852072
  C      -6.115501      2.598261      8.984390
  C      -3.751865     -3.361259      9.119966
  C      -3.678098     -3.041240      7.646559
  O      -4.635313     -2.603559      7.005784
  N      -2.454817     -3.302702      7.068033
  C      -2.109491     -3.170169      5.710563
  C      -0.765894     -2.914164      5.387597
  C      -0.372483     -2.810641      4.059322
  C      -1.321753     -2.945232      3.053085
  F      -0.867377     -2.829841      1.775030
  C      -2.673891     -3.201090      3.328000
  C      -3.774092     -3.408868      2.323493
  O      -4.847279     -3.872668      2.684542
  C      -3.607278     -2.965197      0.864621
  C      -3.991721     -1.506718      0.793098
  C      -5.334682     -1.153407      0.498120
  C      -5.682627      0.169970      0.544716
  N      -4.781879      1.114421      0.904954
  C      -3.483393      0.836162      1.287620
  C      -3.081850     -0.522362      1.131402
  C      -3.040739     -3.318191      4.681804
  C      -6.089183     -5.729311     12.511052
  C      -5.970452     -5.921488     11.016380
  O      -5.111630     -6.641380     10.508034
  N      -6.907646     -5.240529     10.267768
  C      -7.008733     -5.257144      8.860883
  C      -6.775674     -6.427172      8.115881
  C      -6.907473     -6.400744      6.731347
  C      -7.251884     -5.215340      6.092064
  F      -7.398650     -5.252975      4.744543
  C      -7.467140     -4.023539      6.799150
  C      -7.696765     -2.676042      6.205457
  O      -8.054919     -1.750475      6.933846
  C      -7.466300     -2.457071      4.718447
  C      -7.158786     -1.029864      4.351841
  C      -8.086970     -0.198055      3.712143
  C      -7.671093      1.078316      3.331578
  N      -6.441413      1.565176      3.535030
  C      -5.546525      0.779476      4.192250
  C      -5.886090     -0.527844      4.611489
  C      -7.353685     -4.083537      8.198303
  H      -9.793780      1.264084      5.978509
  H      -9.912447     -0.011295      7.207573
  H     -10.853332      1.513456      7.387101
  H      -7.730441      0.016668      7.589917
  H      -5.576668     -0.635442      8.034178
  H      -3.283166     -0.042365      8.793920
  H      -4.722887      6.413370      9.239025
  H      -6.273483      5.541555      9.312031
  H      -7.281826      4.719488      7.273983
  H      -6.961333      3.661387      5.022403
  H      -3.032804      5.573420      7.356974
  H      -6.920455      3.322671      9.046414
  H      -2.787086     -3.247763      9.632391
  H      -4.499957     -2.714800      9.592044
  H      -4.075506     -4.407416      9.240366
  H      -1.700939     -3.567993      7.696092
  H      -0.025557     -2.800360      6.182095
  H       0.667227     -2.626471      3.788629
  H      -2.583607     -3.118491      0.511307
  H      -4.301556     -3.570665      0.269910
  H      -6.072193     -1.908056      0.234302
  H      -6.679423      0.536577      0.305777
  H      -2.058792     -0.796494      1.376161
  H      -4.080440     -3.540363      4.905951
  H      -5.092108     -5.527790     12.922313
  H      -6.778993     -4.926780     12.801932
  H      -6.441536     -6.672251     12.954268
  H      -7.488780     -4.563707     10.753965
  H      -6.499866     -7.349200      8.622216
  H      -6.757333     -7.301060      6.135341
  H      -8.373021     -2.812723      4.199520
  H      -6.652724     -3.109606      4.372441
  H      -9.098806     -0.539832      3.491939
  H      -8.368965      1.746769      2.815847
  H      -5.157461     -1.162292      5.114428
  H      -7.503553     -3.155676      8.752512
  N      -4.604974      3.963129      2.199736
  N      -5.554885      3.979999      1.241793
  H      -6.491317      3.811144      1.629112
  H      -5.531394      4.826645      0.665785
  H      -5.080292      2.104802      0.902198
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148742497053
  N      -2.789902      4.476338      4.725217
  Mo     -3.727400      3.078408      3.462922
  N      -4.294018      1.315324      4.369247
  C      -3.347592      0.540100      5.165445
  C      -2.154452      1.406354      5.535180
  N      -1.661697      2.100612      4.326526
  C      -0.729428      3.218196      4.606372
  C      -1.452721      4.367010      5.291448
  C      -1.028164      1.161856      3.370254
  C      -1.330380      1.637739      1.960262
  N      -2.765361      1.839742      1.813959
  H      -0.872121      5.294091      5.150889
  H      -1.517151      4.188648      6.378898
  H      -0.340964      3.553382      3.634918
  H       0.128592      2.871592      5.209786
  H      -0.924902      0.932395      1.217645
  H      -0.834809      2.602855      1.768555
  H      -1.457769      0.163497      3.519683
  H       0.056318      1.090785      3.563903
  H      -3.822700      0.191043      6.096443
  H      -3.024780     -0.369257      4.625131
  H      -2.464105      2.167569      6.265090
  H      -1.358125      0.795828      5.999530
  C      -9.968740      1.149543      7.004831
  C      -8.824183      1.807230      7.745949
  O      -8.878211      2.980217      8.124171
  N      -7.729903      0.990645      7.921748
  C      -6.469661      1.322537      8.438110
  C      -5.457024      0.347460      8.377071
  C      -4.167170      0.645529      8.805911
  C      -3.875781      1.917312      9.285962
  F      -2.588461      2.194155      9.610538
  C      -4.859577      2.910605      9.371205
  C      -4.529282      4.314105      9.779570
  O      -3.709592      4.570301     10.645595
  C      -5.232227      5.444486      8.992325
  C      -5.163535      5.164740      7.514114
  C      -6.299561      4.717212      6.812659
  C      -6.138886      4.143160      5.560545
  N      -4.931726      4.075538      4.990850
  C      -3.848907      4.654541      5.572468
  C      -3.922991      5.184871      6.871152
  C      -6.161895      2.584291      8.963322
  C      -3.718029     -3.388688      9.129728
  C      -3.643992     -3.057733      7.658669
  O      -4.594256     -2.593819      7.026211
  N      -2.429705     -3.340730      7.071570
  C      -2.090248     -3.206729      5.712865
  C      -0.744513     -2.972037      5.383183
  C      -0.357322     -2.868356      4.053124
  C      -1.314790     -2.981742      3.052045
  F      -0.865150     -2.870861      1.771923
  C      -2.669761     -3.215452      3.333909
  C      -3.779528     -3.403644      2.335790
  O      -4.855103     -3.856997      2.702704
  C      -3.617225     -2.959608      0.876201
  C      -3.996461     -1.499772      0.804174
  C      -5.339533     -1.143717      0.513491
  C      -5.684061      0.180507      0.558694
  N      -4.780222      1.123405      0.915012
  C      -3.480784      0.842665      1.293581
  C      -3.082825     -0.516996      1.137056
  C      -3.030259     -3.333441      4.689218
  C      -5.994501     -5.672635     12.505554
  C      -5.901209     -5.879191     11.011050
  O      -5.048258     -6.601048     10.495612
  N      -6.849508     -5.204159     10.271096
  C      -6.970048     -5.228710      8.865929
  C      -6.742288     -6.401192      8.123158
  C      -6.892642     -6.381423      6.740352
  C      -7.249966     -5.200332      6.100279
  F      -7.411629     -5.243708      4.754600
  C      -7.460750     -4.006267      6.804826
  C      -7.699571     -2.661941      6.207848
  O      -8.042536     -1.731434      6.937254
  C      -7.477833     -2.447313      4.718812
  C      -7.165518     -1.022023      4.349094
  C      -8.093177     -0.185609      3.714572
  C      -7.673326      1.089119      3.332731
  N      -6.441417      1.571749      3.534011
  C      -5.547860      0.782197      4.188483
  C      -5.889887     -0.525629      4.603960
  C      -7.328667     -4.059527      8.202556
  H      -9.863860      1.369624      5.930825
  H      -9.983706      0.058924      7.122452
  H     -10.912282      1.584568      7.352537
  H      -7.811980      0.048306      7.526572
  H      -5.668708     -0.643383      7.969285
  H      -3.370390     -0.096955      8.748826
  H      -4.718467      6.373940      9.270153
  H      -6.279312      5.518797      9.324898
  H      -7.284346      4.717476      7.276953
  H      -6.959979      3.671241      5.020718
  H      -3.031603      5.550136      7.382005
  H      -6.955636      3.320298      9.031968
  H      -2.748041     -3.304349      9.637992
  H      -4.447134     -2.727943      9.611580
  H      -4.067522     -4.427423      9.242685
  H      -1.677771     -3.625760      7.693308
  H       0.002316     -2.875087      6.173822
  H       0.683859     -2.701261      3.777018
  H      -2.596109     -3.118189      0.518371
  H      -4.317102     -3.561861      0.284770
  H      -6.079591     -1.897029      0.252874
  H      -6.680566      0.549146      0.321786
  H      -2.059836     -0.793339      1.379232
  H      -4.071968     -3.540583      4.918737
  H      -4.996025     -5.433002     12.892822
  H      -6.704351     -4.890451     12.803185
  H      -6.303565     -6.622110     12.966501
  H      -7.424420     -4.524662     10.760989
  H      -6.455636     -7.319668      8.629895
  H      -6.746212     -7.283765      6.146470
  H      -8.389387     -2.799309      4.205945
  H      -6.669416     -3.104418      4.369341
  H      -9.107602     -0.522817      3.498956
  H      -8.370536      1.760905      2.820415
  H      -5.162023     -1.163704      5.103699
  H      -7.474185     -3.129603      8.754515
  N      -4.594008      3.971927      2.210264
  N      -5.542521      3.992730      1.250599
  H      -6.480210      3.827596      1.636678
  H      -5.514306      4.838831      0.673909
  H      -5.074883      2.115785      0.914246
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148636370740
  N      -2.792771      4.474334      4.727963
  Mo     -3.730671      3.077588      3.462819
  N      -4.299687      1.312870      4.365830
  C      -3.355261      0.536958      5.163809
  C      -2.162209      1.403013      5.536630
  N      -1.666270      2.099200      4.330156
  C      -0.734061      3.215205      4.613073
  C      -1.457347      4.363533      5.297201
  C      -1.031213      1.161411      3.373796
  C      -1.331083      1.637203      1.963891
  N      -2.766081      1.839864      1.814980
  H      -0.875430      5.289961      5.158001
  H      -1.524402      4.185133      6.384467
  H      -0.343436      3.551086      3.642747
  H       0.122617      2.867381      5.217687
  H      -0.924802      0.931294      1.222270
  H      -0.834677      2.602046      1.773011
  H      -1.461375      0.163041      3.521039
  H       0.052933      1.089772      3.569318
  H      -3.832781      0.186858      6.093275
  H      -3.031260     -0.371654      4.623121
  H      -2.473490      2.163310      6.266824
  H      -1.366924      0.791804      6.002023
  C      -9.949422      1.095989      7.034681
  C      -8.811480      1.777834      7.763989
  O      -8.875176      2.957928      8.118160
  N      -7.713831      0.971671      7.963042
  C      -6.459078      1.320140      8.480979
  C      -5.442775      0.347316      8.449422
  C      -4.157717      0.658796      8.883240
  C      -3.875127      1.940867      9.341319
  F      -2.592420      2.228178      9.675275
  C      -4.863263      2.932149      9.397915
  C      -4.542356      4.342717      9.788310
  O      -3.728630      4.614840     10.655179
  C      -5.248889      5.459838      8.985324
  C      -5.174211      5.165694      7.510087
  C      -6.307884      4.714450      6.807185
  C      -6.143791      4.138860      5.556315
  N      -4.935221      4.071894      4.989381
  C      -3.853835      4.651495      5.572983
  C      -3.931418      5.182813      6.871152
  C      -6.160223      2.593614      8.982647
  C      -3.673830     -3.362696      9.123672
  C      -3.596000     -3.023945      7.654656
  O      -4.533493     -2.525059      7.029597
  N      -2.395156     -3.345543      7.059427
  C      -2.060849     -3.223010      5.698624
  C      -0.711414     -3.024791      5.359571
  C      -0.330941     -2.933191      4.026811
  C      -1.297237     -3.025014      3.031952
  F      -0.850357     -2.933049      1.749272
  C      -2.655896     -3.225422      3.322810
  C      -3.776972     -3.398581      2.334363
  O      -4.856145     -3.835294      2.711032
  C      -3.622967     -2.958019      0.872772
  C      -4.001289     -1.497302      0.804041
  C      -5.346035     -1.139784      0.521683
  C      -5.688980      0.184887      0.568125
  N      -4.782120      1.126956      0.919706
  C      -3.482239      0.844028      1.293938
  C      -3.085552     -0.515548      1.133874
  C      -3.009955     -3.328479      4.681198
  C      -6.003267     -5.632112     12.485656
  C      -5.905977     -5.833742     10.990578
  O      -5.034080     -6.530020     10.471646
  N      -6.878968     -5.190164     10.254584
  C      -6.997767     -5.217316      8.848831
  C      -6.765827     -6.392244      8.111348
  C      -6.914738     -6.379055      6.728350
  C      -7.274975     -5.201282      6.083417
  F      -7.435626     -5.251016      4.737857
  C      -7.489557     -4.004846      6.782716
  C      -7.730197     -2.663143      6.180514
  O      -8.065290     -1.728628      6.908721
  C      -7.489171     -2.448676      4.694781
  C      -7.172180     -1.023914      4.327002
  C      -8.094280     -0.187301      3.684715
  C      -7.671104      1.087383      3.306113
  N      -6.440843      1.569593      3.516787
  C      -5.552809      0.780247      4.179012
  C      -5.898314     -0.527585      4.591763
  C      -7.359162     -4.052092      8.180962
  H      -9.840063      1.288012      5.955723
  H      -9.960372      0.008683      7.181013
  H     -10.896529      1.535398      7.366758
  H      -7.789392      0.020185      7.588448
  H      -5.648510     -0.653296      8.062718
  H      -3.358504     -0.082521      8.849922
  H      -4.739905      6.394604      9.254127
  H      -6.297080      5.534009      9.314531
  H      -7.294117      4.716935      7.268250
  H      -6.963260      3.666450      5.014522
  H      -3.041656      5.550196      7.383318
  H      -6.957592      3.327476      9.030057
  H      -2.699961     -3.306276      9.628430
  H      -4.383244     -2.685540      9.611852
  H      -4.049734     -4.392666      9.231995
  H      -1.648510     -3.653928      7.676371
  H       0.043128     -2.946086      6.144964
  H       0.712424     -2.793947      3.743562
  H      -2.605345     -3.119412      0.506875
  H      -4.328776     -3.558912      0.287255
  H      -6.088245     -1.892278      0.264883
  H      -6.686394      0.554742      0.336618
  H      -2.061793     -0.792615      1.370855
  H      -4.054910     -3.509604      4.917675
  H      -5.006734     -5.388911     12.875217
  H      -6.716104     -4.851516     12.781267
  H      -6.312903     -6.581894     12.945478
  H      -7.466468     -4.521621     10.744673
  H      -6.477481     -7.308183      8.621828
  H      -6.765207     -7.283268      6.138120
  H      -8.395870     -2.799267      4.172313
  H      -6.677845     -3.106640      4.353623
  H      -9.106984     -0.524390      3.461236
  H      -8.363740      1.759044      2.787508
  H      -5.174184     -1.165864      5.096475
  H      -7.507061     -3.120378      8.729088
  N      -4.587773      3.977505      2.207033
  N      -5.543832      3.992278      1.256696
  H      -6.477807      3.825436      1.650092
  H      -5.523596      4.836043      0.676455
  H      -5.074411      2.111818      0.933297
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148787218441
  N      -2.788148      4.472980      4.726271
  Mo     -3.726503      3.073913      3.464247
  N      -4.297097      1.311723      4.371227
  C      -3.353490      0.537382      5.171816
  C      -2.159714      1.403065      5.541897
  N      -1.663703      2.095323      4.333268
  C      -0.730189      3.211403      4.613338
  C      -1.452464      4.362148      5.295356
  C      -1.029486      1.154411      3.379458
  C      -1.327129      1.628838      1.968370
  N      -2.761516      1.832888      1.818249
  H      -0.869876      5.287874      5.154221
  H      -1.519302      4.185854      6.382983
  H      -0.339588      3.544716      3.642101
  H       0.126268      2.864035      5.218502
  H      -0.920976      0.921563      1.227997
  H      -0.829337      2.592815      1.776670
  H      -1.461351      0.156944      3.528566
  H       0.054356      1.081661      3.576052
  H      -3.831179      0.191413      6.102647
  H      -3.030781     -0.373873      4.634659
  H      -2.469935      2.165732      6.270051
  H      -1.364805      0.792533      6.008711
  C      -9.961663      1.115549      7.032255
  C      -8.820002      1.789582      7.763098
  O      -8.879963      2.967308      8.125616
  N      -7.721256      0.981399      7.947806
  C      -6.463279      1.324904      8.461562
  C      -5.446879      0.352965      8.413312
  C      -4.159184      0.660264      8.842120
  C      -3.873965      1.937784      9.310930
  F      -2.588838      2.222524      9.637412
  C      -4.861801      2.928369      9.383442
  C      -4.538231      4.336154      9.781847
  O      -3.720522      4.602093     10.646905
  C      -5.242041      5.458682      8.983935
  C      -5.168831      5.169392      7.507713
  C      -6.303074      4.719798      6.804725
  C      -6.139345      4.142362      5.554664
  N      -4.930622      4.072794      4.988404
  C      -3.848685      4.652417      5.571223
  C      -3.926193      5.185673      6.868563
  C      -6.161512      2.593392      8.973922
  C      -3.713046     -3.363852      9.114331
  C      -3.633037     -3.033870      7.643485
  O      -4.575132     -2.554513      7.010147
  N      -2.422801     -3.336065      7.057190
  C      -2.081928     -3.208663      5.698336
  C      -0.734275     -2.986924      5.366856
  C      -0.348000     -2.888386      4.036155
  C      -1.307238     -2.995697      3.035992
  F      -0.857017     -2.890469      1.755523
  C      -2.663488     -3.219613      3.319375
  C      -3.775812     -3.405601      2.323885
  O      -4.855941     -3.844503      2.695272
  C      -3.615507     -2.962825      0.863840
  C      -3.994280     -1.502322      0.796798
  C      -5.337565     -1.143874      0.508964
  C      -5.680744      0.180629      0.558352
  N      -4.775221      1.121411      0.916332
  C      -3.477057      0.837509      1.295438
  C      -3.079979     -0.521766      1.134058
  C      -3.023351     -3.329982      4.675586
  C      -5.992565     -5.663008     12.495796
  C      -5.897196     -5.861362     11.000114
  O      -5.027003     -6.557525     10.478250
  N      -6.867660     -5.211095     10.266526
  C      -6.985028     -5.230771      8.860536
  C      -6.752926     -6.402097      8.117435
  C      -6.899946     -6.381854      6.734348
  C      -7.259028     -5.200761      6.094920
  F      -7.417749     -5.243519      4.748912
  C      -7.473718     -4.007708      6.799871
  C      -7.712913     -2.663075      6.203588
  O      -8.056157     -1.733331      6.933996
  C      -7.486264     -2.446726      4.715879
  C      -7.171957     -1.021710      4.347045
  C      -8.096730     -0.184509      3.709330
  C      -7.674204      1.089596      3.328030
  N      -6.442170      1.570515      3.531707
  C      -5.551582      0.780478      4.189496
  C      -5.896438     -0.526530      4.605059
  C      -7.344742     -4.061891      8.198045
  H      -9.853377      1.310957      5.953843
  H      -9.976665      0.027809      7.174837
  H     -10.906511      1.557282      7.367685
  H      -7.798938      0.033730      7.564182
  H      -5.654246     -0.643199      8.016268
  H      -3.359812     -0.080251      8.795176
  H      -4.730368      6.391011      9.256035
  H      -6.289885      5.534167      9.313854
  H      -7.289215      4.722796      7.265991
  H      -6.959221      3.669886      5.013488
  H      -3.036072      5.552239      7.380717
  H      -6.958496      3.326761      9.033228
  H      -2.744682     -3.277091      9.625429
  H      -4.443910     -2.702227      9.592138
  H      -4.061488     -4.402818      9.228178
  H      -1.674739     -3.629352      7.679787
  H       0.014350     -2.895105      6.156447
  H       0.694189     -2.730116      3.758664
  H      -2.595461     -3.121819      0.503085
  H      -4.317576     -3.563677      0.273751
  H      -6.078695     -1.895566      0.246801
  H      -6.677254      0.551157      0.324124
  H      -2.057174     -0.799721      1.374766
  H      -4.066610     -3.527489      4.906104
  H      -4.991940     -5.441675     12.887848
  H      -6.689078     -4.867820     12.791589
  H      -6.323970     -6.606785     12.952630
  H      -7.453648     -4.543305     10.759496
  H      -6.465828     -7.320754      8.623775
  H      -6.749977     -7.283112      6.139737
  H      -8.396986     -2.797524      4.200480
  H      -6.677403     -3.103778      4.367264
  H      -9.110661     -0.520866      3.490501
  H      -8.368737      1.761602      2.812443
  H      -5.170412     -1.165378      5.106256
  H      -7.492898     -3.132818      8.750594
  N      -4.584291      3.969985      2.206923
  N      -5.532871      3.992293      1.248002
  H      -6.471098      3.829993      1.633451
  H      -5.502974      4.837982      0.670836
  H      -5.070471      2.113427      0.916801
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148730021038
  N      -2.787766      4.476861      4.722139
  Mo     -3.728615      3.080133      3.461088
  N      -4.297130      1.319526      4.369750
  C      -3.350930      0.542704      5.165076
  C      -2.155942      1.406952      5.533419
  N      -1.662449      2.099350      4.324080
  C      -0.728951      3.215986      4.602694
  C      -1.450626      4.365605      5.288006
  C      -1.031228      1.158948      3.367965
  C      -1.335560      1.633397      1.957961
  N      -2.770671      1.836283      1.813804
  H      -0.868949      5.291980      5.147268
  H      -1.514962      4.187320      6.375476
  H      -0.340949      3.550439      3.630772
  H       0.129286      2.868966      5.205587
  H      -0.931902      0.926931      1.215438
  H      -0.839599      2.597966      1.764509
  H      -1.461333      0.160846      3.519312
  H       0.053520      1.087380      3.559787
  H      -3.825475      0.194416      6.096668
  H      -3.029786     -0.367039      4.624317
  H      -2.463870      2.169332      6.262821
  H      -1.360703      0.795146      5.998004
  C      -9.937747      1.108335      7.015218
  C      -8.797196      1.780829      7.749269
  O      -8.858741      2.957701      8.114228
  N      -7.698319      0.973021      7.934572
  C      -6.441104      1.317254      8.450139
  C      -5.423257      0.347023      8.399611
  C      -4.135859      0.655651      8.827991
  C      -3.852497      1.932716      9.298549
  F      -2.567354      2.218789      9.623403
  C      -4.842014      2.921192      9.374980
  C      -4.519982      4.328144      9.778146
  O      -3.703928      4.591568     10.645491
  C      -5.228714      5.453187      8.988270
  C      -5.160106      5.171202      7.510596
  C      -6.296989      4.725385      6.809521
  C      -6.137647      4.151189      5.557367
  N      -4.930613      4.080837      4.987732
  C      -3.846595      4.657831      5.569163
  C      -3.919518      5.188719      6.867641
  C      -6.141509      2.584991      8.965783
  C      -3.740538     -3.385382      9.144888
  C      -3.662893     -3.053284      7.674301
  O      -4.612407     -2.591272      7.039277
  N      -2.446673     -3.333977      7.089847
  C      -2.105757     -3.199672      5.731442
  C      -0.760219     -2.963326      5.401931
  C      -0.372888     -2.860799      4.071671
  C      -1.329979     -2.976757      3.070398
  F      -0.880953     -2.866316      1.789992
  C      -2.684520     -3.211336      3.352301
  C      -3.794066     -3.400613      2.354395
  O      -4.868740     -3.856994      2.720355
  C      -3.628830     -2.963673      0.893232
  C      -4.007161     -1.504056      0.816112
  C      -5.351231     -1.148048      0.529559
  C      -5.694453      0.176648      0.570970
  N      -4.788440      1.120032      0.920908
  C      -3.488112      0.839036      1.297012
  C      -3.091648     -0.521202      1.142886
  C      -3.045088     -3.328205      4.707543
  C      -5.997245     -5.662098     12.483293
  C      -5.899386     -5.861874     10.988163
  O      -5.035815     -6.570184     10.471556
  N      -6.860044     -5.203481     10.249302
  C      -6.976791     -5.228256      8.843630
  C      -6.736649     -6.398925      8.102018
  C      -6.880080     -6.380216      6.718520
  C      -7.242659     -5.201533      6.076884
  F      -7.396364     -5.246023      4.730364
  C      -7.466017     -4.009140      6.780472
  C      -7.707363     -2.665547      6.182871
  O      -8.062378     -1.738134      6.910610
  C      -7.475520     -2.448085      4.696019
  C      -7.165425     -1.021203      4.331152
  C      -8.091151     -0.184792      3.693620
  C      -7.671473      1.091732      3.317793
  N      -6.441478      1.575962      3.527002
  C      -5.550392      0.786486      4.184828
  C      -5.892166     -0.523263      4.594019
  C      -7.341174     -4.061813      8.178959
  H      -9.849366      1.341591      5.942542
  H      -9.932315      0.016621      7.122581
  H     -10.885194      1.523149      7.377094
  H      -7.774222      0.025717      7.549782
  H      -5.629098     -0.648497      8.000465
  H      -3.334897     -0.083043      8.778610
  H      -4.718359      6.385228      9.263792
  H      -6.275835      5.524370      9.321421
  H      -7.281801      4.727734      7.273776
  H      -6.959618      3.680525      5.017890
  H      -3.027389      5.552349      7.378368
  H      -6.939563      3.317100      9.027226
  H      -2.772114     -3.300067      9.655945
  H      -4.472001     -2.725966      9.625128
  H      -4.088906     -4.424725      9.256144
  H      -1.695402     -3.617907      7.712884
  H      -0.013699     -2.864681      6.192644
  H       0.668122     -2.692647      3.795580
  H      -2.606969     -3.124114      0.537620
  H      -4.328193     -3.567955      0.303293
  H      -6.093023     -1.901798      0.275246
  H      -6.691938      0.545164      0.337565
  H      -2.068126     -0.797816      1.382806
  H      -4.086655     -3.535627      4.936782
  H      -5.010645     -5.371412     12.866470
  H      -6.744832     -4.917941     12.785637
  H      -6.253299     -6.627098     12.944301
  H      -7.446396     -4.533993     10.739313
  H      -6.445181     -7.315206      8.610132
  H      -6.723448     -7.281168      6.125143
  H      -8.381332     -2.803425      4.175189
  H      -6.661348     -3.101108      4.352473
  H      -9.103304     -0.523402      3.470467
  H      -8.366654      1.763301      2.802478
  H      -5.165307     -1.162250      5.093903
  H      -7.494763     -3.132767      8.730189
  N      -4.593699      3.974717      2.207244
  N      -5.551715      3.987001      1.256966
  H      -6.484578      3.817527      1.652658
  H      -5.533984      4.831080      0.677006
  H      -5.078830      2.109347      0.925654
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148783455574
  N      -2.790847      4.479663      4.719319
  Mo     -3.729158      3.080370      3.458742
  N      -4.291495      1.317544      4.367810
  C      -3.341135      0.542818      5.160030
  C      -2.148246      1.410678      5.527573
  N      -1.658465      2.106180      4.318307
  C      -0.728368      3.225637      4.596683
  C      -1.452852      4.372266      5.283703
  C      -1.024566      1.169098      3.360653
  C      -1.332903      1.642856      1.951393
  N      -2.769077      1.840066      1.809677
  H      -0.874246      5.300563      5.143007
  H      -1.515404      4.192972      6.371105
  H      -0.342795      3.562119      3.624504
  H       0.131786      2.880930      5.198152
  H      -0.927548      0.938368      1.207913
  H      -0.841162      2.609549      1.757704
  H      -1.450012      0.169391      3.511740
  H       0.060721      1.101968      3.551054
  H      -3.812873      0.191387      6.091843
  H      -3.017907     -0.364848      4.617055
  H      -2.457723      2.171137      6.258335
  H      -1.350327      0.801007      5.990351
  C      -9.950907      1.118048      7.021312
  C      -8.807367      1.789613      7.751457
  O      -8.865714      2.967416      8.113985
  N      -7.710785      0.979128      7.938285
  C      -6.452709      1.320514      8.453459
  C      -5.437548      0.347374      8.404812
  C      -4.149580      0.652855      8.833939
  C      -3.862952      1.929676      9.303550
  F      -2.577484      2.212679      9.630079
  C      -4.849775      2.921091      9.377541
  C      -4.525029      4.327769      9.778922
  O      -3.706538      4.591148     10.644013
  C      -5.231720      5.452529      8.986928
  C      -5.163109      5.167957      7.509635
  C      -6.299238      4.719270      6.809193
  C      -6.139076      4.144693      5.557307
  N      -4.932252      4.077390      4.986706
  C      -3.849233      4.656968      5.567509
  C      -3.922717      5.187112      6.866312
  C      -6.149786      2.588053      8.967436
  C      -3.708392     -3.371152      9.121250
  C      -3.633253     -3.043314      7.649696
  O      -4.583382     -2.582640      7.014585
  N      -2.418637     -3.328582      7.064281
  C      -2.078906     -3.198434      5.705426
  C      -0.733465     -2.962610      5.375125
  C      -0.346475     -2.861982      4.044820
  C      -1.303750     -2.979314      3.044032
  F      -0.853890     -2.871289      1.763721
  C      -2.658405     -3.214268      3.326366
  C      -3.768183     -3.405335      2.328842
  O      -4.843008     -3.860662      2.695783
  C      -3.607145     -2.960736      0.869304
  C      -3.992633     -1.502348      0.800029
  C      -5.338396     -1.150853      0.516017
  C      -5.687519      0.172030      0.564835
  N      -4.785558      1.117815      0.918722
  C      -3.483545      0.841170      1.291644
  C      -3.081315     -0.516791      1.131080
  C      -3.018606     -3.329541      4.682103
  C      -6.040986     -5.686198     12.509623
  C      -5.939995     -5.885551     11.014622
  O      -5.078034     -6.597051     10.499697
  N      -6.893828     -5.219652     10.273556
  C      -7.003148     -5.238586      8.867015
  C      -6.771653     -6.409828      8.123563
  C      -6.910393     -6.386769      6.739617
  C      -7.260083     -5.203321      6.099595
  F      -7.412753     -5.243887      4.752830
  C      -7.473651     -4.010269      6.805053
  C      -7.704946     -2.664098      6.209395
  O      -8.050843     -1.734683      6.938948
  C      -7.474682     -2.447118      4.722093
  C      -7.162527     -1.021350      4.353977
  C      -8.091756     -0.184677      3.722052
  C      -7.673132      1.090253      3.339856
  N      -6.440838      1.572896      3.538209
  C      -5.545785      0.783710      4.190945
  C      -5.886329     -0.524762      4.606162
  C      -7.353249     -4.067016      8.203803
  H      -9.864302      1.348639      5.947973
  H      -9.947767      0.026565      7.131419
  H     -10.896688      1.535715      7.384336
  H      -7.789431      0.031220      7.555524
  H      -5.645969     -0.648330      8.007212
  H      -3.351136     -0.088559      8.786132
  H      -4.719917      6.384308      9.260629
  H      -6.278690      5.525937      9.320097
  H      -7.283929      4.720094      7.273611
  H      -6.960342      3.672461      5.018132
  H      -3.031199      5.553165      7.376387
  H      -6.945770      3.322523      9.027052
  H      -2.739874     -3.278729      9.630927
  H      -4.442636     -2.713684      9.599706
  H      -4.050790     -4.411922      9.236558
  H      -1.666816     -3.610930      7.687372
  H       0.013204     -2.862338      6.165520
  H       0.694455     -2.694073      3.768276
  H      -2.585265     -3.114368      0.511524
  H      -4.304274     -3.565602      0.277334
  H      -6.076864     -1.906499      0.257702
  H      -6.686387      0.537548      0.332973
  H      -2.056222     -0.789831      1.367971
  H      -4.060142     -3.537503      4.912138
  H      -5.052853     -5.405439     12.896284
  H      -6.781558     -4.933766     12.809105
  H      -6.309318     -6.648175     12.969724
  H      -7.476363     -4.546123     10.762610
  H      -6.491796     -7.330359      8.630454
  H      -6.761371     -7.288054      6.144807
  H      -8.383560     -2.799321      4.204568
  H      -6.664034     -3.103195      4.375729
  H      -9.106601     -0.522039      3.508807
  H      -8.371297      1.761779      2.828538
  H      -5.156570     -1.163480      5.102183
  H      -7.500797     -3.138070      8.756782
  N      -4.597001      3.972533      2.205193
  N      -5.555130      3.983725      1.255044
  H      -6.488042      3.818511      1.652259
  H      -5.536058      4.826708      0.673504
  H      -5.084029      2.106068      0.924708
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148739737609
  N      -2.785008      4.470907      4.728444
  Mo     -3.725560      3.072384      3.466794
  N      -4.300071      1.312332      4.375359
  C      -3.358684      0.536467      5.177038
  C      -2.163348      1.399912      5.547514
  N      -1.664786      2.090705      4.339178
  C      -0.729693      3.205173      4.619396
  C      -1.450458      4.357647      5.299546
  C      -1.031254      1.147999      3.386794
  C      -1.326104      1.621955      1.975198
  N      -2.760050      1.827735      1.823420
  H      -0.865826      5.282068      5.158396
  H      -1.519178      4.182468      6.387230
  H      -0.337573      3.537116      3.648311
  H       0.125621      2.856832      5.225625
  H      -0.920008      0.913452      1.236009
  H      -0.826608      2.585059      1.783518
  H      -1.465527      0.151372      3.535796
  H       0.052212      1.073178      3.584833
  H      -3.837959      0.192149      6.107707
  H      -3.037634     -0.375778      4.640616
  H      -2.472760      2.163469      6.275076
  H      -1.370067      0.787978      6.015327
  C      -9.959868      1.113304      7.030193
  C      -8.817905      1.790187      7.757982
  O      -8.879081      2.968664      8.118095
  N      -7.718333      0.983701      7.944045
  C      -6.461830      1.329233      8.459764
  C      -5.444224      0.358236      8.415102
  C      -4.157755      0.667742      8.846180
  C      -3.875020      1.946302      9.313904
  F      -2.590968      2.232965      9.642808
  C      -4.864304      2.935775      9.383238
  C      -4.543471      4.344104      9.781728
  O      -3.728069      4.611355     10.648602
  C      -5.245292      5.465778      8.980703
  C      -5.169585      5.174610      7.504985
  C      -6.303373      4.726731      6.800225
  C      -6.138266      4.147216      5.551348
  N      -4.928453      4.074235      4.987918
  C      -3.846367      4.652677      5.571807
  C      -3.925548      5.187451      6.868385
  C      -6.162706      2.598623      8.971298
  C      -3.732612     -3.363505      9.118414
  C      -3.646114     -3.031818      7.648454
  O      -4.579774     -2.535723      7.015379
  N      -2.438694     -3.348268      7.063249
  C      -2.094100     -3.221431      5.705162
  C      -0.744301     -3.009258      5.376018
  C      -0.355638     -2.910905      4.045983
  C      -1.313872     -3.010018      3.043960
  F      -0.859673     -2.906823      1.764663
  C      -2.671977     -3.226351      3.324708
  C      -3.784594     -3.407855      2.328471
  O      -4.867452     -3.839836      2.699996
  C      -3.622870     -2.966504      0.868068
  C      -3.998713     -1.504851      0.802662
  C      -5.341897     -1.143375      0.517062
  C      -5.681988      0.182039      0.565638
  N      -4.773521      1.120781      0.921572
  C      -3.476415      0.833534      1.300580
  C      -3.081924     -0.526393      1.138786
  C      -3.034298     -3.335174      4.680446
  C      -5.958561     -5.648641     12.477136
  C      -5.864882     -5.840258     10.980383
  O      -4.971825     -6.500683     10.450629
  N      -6.859342     -5.218713     10.254078
  C      -6.974213     -5.232659      8.847276
  C      -6.731056     -6.400373      8.102312
  C      -6.876854     -6.379152      6.719229
  C      -7.246405     -5.199862      6.082120
  F      -7.403963     -5.241995      4.736031
  C      -7.471985     -4.009949      6.788990
  C      -7.722445     -2.666046      6.195370
  O      -8.062681     -1.738361      6.929923
  C      -7.491445     -2.443523      4.709551
  C      -7.177847     -1.017044      4.345734
  C      -8.100995     -0.177921      3.708062
  C      -7.676514      1.096330      3.329126
  N      -6.444115      1.575562      3.534638
  C      -5.555459      0.783724      4.192798
  C      -5.902572     -0.522993      4.606860
  C      -7.343123     -4.065591      8.187341
  H      -9.859022      1.314836      5.952244
  H      -9.968730      0.024925      7.168103
  H     -10.905194      1.548374      7.373203
  H      -7.794782      0.035283      7.561615
  H      -5.649963     -0.639041      8.019768
  H      -3.357347     -0.071922      8.802477
  H      -4.733375      6.398086      9.252508
  H      -6.293612      5.542680      9.308800
  H      -7.290452      4.732230      7.259410
  H      -6.957938      3.675514      5.009171
  H      -3.035703      5.552761      7.381944
  H      -6.960821      3.330957      9.028057
  H      -2.765248     -3.280976      9.632250
  H      -4.461715     -2.698617      9.594307
  H      -4.085605     -4.401231      9.230613
  H      -1.695031     -3.650974      7.686625
  H       0.003924     -2.924178      6.166756
  H       0.688051     -2.759410      3.770320
  H      -2.603615     -3.128167      0.506616
  H      -4.327066     -3.565193      0.278414
  H      -6.085085     -1.893519      0.256315
  H      -6.677949      0.554825      0.332503
  H      -2.059425     -0.806351      1.377994
  H      -4.079065     -3.526315      4.908693
  H      -4.961942     -5.404097     12.865658
  H      -6.671621     -4.869059     12.775618
  H      -6.268074     -6.599525     12.934117
  H      -7.462422     -4.569663     10.751564
  H      -6.437183     -7.317781      8.607228
  H      -6.718556     -7.277740      6.122757
  H      -8.400164     -2.794037      4.190371
  H      -6.680600     -3.097899      4.360732
  H      -9.114657     -0.513123      3.486506
  H      -8.369452      1.769603      2.813060
  H      -5.178037     -1.163161      5.108295
  H      -7.499869     -3.139073      8.741733
  N      -4.577589      3.971378      2.206965
  N      -5.530781      3.992741      1.252687
  H      -6.466872      3.824986      1.640709
  H      -5.506566      4.839819      0.677334
  H      -5.067720      2.113789      0.917787
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148799436454
  N      -2.786354      4.476599      4.722692
  Mo     -3.726458      3.078009      3.461716
  N      -4.297833      1.317603      4.370657
  C      -3.353465      0.542094      5.169269
  C      -2.158747      1.406646      5.538327
  N      -1.662985      2.097716      4.328930
  C      -0.728888      3.213825      4.607834
  C      -1.450347      4.364692      5.290983
  C      -1.030087      1.155900      3.375187
  C      -1.330435      1.628916      1.963925
  N      -2.765071      1.832622      1.816719
  H      -0.867513      5.290320      5.150147
  H      -1.516552      4.187630      6.378534
  H      -0.339471      3.547080      3.636084
  H       0.128233      2.866407      5.212046
  H      -0.925582      0.921083      1.223380
  H      -0.833187      2.592824      1.770403
  H      -1.461262      0.158501      3.526306
  H       0.054108      1.083756      3.570003
  H      -3.830126      0.195786      6.100491
  H      -3.031904     -0.368983      4.631061
  H      -2.467753      2.169873      6.266396
  H      -1.364191      0.795432      6.004838
  C      -9.953555      1.115195      7.017707
  C      -8.812022      1.791331      7.746844
  O      -8.872305      2.970539      8.104540
  N      -7.714113      0.983352      7.936623
  C      -6.457336      1.327562      8.453177
  C      -5.441019      0.355483      8.407859
  C      -4.154134      0.662920      8.838815
  C      -3.869667      1.940723      9.306955
  F      -2.585034      2.225618      9.635035
  C      -4.857564      2.931374      9.377382
  C      -4.534419      4.338869      9.777158
  O      -3.719578      4.603832     10.645246
  C      -5.238420      5.462635      8.981189
  C      -5.165721      5.175905      7.504525
  C      -6.300780      4.729446      6.801002
  C      -6.138030      4.152336      5.550694
  N      -4.929383      4.080382      4.984610
  C      -3.846426      4.657984      5.567740
  C      -3.923108      5.190668      6.865336
  C      -6.156599      2.596328      8.965543
  C      -3.719646     -3.361127      9.130880
  C      -3.639882     -3.034973      7.659225
  O      -4.582160     -2.558078      7.024378
  N      -2.429798     -3.338641      7.073396
  C      -2.089074     -3.210700      5.714527
  C      -0.741875     -2.986974      5.382904
  C      -0.355871     -2.887940      4.052147
  C      -1.315238     -2.995846      3.052202
  F      -0.865559     -2.889873      1.771616
  C      -2.671342     -3.220556      3.335809
  C      -3.784006     -3.405288      2.340444
  O      -4.863985     -3.844509      2.711849
  C      -3.622589     -2.965477      0.879468
  C      -4.001392     -1.505236      0.808636
  C      -5.345470     -1.147791      0.523765
  C      -5.688380      0.176818      0.569864
  N      -4.781917      1.118831      0.922215
  C      -3.482025      0.836351      1.297560
  C      -3.085721     -0.523614      1.139261
  C      -3.030709     -3.332787      4.691986
  C      -5.987816     -5.686356     12.485274
  C      -5.894205     -5.878490     10.988696
  O      -5.022193     -6.569520     10.463007
  N      -6.867368     -5.228370     10.258536
  C      -6.982625     -5.241211      8.852095
  C      -6.748761     -6.409326      8.104619
  C      -6.892795     -6.383386      6.721359
  C      -7.251345     -5.199807      6.086273
  F      -7.407551     -5.237135      4.739836
  C      -7.467879     -4.009733      6.795668
  C      -7.707023     -2.663063      6.204028
  O      -8.053036     -1.736450      6.937100
  C      -7.483868     -2.442964      4.716358
  C      -7.171566     -1.017031      4.349399
  C      -8.098710     -0.179168      3.715931
  C      -7.677170      1.094859      3.333406
  N      -6.444581      1.575904      3.534102
  C      -5.552412      0.785958      4.189750
  C      -5.895435     -0.521932      4.604007
  C      -7.340994     -4.069514      8.193912
  H      -9.857116      1.326548      5.941315
  H      -9.957626      0.025708      7.146696
  H     -10.899654      1.543829      7.366786
  H      -7.790865      0.034502      7.555594
  H      -5.647639     -0.641015      8.011303
  H      -3.354893     -0.077759      8.793596
  H      -4.726531      6.394387      9.254852
  H      -6.286223      5.537636      9.311351
  H      -7.286984      4.733647      7.262119
  H      -6.958732      3.681441      5.009480
  H      -3.032310      5.555069      7.377886
  H      -6.953460      3.329976      9.022637
  H      -2.752640     -3.264540      9.642886
  H      -4.456649     -2.704051      9.605455
  H      -4.059178     -4.402735      9.247755
  H      -1.681551     -3.630866      7.696289
  H       0.006714     -2.894310      6.172414
  H       0.686103     -2.728586      3.774465
  H      -2.602173     -3.124895      0.520105
  H      -4.323979     -3.567861      0.290081
  H      -6.087381     -1.900374      0.266361
  H      -6.685365      0.546702      0.336760
  H      -2.062216     -0.801105      1.377689
  H      -4.073694     -3.531923      4.922730
  H      -4.991510     -5.438743     12.873015
  H      -6.703467     -4.910491     12.786402
  H      -6.290522     -6.639850     12.941536
  H      -7.456579     -4.565787     10.754661
  H      -6.462729     -7.330062      8.607857
  H      -6.741226     -7.282017      6.123200
  H      -8.395099     -2.793881      4.201940
  H      -6.674915     -3.098506      4.365061
  H      -9.113500     -0.515300      3.500515
  H      -8.373236      1.767103      2.820191
  H      -5.167586     -1.161552      5.101556
  H      -7.490433     -3.142780      8.750046
  N      -4.584990      3.971959      2.203557
  N      -5.534305      3.993571      1.244546
  H      -6.472849      3.838131      1.632294
  H      -5.500919      4.836732      0.663785
  H      -5.077363      2.112704      0.917952
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148783952007
  N      -2.787100      4.474492      4.727034
  Mo     -3.726419      3.076996      3.465405
  N      -4.293629      1.316162      4.374976
  C      -3.346060      0.539487      5.168786
  C      -2.151599      1.404664      5.537197
  N      -1.658581      2.098398      4.328284
  C      -0.726945      3.216257      4.607636
  C      -1.450322      4.364183      5.293692
  C      -1.025426      1.159529      3.371942
  C      -1.330547      1.633627      1.962098
  N      -2.766011      1.833895      1.817930
  H      -0.869601      5.291326      5.154089
  H      -1.515054      4.184876      6.380968
  H      -0.339647      3.551999      3.635874
  H       0.131920      2.870251      5.210213
  H      -0.925429      0.928183      1.219392
  H      -0.836335      2.599234      1.769231
  H      -1.453253      0.160612      3.522887
  H       0.059466      1.090290      3.563800
  H      -3.819828      0.189991      6.100365
  H      -3.024467     -0.369482      4.626963
  H      -2.460356      2.166270      6.267065
  H      -1.355754      0.793440      6.001518
  C      -9.956472      1.121127      7.014733
  C      -8.813570      1.791184      7.747320
  O      -8.871717      2.968934      8.110163
  N      -7.716619      0.980966      7.932515
  C      -6.459054      1.321816      8.449302
  C      -5.443785      0.348808      8.400260
  C      -4.156116      0.653986      8.830581
  C      -3.870025      1.930224      9.302063
  F      -2.584730      2.213060      9.629261
  C      -4.857166      2.921281      9.377133
  C      -4.533204      4.327139      9.782155
  O      -3.715919      4.588541     10.648983
  C      -5.235511      5.453699      8.988837
  C      -5.164108      5.169790      7.511600
  C      -6.299808      4.724476      6.808338
  C      -6.138149      4.148719      5.557195
  N      -4.930006      4.077516      4.989880
  C      -3.846877      4.654652      5.572966
  C      -3.922058      5.185370      6.871365
  C      -6.156764      2.588658      8.965379
  C      -3.726182     -3.370217      9.111774
  C      -3.643995     -3.042825      7.640503
  O      -4.587744     -2.572638      7.002847
  N      -2.430282     -3.338197      7.058101
  C      -2.087311     -3.209288      5.699887
  C      -0.740797     -2.977624      5.371121
  C      -0.352434     -2.876832      4.041125
  C      -1.309252     -2.990101      3.039379
  F      -0.858316     -2.881411      1.759485
  C      -2.664707     -3.221734      3.320293
  C      -3.774409     -3.408329      2.321936
  O      -4.850955     -3.860749      2.687528
  C      -3.611158     -2.962445      0.863246
  C      -3.993716     -1.503131      0.797022
  C      -5.338348     -1.148199      0.511409
  C      -5.684588      0.175430      0.561534
  N      -4.781277      1.118458      0.919347
  C      -3.481328      0.837753      1.296344
  C      -3.081286     -0.520460      1.133023
  C      -3.026266     -3.336886      4.675547
  C      -6.009685     -5.662801     12.504634
  C      -5.910601     -5.860486     11.009306
  O      -5.038885     -6.557861     10.491455
  N      -6.877554     -5.210343     10.271226
  C      -6.988670     -5.230874      8.864755
  C      -6.746500     -6.400433      8.122122
  C      -6.886272     -6.379803      6.738290
  C      -7.247128     -5.200048      6.097589
  F      -7.399312     -5.243265      4.750902
  C      -7.471350     -4.008402      6.802244
  C      -7.712310     -2.664164      6.206042
  O      -8.063237     -1.736728      6.935790
  C      -7.479888     -2.445018      4.719469
  C      -7.167707     -1.018565      4.354211
  C      -8.095122     -0.179940      3.722146
  C      -7.674488      1.095182      3.342741
  N      -6.441837      1.576131      3.543338
  C      -5.548786      0.784997      4.196379
  C      -5.891503     -0.523581      4.609078
  C      -7.350354     -4.063233      8.201050
  H      -9.875861      1.364402      5.943746
  H      -9.947315      0.028593      7.112978
  H     -10.902947      1.529909      7.386127
  H      -7.795023      0.033336      7.548755
  H      -5.651620     -0.646509      8.001443
  H      -3.357303     -0.087148      8.782449
  H      -4.722498      6.384316      9.264279
  H      -6.283098      5.529062      9.319613
  H      -7.285636      4.728041      7.270327
  H      -6.959304      3.678303      5.016292
  H      -3.030728      5.548919      7.383564
  H      -6.952981      3.322837      9.025633
  H      -2.759493     -3.279500      9.625276
  H      -4.461028     -2.711043      9.586896
  H      -4.070848     -4.410426      9.226215
  H      -1.681973     -3.626412      7.682734
  H       0.005380     -2.880046      6.162311
  H       0.689176     -2.711562      3.765554
  H      -2.589286     -3.117571      0.505854
  H      -4.309321     -3.564730      0.269885
  H      -6.077909     -1.901767      0.250219
  H      -6.682238      0.543564      0.328349
  H      -2.057257     -0.796212      1.371466
  H      -4.068643     -3.541349      4.904302
  H      -5.027242     -5.356231     12.886297
  H      -6.767679     -4.929255     12.807294
  H      -6.250553     -6.631039     12.966707
  H      -7.468486     -4.545094     10.761487
  H      -6.457623     -7.317915      8.629533
  H      -6.728943     -7.280019      6.143996
  H      -8.387003     -2.797905      4.199296
  H      -6.667463     -3.099340      4.374187
  H      -9.109738     -0.515937      3.506109
  H      -8.370888      1.767995      2.830732
  H      -5.163051     -1.164065      5.104645
  H      -7.505686     -3.135228      8.753479
  N      -4.589953      3.971043      2.209973
  N      -5.550488      3.981374      1.262267
  H      -6.481912      3.810797      1.660655
  H      -5.535971      4.825708      0.682608
  H      -5.075718      2.105461      0.928990
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148807470048
  N      -2.786279      4.475816      4.723656
  Mo     -3.726528      3.077933      3.462458
  N      -4.294295      1.317258      4.372035
  C      -3.347081      0.540671      5.166325
  C      -2.152518      1.405752      5.534901
  N      -1.659171      2.099268      4.325993
  C      -0.726945      3.216623      4.605050
  C      -1.449648      4.365123      5.290510
  C      -1.026230      1.159818      3.370083
  C      -1.330757      1.633354      1.960064
  N      -2.766217      1.833845      1.815813
  H      -0.868465      5.291908      5.150499
  H      -1.514577      4.186394      6.377868
  H      -0.339435      3.551841      3.633203
  H       0.131702      2.870286      5.207736
  H      -0.925736      0.927314      1.217907
  H      -0.836245      2.598697      1.766675
  H      -1.454837      0.161263      3.521041
  H       0.058551      1.089877      3.562404
  H      -3.821227      0.191255      6.097678
  H      -3.025517     -0.368407      4.624690
  H      -2.461246      2.167415      6.264716
  H      -1.356805      0.794385      5.999280
  C      -9.952320      1.118757      7.012355
  C      -8.809522      1.791581      7.742567
  O      -8.868301      2.970255      8.102349
  N      -7.713018      0.981777      7.931924
  C      -6.456295      1.324123      8.449722
  C      -5.440886      0.350994      8.404784
  C      -4.154119      0.657063      8.837131
  C      -3.869000      1.934322      9.306576
  F      -2.584477      2.217769      9.636353
  C      -4.856233      2.925646      9.377228
  C      -4.532785      4.332285      9.779800
  O      -3.717271      4.595354     10.647827
  C      -5.235480      5.457550      8.984880
  C      -5.163576      5.171973      7.507978
  C      -6.299134      4.726059      6.804936
  C      -6.137285      4.149900      5.554041
  N      -4.929112      4.078682      4.986848
  C      -3.845906      4.656038      5.569667
  C      -3.921387      5.187190      6.867913
  C      -6.155027      2.592121      8.963543
  C      -3.723392     -3.370789      9.124834
  C      -3.644228     -3.041756      7.653845
  O      -4.588849     -2.569428      7.018999
  N      -2.431628     -3.336985      7.068837
  C      -2.090091     -3.206187      5.710385
  C      -0.743549     -2.975641      5.380722
  C      -0.356037     -2.874662      4.050531
  C      -1.313391     -2.987217      3.049220
  F      -0.862501     -2.879215      1.769220
  C      -2.668820     -3.218152      3.330818
  C      -3.778906     -3.406713      2.333224
  O      -4.856044     -3.856253      2.700548
  C      -3.615970     -2.964193      0.873334
  C      -3.997558     -1.504645      0.804487
  C      -5.342595     -1.149286      0.521114
  C      -5.687796      0.174700      0.569106
  N      -4.782743      1.117828      0.922285
  C      -3.482180      0.837014      1.296617
  C      -3.083470     -0.521909      1.135819
  C      -3.029704     -3.332557      4.686436
  C      -5.997879     -5.675278     12.492896
  C      -5.902051     -5.866791     10.996480
  O      -5.025824     -6.553786     10.472360
  N      -6.876597     -5.221123     10.264526
  C      -6.989873     -5.236861      8.857844
  C      -6.754521     -6.406431      8.113164
  C      -6.896795     -6.383470      6.729690
  C      -7.254246     -5.201129      6.091634
  F      -7.410100     -5.241957      4.745309
  C      -7.471640     -4.009476      6.798277
  C      -7.709577     -2.663616      6.204237
  O      -8.054867     -1.735768      6.936170
  C      -7.480281     -2.443901      4.717409
  C      -7.167960     -1.017779      4.351121
  C      -8.095091     -0.179779      3.717799
  C      -7.674139      1.094886      3.337012
  N      -6.441703      1.576102      3.538013
  C      -5.549170      0.785743      4.192666
  C      -5.891966     -0.522437      4.606312
  C      -7.347321     -4.066577      8.196854
  H      -9.869196      1.354072      5.939801
  H      -9.945673      0.026941      7.118667
  H     -10.898661      1.531912      7.379253
  H      -7.790819      0.033259      7.550209
  H      -5.648296     -0.645196      8.007822
  H      -3.355379     -0.084308      8.792401
  H      -4.722791      6.388632      9.259372
  H      -6.283165      5.533106      9.315334
  H      -7.285015      4.729716      7.266780
  H      -6.958352      3.679227      5.013218
  H      -3.030178      5.551122      7.380065
  H      -6.951350      3.326461      9.020412
  H      -2.756463     -3.275375      9.637106
  H      -4.460689     -2.715131      9.601003
  H      -4.062749     -4.412754      9.239162
  H      -1.682443     -3.625867      7.692126
  H       0.003430     -2.879509      6.171341
  H       0.685583     -2.710357      3.774409
  H      -2.594464     -3.120772      0.515672
  H      -4.314902     -3.567135      0.281597
  H      -6.083380     -1.902896      0.263530
  H      -6.685721      0.543114      0.337541
  H      -2.059202     -0.797895      1.372851
  H      -4.072004     -3.536916      4.915631
  H      -5.011492     -5.383442     12.875707
  H      -6.745813     -4.932168     12.797669
  H      -6.253656     -6.641406     12.951245
  H      -7.470194     -4.561435     10.759145
  H      -6.469238     -7.326072      8.618827
  H      -6.744772     -7.283416      6.133625
  H      -8.389150     -2.795787      4.199537
  H      -6.669427     -3.098920      4.369691
  H      -9.109639     -0.516005      3.501718
  H      -8.370287      1.767221      2.824038
  H      -5.164011     -1.162137      5.103548
  H      -7.497600     -3.138748      8.750914
  N      -4.588570      3.972458      2.206333
  N      -5.548152      3.984671      1.257761
  H      -6.480611      3.818092      1.655308
  H      -5.530178      4.828336      0.677205
  H      -5.077962      2.106976      0.927383
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148785639516
  N      -2.783674      4.474119      4.726200
  Mo     -3.724959      3.077383      3.464797
  N      -4.300204      1.318821      4.374452
  C      -3.356855      0.540761      5.171832
  C      -2.160755      1.402881      5.541542
  N      -1.663177      2.093019      4.332347
  C      -0.727897      3.208230      4.611784
  C      -1.448278      4.359699      5.295458
  C      -1.031006      1.150433      3.378877
  C      -1.331708      1.623135      1.967287
  N      -2.766085      1.828169      1.821062
  H      -0.863971      5.284602      5.155916
  H      -1.515481      4.181686      6.382795
  H      -0.338094      3.541437      3.640158
  H       0.128790      2.859786      5.216029
  H      -0.927947      0.914630      1.226763
  H      -0.833577      2.586497      1.773155
  H      -1.462305      0.153162      3.530986
  H       0.053277      1.078173      3.573148
  H      -3.833903      0.194470      6.102913
  H      -3.036881     -0.370319      4.632703
  H      -2.468744      2.166622      6.269485
  H      -1.367601      0.790228      6.008524
  C      -9.956374      1.122002      7.007103
  C      -8.814401      1.797300      7.736352
  O      -8.875023      2.976237      8.094911
  N      -7.717112      0.988820      7.927048
  C      -6.461281      1.331546      8.447103
  C      -5.445774      0.358667      8.403293
  C      -4.159453      0.664744      8.836857
  C      -3.874761      1.941983      9.306011
  F      -2.590388      2.225775      9.635938
  C      -4.861916      2.933384      9.375340
  C      -4.538355      4.340116      9.777532
  O      -3.725915      4.603014     10.648460
  C      -5.238881      5.465792      8.981340
  C      -5.164910      5.180246      7.504550
  C      -6.300298      4.738032      6.798872
  C      -6.137377      4.160198      5.548906
  N      -4.928011      4.084141      4.984908
  C      -3.844302      4.658733      5.569780
  C      -3.921297      5.191380      6.867317
  C      -6.160519      2.599709      8.961007
  C      -3.723802     -3.356136      9.131031
  C      -3.639610     -3.031586      7.659236
  O      -4.577297     -2.548699      7.022203
  N      -2.431620     -3.345856      7.074779
  C      -2.089843     -3.219554      5.716054
  C      -0.742361     -2.998541      5.384319
  C      -0.356409     -2.900029      4.053457
  C      -1.316374     -3.005374      3.053821
  F      -0.866696     -2.900037      1.773202
  C      -2.673055     -3.227446      3.337777
  C      -3.787358     -3.409001      2.343566
  O      -4.869133     -3.841308      2.717839
  C      -3.628387     -2.968735      0.882432
  C      -4.005966     -1.508150      0.812653
  C      -5.349978     -1.149645      0.529090
  C      -5.691829      0.175169      0.576179
  N      -4.784564      1.116430      0.928241
  C      -3.484324      0.832962      1.301969
  C      -3.089253     -0.527308      1.142742
  C      -3.032029     -3.339756      4.693907
  C      -5.977075     -5.682864     12.479995
  C      -5.884546     -5.877405     10.983743
  O      -5.008579     -6.564028     10.458818
  N      -6.860381     -5.232240     10.252666
  C      -6.972574     -5.243220      8.846040
  C      -6.727009     -6.407501      8.096363
  C      -6.868649     -6.379477      6.712878
  C      -7.236081     -5.197694      6.079677
  F      -7.388797     -5.233376      4.732811
  C      -7.464044     -4.011026      6.791362
  C      -7.712466     -2.665008      6.202286
  O      -8.061583     -1.741311      6.937576
  C      -7.488437     -2.440015      4.715383
  C      -7.176630     -1.012658      4.353372
  C      -8.105060     -0.171552      3.726145
  C      -7.682929      1.102751      3.345290
  N      -6.448844      1.581575      3.542900
  C      -5.555850      0.789033      4.194197
  C      -5.899138     -0.519815      4.605416
  C      -7.339583     -4.073079      8.189697
  H      -9.873433      1.354404      5.934064
  H      -9.948585      0.030465      7.116835
  H     -10.903262      1.534969      7.372938
  H      -7.793822      0.039688      7.546731
  H      -5.651845     -0.637485      8.005808
  H      -3.360773     -0.076526      8.792574
  H      -4.725490      6.396274      9.256479
  H      -6.286990      5.542603      9.310164
  H      -7.287311      4.745532      7.258167
  H      -6.958714      3.691865      5.006442
  H      -3.030107      5.552730      7.381351
  H      -6.956810      3.333974      9.017299
  H      -2.758447     -3.256612      9.645713
  H      -4.463708     -2.700149      9.602343
  H      -4.060787     -4.398542      9.248677
  H      -1.685781     -3.643042      7.698226
  H       0.006371     -2.907165      6.173826
  H       0.685799     -2.742727      3.775470
  H      -2.609074     -3.129179      0.520840
  H      -4.331804     -3.570160      0.294434
  H      -6.092543     -1.901589      0.271699
  H      -6.688581      0.545941      0.343602
  H      -2.065803     -0.805781      1.380185
  H      -4.075283     -3.536995      4.924977
  H      -4.988060     -5.397670     12.861118
  H      -6.718012     -4.931930     12.782922
  H      -6.241034     -6.645221     12.941311
  H      -7.453594     -4.572870     10.748313
  H      -6.434159     -7.326937      8.597987
  H      -6.708209     -7.275469      6.113061
  H      -8.398698     -2.790261      4.198903
  H      -6.678411     -3.093507      4.362897
  H      -9.121210     -0.505577      3.513649
  H      -8.379651      1.777166      2.835817
  H      -5.170104     -1.162317      5.097571
  H      -7.498194     -3.149035      8.747823
  N      -4.581668      3.970573      2.205162
  N      -5.529695      3.993884      1.244151
  H      -6.469439      3.844305      1.631458
  H      -5.491184      4.835442      0.661303
  H      -5.080693      2.112318      0.919867
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148815440948
  N      -2.784736      4.476920      4.723205
  Mo     -3.725377      3.078621      3.462559
  N      -4.296364      1.319399      4.373206
  C      -3.350719      0.542654      5.169202
  C      -2.155591      1.406767      5.537916
  N      -1.660409      2.098312      4.328603
  C      -0.726969      3.214919      4.607282
  C      -1.448755      4.364914      5.291387
  C      -1.027624      1.156918      3.374460
  C      -1.330122      1.629149      1.963466
  N      -2.765121      1.831404      1.817969
  H      -0.866239      5.290852      5.151268
  H      -1.514836      4.186977      6.378812
  H      -0.338552      3.548861      3.635356
  H       0.130882      2.868011      5.210762
  H      -0.925401      0.921583      1.222603
  H      -0.834048      2.593542      1.769276
  H      -1.457548      0.159079      3.526325
  H       0.056878      1.085994      3.567988
  H      -3.826141      0.194915      6.100532
  H      -3.029796     -0.367546      4.629091
  H      -2.464133      2.169596      6.266585
  H      -1.360923      0.795118      6.003692
  C      -9.954310      1.120532      7.007467
  C      -8.812454      1.795535      7.737158
  O      -8.872242      2.975035      8.094101
  N      -7.715456      0.986890      7.928442
  C      -6.459380      1.330397      8.447246
  C      -5.443633      0.357612      8.403864
  C      -4.157366      0.664233      8.837257
  C      -3.873019      1.941826      9.306127
  F      -2.588849      2.225904      9.636708
  C      -4.860517      2.933013      9.375044
  C      -4.537558      4.339929      9.777076
  O      -3.724162      4.603392     10.646986
  C      -5.238557      5.465052      8.980408
  C      -5.164919      5.178752      7.503739
  C      -6.300092      4.734217      6.799257
  C      -6.137186      4.156522      5.549241
  N      -4.928227      4.082798      4.984087
  C      -3.844980      4.659291      5.567855
  C      -3.921757      5.191710      6.865511
  C      -6.158927      2.598862      8.960480
  C      -3.726006     -3.363062      9.129430
  C      -3.644163     -3.036764      7.657992
  O      -4.584106     -2.556033      7.022544
  N      -2.434625     -3.344471      7.073024
  C      -2.092456     -3.216021      5.714517
  C      -0.744881     -2.992849      5.384166
  C      -0.357718     -2.893276      4.053758
  C      -1.316316     -3.000020      3.052986
  F      -0.865496     -2.893640      1.772819
  C      -2.672798     -3.224129      3.335292
  C      -3.784727     -3.407095      2.338725
  O      -4.864137     -3.849840      2.707634
  C      -3.621349     -2.966274      0.878315
  C      -4.000702     -1.506122      0.808509
  C      -5.345145     -1.148976      0.524696
  C      -5.688431      0.175521      0.571740
  N      -4.782092      1.117563      0.924356
  C      -3.482003      0.835168      1.299046
  C      -3.085194     -0.524489      1.139345
  C      -3.033301     -3.337166      4.691110
  C      -5.982211     -5.691344     12.484730
  C      -5.888456     -5.877571     10.987475
  O      -5.009337     -6.557380     10.458847
  N      -6.868157     -5.234632     10.259903
  C      -6.981837     -5.244338      8.853073
  C      -6.745361     -6.410911      8.104120
  C      -6.888053     -6.383194      6.720804
  C      -7.247752     -5.199068      6.087285
  F      -7.403374     -5.234982      4.740796
  C      -7.466303     -4.010250      6.798207
  C      -7.706379     -2.662882      6.208526
  O      -8.052408     -1.737623      6.943361
  C      -7.483165     -2.440289      4.721250
  C      -7.171409     -1.013801      4.355937
  C      -8.099551     -0.174775      3.725470
  C      -7.678215      1.099406      3.343334
  N      -6.444868      1.579559      3.541482
  C      -5.551751      0.788646      4.194571
  C      -5.894517     -0.519467      4.608362
  C      -7.340816     -4.072048      8.196558
  H      -9.870886      1.353530      5.934513
  H      -9.947072      0.028967      7.116574
  H     -10.901155      1.533718      7.373134
  H      -7.792285      0.037730      7.548037
  H      -5.650211     -0.638859      8.007209
  H      -3.358521     -0.077020      8.793621
  H      -4.725543      6.395916      9.255024
  H      -6.286608      5.541587      9.309491
  H      -7.286686      4.739750      7.259501
  H      -6.958124      3.686551      5.007617
  H      -3.030786      5.554755      7.378727
  H      -6.955446      3.333003      9.016215
  H      -2.760185     -3.263355      9.643122
  H      -4.465912     -2.708130      9.602373
  H      -4.062175     -4.405851      9.245896
  H      -1.687713     -3.639048      7.696411
  H       0.003064     -2.900936      6.174372
  H       0.684569     -2.734335      3.777010
  H      -2.600306     -3.124856      0.520319
  H      -4.321638     -3.568453      0.287410
  H      -6.086955     -1.901687      0.267405
  H      -6.685663      0.545286      0.339408
  H      -2.061404     -0.801820      1.376780
  H      -4.076560     -3.535988      4.920848
  H      -4.993596     -5.408193     12.868222
  H      -6.723947     -4.942679     12.791309
  H      -6.246595     -6.656400     12.940294
  H      -7.464108     -4.579685     10.758048
  H      -6.458861     -7.332083      8.606362
  H      -6.734832     -7.280657      6.121320
  H      -8.394211     -2.790951      4.206333
  H      -6.673931     -3.094986      4.369056
  H      -9.114988     -0.510088      3.511985
  H      -8.374936      1.772357      2.831948
  H      -5.165831     -1.160012      5.103440
  H      -7.491992     -3.146425      8.754037
  N      -4.584642      3.971804      2.204099
  N      -5.538972      3.989112      1.249854
  H      -6.474842      3.830328      1.642593
  H      -5.511672      4.832022      0.668462
  H      -5.077362      2.109861      0.922046
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148812051187
  N      -2.783191      4.472306      4.727661
  Mo     -3.724717      3.076454      3.465448
  N      -4.295640      1.316716      4.374465
  C      -3.349343      0.538085      5.168010
  C      -2.153669      1.401207      5.537309
  N      -1.658846      2.094318      4.328705
  C      -0.725454      3.210603      4.608514
  C      -1.447014      4.359269      5.295062
  C      -1.026783      1.154400      3.372623
  C      -1.331519      1.628065      1.962532
  N      -2.766781      1.830019      1.819058
  H      -0.864569      5.285482      5.156437
  H      -1.512628      4.179300      6.382183
  H      -0.337794      3.546192      3.636838
  H       0.132915      2.862987      5.210861
  H      -0.927580      0.921513      1.220258
  H      -0.836059      2.592886      1.768854
  H      -1.455783      0.156057      3.523947
  H       0.058031      1.083976      3.564504
  H      -3.823926      0.188422      6.099044
  H      -3.028849     -0.370931      4.625593
  H      -2.461606      2.163089      6.267226
  H      -1.359061      0.788566      6.001877
  C      -9.954377      1.123802      7.000688
  C      -8.811596      1.794820      7.732599
  O      -8.869097      2.973942      8.091154
  N      -7.716457      0.983695      7.923701
  C      -6.460349      1.324242      8.444368
  C      -5.446210      0.349801      8.400979
  C      -4.159845      0.653894      8.835860
  C      -3.873984      1.930434      9.306627
  F      -2.589686      2.212065      9.638774
  C      -4.860062      2.922975      9.376238
  C      -4.535599      4.328614      9.781529
  O      -3.721909      4.589184     10.652016
  C      -5.234860      5.456170      8.986911
  C      -5.161883      5.172271      7.509789
  C      -6.297710      4.729981      6.804939
  C      -6.135790      4.154043      5.553960
  N      -4.927075      4.079942      4.988288
  C      -3.843219      4.654527      5.572717
  C      -3.918898      5.184926      6.871235
  C      -6.158470      2.591546      8.959600
  C      -3.722692     -3.365773      9.125390
  C      -3.643574     -3.039681      7.653746
  O      -4.588020     -2.568941      7.017508
  N      -2.430915     -3.335739      7.069409
  C      -2.089810     -3.204578      5.710904
  C      -0.744230     -2.969917      5.380461
  C      -0.357775     -2.868281      4.049972
  C      -1.315470     -2.983841      3.049334
  F      -0.865944     -2.874321      1.768995
  C      -2.670084     -3.218623      3.331867
  C      -3.780460     -3.409956      2.335240
  O      -4.858576     -3.855019      2.705191
  C      -3.619921     -2.966900      0.875295
  C      -4.001268     -1.507261      0.807679
  C      -5.346549     -1.151292      0.526396
  C      -5.691043      0.172822      0.575269
  N      -4.785120      1.115545      0.927330
  C      -3.484076      0.834061      1.300042
  C      -3.086335     -0.525070      1.138357
  C      -3.029706     -3.333997      4.687676
  C      -5.984409     -5.670192     12.488834
  C      -5.892771     -5.862975     10.992358
  O      -5.016224     -6.548306     10.466562
  N      -6.870300     -5.219748     10.262233
  C      -6.985421     -5.235517      8.855677
  C      -6.748306     -6.404493      8.110647
  C      -6.892192     -6.381684      6.727350
  C      -7.252835     -5.200075      6.089773
  F      -7.410442     -5.241429      4.743695
  C      -7.471859     -4.008853      6.796744
  C      -7.712669     -2.663344      6.203096
  O      -8.058415     -1.736092      6.935596
  C      -7.483829     -2.442734      4.716271
  C      -7.170809     -1.016539      4.350958
  C      -8.097691     -0.177178      3.719126
  C      -7.675777      1.097311      3.338889
  N      -6.442914      1.577494      3.539935
  C      -5.550913      0.786148      4.194034
  C      -5.894242     -0.522503      4.605752
  C      -7.346072     -4.065919      8.195207
  H      -9.878033      1.372250      5.930672
  H      -9.941842      0.030945      7.094795
  H     -10.901102      1.528033      7.376663
  H      -7.794867      0.034891      7.542767
  H      -5.653877     -0.645901      8.003074
  H      -3.362037     -0.088541      8.792044
  H      -4.720639      6.385883      9.263166
  H      -6.282799      5.533445      9.316203
  H      -7.284170      4.735812      7.265514
  H      -6.957341      3.685652      5.011944
  H      -3.027365      5.546182      7.384719
  H      -6.953907      3.326916      9.015478
  H      -2.757681     -3.258674      9.639064
  H      -4.467705     -2.716557      9.598224
  H      -4.050816     -4.411081      9.242164
  H      -1.681507     -3.623419      7.692996
  H       0.002815     -2.871128      6.170680
  H       0.683154     -2.700881      3.773115
  H      -2.599022     -3.123366      0.515936
  H      -4.319876     -3.569569      0.284472
  H      -6.087989     -1.904523      0.269597
  H      -6.689121      0.541744      0.345151
  H      -2.061918     -0.801735      1.374113
  H      -4.071262     -3.541437      4.917613
  H      -5.001479     -5.359223     12.865730
  H      -6.743994     -4.940262     12.796496
  H      -6.219019     -6.640098     12.950327
  H      -7.464475     -4.561291     10.757774
  H      -6.460537     -7.323592      8.615886
  H      -6.738972     -7.281263      6.131042
  H      -8.392843     -2.794044      4.198282
  H      -6.673145     -3.097632      4.368003
  H      -9.112710     -0.512286      3.503519
  H      -8.371515      1.770537      2.826530
  H      -5.166305     -1.163529      5.101306
  H      -7.497630     -3.138482      8.749596
  N      -4.585202      3.970982      2.208568
  N      -5.543572      3.984951      1.258506
  H      -6.477252      3.824641      1.655853
  H      -5.520710      4.826983      0.675717
  H      -5.079457      2.105519      0.933034
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148820816780
  N      -2.783502      4.475005      4.724954
  Mo     -3.724858      3.077832      3.463948
  N      -4.295861      1.319038      4.374805
  C      -3.349415      0.540861      5.168559
  C      -2.153818      1.404290      5.537379
  N      -1.658963      2.096647      4.328394
  C      -0.725742      3.213277      4.607406
  C      -1.447486      4.362471      5.292820
  C      -1.026560      1.155998      3.373281
  C      -1.331081      1.628322      1.962748
  N      -2.766359      1.829827      1.818961
  H      -0.865031      5.288584      5.153563
  H      -1.513372      4.183432      6.380081
  H      -0.338013      3.548093      3.635492
  H       0.132602      2.866269      5.210140
  H      -0.926854      0.921163      1.221217
  H      -0.835779      2.593065      1.768273
  H      -1.455490      0.157744      3.525367
  H       0.058227      1.085875      3.565467
  H      -3.823947      0.191677      6.099796
  H      -3.029018     -0.368453      4.626609
  H      -2.461868      2.166589      6.266808
  H      -1.359178      0.791999      6.002365
  C      -9.952954      1.125205      6.998682
  C      -8.810707      1.798201      7.729608
  O      -8.870240      2.977123      8.088531
  N      -7.714747      0.988422      7.921573
  C      -6.459342      1.330446      8.443001
  C      -5.444366      0.356793      8.401095
  C      -4.158634      0.662181      8.836949
  C      -3.874125      1.939316      9.306952
  F      -2.590330      2.222220      9.639979
  C      -4.860991      2.931198      9.374758
  C      -4.537797      4.337510      9.778702
  O      -3.725569      4.599576     10.650111
  C      -5.237019      5.463784      8.982194
  C      -5.163271      5.178111      7.505441
  C      -6.298822      4.735208      6.800549
  C      -6.136371      4.157690      5.550379
  N      -4.927412      4.082825      4.985366
  C      -3.843737      4.658077      5.569531
  C      -3.919972      5.189866      6.867453
  C      -6.158866      2.598359      8.957544
  C      -3.727033     -3.363476      9.128766
  C      -3.645432     -3.037476      7.657265
  O      -4.586625     -2.560460      7.020870
  N      -2.434718     -3.341880      7.073052
  C      -2.092495     -3.212632      5.714627
  C      -0.745673     -2.984665      5.384587
  C      -0.358439     -2.884430      4.054223
  C      -1.316418     -2.994929      3.053290
  F      -0.865791     -2.887428      1.773153
  C      -2.672234     -3.223435      3.335355
  C      -3.783320     -3.409660      2.338473
  O      -4.861848     -3.854771      2.707162
  C      -3.620779     -2.967732      0.878361
  C      -4.001284     -1.507876      0.809583
  C      -5.346307     -1.151559      0.527434
  C      -5.690379      0.172703      0.575396
  N      -4.784277      1.115257      0.927367
  C      -3.483505      0.833550      1.300547
  C      -3.086084     -0.525810      1.139873
  C      -3.032684     -3.337460      4.691077
  C      -5.979827     -5.688465     12.484185
  C      -5.887733     -5.874757     10.986902
  O      -5.008401     -6.554070     10.457906
  N      -6.868259     -5.232791     10.259728
  C      -6.982644     -5.243380      8.852933
  C      -6.745757     -6.410189      8.104504
  C      -6.889210     -6.383279      6.721262
  C      -7.249671     -5.199662      6.087250
  F      -7.406835     -5.236839      4.741006
  C      -7.468401     -4.010482      6.797656
  C      -7.709305     -2.663382      6.207653
  O      -8.054272     -1.737900      6.942753
  C      -7.483876     -2.440036      4.720757
  C      -7.171729     -1.013330      4.356584
  C      -8.099779     -0.173464      3.727131
  C      -7.678236      1.100942      3.346125
  N      -6.444689      1.580581      3.544287
  C      -5.551601      0.788872      4.196438
  C      -5.894585     -0.519583      4.609042
  C      -7.342488     -4.071605      8.195996
  H      -9.879242      1.375723      5.928994
  H      -9.937426      0.032242      7.091100
  H     -10.900112      1.526276      7.377027
  H      -7.791933      0.039330      7.541053
  H      -5.650962     -0.639379      8.003777
  H      -3.360269     -0.079696      8.794452
  H      -4.723216      6.393996      9.257551
  H      -6.285140      5.541195      9.310898
  H      -7.285514      4.741721      7.260582
  H      -6.957732      3.688737      5.008544
  H      -3.028634      5.551617      7.380938
  H      -6.954890      3.333160      9.012177
  H      -2.762162     -3.258792      9.643251
  H      -4.470687     -2.712129      9.600746
  H      -4.057905     -4.407958      9.245397
  H      -1.687231     -3.634136      7.696826
  H       0.001657     -2.889702      6.175007
  H       0.683362     -2.722000      3.777675
  H      -2.599675     -3.125155      0.520059
  H      -4.320641     -3.570189      0.287217
  H      -6.087895     -1.904684      0.270740
  H      -6.688154      0.541891      0.344438
  H      -2.061853     -0.802646      1.376104
  H      -4.075278     -3.539959      4.920657
  H      -4.997218     -5.378413     12.862642
  H      -6.739837     -4.959956     12.794247
  H      -6.214522     -6.660177     12.941764
  H      -7.465085     -4.578752     10.757952
  H      -6.458574     -7.330944      8.607116
  H      -6.736064     -7.281048      6.122215
  H      -8.394123     -2.790530      4.204364
  H      -6.674082     -3.094453      4.369448
  H      -9.115377     -0.508225      3.513638
  H      -8.374859      1.774476      2.835370
  H      -5.165854     -1.160848      5.103112
  H      -7.493884     -3.145805      8.753132
  N      -4.584853      3.971230      2.205938
  N      -5.543085      3.985074      1.255617
  H      -6.476881      3.824648      1.652601
  H      -5.520116      4.827150      0.672876
  H      -5.079117      2.105702      0.929484
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148824009220
  N      -2.782106      4.475295      4.725500
  Mo     -3.723861      3.078361      3.464454
  N      -4.296230      1.320340      4.375821
  C      -3.350119      0.541581      5.169424
  C      -2.154185      1.404362      5.538486
  N      -1.658642      2.096253      4.329528
  C      -0.725024      3.212562      4.608589
  C      -1.446426      4.361984      5.293962
  C      -1.026358      1.155053      3.374869
  C      -1.330607      1.626840      1.964084
  N      -2.765801      1.828741      1.820327
  H      -0.863440      5.287832      5.155144
  H      -1.512846      4.182762      6.381167
  H      -0.337182      3.547251      3.636670
  H       0.133175      2.865257      5.211356
  H      -0.926584      0.919192      1.222915
  H      -0.834954      2.591328      1.769208
  H      -1.455551      0.156978      3.527330
  H       0.058387      1.084765      3.567216
  H      -3.824896      0.192416      6.100535
  H      -3.030122     -0.367797      4.627343
  H      -2.462061      2.166888      6.267746
  H      -1.359992      0.791704      6.003757
  C      -9.953527      1.127948      6.990325
  C      -8.812549      1.800950      7.723231
  O      -8.872573      2.980304      8.080724
  N      -7.716578      0.991606      7.916597
  C      -6.462013      1.333891      8.440017
  C      -5.447127      0.360085      8.400074
  C      -4.162051      0.665375      8.837902
  C      -3.878088      1.942600      9.307995
  F      -2.594808      2.225402      9.643102
  C      -4.864899      2.934672      9.373924
  C      -4.542062      4.340913      9.778495
  O      -3.731168      4.602603     10.651270
  C      -5.238752      5.467661      8.980389
  C      -5.163615      5.181562      7.503795
  C      -6.298989      4.740094      6.797777
  C      -6.135931      4.161770      5.548080
  N      -4.926474      4.085139      4.984409
  C      -3.842691      4.659494      5.569342
  C      -3.919615      5.191582      6.867104
  C      -6.162195      2.601914      8.954725
  C      -3.729133     -3.361255      9.129916
  C      -3.646133     -3.036081      7.658350
  O      -4.584464     -2.553302      7.022080
  N      -2.437181     -3.347260      7.073973
  C      -2.094543     -3.218561      5.715586
  C      -0.747168     -2.994238      5.385368
  C      -0.360038     -2.894163      4.054950
  C      -1.318549     -3.001446      3.054179
  F      -0.867872     -2.894352      1.774013
  C      -2.674872     -3.226769      3.336399
  C      -3.786640     -3.410115      2.339757
  O      -4.865908     -3.853423      2.708466
  C      -3.623478     -2.968358      0.879655
  C      -4.002955     -1.508193      0.811187
  C      -5.347943     -1.151005      0.529908
  C      -5.691174      0.173456      0.578185
  N      -4.784260      1.115369      0.929720
  C      -3.483487      0.832823      1.302152
  C      -3.086936     -0.526779      1.141157
  C      -3.035267     -3.340428      4.692169
  C      -5.970011     -5.696106     12.481258
  C      -5.879248     -5.878225     10.983367
  O      -4.996416     -6.550483     10.451135
  N      -6.864513     -5.240067     10.259301
  C      -6.978967     -5.247105      8.852316
  C      -6.742156     -6.412556      8.101819
  C      -6.885755     -6.383289      6.718672
  C      -7.246712     -5.198552      6.086954
  F      -7.403974     -5.233284      4.740673
  C      -7.465186     -4.010614      6.799425
  C      -7.706315     -2.662644      6.211541
  O      -8.050946     -1.738249      6.948179
  C      -7.484116     -2.438217      4.724353
  C      -7.172467     -1.011452      4.360039
  C      -8.101162     -0.171373      3.731833
  C      -7.679644      1.102776      3.349860
  N      -6.445735      1.582158      3.546470
  C      -5.552226      0.790461      4.197990
  C      -5.894919     -0.517960      4.610832
  C      -7.338715     -4.074098      8.197681
  H      -9.883674      1.386815      5.922419
  H      -9.933309      0.034453      7.075073
  H     -10.901540      1.522292      7.373747
  H      -7.793072      0.042202      7.536559
  H      -5.653275     -0.636222      8.002865
  H      -3.363830     -0.076722      8.796966
  H      -4.724160      6.397335      9.256111
  H      -6.287178      5.546533      9.307796
  H      -7.286187      4.748059      7.256669
  H      -6.957305      3.693629      5.005588
  H      -3.028358      5.552396      7.381401
  H      -6.958192      3.336811      9.007994
  H      -2.765066     -3.253290      9.645327
  H      -4.475011     -2.711290      9.600188
  H      -4.057012     -4.406625      9.247256
  H      -1.691004     -3.643059      7.697669
  H       0.000610     -2.901718      6.175656
  H       0.682115     -2.734316      3.778221
  H      -2.602471     -3.126525      0.521404
  H      -4.323830     -3.570138      0.288411
  H      -6.090146     -1.903663      0.273612
  H      -6.688831      0.543324      0.347799
  H      -2.062770     -0.804307      1.376841
  H      -4.078356     -3.540256      4.921856
  H      -4.989113     -5.379194     12.858564
  H      -6.734749     -4.973621     12.793841
  H      -6.196839     -6.670297     12.937369
  H      -7.464626     -4.590866     10.759924
  H      -6.455004     -7.334244      8.602802
  H      -6.732556     -7.279882      6.117886
  H      -8.395493     -2.788382      4.209691
  H      -6.675124     -3.092539      4.370916
  H      -9.117170     -0.505835      3.519792
  H      -8.376685      1.776392      2.839786
  H      -5.165735     -1.159387      5.104003
  H      -7.489902     -3.149294      8.756496
  N      -4.582704      3.971411      2.205544
  N      -5.540105      3.986625      1.254183
  H      -6.474635      3.828652      1.650403
  H      -5.514707      4.828403      0.671079
  H      -5.079009      2.107106      0.928830
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148833438526
  N      -2.779281      4.474750      4.726129
  Mo     -3.722069      3.078353      3.465505
  N      -4.297187      1.322571      4.378861
  C      -3.351191      0.541960      5.170925
  C      -2.154269      1.403200      5.540190
  N      -1.657575      2.094321      4.331267
  C      -0.723415      3.210227      4.610214
  C      -1.444233      4.359982      5.295634
  C      -1.025626      1.152234      3.377258
  C      -1.330749      1.622431      1.966098
  N      -2.765960      1.824424      1.823368
  H      -0.860277      5.285362      5.157685
  H      -1.511585      4.180354      6.382729
  H      -0.335651      3.544726      3.638177
  H       0.134747      2.862632      5.212870
  H      -0.927395      0.913817      1.225485
  H      -0.835009      2.586616      1.769836
  H      -1.454477      0.154193      3.531035
  H       0.059242      1.082438      3.569034
  H      -3.825792      0.192309      6.101923
  H      -3.032386     -0.367206      4.627757
  H      -2.461491      2.166100      6.269328
  H      -1.360966      0.789616      6.005760
  C      -9.952741      1.137827      6.971398
  C      -8.812598      1.809536      7.706780
  O      -8.874479      2.988019      8.066955
  N      -7.716870      1.000376      7.901329
  C      -6.464256      1.341908      8.430091
  C      -5.449817      0.367528      8.393890
  C      -4.166252      0.671957      8.836690
  C      -3.883354      1.948891      9.308160
  F      -2.601182      2.230987      9.648031
  C      -4.869829      2.941535      9.370502
  C      -4.547575      4.347468      9.776650
  O      -3.741568      4.608238     10.654214
  C      -5.240510      5.475175      8.976618
  C      -5.163342      5.188929      7.500210
  C      -6.298710      4.750555      6.792306
  C      -6.135043      4.170453      5.543532
  N      -4.924765      4.089711      4.982240
  C      -3.840534      4.662074      5.568400
  C      -3.918186      5.195117      6.865710
  C      -6.165759      2.609603      8.946378
  C      -3.733617     -3.355436      9.136063
  C      -3.648516     -3.032691      7.664135
  O      -4.583420     -2.544744      7.026783
  N      -2.441484     -3.352415      7.080361
  C      -2.098025     -3.224617      5.722063
  C      -0.750357     -3.002412      5.391851
  C      -0.363138     -2.902947      4.061377
  C      -1.321902     -3.008549      3.060694
  F      -0.871085     -2.902055      1.780521
  C      -2.678614     -3.231853      3.342950
  C      -3.790798     -3.413582      2.346494
  O      -4.870718     -3.855094      2.715503
  C      -3.627268     -2.972674      0.886173
  C      -4.005902     -1.512290      0.817335
  C      -5.351019     -1.154529      0.537339
  C      -5.693433      0.170151      0.585240
  N      -4.785642      1.111741      0.935351
  C      -3.484594      0.828666      1.306526
  C      -3.088947     -0.531262      1.145804
  C      -3.038986     -3.345185      4.698734
  C      -5.947430     -5.714409     12.470151
  C      -5.863505     -5.890698     10.971197
  O      -4.977961     -6.553999     10.432133
  N      -6.855604     -5.255602     10.253970
  C      -6.972913     -5.256243      8.846979
  C      -6.738053     -6.419016      8.091846
  C      -6.884506     -6.384792      6.709160
  C      -7.246644     -5.197638      6.082616
  F      -7.407487     -5.227828      4.736698
  C      -7.462852     -4.012058      6.799747
  C      -7.704972     -2.662003      6.217056
  O      -8.047327     -1.740101      6.957926
  C      -7.487722     -2.433268      4.729766
  C      -7.176178     -1.005900      4.367705
  C      -8.106016     -0.163667      3.744141
  C      -7.683995      1.110288      3.362089
  N      -6.448742      1.587789      3.554949
  C      -5.554340      0.794391      4.203059
  C      -5.897241     -0.514248      4.614999
  C      -7.333212     -4.080602      8.197568
  H      -9.900386      1.426219      5.910193
  H      -9.916527      0.042984      7.027852
  H     -10.901591      1.508799      7.375980
  H      -7.792387      0.050711      7.521537
  H      -5.654877     -0.628659      7.995924
  H      -3.368396     -0.070672      8.798634
  H      -4.724877      6.403987      9.253315
  H      -6.289431      5.555951      9.302091
  H      -7.286748      4.761725      7.249276
  H      -6.956730      3.703978      5.000115
  H      -3.026773      5.553635      7.381349
  H      -6.961513      3.344942      8.996888
  H      -2.771782     -3.237423      9.653594
  H      -4.486387     -2.710702      9.602329
  H      -4.051904     -4.403586      9.255405
  H      -1.697019     -3.651728      7.704443
  H      -0.002468     -2.910987      6.182152
  H       0.679241     -2.744748      3.784549
  H      -2.606416     -3.131586      0.527925
  H      -4.328088     -3.574185      0.295199
  H      -6.093877     -1.906951      0.282262
  H      -6.691073      0.540506      0.355562
  H      -2.064705     -0.809318      1.380594
  H      -4.082341     -3.543634      4.928475
  H      -4.973693     -5.367170     12.839717
  H      -6.731332     -5.016527     12.790911
  H      -6.138836     -6.696140     12.925971
  H      -7.458610     -4.613031     10.759643
  H      -6.450442     -7.342701      8.588952
  H      -6.733021     -7.279209      6.104711
  H      -8.401012     -2.781557      4.217222
  H      -6.680352     -3.087132      4.371821
  H      -9.123243     -0.496409      3.535247
  H      -8.381745      1.785328      2.854872
  H      -5.167140     -1.157390      5.104509
  H      -7.482726     -3.157820      8.760148
  N      -4.579403      3.970173      2.204802
  N      -5.537873      3.984736      1.254185
  H      -6.472275      3.830068      1.652007
  H      -5.511249      4.825029      0.668982
  H      -5.080183      2.103903      0.932564
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148840133603
  N      -2.772827      4.471058      4.732454
  Mo     -3.717981      3.077613      3.471061
  N      -4.298423      1.325761      4.386871
  C      -3.352109      0.540126      5.173986
  C      -2.153043      1.397654      5.544427
  N      -1.654264      2.088677      4.336308
  C      -0.719280      3.203636      4.616155
  C      -1.439039      4.352678      5.303754
  C      -1.023208      1.146072      3.382227
  C      -1.331408      1.614233      1.971009
  N      -2.766847      1.816001      1.831579
  H      -0.853330      5.277467      5.169092
  H      -1.508114      4.170379      6.390334
  H      -0.332359      3.539352      3.644146
  H       0.139292      2.854955      5.217614
  H      -0.929681      0.904536      1.230543
  H      -0.836012      2.578199      1.772570
  H      -1.450673      0.147717      3.537979
  H       0.062089      1.077704      3.571922
  H      -3.825827      0.187741      6.104332
  H      -3.035798     -0.367562      4.626802
  H      -2.458783      2.160378      6.274350
  H      -1.361507      0.781544      6.009681
  C      -9.951829      1.162509      6.922512
  C      -8.813851      1.827761      7.667065
  O      -8.879975      3.002989      8.037354
  N      -7.719057      1.018117      7.862507
  C      -6.471650      1.355997      8.406227
  C      -5.459095      0.379434      8.379162
  C      -4.179502      0.680348      8.835623
  C      -3.898728      1.955914      9.311993
  F      -2.619500      2.234951      9.665194
  C      -4.883732      2.950499      9.366014
  C      -4.562668      4.354887      9.778564
  O      -3.766826      4.611743     10.666489
  C      -5.244308      5.486273      8.974032
  C      -5.162305      5.200347      7.497950
  C      -6.297712      4.770013      6.785303
  C      -6.132839      4.187021      5.538048
  N      -4.920803      4.097325      4.981992
  C      -3.835498      4.664382      5.571531
  C      -3.914538      5.197953      6.868492
  C      -6.176010      2.622053      8.928157
  C      -3.742244     -3.345579      9.141558
  C      -3.652769     -3.028079      7.668896
  O      -4.580275     -2.529382      7.029090
  N      -2.450090     -3.366253      7.086439
  C      -2.104895     -3.239793      5.728356
  C      -0.756794     -3.021135      5.398092
  C      -0.369643     -2.922094      4.067463
  C      -1.329049     -3.024050      3.067091
  F      -0.878482     -2.917506      1.786811
  C      -2.686363     -3.243951      3.349498
  C      -3.799246     -3.421671      2.353215
  O      -4.880255     -3.860922      2.721913
  C      -3.634916     -2.979694      0.893372
  C      -4.012229     -1.518827      0.826803
  C      -5.357953     -1.159827      0.551055
  C      -5.699133      0.165077      0.601024
  N      -4.789523      1.105634      0.949197
  C      -3.487557      0.821222      1.316452
  C      -3.093483     -0.538985      1.153639
  C      -3.046431     -3.357668      4.705285
  C      -5.900292     -5.734675     12.453719
  C      -5.829463     -5.900590     10.952989
  O      -4.936238     -6.543188     10.401294
  N      -6.837925     -5.277624     10.248552
  C      -6.960125     -5.268010      8.841456
  C      -6.726294     -6.426331      8.079479
  C      -6.877371     -6.385106      6.697594
  C      -7.243600     -5.194977      6.078951
  F      -7.410625     -5.218998      4.733790
  C      -7.458069     -4.013204      6.802964
  C      -7.703979     -2.660547      6.227938
  O      -8.042889     -1.742695      6.975585
  C      -7.493628     -2.425276      4.740592
  C      -7.182078     -0.997142      4.381548
  C      -8.113273     -0.151483      3.764852
  C      -7.690294      1.122266      3.383293
  N      -6.453102      1.596880      3.570996
  C      -5.557605      0.800644      4.213831
  C      -5.900929     -0.508548      4.623528
  C      -7.323109     -4.089009      8.200128
  H      -9.948535      1.532516      5.885889
  H      -9.873974      0.068878      6.897026
  H     -10.900021      1.465809      7.382473
  H      -7.792538      0.068535      7.481491
  H      -5.661910     -0.615896      7.978195
  H      -3.383040     -0.064133      8.804692
  H      -4.725081      6.412197      9.253763
  H      -6.294361      5.572878      9.294591
  H      -7.287633      4.788472      7.237893
  H      -6.955337      3.725142      4.992042
  H      -3.022700      5.550559      7.387484
  H      -6.970686      3.358979      8.972024
  H      -2.786200     -3.202532      9.663841
  H      -4.511968     -2.714693      9.598523
  H      -4.036139     -4.400395      9.265563
  H      -1.709409     -3.673290      7.711304
  H      -0.008637     -2.931917      6.188371
  H       0.673063     -2.766586      3.790332
  H      -2.614250     -3.139160      0.534902
  H      -4.336507     -3.579641      0.301713
  H      -6.102077     -1.911560      0.297674
  H      -6.697095      0.536505      0.374441
  H      -2.068835     -0.818265      1.385376
  H      -4.090251     -3.553724      4.935169
  H      -4.953448     -5.303241     12.805354
  H      -6.734723     -5.107598     12.792305
  H      -5.993856     -6.730070     12.909575
  H      -7.450231     -4.651253     10.763258
  H      -6.436389     -7.352497      8.570810
  H      -6.727120     -7.275937      6.087580
  H      -8.409448     -2.771120      4.230920
  H      -6.688395     -3.078335      4.376375
  H      -9.132391     -0.481243      3.560577
  H      -8.388897      1.799642      2.880384
  H      -5.169576     -1.154573      5.107204
  H      -7.471303     -3.169527      8.768384
  N      -4.572827      3.968370      2.207963
  N      -5.536430      3.980457      1.261915
  H      -6.468918      3.829718      1.665667
  H      -5.511140      4.818347      0.673219
  H      -5.083332      2.098166      0.946122
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148845199274
  N      -2.775772      4.471144      4.733028
  Mo     -3.719240      3.077360      3.470492
  N      -4.298221      1.322906      4.383065
  C      -3.352931      0.539561      5.173578
  C      -2.154907      1.398493      5.544179
  N      -1.656323      2.089704      4.336001
  C      -0.721425      3.204741      4.616363
  C      -1.441558      4.353807      5.303738
  C      -1.024720      1.147513      3.381834
  C      -1.330355      1.617623      1.970668
  N      -2.765421      1.820542      1.828895
  H      -0.856421      5.278858      5.168455
  H      -1.510106      4.171865      6.390396
  H      -0.333919      3.540499      3.644624
  H       0.136758      2.855870      5.218249
  H      -0.927869      0.908565      1.230003
  H      -0.833990      2.581453      1.774084
  H      -1.453264      0.149388      3.535988
  H       0.060240      1.078060      3.573088
  H      -3.827844      0.188762      6.103953
  H      -3.035208     -0.369078      4.628817
  H      -2.461543      2.161280      6.273664
  H      -1.362883      0.783410      6.009930
  C      -9.958834      1.146667      6.955857
  C      -8.816862      1.814788      7.691711
  O      -8.879273      2.991854      8.056609
  N      -7.721498      1.004939      7.884265
  C      -6.470771      1.343953      8.419416
  C      -5.457694      0.368111      8.386519
  C      -4.175505      0.670134      8.834912
  C      -3.892804      1.945995      9.309311
  F      -2.611670      2.225931      9.654796
  C      -4.878159      2.939897      9.369019
  C      -4.556004      4.344495      9.779978
  O      -3.755318      4.602042     10.663329
  C      -5.242929      5.475173      8.978990
  C      -5.163388      5.191027      7.502430
  C      -6.298626      4.757332      6.791465
  C      -6.134038      4.176980      5.542898
  N      -4.922649      4.092013      4.984595
  C      -3.838042      4.661181      5.573298
  C      -3.916805      5.193549      6.870757
  C      -6.172655      2.610614      8.938494
  C      -3.735350     -3.350344      9.134341
  C      -3.648300     -3.031266      7.661775
  O      -4.578725     -2.536320      7.023311
  N      -2.444422     -3.363120      7.078236
  C      -2.100267     -3.235188      5.720030
  C      -0.752483     -3.014874      5.389424
  C      -0.365838     -2.914642      4.058766
  C      -1.325428     -3.017125      3.058595
  F      -0.875513     -2.909138      1.778228
  C      -2.682373     -3.238579      3.341331
  C      -3.795309     -3.416863      2.345244
  O      -4.876743     -3.854427      2.714673
  C      -3.631556     -2.974490      0.885457
  C      -4.008867     -1.513643      0.818988
  C      -5.353825     -1.154375      0.540155
  C      -5.695058      0.170507      0.590124
  N      -4.786255      1.110806      0.941023
  C      -3.485213      0.826147      1.311292
  C      -3.090879     -0.533972      1.148621
  C      -3.042000     -3.353315      4.697161
  C      -5.923613     -5.704617     12.466257
  C      -5.846262     -5.881421     10.967042
  O      -4.956812     -6.536321     10.423983
  N      -6.846373     -5.254474     10.253984
  C      -6.965491     -5.253578      8.846896
  C      -6.728059     -6.415304      8.091089
  C      -6.875689     -6.380900      6.708588
  C      -7.241841     -5.194431      6.083027
  F      -7.404279     -5.224820      4.737372
  C      -7.460545     -4.009664      6.800819
  C      -7.707025     -2.660168      6.218629
  O      -8.051125     -1.739444      6.960282
  C      -7.490823     -2.430976      4.731201
  C      -7.178723     -1.003813      4.368963
  C      -8.107621     -0.161023      3.744941
  C      -7.684861      1.113071      3.364287
  N      -6.449587      1.590044      3.558324
  C      -5.555912      0.795819      4.206233
  C      -5.899524     -0.513036      4.616730
  C      -7.329306     -4.078485      8.198595
  H      -9.938819      1.482134      5.907647
  H      -9.898483      0.051586      6.965712
  H     -10.906012      1.479281      7.396863
  H      -7.797234      0.054901      7.505065
  H      -5.662128     -0.627305      7.986518
  H      -3.378611     -0.073668      8.799155
  H      -4.725274      6.402082      9.258353
  H      -6.292383      5.558674      9.302199
  H      -7.287693      4.771676      7.246146
  H      -6.955957      3.713187      4.997573
  H      -3.025272      5.548488      7.388677
  H      -6.967598      3.346987      8.986884
  H      -2.777573     -3.212610      9.654787
  H      -4.501124     -2.716722      9.594293
  H      -4.034328     -4.403793      9.257261
  H      -1.702197     -3.667784      7.702424
  H      -0.004126     -2.925405      6.179486
  H       0.676612     -2.757801      3.781431
  H      -2.610976     -3.133830      0.526632
  H      -4.333231     -3.574460      0.293918
  H      -6.097407     -1.905862      0.284454
  H      -6.692482      0.542051      0.361422
  H      -2.066807     -0.813384      1.382724
  H      -4.085561     -3.550443      4.927236
  H      -4.962244     -5.313583     12.825036
  H      -6.733164     -5.039541     12.792788
  H      -6.066854     -6.692146     12.926641
  H      -7.454558     -4.618856     10.762247
  H      -6.437596     -7.338489      8.587561
  H      -6.722250     -7.274511      6.103449
  H      -8.404288     -2.779303      4.219009
  H      -6.683549     -3.084745      4.372822
  H      -9.125022     -0.492868      3.535517
  H      -8.381965      1.788714      2.856991
  H      -5.169849     -1.157028      5.105684
  H      -7.480686     -3.156436      8.761865
  N      -4.574782      3.969206      2.208965
  N      -5.532904      3.986482      1.257621
  H      -6.468050      3.836415      1.655494
  H      -5.502622      4.826270      0.671840
  H      -5.080957      2.104522      0.937969
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148852287448
  N      -2.775210      4.469637      4.733547
  Mo     -3.718255      3.076461      3.470206
  N      -4.297902      1.321782      4.381955
  C      -3.353185      0.538206      5.172846
  C      -2.155166      1.396867      5.544079
  N      -1.656056      2.088206      4.336204
  C      -0.720987      3.202984      4.617133
  C      -1.441130      4.352070      5.304527
  C      -1.024461      1.146000      3.382019
  C      -1.329582      1.616472      1.970811
  N      -2.764513      1.820174      1.828523
  H      -0.855834      5.277063      5.169562
  H      -1.509954      4.169932      6.391133
  H      -0.333056      3.538867      3.645614
  H       0.136898      2.853781      5.219248
  H      -0.927216      0.907386      1.230098
  H      -0.832722      2.580104      1.774520
  H      -1.453369      0.147953      3.535917
  H       0.060431      1.076166      3.573551
  H      -3.828563      0.187437      6.103002
  H      -3.035444     -0.370470      4.628172
  H      -2.461878      2.159587      6.273601
  H      -1.363431      0.781534      6.009981
  C      -9.961895      1.149253      6.957440
  C      -8.819865      1.816080      7.694397
  O      -8.881041      2.993586      8.058091
  N      -7.724779      1.005715      7.886577
  C      -6.473830      1.344052      8.421759
  C      -5.461113      0.367848      8.388470
  C      -4.178673      0.669344      8.836488
  C      -3.895233      1.945147      9.310514
  F      -2.613859      2.224609      9.655526
  C      -4.880084      2.939467      9.370323
  C      -4.557162      4.344018      9.780768
  O      -3.755283      4.601444     10.663051
  C      -5.242999      5.474743      8.978921
  C      -5.163223      5.189762      7.502507
  C      -6.298416      4.756324      6.791252
  C      -6.133698      4.175964      5.542691
  N      -4.922264      4.090918      4.984511
  C      -3.837699      4.659744      5.573553
  C      -3.916521      5.191997      6.871074
  C      -6.174967      2.610601      8.940698
  C      -3.732129     -3.350178      9.135972
  C      -3.646589     -3.030791      7.663310
  O      -4.578076     -2.536758      7.025705
  N      -2.442811     -3.361224      7.078865
  C      -2.099497     -3.232904      5.720490
  C      -0.751920     -3.012263      5.389324
  C      -0.365767     -2.912213      4.058523
  C      -1.325703     -3.015287      3.058742
  F      -0.876085     -2.908037      1.778229
  C      -2.682568     -3.236921      3.342108
  C      -3.795985     -3.416307      2.346707
  O      -4.877272     -3.853015      2.717511
  C      -3.633614     -2.974554      0.886547
  C      -4.009834     -1.513523      0.819318
  C      -5.354383     -1.153489      0.539719
  C      -5.694694      0.171652      0.588796
  N      -4.785471      1.111523      0.939726
  C      -3.484690      0.826199      1.310526
  C      -3.091278     -0.534275      1.148682
  C      -3.041661     -3.351326      4.698074
  C      -5.920763     -5.702108     12.465155
  C      -5.845815     -5.883500     10.966378
  O      -4.959892     -6.544050     10.424421
  N      -6.842447     -5.251987     10.252486
  C      -6.963386     -5.252717      8.845665
  C      -6.727712     -6.415050      8.090180
  C      -6.877256     -6.381297      6.707840
  C      -7.243265     -5.194980      6.081984
  F      -7.407269     -5.225908      4.736511
  C      -7.460450     -4.009697      6.799428
  C      -7.706930     -2.660377      6.216788
  O      -8.051617     -1.739479      6.957949
  C      -7.491008     -2.431686      4.729194
  C      -7.178459     -1.004648      4.366822
  C      -8.107104     -0.161840      3.742505
  C      -7.684301      1.112365      3.362244
  N      -6.449088      1.589324      3.556760
  C      -5.555483      0.794796      4.204457
  C      -5.899319     -0.513973      4.615001
  C      -7.327627     -4.077837      8.197042
  H      -9.945137      1.490758      5.911106
  H      -9.899269      0.054288      6.961292
  H     -10.908862      1.477327      7.402343
  H      -7.800853      0.055841      7.507243
  H      -5.665975     -0.627417      7.988347
  H      -3.382096     -0.074737      8.800494
  H      -4.724702      6.401403      9.257899
  H      -6.292452      5.559249      9.301854
  H      -7.287607      4.771235      7.245642
  H      -6.955674      3.712579      4.997067
  H      -3.025025      5.546834      7.389120
  H      -6.969604      3.347221      8.989518
  H      -2.773695     -3.213189      9.655401
  H      -4.496976     -2.716233      9.597022
  H      -4.031758     -4.403428      9.258881
  H      -1.699950     -3.665463      7.702498
  H      -0.003286     -2.922521      6.179091
  H       0.676568     -2.755320      3.780783
  H      -2.613600     -3.134866      0.526784
  H      -4.336288     -3.574351      0.296002
  H      -6.098343     -1.904580      0.283946
  H      -6.691701      0.543765      0.359253
  H      -2.067556     -0.814282      1.383611
  H      -4.084999     -3.548997      4.928657
  H      -4.959697     -5.307304     12.820768
  H      -6.731439     -5.038363     12.791539
  H      -6.059843     -6.688704     12.928770
  H      -7.447482     -4.612966     10.760235
  H      -6.437153     -7.338075      8.586811
  H      -6.725277     -7.275424      6.103094
  H      -8.404720     -2.779693      4.217248
  H      -6.684106     -3.085909      4.370844
  H      -9.124496     -0.493633      3.532848
  H      -8.381409      1.788206      2.855204
  H      -5.169871     -1.157915      5.104412
  H      -7.478004     -3.155402      8.759966
  N      -4.573732      3.968698      2.208962
  N      -5.530884      3.986596      1.256789
  H      -6.466390      3.836455      1.653827
  H      -5.499883      4.826549      0.671292
  H      -5.078693      2.104616      0.937111
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148858151927
  N      -2.774024      4.465395      4.737603
  Mo     -3.715975      3.073641      3.472375
  N      -4.295349      1.318586      4.382871
  C      -3.350655      0.534472      5.173256
  C      -2.152691      1.392963      5.545376
  N      -1.653400      2.085566      4.338308
  C      -0.719104      3.200497      4.620345
  C      -1.440066      4.348311      5.308700
  C      -1.021522      1.144342      3.383355
  C      -1.327194      1.615377      1.972575
  N      -2.762243      1.819007      1.830107
  H      -0.855363      5.273830      5.174799
  H      -1.509001      4.165126      6.395125
  H      -0.331379      3.537594      3.649161
  H       0.139053      2.851370      5.222122
  H      -0.924770      0.906816      1.231377
  H      -0.830576      2.579246      1.776828
  H      -1.449936      0.145926      3.536632
  H       0.063460      1.074918      3.574545
  H      -3.826016      0.182672      6.103040
  H      -3.032772     -0.373597      4.627660
  H      -2.459592      2.154949      6.275584
  H      -1.361053      0.777183      6.010882
  C      -9.972215      1.158787      6.961540
  C      -8.826406      1.820463      7.697294
  O      -8.885116      2.997128      8.064301
  N      -7.732056      1.008176      7.884960
  C      -6.480871      1.343041      8.422002
  C      -5.469969      0.364900      8.388173
  C      -4.187303      0.663404      8.837565
  C      -3.901731      1.938121      9.313379
  F      -2.620130      2.214713      9.659964
  C      -4.884650      2.934250      9.373378
  C      -4.559545      4.338000      9.784709
  O      -3.758397      4.593794     10.668102
  C      -5.242831      5.469942      8.982351
  C      -5.162745      5.184768      7.506016
  C      -6.297827      4.751592      6.794315
  C      -6.132874      4.171545      5.545608
  N      -4.921363      4.086589      4.987598
  C      -3.837023      4.655078      5.577172
  C      -3.915849      5.186805      6.874919
  C      -6.179852      2.608356      8.942648
  C      -3.729464     -3.351466      9.130477
  C      -3.646193     -3.032341      7.657539
  O      -4.579005     -2.539398      7.020986
  N      -2.442134     -3.360382      7.072402
  C      -2.098950     -3.231151      5.714049
  C      -0.751617     -3.008371      5.383247
  C      -0.365216     -2.907698      4.052558
  C      -1.324667     -3.012600      3.052515
  F      -0.874861     -2.904813      1.772125
  C      -2.681234     -3.236473      3.335545
  C      -3.793707     -3.418114      2.339507
  O      -4.873495     -3.859726      2.708841
  C      -3.631380     -2.974119      0.880108
  C      -4.007216     -1.512958      0.814865
  C      -5.351393     -1.152302      0.534167
  C      -5.691580      0.172835      0.584848
  N      -4.782560      1.112024      0.938257
  C      -3.482307      0.825874      1.310255
  C      -3.088978     -0.534392      1.146972
  C      -3.040644     -3.351056      4.691400
  C      -5.913239     -5.682824     12.467702
  C      -5.842704     -5.871143     10.969583
  O      -4.960988     -6.538515     10.429018
  N      -6.837902     -5.238483     10.255067
  C      -6.962681     -5.244580      8.848601
  C      -6.730540     -6.409834      8.096536
  C      -6.883923     -6.380711      6.714500
  C      -7.249683     -5.196000      6.085484
  F      -7.418117     -5.231536      4.740675
  C      -7.463596     -4.007969      6.799461
  C      -7.710531     -2.660279      6.213042
  O      -8.055821     -1.737611      6.951797
  C      -7.489833     -2.434258      4.725690
  C      -7.175740     -1.007888      4.362005
  C      -8.101907     -0.166323      3.732569
  C      -7.678634      1.108210      3.354006
  N      -6.444563      1.586022      3.553196
  C      -5.552655      0.791750      4.203650
  C      -5.897733     -0.516466      4.614779
  C      -7.327540     -4.071540      8.196942
  H      -9.990160      1.546397      5.931496
  H      -9.888239      0.066254      6.917649
  H     -10.914442      1.447603      7.442851
  H      -7.809731      0.059037      7.504410
  H      -5.676499     -0.629480      7.986722
  H      -3.392061     -0.082111      8.801470
  H      -4.723187      6.395745      9.261668
  H      -6.292278      5.556212      9.304942
  H      -7.287123      4.766981      7.248476
  H      -6.954838      3.708575      4.999573
  H      -3.024372      5.541259      7.393238
  H      -6.973143      3.346388      8.991790
  H      -2.771254     -3.209543      9.649028
  H      -4.496752     -2.720566      9.591612
  H      -4.024160     -4.406002      9.254184
  H      -1.698647     -3.663552      7.695795
  H      -0.003351     -2.917381      6.173222
  H       0.676957     -2.749137      3.775161
  H      -2.611328     -3.134119      0.520263
  H      -4.333984     -3.572925      0.288490
  H      -6.095152     -1.902896      0.276386
  H      -6.688360      0.545398      0.354979
  H      -2.065552     -0.814799      1.382813
  H      -4.083671     -3.550571      4.921721
  H      -4.965952     -5.246477     12.812380
  H      -6.747162     -5.050556     12.797707
  H      -6.006148     -6.671349     12.938359
  H      -7.441570     -4.597581     10.762003
  H      -6.439960     -7.331457      8.595698
  H      -6.735215     -7.277236      6.112504
  H      -8.402221     -2.782639      4.211669
  H      -6.682263     -3.089529      4.370904
  H      -9.118197     -0.498744      3.518757
  H      -8.374444      1.783614      2.844597
  H      -5.170219     -1.159233      5.108565
  H      -7.475701     -3.147078      8.757114
  N      -4.572495      3.967750      2.212672
  N      -5.534593      3.981898      1.266140
  H      -6.466753      3.823026      1.667560
  H      -5.512915      4.823501      0.682722
  H      -5.073334      2.101610      0.943239
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148866731505
  N      -2.773771      4.466001      4.737941
  Mo     -3.715807      3.074126      3.472813
  N      -4.295804      1.319350      4.383446
  C      -3.351331      0.535173      5.174087
  C      -2.153273      1.393464      5.546234
  N      -1.653709      2.085743      4.339080
  C      -0.719155      3.200559      4.620997
  C      -1.439898      4.348659      5.309211
  C      -1.021798      1.144192      3.384473
  C      -1.327020      1.614992      1.973514
  N      -2.761977      1.818858      1.830928
  H      -0.854963      5.274034      5.175293
  H      -1.508973      4.165582      6.395652
  H      -0.331391      3.537456      3.649749
  H       0.138926      2.851297      5.222800
  H      -0.924638      0.906115      1.232608
  H      -0.830121      2.578684      1.777572
  H      -1.450398      0.145946      3.537885
  H       0.063118      1.074640      3.575937
  H      -3.826872      0.183657      6.103851
  H      -3.033601     -0.373125      4.628760
  H      -2.460132      2.155617      6.276280
  H      -1.361784      0.777642      6.011934
  C      -9.972363      1.159259      6.956973
  C      -8.826176      1.822076      7.691086
  O      -8.885878      2.998621      8.058353
  N      -7.731957      1.010061      7.880189
  C      -6.481668      1.345074      8.419213
  C      -5.470990      0.366661      8.387700
  C      -4.189020      0.665089      8.839057
  C      -3.904015      1.939950      9.314845
  F      -2.623004      2.216417      9.663691
  C      -4.886896      2.936247      9.373039
  C      -4.562315      4.339922      9.785134
  O      -3.761317      4.595494     10.668734
  C      -5.243960      5.472117      8.981723
  C      -5.163182      5.186504      7.505527
  C      -6.298109      4.753485      6.793533
  C      -6.132837      4.173033      5.545076
  N      -4.921140      4.087603      4.987551
  C      -3.836823      4.656047      5.577285
  C      -3.916021      5.188006      6.874922
  C      -6.181359      2.610553      8.939875
  C      -3.732766     -3.351567      9.131281
  C      -3.647770     -3.032569      7.658445
  O      -4.578656     -2.536861      7.021242
  N      -2.444904     -3.365575      7.073648
  C      -2.101119     -3.236938      5.715398
  C      -0.753290     -3.017103      5.384675
  C      -0.366739     -2.916708      4.054002
  C      -1.326501     -3.018717      3.053958
  F      -0.876676     -2.910912      1.773565
  C      -2.683525     -3.239618      3.336883
  C      -3.796229     -3.418219      2.340614
  O      -4.877104     -3.857598      2.709471
  C      -3.632403     -2.974302      0.881337
  C      -4.007674     -1.512948      0.815862
  C      -5.351742     -1.151922      0.535091
  C      -5.691643      0.173274      0.585879
  N      -4.782359      1.112201      0.939221
  C      -3.482155      0.825784      1.311138
  C      -3.089142     -0.534614      1.147940
  C      -3.043111     -3.354284      4.692713
  C      -5.904995     -5.684985     12.465307
  C      -5.836475     -5.872606     10.966964
  O      -4.952740     -6.535570     10.424276
  N      -6.834573     -5.242253     10.254432
  C      -6.959446     -5.246064      8.847874
  C      -6.727024     -6.410373      8.094481
  C      -6.880416     -6.379756      6.712491
  C      -7.246914     -5.194463      6.084958
  F      -7.415407     -5.228433      4.740118
  C      -7.461080     -4.007333      6.800273
  C      -7.709017     -2.659286      6.215201
  O      -8.053602     -1.737286      6.955103
  C      -7.491128     -2.432677      4.727544
  C      -7.176868     -1.006421      4.363627
  C      -8.103113     -0.164575      3.734665
  C      -7.679486      1.109671      3.355528
  N      -6.445135      1.587052      3.554021
  C      -5.553307      0.792727      4.204480
  C      -5.898503     -0.515484      4.615541
  C      -7.324486     -4.072318      8.197675
  H      -9.997931      1.553796      5.929886
  H      -9.883467      0.067403      6.905844
  H     -10.913564      1.440211      7.445094
  H      -7.809146      0.060522      7.500385
  H      -5.677058     -0.627908      7.986500
  H      -3.393951     -0.080691      8.804596
  H      -4.723792      6.397609      9.261129
  H      -6.293554      5.559328      9.303558
  H      -7.287566      4.769152      7.247349
  H      -6.954692      3.710053      4.998909
  H      -3.024648      5.542369      7.393494
  H      -6.974571      3.348830      8.987212
  H      -2.775955     -3.205361      9.651283
  H      -4.503286     -2.723320      9.590563
  H      -4.023166     -4.407267      9.255226
  H      -1.702558     -3.671143      7.697253
  H      -0.004784     -2.928206      6.174659
  H       0.675766     -2.760347      3.776606
  H      -2.612084     -3.134748      0.522274
  H      -4.334847     -3.572758      0.289186
  H      -6.095702     -1.902343      0.277375
  H      -6.688354      0.546091      0.356130
  H      -2.065775     -0.815262      1.383729
  H      -4.086658     -3.551421      4.922962
  H      -4.958285     -5.246229     12.808574
  H      -6.739692     -5.054075     12.796042
  H      -5.995507     -6.673469     12.936336
  H      -7.439654     -4.603805     10.762811
  H      -6.436117     -7.332501      8.592574
  H      -6.731314     -7.275465      6.109379
  H      -8.404719     -2.780378      4.215182
  H      -6.684578     -3.088223      4.370845
  H      -9.119642     -0.496648      3.521428
  H      -8.375213      1.785166      2.846138
  H      -5.170928     -1.158573      5.108779
  H      -7.472751     -3.148532      8.758922
  N      -4.571874      3.967956      2.212771
  N      -5.532450      3.984416      1.264476
  H      -6.465692      3.827809      1.664306
  H      -5.507847      4.826209      0.681400
  H      -5.074089      2.103825      0.941479
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148868982451
  N      -2.774480      4.467602      4.735725
  Mo     -3.716213      3.074458      3.471381
  N      -4.296495      1.319748      4.382502
  C      -3.352889      0.536891      5.175439
  C      -2.155033      1.395659      5.547184
  N      -1.655109      2.086761      4.339516
  C      -0.720112      3.201428      4.620684
  C      -1.440614      4.350739      5.307211
  C      -1.023103      1.144110      3.386034
  C      -1.326354      1.614422      1.974512
  N      -2.761024      1.819224      1.830372
  H      -0.855447      5.275774      5.171973
  H      -1.509813      4.169251      6.393908
  H      -0.331640      3.537033      3.649278
  H       0.137449      2.852299      5.223298
  H      -0.923752      0.904758      1.234492
  H      -0.828513      2.577589      1.778418
  H      -1.452878      0.146398      3.539532
  H       0.061536      1.073587      3.578723
  H      -3.829289      0.187107      6.105416
  H      -3.034924     -0.372494      4.632069
  H      -2.462119      2.158543      6.276375
  H      -1.363623      0.780361      6.013706
  C      -9.973637      1.155501      6.965264
  C      -8.826392      1.820493      7.695726
  O      -8.886113      2.997556      8.061320
  N      -7.731382      1.009405      7.884004
  C      -6.480518      1.345562      8.420881
  C      -5.469349      0.367692      8.388451
  C      -4.187048      0.666920      8.838272
  C      -3.902204      1.942080      9.313399
  F      -2.620941      2.219323      9.660627
  C      -4.885510      2.937980      9.372237
  C      -4.560890      4.342170      9.782567
  O      -3.759618      4.598917     10.665596
  C      -5.244610      5.473492      8.979558
  C      -5.164029      5.187752      7.503361
  C      -6.298714      4.753249      6.791899
  C      -6.133168      4.172433      5.543688
  N      -4.921485      4.087725      4.986050
  C      -3.837453      4.657337      5.575185
  C      -3.917023      5.190247      6.872440
  C      -6.180302      2.611411      8.940655
  C      -3.732651     -3.350456      9.132668
  C      -3.647545     -3.031811      7.659756
  O      -4.577711     -2.534450      7.022802
  N      -2.445093     -3.366220      7.074873
  C      -2.101214     -3.238441      5.716603
  C      -0.752930     -3.021479      5.385672
  C      -0.366402     -2.921879      4.054952
  C      -1.326491     -3.021908      3.054985
  F      -0.876582     -2.914735      1.774559
  C      -2.683854     -3.240189      3.338066
  C      -3.796951     -3.417150      2.341972
  O      -4.878585     -3.854456      2.711053
  C      -3.632432     -2.974249      0.882443
  C      -4.007126     -1.512738      0.816043
  C      -5.350835     -1.151267      0.534105
  C      -5.690301      0.174078      0.584039
  N      -4.780858      1.112811      0.937480
  C      -3.481125      0.826035      1.310581
  C      -3.088469     -0.534583      1.148377
  C      -3.043502     -3.353935      4.693990
  C      -5.907095     -5.690194     12.464372
  C      -5.836538     -5.875837     10.965794
  O      -4.952777     -6.538563     10.422940
  N      -6.834777     -5.245476     10.253340
  C      -6.958614     -5.247632      8.846706
  C      -6.725879     -6.411271      8.092377
  C      -6.878502     -6.379439      6.710322
  C      -7.244910     -5.193601      6.083737
  F      -7.412631     -5.226178      4.738743
  C      -7.459349     -4.007151      6.800002
  C      -7.707841     -2.658794      6.215940
  O      -8.051730     -1.737223      6.956646
  C      -7.492341     -2.431724      4.728060
  C      -7.177915     -1.005572      4.363876
  C      -8.103911     -0.164036      3.734058
  C      -7.679840      1.109717      3.353659
  N      -6.445380      1.586898      3.551878
  C      -5.553991      0.793127      4.203649
  C      -5.899561     -0.514627      4.615838
  C      -7.323121     -4.073253      8.197395
  H     -10.001698      1.546972      5.937202
  H      -9.884581      0.063456      6.917490
  H     -10.913952      1.437225      7.454719
  H      -7.808277      0.059844      7.504201
  H      -5.675475     -0.627117      7.987835
  H      -3.391678     -0.078506      8.803060
  H      -4.725281      6.399578      9.258544
  H      -6.294144      5.559600      9.301845
  H      -7.288043      4.768006      7.246017
  H      -6.954683      3.708395      4.997914
  H      -3.025912      5.545771      7.390675
  H      -6.973832      3.349336      8.988398
  H      -2.775750     -3.204437      9.652564
  H      -4.502791     -2.721610      9.591777
  H      -4.023574     -4.405948      9.256969
  H      -1.703013     -3.672381      7.698525
  H      -0.004072     -2.934191      6.175507
  H       0.676372     -2.767565      3.777421
  H      -2.612055     -3.135373      0.523731
  H      -4.334989     -3.572738      0.290473
  H      -6.094918     -1.901496      0.276182
  H      -6.686705      0.547177      0.353432
  H      -2.065344     -0.815405      1.384940
  H      -4.087473     -3.548675      4.924352
  H      -4.955137     -5.266411     12.811659
  H      -6.733176     -5.046550     12.792409
  H      -6.015660     -6.677532     12.933969
  H      -7.439787     -4.607146     10.761986
  H      -6.435243     -7.333878      8.589768
  H      -6.728999     -7.274578      6.106458
  H      -8.407154     -2.778594      4.217278
  H      -6.686883     -3.087645      4.369508
  H      -9.120363     -0.496251      3.520648
  H      -8.375221      1.784814      2.843285
  H      -5.172253     -1.157405      5.109874
  H      -7.471681     -3.149967      8.759368
  N      -4.571377      3.968198      2.210740
  N      -5.529153      3.987454      1.259663
  H      -6.464000      3.832584      1.656432
  H      -5.501057      4.829676      0.677330
  H      -5.073128      2.105989      0.936690
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148869871962
  N      -2.775174      4.468161      4.734237
  Mo     -3.715947      3.073918      3.470003
  N      -4.296925      1.318858      4.380828
  C      -3.355025      0.537681      5.177351
  C      -2.157509      1.396938      5.549136
  N      -1.656718      2.086746      4.341104
  C      -0.721077      3.201006      4.621908
  C      -1.441394      4.351879      5.306189
  C      -1.024487      1.142836      3.388960
  C      -1.324432      1.613157      1.976734
  N      -2.758594      1.819860      1.829871
  H      -0.855887      5.276465      5.169394
  H      -1.510944      4.172387      6.393186
  H      -0.331189      3.535067      3.650550
  H       0.135484      2.851778      5.225876
  H      -0.921491      0.902618      1.237752
  H      -0.824913      2.575515      1.781009
  H      -1.456183      0.145906      3.542009
  H       0.059685      1.070598      3.583666
  H      -3.833059      0.190303      6.107401
  H      -3.036635     -0.373213      4.636771
  H      -2.465033      2.160653      6.277283
  H      -1.366392      0.782163      6.016834
  C      -9.978899      1.152634      6.977233
  C      -8.829062      1.819883      7.701524
  O      -8.887869      2.997890      8.064225
  N      -7.733986      1.008981      7.890076
  C      -6.482456      1.345730      8.425007
  C      -5.471430      0.367715      8.392466
  C      -4.188681      0.667213      8.840737
  C      -3.903262      1.942796      9.314393
  F      -2.621662      2.220163      9.660182
  C      -4.886363      2.938933      9.373183
  C      -4.560914      4.343618      9.781112
  O      -3.757720      4.601543     10.662059
  C      -5.245936      5.473989      8.977775
  C      -5.165285      5.187179      7.501758
  C      -6.299521      4.750529      6.790871
  C      -6.133426      4.169405      5.542909
  N      -4.921742      4.086055      4.985103
  C      -3.838230      4.657116      5.573739
  C      -3.918396      5.191008      6.870605
  C      -6.181601      2.612084      8.943118
  C      -3.730987     -3.351320      9.133330
  C      -3.646207     -3.031671      7.660544
  O      -4.576195     -2.532984      7.024410
  N      -2.444425     -3.367214      7.074952
  C      -2.100903     -3.240610      5.716544
  C      -0.752002     -3.028120      5.385013
  C      -0.365748     -2.929719      4.054160
  C      -1.326554     -3.026694      3.054533
  F      -0.876801     -2.920740      1.773951
  C      -2.684416     -3.240793      3.338181
  C      -3.798303     -3.415105      2.342530
  O      -4.880830     -3.849779      2.712054
  C      -3.633052     -2.973382      0.882712
  C      -4.006158     -1.511523      0.814951
  C      -5.348947     -1.148813      0.530366
  C      -5.687248      0.176867      0.579073
  N      -4.777505      1.114879      0.933640
  C      -3.478763      0.827011      1.309224
  C      -3.087139     -0.534057      1.148436
  C      -3.043929     -3.353121      4.694289
  C      -5.904492     -5.687757     12.463244
  C      -5.834631     -5.876567     10.964919
  O      -4.953018     -6.542658     10.422825
  N      -6.831001     -5.243848     10.251760
  C      -6.955595     -5.246519      8.845318
  C      -6.723278     -6.410226      8.090916
  C      -6.876862     -6.378542      6.708938
  C      -7.243849     -5.192839      6.082462
  F      -7.412280     -5.225370      4.737519
  C      -7.457861     -4.006363      6.798770
  C      -7.707291     -2.658132      6.214798
  O      -8.051264     -1.736709      6.955581
  C      -7.494575     -2.431269      4.726526
  C      -7.179120     -1.005467      4.361800
  C      -8.104063     -0.164362      3.729826
  C      -7.679009      1.108717      3.348168
  N      -6.444556      1.585554      3.547164
  C      -5.554294      0.792343      4.201243
  C      -5.900930     -0.514669      4.614928
  C      -7.320692     -4.072259      8.196046
  H     -10.019526      1.550271      5.952170
  H      -9.884751      0.061292      6.923075
  H     -10.916261      1.425870      7.477336
  H      -7.810995      0.059269      7.510847
  H      -5.678173     -0.627395      7.992896
  H      -3.393479     -0.078365      8.805338
  H      -4.726975      6.400533      9.255906
  H      -6.295425      5.559753      9.300203
  H      -7.288753      4.764171      7.245240
  H      -6.954431      3.704099      4.997429
  H      -3.027750      5.548242      7.388464
  H      -6.974972      3.350205      8.990611
  H      -2.773579     -3.207119      9.652794
  H      -4.499755     -2.721444      9.593339
  H      -4.023723     -4.406342      9.257041
  H      -1.702427     -3.674241      7.698290
  H      -0.002464     -2.943339      6.174476
  H       0.677392     -2.778660      3.776221
  H      -2.612762     -3.135945      0.524315
  H      -4.336129     -3.571547      0.291035
  H      -6.093319     -1.898397      0.271390
  H      -6.682859      0.550821      0.346504
  H      -2.064683     -0.815610      1.386955
  H      -4.088460     -3.544328      4.925099
  H      -4.947733     -5.275447     12.811001
  H      -6.722517     -5.032314     12.788253
  H      -6.027405     -6.672318     12.935064
  H      -7.433413     -4.602703     10.759963
  H      -6.432097     -7.332712      8.588183
  H      -6.727608     -7.273752      6.105115
  H      -8.411116     -2.776647      4.217788
  H      -6.690879     -3.088214      4.365916
  H      -9.120311     -0.496632      3.515465
  H      -8.373536      1.783427      2.836131
  H      -5.174518     -1.157010      5.110886
  H      -7.469028     -3.148905      8.757963
  N      -4.569969      3.968355      2.209134
  N      -5.523625      3.991836      1.254177
  H      -6.460593      3.838067      1.646393
  H      -5.491262      4.835168      0.673650
  H      -5.069402      2.109412      0.930289
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148855126125
  N      -2.776730      4.468597      4.730192
  Mo     -3.714398      3.071100      3.466131
  N      -4.297674      1.315118      4.376242
  C      -3.361432      0.539251      5.184259
  C      -2.164884      1.399942      5.556079
  N      -1.661258      2.085462      4.346841
  C      -0.723541      3.198351      4.626487
  C      -1.443244      4.354158      5.303601
  C      -1.028566      1.137390      3.398973
  C      -1.317941      1.607698      1.984552
  N      -2.750376      1.820884      1.828817
  H      -0.856634      5.277266      5.161810
  H      -1.513898      4.181070      6.391528
  H      -0.329101      3.527496      3.655337
  H       0.129791      2.848827      5.234803
  H      -0.914077      0.894291      1.248883
  H      -0.812856      2.567341      1.790056
  H      -1.466560      0.143000      3.550585
  H       0.054081      1.059521      3.600041
  H      -3.844782      0.199638      6.114455
  H      -3.041780     -0.376448      4.652648
  H      -2.473695      2.166402      6.280810
  H      -1.374791      0.786774      6.027582
  C      -9.997331      1.145701      7.016759
  C      -8.838514      1.817610      7.722156
  O      -8.893203      2.998638      8.075668
  N      -7.743179      1.006919      7.909551
  C      -6.489194      1.344992      8.437992
  C      -5.478629      0.366543      8.403787
  C      -4.194242      0.666560      8.846746
  C      -3.906707      1.943176      9.316350
  F      -2.623809      2.220652      9.656837
  C      -4.889033      2.940126      9.375898
  C      -4.560645      4.346192      9.776483
  O      -3.752181      4.607414     10.651647
  C      -5.249744      5.473932      8.972612
  C      -5.168797      5.184382      7.497055
  C      -6.301652      4.741503      6.787711
  C      -6.133819      4.159368      5.540540
  N      -4.922052      4.079860      4.982469
  C      -3.840170      4.655257      5.569695
  C      -3.922208      5.192216      6.865324
  C      -6.185971      2.612602      8.951429
  C      -3.722123     -3.350492      9.135638
  C      -3.640844     -3.029480      7.662720
  O      -4.571735     -2.528469      7.029869
  N      -2.441056     -3.366792      7.074085
  C      -2.099557     -3.244129      5.714965
  C      -0.749098     -3.044910      5.380918
  C      -0.364193     -2.951016      4.049465
  C      -1.327432     -3.039836      3.051302
  F      -0.878572     -2.938671      1.770028
  C      -2.686598     -3.241425      3.337371
  C      -3.803176     -3.408852      2.343613
  O      -4.887957     -3.835967      2.715199
  C      -3.636798     -2.970849      0.882772
  C      -4.004144     -1.507747      0.811082
  C      -5.343680     -1.140346      0.517759
  C      -5.677428      0.186615      0.562352
  N      -4.766298      1.121770      0.920850
  C      -3.471107      0.829639      1.304938
  C      -3.083552     -0.533046      1.148636
  C      -3.045149     -3.348557      4.694235
  C      -5.899987     -5.677730     12.461041
  C      -5.831114     -5.876705     10.963713
  O      -4.956749     -6.555086     10.425482
  N      -6.820296     -5.236336     10.246943
  C      -6.946348     -5.241734      8.841029
  C      -6.714274     -6.405956      8.087193
  C      -6.870414     -6.375652      6.705395
  C      -7.239683     -5.191004      6.078361
  F      -7.410406     -5.224594      4.733637
  C      -7.453408     -4.004103      6.793986
  C      -7.706848     -2.656817      6.209409
  O      -8.050722     -1.735345      6.950069
  C      -7.501207     -2.430806      4.720121
  C      -7.182112     -1.006160      4.353754
  C      -8.102810     -0.166912      3.713115
  C      -7.674581      1.104247      3.328394
  N      -6.440589      1.580319      3.531529
  C      -5.554509      0.788972      4.193736
  C      -5.904946     -0.515465      4.612369
  C      -7.313741     -4.068441      8.190987
  H     -10.093480      1.582982      6.012368
  H      -9.878927      0.059825      6.918865
  H     -10.920691      1.372461      7.564994
  H      -7.820828      0.057039      7.531479
  H      -5.687450     -0.629143      8.006715
  H      -3.399556     -0.079436      8.809843
  H      -4.731941      6.401768      9.248518
  H      -6.299123      5.558473      9.295464
  H      -7.290654      4.752013      7.242665
  H      -6.953275      3.690342      4.995830
  H      -3.033006      5.554470      7.382170
  H      -6.978804      3.351278      8.999182
  H      -2.762893     -3.208864      9.652438
  H      -4.487691     -2.718803      9.598533
  H      -4.017577     -4.404668      9.259168
  H      -1.698459     -3.675147      7.696081
  H       0.002741     -2.967024      6.168911
  H       0.679870     -2.809823      3.769811
  H      -2.617236     -3.138358      0.524500
  H      -4.342255     -3.567644      0.292546
  H      -6.089308     -1.887434      0.255187
  H      -6.670200      0.563876      0.323232
  H      -2.063548     -0.817573      1.393895
  H      -4.091111     -3.529273      4.926938
  H      -4.934450     -5.286560     12.808800
  H      -6.701789     -4.998421     12.777731
  H      -6.050864     -6.654704     12.940202
  H      -7.415189     -4.586371     10.752830
  H      -6.421097     -7.327581      8.584773
  H      -6.721353     -7.271414      6.102343
  H      -8.422679     -2.771440      4.217007
  H      -6.702802     -3.091051      4.353933
  H      -9.118020     -0.499583      3.494366
  H      -8.365889      1.777537      2.810194
  H      -5.181973     -1.155991      5.115738
  H      -7.462443     -3.144688      8.752143
  N      -4.565132      3.968053      2.204872
  N      -5.506692      4.003896      1.239118
  H      -6.449505      3.851715      1.617818
  H      -5.462966      4.850868      0.664637
  H      -5.055408      2.118813      0.912793
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148828687456
  N      -2.777448      4.466628      4.728688
  Mo     -3.711575      3.066519      3.463710
  N      -4.299231      1.309771      4.372416
  C      -3.370340      0.538851      5.193281
  C      -2.174581      1.400265      5.566274
  N      -1.666490      2.081099      4.356278
  C      -0.726063      3.191836      4.635708
  C      -1.444862      4.353233      5.304719
  C      -1.033160      1.128366      3.413304
  C      -1.309845      1.598922      1.996426
  N      -2.740032      1.820253      1.830069
  H      -0.856307      5.274324      5.158126
  H      -1.517663      4.186961      6.393523
  H      -0.325721      3.515649      3.665244
  H       0.123023      2.841348      5.249352
  H      -0.905026      0.882189      1.264556
  H      -0.797912      2.555241      1.803781
  H      -1.478489      0.136947      3.562820
  H       0.047580      1.043885      3.621988
  H      -3.860455      0.207606      6.122968
  H      -3.049499     -0.382029      4.671414
  H      -2.484904      2.169719      6.287197
  H      -1.386349      0.788306      6.042413
  C     -10.017969      1.139120      7.055624
  C      -8.849013      1.815864      7.739156
  O      -8.900922      2.999453      8.084677
  N      -7.752947      1.006128      7.925304
  C      -6.497615      1.345830      8.449825
  C      -5.487298      0.367129      8.416042
  C      -4.202253      0.667834      8.856417
  C      -3.913727      1.945611      9.322226
  F      -2.630257      2.223417      9.659903
  C      -4.895499      2.943288      9.380163
  C      -4.565104      4.350836      9.773404
  O      -3.752430      4.615775     10.643569
  C      -5.256629      5.475433      8.967003
  C      -5.173755      5.181580      7.492286
  C      -6.304735      4.732770      6.783552
  C      -6.134277      4.148937      5.537583
  N      -4.921939      4.072421      4.980439
  C      -3.841962      4.651721      5.567151
  C      -3.926784      5.192116      6.861327
  C      -6.193278      2.614796      8.958988
  C      -3.711166     -3.348301      9.137395
  C      -3.634343     -3.027232      7.663987
  O      -4.565490     -2.522039      7.035016
  N      -2.437667     -3.368873      7.071578
  C      -2.098662     -3.250823      5.711599
  C      -0.746575     -3.067487      5.374464
  C      -0.363442     -2.978535      4.042288
  C      -1.329593     -3.057283      3.045992
  F      -0.881996     -2.961613      1.763879
  C      -2.690202     -3.244027      3.335059
  C      -3.810055     -3.402877      2.343666
  O      -4.897725     -3.820043      2.717989
  C      -3.642820     -2.968438      0.881851
  C      -4.002743     -1.503736      0.806664
  C      -5.338156     -1.130038      0.503228
  C      -5.665809      0.198543      0.543829
  N      -4.752667      1.129661      0.907626
  C      -3.461863      0.831695      1.301598
  C      -3.079898     -0.533001      1.149828
  C      -3.047397     -3.345275      4.692815
  C      -5.883430     -5.660558     12.455959
  C      -5.820188     -5.872710     10.959977
  O      -4.955119     -6.565186     10.424968
  N      -6.802791     -5.224648     10.240704
  C      -6.933329     -5.234177      8.835613
  C      -6.702833     -6.399434      8.082717
  C      -6.864847     -6.371607      6.701470
  C      -7.238120     -5.188639      6.073752
  F      -7.414828     -5.224799      4.729801
  C      -7.450107     -4.000707      6.788240
  C      -7.708517     -2.654640      6.202790
  O      -8.052649     -1.733198      6.943338
  C      -7.511850     -2.429574      4.712221
  C      -7.187519     -1.006494      4.343864
  C      -8.102349     -0.168964      3.692660
  C      -7.669582      1.099799      3.304931
  N      -6.436091      1.574426      3.513792
  C      -5.555577      0.784633      4.185433
  C      -5.911379     -0.516657      4.609390
  C      -7.305020     -4.062526      8.184711
  H     -10.203653      1.646979      6.098838
  H      -9.860791      0.069665      6.871443
  H     -10.913147      1.278232      7.676693
  H      -7.830153      0.056038      7.548386
  H      -5.697118     -0.629134      8.020932
  H      -3.407934     -0.078500      8.819752
  H      -4.739849      6.404543      9.240461
  H      -6.306275      5.559589      9.288836
  H      -7.294000      4.741219      7.237973
  H      -6.951945      3.676615      4.992929
  H      -3.039360      5.559101      7.377887
  H      -6.985752      3.353922      9.005274
  H      -2.750534     -3.205001      9.651180
  H      -4.475752     -2.717006      9.602396
  H      -4.005199     -4.402648      9.262060
  H      -1.694697     -3.679794      7.691877
  H       0.007947     -2.998014      6.160687
  H       0.681578     -2.849138      3.760508
  H      -2.624424     -3.141874      0.523184
  H      -4.351538     -3.562931      0.293199
  H      -6.085547     -1.873672      0.235902
  H      -6.654946      0.580332      0.297137
  H      -2.063096     -0.821803      1.403208
  H      -4.094873     -3.513759      4.927875
  H      -4.914603     -5.271471     12.797082
  H      -6.679321     -4.971841     12.767453
  H      -6.040075     -6.631152     12.945712
  H      -7.388704     -4.565086     10.744676
  H      -6.406330     -7.319726      8.580641
  H      -6.717298     -7.268407      6.099592
  H      -8.439463     -2.763972      4.216114
  H      -6.720290     -3.094027      4.339080
  H      -9.116532     -0.501353      3.468661
  H      -8.356558      1.771956      2.779569
  H      -5.193030     -1.155420      5.121685
  H      -7.453129     -3.138006      8.744756
  N      -4.557434      3.966912      2.201695
  N      -5.484610      4.017217      1.223765
  H      -6.434040      3.868081      1.586900
  H      -5.427084      4.867871      0.655975
  H      -5.036630      2.128222      0.896562
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148863715066
  N      -2.777121      4.464904      4.731208
  Mo     -3.712768      3.065914      3.466172
  N      -4.300220      1.309211      4.375024
  C      -3.370443      0.536791      5.193474
  C      -2.174323      1.397629      5.566528
  N      -1.666642      2.079196      4.356762
  C      -0.726151      3.189740      4.636558
  C      -1.444558      4.350448      5.306951
  C      -1.033824      1.127157      3.412788
  C      -1.312320      1.598148      1.996436
  N      -2.742725      1.818996      1.831561
  H      -0.855757      5.271522      5.161239
  H      -1.517217      4.182995      6.395578
  H      -0.326339      3.514389      3.666166
  H       0.123265      2.838876      5.249538
  H      -0.907839      0.882038      1.263751
  H      -0.801034      2.554839      1.803933
  H      -1.478346      0.135370      3.562330
  H       0.047203      1.043247      3.620236
  H      -3.859759      0.203902      6.122991
  H      -3.049873     -0.383100      4.669682
  H      -2.484266      2.166616      6.288112
  H      -1.385999      0.785198      6.041917
  C     -10.004616      1.140830      7.031399
  C      -8.841474      1.817188      7.724922
  O      -8.895880      3.000413      8.071313
  N      -7.746579      1.007248      7.917401
  C      -6.493643      1.347014      8.447595
  C      -5.482870      0.368663      8.417581
  C      -4.199389      0.669935      8.862278
  C      -3.912783      1.947987      9.328460
  F      -2.630475      2.226358      9.670162
  C      -4.895161      2.945246      9.382896
  C      -4.566733      4.352883      9.777364
  O      -3.755984      4.617976     10.649278
  C      -5.256455      5.477157      8.969161
  C      -5.172919      5.182201      7.494661
  C      -6.304317      4.735299      6.785442
  C      -6.134358      4.151040      5.539564
  N      -4.921998      4.073029      4.982638
  C      -3.841470      4.650886      5.569735
  C      -3.925678      5.190597      6.864204
  C      -6.191507      2.616081      8.957868
  C      -3.709841     -3.346193      9.136537
  C      -3.634584     -3.026312      7.662873
  O      -4.567838     -2.525203      7.033715
  N      -2.437107     -3.364695      7.070170
  C      -2.099167     -3.246661      5.709884
  C      -0.747814     -3.059410      5.372130
  C      -0.365366     -2.970100      4.039763
  C      -1.331648     -3.052323      3.043949
  F      -0.884912     -2.956210      1.761579
  C      -2.691674     -3.242812      3.333656
  C      -3.811542     -3.403959      2.342643
  O      -4.898119     -3.823886      2.717110
  C      -3.645651     -2.968823      0.880929
  C      -4.006114     -1.504245      0.807001
  C      -5.341957     -1.130652      0.505332
  C      -5.669633      0.197905      0.546957
  N      -4.756256      1.128928      0.910441
  C      -3.464980      0.830899      1.303009
  C      -3.083061     -0.533655      1.149880
  C      -3.048103     -3.344527      4.691549
  C      -5.883812     -5.663548     12.457453
  C      -5.820063     -5.872443     10.961225
  O      -4.953997     -6.563387     10.425677
  N      -6.803465     -5.225158     10.242506
  C      -6.934516     -5.235330      8.837389
  C      -6.704305     -6.400887      8.084868
  C      -6.867075     -6.373563      6.703725
  C      -7.240623     -5.190876      6.075633
  F      -7.418547     -5.228093      4.731925
  C      -7.452248     -4.002562      6.789707
  C      -7.709919     -2.656476      6.203964
  O      -8.052011     -1.734299      6.944661
  C      -7.511833     -2.431145      4.713567
  C      -7.187968     -1.007780      4.345662
  C      -8.103286     -0.169867      3.695633
  C      -7.670867      1.099137      3.308430
  N      -6.437476      1.574020      3.517329
  C      -5.556460      0.783884      4.187801
  C      -5.911735     -0.517924      4.610700
  C      -7.306540     -4.063984      8.186155
  H     -10.178931      1.646562      6.071064
  H      -9.846384      0.071024      6.850515
  H     -10.905893      1.282644      7.642889
  H      -7.822327      0.056983      7.540459
  H      -5.690763     -0.627689      8.021638
  H      -3.404607     -0.076046      8.828544
  H      -4.739622      6.406290      9.242443
  H      -6.306398      5.561973      9.289905
  H      -7.293807      4.745450      7.239305
  H      -6.952600      3.680064      4.994608
  H      -3.037832      5.556179      7.381033
  H      -6.984385      3.354881      9.001662
  H      -2.748523     -3.204055      9.649318
  H      -4.473424     -2.714146      9.602205
  H      -4.004847     -4.400247      9.261874
  H      -1.693028     -3.673344      7.690247
  H       0.006710     -2.987097      6.158095
  H       0.679167     -2.837831      3.757507
  H      -2.627466     -3.141446      0.521428
  H      -4.354505     -3.563341      0.292456
  H      -6.089529     -1.874269      0.238486
  H      -6.659055      0.579736      0.301427
  H      -2.066057     -0.822739      1.402226
  H      -4.094958     -3.516110      4.927110
  H      -4.916818     -5.270370     12.799057
  H      -6.683874     -4.981508     12.772673
  H      -6.033104     -6.637168     12.943795
  H      -7.390276     -4.566520     10.746605
  H      -6.407653     -7.321012      8.583010
  H      -6.719974     -7.270636      6.102148
  H      -8.438537     -2.766275      4.216315
  H      -6.719313     -3.094948      4.341398
  H      -9.117698     -0.502007      3.472396
  H      -8.358199      1.771611      2.783926
  H      -5.192913     -1.156961      5.122018
  H      -7.454303     -3.139239      8.745947
  N      -4.559121      3.966325      2.204511
  N      -5.489144      4.014258      1.229228
  H      -6.437306      3.864771      1.595396
  H      -5.434029      4.864059      0.659965
  H      -5.039538      2.125674      0.903309
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148879827251
  N      -2.771013      4.460334      4.740100
  Mo     -3.713250      3.067421      3.474456
  N      -4.300766      1.313489      4.385444
  C      -3.364314      0.531470      5.187578
  C      -2.165548      1.388317      5.560844
  N      -1.660071      2.074836      4.352862
  C      -0.721061      3.185851      4.634932
  C      -1.438973      4.340516      5.315175
  C      -1.028892      1.127444      3.403412
  C      -1.321195      1.598320      1.989897
  N      -2.753666      1.812268      1.836838
  H      -0.849837      5.262615      5.177240
  H      -1.511475      4.163895      6.402402
  H      -0.326447      3.517017      3.664560
  H       0.131922      2.834056      5.242453
  H      -0.918682      0.885368      1.252994
  H      -0.816125      2.558044      1.795663
  H      -1.465898      0.132483      3.555152
  H       0.054226      1.050189      3.602191
  H      -3.847117      0.188035      6.116660
  H      -3.046535     -0.382026      4.650960
  H      -2.472985      2.154175      6.286791
  H      -1.376955      0.772605      6.031567
  C      -9.976914      1.150412      6.962364
  C      -8.826978      1.819671      7.684240
  O      -8.886915      2.998979      8.042777
  N      -7.733315      1.008834      7.880732
  C      -6.484803      1.346911      8.422245
  C      -5.473174      0.369301      8.396863
  C      -4.192825      0.670329      8.851231
  C      -3.910481      1.946954      9.323865
  F      -2.630801      2.225228      9.675714
  C      -4.894342      2.942834      9.375399
  C      -4.571520      4.348004      9.783489
  O      -3.772857      4.606816     10.668336
  C      -5.252266      5.477483      8.975653
  C      -5.167012      5.188221      7.500322
  C      -6.300332      4.754144      6.786435
  C      -6.132125      4.170511      5.539865
  N      -4.918845      4.083099      4.986144
  C      -3.835642      4.652203      5.577088
  C      -3.918090      5.187372      6.873229
  C      -6.187219      2.614428      8.939390
  C      -3.717235     -3.338634      9.136481
  C      -3.639621     -3.022148      7.662644
  O      -4.573611     -2.527281      7.029379
  N      -2.439823     -3.357668      7.072823
  C      -2.101058     -3.235687      5.712775
  C      -0.752375     -3.029609      5.376354
  C      -0.369665     -2.936512      4.044107
  C      -1.333786     -3.032825      3.047701
  F      -0.887433     -2.932773      1.765497
  C      -2.691721     -3.240876      3.336259
  C      -3.809213     -3.413880      2.344529
  O      -4.892564     -3.842623      2.718706
  C      -3.647491     -2.975413      0.883507
  C      -4.014156     -1.512054      0.815466
  C      -5.354142     -1.142768      0.526394
  C      -5.685609      0.184749      0.573095
  N      -4.772408      1.118148      0.931020
  C      -3.476806      0.823568      1.312455
  C      -3.091551     -0.539312      1.152643
  C      -3.047748     -3.347299      4.693716
  C      -5.880219     -5.678761     12.455864
  C      -5.814760     -5.864580     10.957328
  O      -4.931308     -6.526481     10.412762
  N      -6.815880     -5.236425     10.247158
  C      -6.945413     -5.241453      8.841112
  C      -6.711074     -6.404888      8.086835
  C      -6.871117     -6.375065      6.705614
  C      -7.245522     -5.191580      6.079311
  F      -7.421793     -5.227828      4.735619
  C      -7.460489     -4.004795      6.795233
  C      -7.714567     -2.657222      6.211642
  O      -8.055364     -1.735748      6.954299
  C      -7.508194     -2.428868      4.722672
  C      -7.188506     -1.003738      4.358195
  C      -8.108201     -0.161784      3.719842
  C      -7.678798      1.110132      3.339345
  N      -6.444325      1.584448      3.543541
  C      -5.558585      0.789807      4.201796
  C      -5.910378     -0.515461      4.616567
  C      -7.317881     -4.069392      8.192099
  H     -10.104057      1.642011      5.986415
  H      -9.826199      0.076694      6.800121
  H     -10.897255      1.317015      7.537222
  H      -7.808787      0.057817      7.504347
  H      -5.676950     -0.626436      7.997278
  H      -3.396924     -0.074824      8.821497
  H      -4.733651      6.404050      9.254358
  H      -6.303019      5.564503      9.293654
  H      -7.291029      4.771222      7.237413
  H      -6.952734      3.706735      4.992399
  H      -3.028092      5.542743      7.393474
  H      -6.981269      3.352119      8.982071
  H      -2.758727     -3.188110      9.652146
  H      -4.488186     -2.712649      9.598066
  H      -4.002740     -4.395380      9.263226
  H      -1.695649     -3.663637      7.694036
  H      -0.000077     -2.945875      6.163304
  H       0.673271     -2.790718      3.762599
  H      -2.629380     -3.142411      0.521496
  H      -4.355135     -3.571351      0.295039
  H      -6.101378     -1.888648      0.265094
  H      -6.678409      0.563760      0.336652
  H      -2.071616     -0.826344      1.395663
  H      -4.092135     -3.534126      4.928226
  H      -4.936584     -5.231040     12.796085
  H      -6.720201     -5.057827     12.791848
  H      -5.957416     -6.669287     12.925176
  H      -7.419532     -4.597449     10.756548
  H      -6.414071     -7.325713      8.583694
  H      -6.721310     -7.270389      6.102113
  H      -8.428520     -2.769926      4.217857
  H      -6.708608     -3.087642      4.356664
  H      -9.124444     -0.491675      3.502127
  H      -8.369362      1.785849      2.823297
  H      -5.187489     -1.158434      5.116821
  H      -7.467278     -3.146049      8.753796
  N      -4.561516      3.965026      2.212153
  N      -5.510061      3.996361      1.253477
  H      -6.449958      3.846816      1.639955
  H      -5.469970      4.840090      0.674165
  H      -5.056372      2.108575      0.934596
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148897546528
  N      -2.772703      4.463027      4.737199
  Mo     -3.713578      3.068464      3.472243
  N      -4.299257      1.313863      4.383299
  C      -3.362593      0.533695      5.186843
  C      -2.164698      1.391972      5.559713
  N      -1.660029      2.078354      4.351331
  C      -0.721602      3.190105      4.632560
  C      -1.440198      4.345097      5.311726
  C      -1.028277      1.130870      3.402330
  C      -1.319934      1.601418      1.988548
  N      -2.752451      1.814910      1.834745
  H      -0.851943      5.267555      5.172451
  H      -1.512063      4.169714      6.399200
  H      -0.327091      3.520627      3.661921
  H       0.131548      2.839191      5.240355
  H      -0.916922      0.888380      1.252018
  H      -0.815051      2.561206      1.794163
  H      -1.465346      0.136010      3.554088
  H       0.054736      1.053650      3.601702
  H      -3.845393      0.190941      6.116146
  H      -3.044053     -0.380180      4.651358
  H      -2.472717      2.157879      6.285367
  H      -1.375464      0.777194      6.030574
  C      -9.983961      1.148341      6.982157
  C      -8.828967      1.819584      7.694229
  O      -8.887530      2.999461      8.051102
  N      -7.734217      1.009384      7.887084
  C      -6.484418      1.347844      8.425361
  C      -5.472790      0.370296      8.398007
  C      -4.191783      0.671253      8.850416
  C      -3.908646      1.947910      9.322527
  F      -2.628404      2.226276      9.672267
  C      -4.892352      2.943829      9.375591
  C      -4.568705      4.349325      9.781846
  O      -3.767554      4.609085     10.664155
  C      -5.251658      5.477923      8.974524
  C      -5.167558      5.187716      7.499294
  C      -6.300700      4.750580      6.786942
  C      -6.132543      4.166965      5.540387
  N      -4.919722      4.082006      4.985317
  C      -3.836980      4.653362      5.574938
  C      -3.919304      5.189293      6.870838
  C      -6.185997      2.615346      8.941985
  C      -3.719518     -3.340408      9.134769
  C      -3.641455     -3.025041      7.660659
  O      -4.574542     -2.528745      7.027208
  N      -2.441473     -3.361018      7.071556
  C      -2.101612     -3.239676      5.711807
  C      -0.752249     -3.036111      5.376340
  C      -0.368551     -2.942999      4.044407
  C      -1.332258     -3.036752      3.047300
  F      -0.885040     -2.936210      1.765431
  C      -2.690666     -3.242451      3.334873
  C      -3.807671     -3.412738      2.342141
  O      -4.891134     -3.842798      2.714421
  C      -3.643823     -2.973686      0.881491
  C      -4.010789     -1.510398      0.813000
  C      -5.350630     -1.141631      0.522662
  C      -5.682953      0.185643      0.569700
  N      -4.770447      1.119434      0.928332
  C      -3.474836      0.825590      1.310177
  C      -3.088889     -0.537194      1.150962
  C      -3.047792     -3.349066      4.692061
  C      -5.890689     -5.679229     12.459422
  C      -5.822672     -5.868753     10.961311
  O      -4.940742     -6.534900     10.419590
  N      -6.819526     -5.237181     10.248060
  C      -6.946017     -5.242096      8.841812
  C      -6.711603     -6.405812      8.088002
  C      -6.869329     -6.375998      6.706481
  C      -7.241955     -5.192304      6.079535
  F      -7.416331     -5.228251      4.735534
  C      -7.457149     -4.005371      6.795049
  C      -7.711714     -2.658131      6.210908
  O      -8.052590     -1.736435      6.953109
  C      -7.504878     -2.430324      4.721958
  C      -7.185417     -1.005311      4.356807
  C      -8.105123     -0.164734      3.716616
  C      -7.676224      1.106960      3.334712
  N      -6.442246      1.582301      3.539462
  C      -5.556631      0.789152      4.199841
  C      -5.907922     -0.515781      4.616149
  C      -7.316288     -4.069704      8.192070
  H     -10.125414      1.644025      6.010579
  H      -9.831321      0.075703      6.814205
  H     -10.898353      1.308384      7.568390
  H      -7.809965      0.058642      7.510405
  H      -5.677439     -0.625479      7.998980
  H      -3.396022     -0.073940      8.819313
  H      -4.733375      6.405028      9.252034
  H      -6.302063      5.564327      9.293770
  H      -7.290911      4.765757      7.239092
  H      -6.952732      3.701279      4.993940
  H      -3.029575      5.547006      7.389940
  H      -6.979890      3.353138      8.985478
  H      -2.760789     -3.190750      9.650274
  H      -4.489347     -2.712662      9.595867
  H      -4.006880     -4.396488      9.262379
  H      -1.697772     -3.667014      7.693347
  H      -0.000251     -2.954119      6.163767
  H       0.674814     -2.798803      3.763675
  H      -2.625072     -3.140494      0.520987
  H      -4.350450     -3.569646      0.291818
  H      -6.097280     -1.887788      0.260454
  H      -6.675790      0.564182      0.332713
  H      -2.068944     -0.823559      1.394640
  H      -4.092802     -3.533570      4.925833
  H      -4.945274     -5.236358     12.801096
  H      -6.727342     -5.051064     12.790416
  H      -5.976660     -6.667422     12.931882
  H      -7.421951     -4.595714     10.755801
  H      -6.416306     -7.326863      8.585442
  H      -6.719407     -7.271551      6.103339
  H      -8.425398     -2.771288      4.217424
  H      -6.705530     -3.089464      4.356022
  H      -9.120818     -0.495824      3.498006
  H      -8.366919      1.781633      2.817487
  H      -5.185211     -1.157436      5.118419
  H      -7.466274     -3.146269      8.753438
  N      -4.562990      3.965772      2.210434
  N      -5.510184      3.998331      1.250495
  H      -6.450597      3.847515      1.635330
  H      -5.469783      4.843103      0.672677
  H      -5.055807      2.111495      0.929950
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148901288057
  N      -2.773121      4.464396      4.734670
  Mo     -3.712488      3.068436      3.469816
  N      -4.298811      1.313699      4.380681
  C      -3.363457      0.534896      5.186967
  C      -2.166077      1.393774      5.560318
  N      -1.660476      2.079403      4.351886
  C      -0.721955      3.191130      4.633062
  C      -1.440886      4.347274      5.310096
  C      -1.027831      1.131149      3.404197
  C      -1.316744      1.601344      1.989738
  N      -2.748929      1.815604      1.833641
  H      -0.852489      5.269482      5.169809
  H      -1.513421      4.173515      6.397788
  H      -0.326183      3.520438      3.662524
  H       0.130359      2.840429      5.242139
  H      -0.913067      0.887614      1.254262
  H      -0.810930      2.560667      1.795508
  H      -1.465964      0.136781      3.555588
  H       0.054773      1.053107      3.605465
  H      -3.847526      0.193734      6.116178
  H      -3.044462     -0.379963      4.653460
  H      -2.474819      2.160168      6.285155
  H      -1.377092      0.779514      6.032270
  C      -9.995195      1.144595      7.004397
  C      -8.834820      1.819088      7.704599
  O      -8.891936      3.000178      8.057714
  N      -7.738833      1.009945      7.894380
  C      -6.487836      1.349254      8.429307
  C      -5.476380      0.371576      8.401062
  C      -4.194618      0.672767      8.851042
  C      -3.910557      1.949838      9.321536
  F      -2.629709      2.228459      9.668826
  C      -4.894002      2.945992      9.375219
  C      -4.569332      4.352051      9.778710
  O      -3.766453      4.613138     10.659055
  C      -5.253715      5.479514      8.970869
  C      -5.169388      5.188051      7.495875
  C      -6.301820      4.748300      6.783979
  C      -6.132716      4.164320      5.537758
  N      -4.919776      4.080939      4.982730
  C      -3.837771      4.654072      5.572010
  C      -3.921126      5.191196      6.867411
  C      -6.188383      2.617277      8.943994
  C      -3.721441     -3.345261      9.135916
  C      -3.641077     -3.025948      7.662698
  O      -4.572198     -2.525423      7.029727
  N      -2.442256     -3.365705      7.073431
  C      -2.101586     -3.244716      5.713919
  C      -0.751237     -3.046620      5.378921
  C      -0.366886     -2.953991      4.047182
  C      -1.330657     -3.043236      3.049666
  F      -0.882543     -2.943717      1.768026
  C      -2.689847     -3.244078      3.336679
  C      -3.806857     -3.411627      2.343484
  O      -4.892062     -3.837239      2.715762
  C      -3.641218     -2.973610      0.882663
  C      -4.007117     -1.510084      0.812497
  C      -5.346330     -1.140782      0.519970
  C      -5.678195      0.186640      0.565743
  N      -4.765745      1.120212      0.925021
  C      -3.470855      0.826021      1.308765
  C      -3.085212     -0.537033      1.151014
  C      -3.047846     -3.349650      4.693783
  C      -5.882906     -5.677192     12.454898
  C      -5.817990     -5.869660     10.956863
  O      -4.939286     -6.539109     10.414124
  N      -6.814952     -5.236557     10.244956
  C      -6.943845     -5.241064      8.838994
  C      -6.711840     -6.404900      8.084615
  C      -6.871498     -6.374679      6.703303
  C      -7.243934     -5.190475      6.077196
  F      -7.419575     -5.225521      4.733291
  C      -7.456837     -4.003535      6.793269
  C      -7.710888     -2.655949      6.209681
  O      -8.052813     -1.734751      6.951902
  C      -7.507086     -2.428432      4.720340
  C      -7.186346     -1.003870      4.354641
  C      -8.105340     -0.163094      3.713668
  C      -7.675413      1.108010      3.330806
  N      -6.441093      1.582487      3.535408
  C      -5.556281      0.789317      4.196942
  C      -5.908616     -0.515025      4.614237
  C      -7.314006     -4.068200      8.190050
  H     -10.160649      1.651228      6.042628
  H      -9.835814      0.075320      6.821698
  H     -10.900411      1.287856      7.609278
  H      -7.814863      0.059027      7.518450
  H      -5.682002     -0.624585      8.003459
  H      -3.399086     -0.072604      8.819180
  H      -4.735913      6.407182      9.247384
  H      -6.304054      5.565535      9.290363
  H      -7.291993      4.762135      7.236263
  H      -6.952133      3.696979      4.991571
  H      -3.032037      5.550871      7.386258
  H      -6.982008      3.355347      8.987470
  H      -2.763148     -3.197682      9.652842
  H      -4.490948     -2.717552      9.597574
  H      -4.010261     -4.401253      9.260691
  H      -1.699804     -3.674930      7.695143
  H       0.000970     -2.968389      6.166538
  H       0.677126     -2.813738      3.766863
  H      -2.622261     -3.141639      0.523205
  H      -4.347812     -3.569402      0.292789
  H      -6.092977     -1.886719      0.257104
  H      -6.670552      0.565471      0.327277
  H      -2.065686     -0.823496      1.396252
  H      -4.093678     -3.530192      4.927134
  H      -4.933862     -5.240793     12.794839
  H      -6.713879     -5.040302     12.783788
  H      -5.978011     -6.662878     12.930563
  H      -7.414585     -4.593147     10.753590
  H      -6.416564     -7.326308      8.581404
  H      -6.723120     -7.270212      6.099745
  H      -8.429471     -2.767730      4.218009
  H      -6.709725     -3.088815      4.352275
  H      -9.121074     -0.493875      3.494665
  H      -8.365536      1.782785      2.812977
  H      -5.186622     -1.156716      5.117494
  H      -7.462022     -3.144666      8.751750
  N      -4.560633      3.965808      2.207277
  N      -5.504007      4.001983      1.243748
  H      -6.446339      3.852605      1.624479
  H      -5.459551      4.847596      0.667410
  H      -5.051653      2.114119      0.922947
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148902521151
  N      -2.772745      4.464578      4.734875
  Mo     -3.712997      3.068903      3.470418
  N      -4.299003      1.314359      4.381706
  C      -3.362864      0.534968      5.186554
  C      -2.165291      1.393653      5.559541
  N      -1.660226      2.079441      4.350973
  C      -0.721688      3.191232      4.631949
  C      -1.440370      4.347008      5.309885
  C      -1.028018      1.131375      3.402808
  C      -1.318367      1.601445      1.988555
  N      -2.750720      1.815257      1.833774
  H      -0.851944      5.269265      5.169993
  H      -1.512591      4.172582      6.397496
  H      -0.326569      3.520935      3.661273
  H       0.131047      2.840475      5.240411
  H      -0.915099      0.887864      1.252699
  H      -0.813029      2.560949      1.793943
  H      -1.465573      0.136781      3.554652
  H       0.054795      1.053830      3.603121
  H      -3.846157      0.192996      6.115878
  H      -3.044102     -0.379379      4.652031
  H      -2.473707      2.159924      6.284650
  H      -1.376124      0.779277      6.031032
  C      -9.991082      1.144918      6.997818
  C      -8.831793      1.819416      7.699798
  O      -8.889321      3.000417      8.053128
  N      -7.736001      1.010206      7.890557
  C      -6.485493      1.349373      8.426712
  C      -5.473916      0.371825      8.398842
  C      -4.192438      0.673045      8.849632
  C      -3.908828      1.949965      9.320741
  F      -2.628219      2.228627      9.668874
  C      -4.892458      2.945932      9.374303
  C      -4.568312      4.351788      9.779024
  O      -3.766309      4.612304     10.660331
  C      -5.252328      5.479756      8.971623
  C      -5.168287      5.189026      7.496486
  C      -6.301067      4.750405      6.784468
  C      -6.132425      4.166479      5.538159
  N      -4.919547      4.082301      4.983104
  C      -3.837165      4.654732      5.572413
  C      -3.920074      5.191528      6.867951
  C      -6.186527      2.617236      8.942116
  C      -3.721586     -3.341945      9.136421
  C      -3.642011     -3.025461      7.662597
  O      -4.573669     -2.526687      7.029017
  N      -2.442514     -3.363695      7.073837
  C      -2.101937     -3.242714      5.714284
  C      -0.752013     -3.041978      5.379239
  C      -0.367807     -2.949135      4.047456
  C      -1.331445     -3.040455      3.050014
  F      -0.883666     -2.940177      1.768321
  C      -2.690293     -3.243599      3.337134
  C      -3.807255     -3.412134      2.344076
  O      -4.891758     -3.839593      2.716306
  C      -3.642242     -2.974014      0.883227
  C      -4.008849     -1.510662      0.813479
  C      -5.348474     -1.141852      0.522248
  C      -5.680744      0.185450      0.568486
  N      -4.768323      1.119327      0.927066
  C      -3.472897      0.825578      1.309534
  C      -3.086968     -0.537337      1.151249
  C      -3.048017     -3.349814      4.694223
  C      -5.888786     -5.681706     12.456469
  C      -5.821995     -5.872876     10.958407
  O      -4.941230     -6.540090     10.416213
  N      -6.818510     -5.240063     10.245645
  C      -6.945087     -5.243525      8.839432
  C      -6.711389     -6.406737      8.084620
  C      -6.869028     -6.375653      6.703102
  C      -7.241220     -5.191249      6.077235
  F      -7.415128     -5.225605      4.733100
  C      -7.455812     -4.004889      6.793779
  C      -7.710309     -2.657221      6.210651
  O      -8.051650     -1.736137      6.953308
  C      -7.505580     -2.429064      4.721519
  C      -7.185748     -1.004152      4.356377
  C      -8.105535     -0.163352      3.716578
  C      -7.676302      1.108045      3.333943
  N      -6.441992      1.582873      3.537882
  C      -5.556479      0.789748      4.198480
  C      -5.907996     -0.514999      4.615196
  C      -7.314738     -4.070372      8.190718
  H     -10.153808      1.650282      6.034851
  H      -9.831626      0.075401      6.816690
  H     -10.897583      1.289429      7.600437
  H      -7.811948      0.059170      7.514785
  H      -5.679056     -0.624233      8.000768
  H      -3.396763     -0.072192      8.817976
  H      -4.734401      6.407224      9.248570
  H      -6.302650      5.565793      9.291201
  H      -7.291222      4.764751      7.236775
  H      -6.952168      3.699721      4.991976
  H      -3.030691      5.550406      7.386847
  H      -6.980284      3.355169      8.985528
  H      -2.763205     -3.192918      9.652776
  H      -4.491393     -2.713973      9.597233
  H      -4.009617     -4.397919      9.263204
  H      -1.699624     -3.671274      7.695840
  H      -0.000013     -2.961927      6.166865
  H       0.675925     -2.806944      3.767070
  H      -2.623305     -3.141397      0.523446
  H      -4.348711     -3.570131      0.293518
  H      -6.095078     -1.888046      0.259990
  H      -6.673427      0.563963      0.330865
  H      -2.067118     -0.823551      1.395469
  H      -4.093510     -3.532141      4.927642
  H      -4.940665     -5.244477     12.797902
  H      -6.721092     -5.046653     12.785453
  H      -5.982633     -6.668212     12.930758
  H      -7.419577     -4.597681     10.753880
  H      -6.416468     -7.328364      8.581219
  H      -6.719366     -7.270712      6.099159
  H      -8.427222     -2.769106      4.218363
  H      -6.707330     -3.088678      4.353970
  H      -9.121351     -0.494324      3.498245
  H      -8.366981      1.782794      2.816820
  H      -5.185305     -1.156783      5.117327
  H      -7.464153     -3.147318      8.752853
  N      -4.561635      3.965690      2.207901
  N      -5.505860      4.001198      1.245050
  H      -6.447923      3.853009      1.626926
  H      -5.461373      4.846147      0.667736
  H      -5.054204      2.113052      0.925061
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148773343074
  N      -2.776753      4.473874      4.727140
  Mo     -3.712034      3.071604      3.465513
  N      -4.294471      1.315218      4.377614
  C      -3.360213      0.543743      5.191796
  C      -2.165787      1.407274      5.563266
  N      -1.661358      2.089180      4.352331
  C      -0.723281      3.202477      4.630019
  C      -1.443469      4.361525      5.301807
  C      -1.027826      1.137724      3.408203
  C      -1.311522      1.605907      1.991760
  N      -2.742844      1.822909      1.830632
  H      -0.856486      5.283842      5.156414
  H      -1.514877      4.193067      6.390406
  H      -0.326398      3.527919      3.658641
  H       0.128359      2.854101      5.241355
  H      -0.907013      0.890098      1.258776
  H      -0.803308      2.563793      1.796880
  H      -1.468583      0.144682      3.560535
  H       0.053987      1.057746      3.612958
  H      -3.845977      0.207419      6.121895
  H      -3.038264     -0.373885      4.664950
  H      -2.476711      2.175828      6.284910
  H      -1.375457      0.796849      6.037873
  C     -10.007389      1.141618      7.044666
  C      -8.838297      1.824127      7.722293
  O      -8.891495      3.009182      8.062485
  N      -7.742233      1.015534      7.913834
  C      -6.489470      1.356201      8.443722
  C      -5.478787      0.377802      8.415784
  C      -4.195686      0.679512      8.861157
  C      -3.909436      1.957996      9.326218
  F      -2.627442      2.236940      9.668738
  C      -4.891871      2.955158      9.379228
  C      -4.564385      4.363063      9.774030
  O      -3.755583      4.628396     10.647636
  C      -5.254478      5.486879      8.965599
  C      -5.171823      5.191551      7.491191
  C      -6.303217      4.743438      6.782786
  C      -6.133311      4.158015      5.537482
  N      -4.921128      4.080376      4.980069
  C      -3.840762      4.659981      5.566048
  C      -3.924925      5.200580      6.860119
  C      -6.187782      2.625756      8.953131
  C      -3.752836     -3.373026      9.123088
  C      -3.669901     -3.055284      7.649511
  O      -4.598797     -2.552343      7.015325
  N      -2.467652     -3.389349      7.064226
  C      -2.121394     -3.265053      5.706641
  C      -0.768840     -3.071081      5.377694
  C      -0.378990     -2.974186      4.047956
  C      -1.339431     -3.054252      3.046305
  F      -0.886393     -2.948548      1.766917
  C      -2.700449     -3.250194      3.327342
  C      -3.814734     -3.405657      2.329274
  O      -4.901598     -3.833317      2.694097
  C      -3.640477     -2.964470      0.870309
  C      -4.003015     -1.500148      0.800538
  C      -5.339523     -1.127664      0.500443
  C      -5.669384      0.200169      0.546969
  N      -4.757215      1.131539      0.912545
  C      -3.464636      0.834562      1.302286
  C      -3.081080     -0.529235      1.145686
  C      -3.064078     -3.361416      4.682487
  C      -5.898033     -5.674840     12.471053
  C      -5.825347     -5.882443     10.975053
  O      -4.951249     -6.566075     10.443157
  N      -6.806568     -5.237348     10.251401
  C      -6.926070     -5.243388      8.845075
  C      -6.688037     -6.406858      8.091845
  C      -6.840750     -6.376991      6.709607
  C      -7.213185     -5.193989      6.081448
  F      -7.382251     -5.228791      4.736529
  C      -7.432855     -4.007770      6.796465
  C      -7.694399     -2.662362      6.211298
  O      -8.036309     -1.740704      6.952603
  C      -7.492575     -2.435917      4.721589
  C      -7.174630     -1.011123      4.354160
  C      -8.094845     -0.175600      3.707960
  C      -7.667501      1.094747      3.319418
  N      -6.434939      1.573466      3.524816
  C      -5.549788      0.786290      4.193292
  C      -5.899229     -0.517267      4.615668
  C      -7.295296     -4.071280      8.193695
  H     -10.208161      1.654954      6.093961
  H      -9.840757      0.075286      6.850981
  H     -10.897616      1.266449      7.675961
  H      -7.818797      0.063826      7.540681
  H      -5.686264     -0.619300      8.021641
  H      -3.400943     -0.066544      8.828940
  H      -4.738182      6.416486      9.238275
  H      -6.304257      5.571229      9.287082
  H      -7.292483      4.752814      7.237204
  H      -6.951232      3.685372      4.993635
  H      -3.037096      5.567269      7.376213
  H      -6.980538      3.364787      8.995095
  H      -2.794043     -3.231136      9.640681
  H      -4.518316     -2.739843      9.584125
  H      -4.049251     -4.426684      9.248192
  H      -1.726855     -3.698022      7.688250
  H      -0.019275     -2.999461      6.168443
  H       0.666622     -2.836564      3.772340
  H      -2.619868     -3.133860      0.515961
  H      -4.345043     -3.557772      0.275442
  H      -6.086003     -1.871610      0.231432
  H      -6.659479      0.581247      0.303033
  H      -2.063285     -0.817561      1.395723
  H      -4.111842     -3.536913      4.911175
  H      -4.934438     -5.278743     12.818907
  H      -6.702158     -4.995415     12.781521
  H      -6.047264     -6.649146     12.955916
  H      -7.399737     -4.582545     10.753089
  H      -6.393324     -7.327546      8.590141
  H      -6.687423     -7.272448      6.107161
  H      -8.415991     -2.775817      4.221567
  H      -6.695694     -3.096155      4.352101
  H      -9.108810     -0.510993      3.487355
  H      -8.358502      1.765185      2.797165
  H      -5.176565     -1.154454      5.123900
  H      -7.449781     -3.148221      8.754477
  N      -4.561839      3.965866      2.202395
  N      -5.492953      4.010433      1.227365
  H      -6.441218      3.867692      1.596124
  H      -5.435239      4.856521      0.652731
  H      -5.046360      2.116859      0.910070
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148889798903
  N      -2.776559      4.467119      4.735738
  Mo     -3.715028      3.070512      3.470658
  N      -4.299831      1.314402      4.380439
  C      -3.364110      0.536665      5.187238
  C      -2.167480      1.396553      5.560482
  N      -1.662764      2.082670      4.351951
  C      -0.724590      3.194796      4.633227
  C      -1.443922      4.350680      5.310576
  C      -1.029776      1.134910      3.403930
  C      -1.318242      1.605904      1.989540
  N      -2.750383      1.820161      1.833113
  H      -0.856048      5.273193      5.170078
  H      -1.515911      4.176817      6.398291
  H      -0.328952      3.524370      3.662726
  H       0.127843      2.844214      5.242206
  H      -0.914284      0.892601      1.253801
  H      -0.812443      2.565344      1.795890
  H      -1.467906      0.140463      3.554754
  H       0.052758      1.056812      3.605546
  H      -3.848006      0.195543      6.116570
  H      -3.044436     -0.378179      4.654137
  H      -2.476685      2.162684      6.285410
  H      -1.377817      0.782988      6.032184
  C      -9.988814      1.136215      6.992668
  C      -8.828750      1.813028      7.691147
  O      -8.886914      2.994469      8.042896
  N      -7.732594      1.004614      7.883115
  C      -6.483185      1.344081      8.421591
  C      -5.470777      0.367427      8.393527
  C      -4.190207      0.668968      8.846537
  C      -3.908281      1.945430      9.319850
  F      -2.628346      2.224678      9.669928
  C      -4.892782      2.940523      9.373744
  C      -4.569989      4.346286      9.779985
  O      -3.766744      4.606739     10.660169
  C      -5.256047      5.474425      8.974456
  C      -5.172260      5.185153      7.499001
  C      -6.304483      4.744394      6.787414
  C      -6.135246      4.161760      5.540646
  N      -4.922511      4.080593      4.984885
  C      -3.840914      4.654766      5.573921
  C      -3.924428      5.191052      6.869701
  C      -6.186031      2.611379      8.939403
  C      -3.705809     -3.358190      9.131076
  C      -3.629545     -3.038405      7.657722
  O      -4.562782     -2.538553      7.027381
  N      -2.430741     -3.373715      7.065954
  C      -2.092566     -3.249822      5.706126
  C      -0.742969     -3.049548      5.369335
  C      -0.360899     -2.953585      4.037207
  C      -1.326303     -3.041274      3.041115
  F      -0.880601     -2.937635      1.758972
  C      -2.684828     -3.243857      3.329958
  C      -3.803466     -3.408582      2.338154
  O      -4.887446     -3.837140      2.710583
  C      -3.639457     -2.968841      0.877637
  C      -4.006532     -1.505549      0.809005
  C      -5.345810     -1.136884      0.516224
  C      -5.678487      0.190295      0.562671
  N      -4.766825      1.124245      0.923001
  C      -3.471837      0.830623      1.307219
  C      -3.085380     -0.532120      1.148632
  C      -3.040448     -3.353398      4.687370
  C      -5.902765     -5.671063     12.469921
  C      -5.834712     -5.868544     10.972606
  O      -4.959028     -6.545253     10.434148
  N      -6.825002     -5.229871     10.256124
  C      -6.950474     -5.235840      8.850005
  C      -6.718742     -6.400676      8.097023
  C      -6.875777     -6.371371      6.715353
  C      -7.245517     -5.187307      6.087465
  F      -7.419040     -5.223228      4.743267
  C      -7.458223     -3.999509      6.802152
  C      -7.711874     -2.652566      6.216958
  O      -8.051155     -1.729741      6.958285
  C      -7.508739     -2.427037      4.727208
  C      -7.187546     -1.003037      4.359661
  C      -8.107185     -0.162735      3.718970
  C      -7.677293      1.107619      3.333538
  N      -6.442615      1.582007      3.536173
  C      -5.557288      0.789578      4.197926
  C      -5.909328     -0.514294      4.617063
  C      -7.317645     -4.062986      8.199172
  H     -10.164862      1.648542      6.036025
  H      -9.823775      0.069093      6.802424
  H     -10.890951      1.268513      7.604847
  H      -7.806748      0.054303      7.505417
  H      -5.674574     -0.628087      7.993403
  H      -3.393923     -0.075560      8.814556
  H      -4.738995      6.402193      9.252015
  H      -6.306279      5.558908      9.294646
  H      -7.294361      4.756160      7.240409
  H      -6.954256      3.693633      4.994529
  H      -3.035624      5.551794      7.388301
  H      -6.980357      3.348724      8.982308
  H      -2.745755     -3.212628      9.645285
  H      -4.472805     -2.729410      9.595511
  H      -3.996294     -4.413643      9.256071
  H      -1.686427     -3.681968      7.685934
  H       0.010452     -2.972279      6.155880
  H       0.682490     -2.811520      3.755482
  H      -2.620608     -3.135623      0.517246
  H      -4.345977     -3.564697      0.287711
  H      -6.091828     -1.883054      0.252202
  H      -6.670818      0.568709      0.323524
  H      -2.065709     -0.818048      1.393847
  H      -4.085790     -3.535071      4.922096
  H      -4.946855     -5.253106     12.813533
  H      -6.722208     -5.016154     12.792397
  H      -6.021108     -6.653042     12.948069
  H      -7.421164     -4.580879     10.761739
  H      -6.425782     -7.322085      8.595122
  H      -6.727628     -7.267724      6.112952
  H      -8.431880     -2.766055      4.226100
  H      -6.712286     -3.088539      4.359177
  H      -9.123306     -0.493590      3.501752
  H      -8.367901      1.781940      2.815771
  H      -5.186895     -1.155477      5.120407
  H      -7.465983     -3.138830      8.759794
  N      -4.563983      3.967660      2.208869
  N      -5.503250      4.007584      1.241489
  H      -6.447681      3.861085      1.618200
  H      -5.453646      4.853409      0.665834
  H      -5.052438      2.118729      0.921815
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147561812482
  N      -2.740061      4.441886      4.718491
  Mo     -3.698120      3.049728      3.464360
  N      -4.285660      1.302974      4.387701
  C      -3.341050      0.514536      5.174499
  C      -2.137200      1.367857      5.539225
  N      -1.637612      2.051790      4.327219
  C      -0.695439      3.161919      4.601123
  C      -1.406148      4.316833      5.287166
  C      -1.014360      1.101960      3.375355
  C      -1.323732      1.565693      1.963471
  N      -2.758076      1.776272      1.825847
  H      -0.814679      5.237284      5.148068
  H      -1.473712      4.138382      6.374453
  H      -0.309012      3.492570      3.627249
  H       0.162418      2.809906      5.201627
  H      -0.927950      0.850230      1.225333
  H      -0.822471      2.525601      1.760109
  H      -1.446430      0.106310      3.535917
  H       0.071119      1.028924      3.562309
  H      -3.814512      0.166158      6.106529
  H      -3.029307     -0.395704      4.628737
  H      -2.438288      2.134917      6.266536
  H      -1.347278      0.750363      6.005418
  C     -10.014525      1.237797      7.023389
  C      -8.847438      1.892944      7.730546
  O      -8.883390      3.076336      8.078796
  N      -7.766372      1.064748      7.923965
  C      -6.508337      1.385683      8.453267
  C      -5.515083      0.389175      8.434867
  C      -4.226262      0.672596      8.877276
  C      -3.917537      1.949771      9.332034
  F      -2.630698      2.209275      9.672320
  C      -4.883168      2.963668      9.377445
  C      -4.535387      4.366865      9.771873
  O      -3.736918      4.619988     10.658536
  C      -5.200431      5.499820      8.956428
  C      -5.121486      5.201889      7.482545
  C      -6.260690      4.776893      6.772733
  C      -6.101075      4.184529      5.528926
  N      -4.889925      4.082965      4.972607
  C      -3.800282      4.645670      5.558237
  C      -3.873991      5.184612      6.853010
  C      -6.184217      2.653781      8.952676
  C      -3.847489     -3.090969      9.180662
  C      -3.741320     -2.822487      7.699411
  O      -4.663018     -2.349466      7.032055
  N      -2.535783     -3.190067      7.140791
  C      -2.176893     -3.117420      5.782064
  C      -0.825070     -2.913685      5.457822
  C      -0.423568     -2.865528      4.128581
  C      -1.372229     -3.005150      3.122738
  F      -0.907822     -2.948236      1.844285
  C      -2.732567     -3.215617      3.398959
  C      -3.834433     -3.431723      2.398117
  O      -4.923245     -3.845741      2.773421
  C      -3.663894     -3.017467      0.931197
  C      -4.028595     -1.554573      0.843022
  C      -5.370196     -1.186939      0.558573
  C      -5.699747      0.141476      0.594414
  N      -4.784018      1.077100      0.939998
  C      -3.486009      0.784725      1.315313
  C      -3.102687     -0.579632      1.163538
  C      -3.107594     -3.275041      4.754206
  C      -5.822273     -5.835122     12.367036
  C      -5.754963     -5.972421     10.863814
  O      -4.855453     -6.595390     10.299363
  N      -6.780244     -5.362179     10.173540
  C      -6.910842     -5.341260      8.767068
  C      -6.665237     -6.489264      7.993212
  C      -6.822301     -6.436448      6.612546
  C      -7.204101     -5.244683      6.006425
  F      -7.375970     -5.259672      4.661993
  C      -7.429345     -4.072017      6.742451
  C      -7.683682     -2.714665      6.182328
  O      -8.041339     -1.810948      6.939121
  C      -7.471143     -2.459026      4.698629
  C      -7.165412     -1.025057      4.356807
  C      -8.093928     -0.179085      3.737063
  C      -7.673440      1.099979      3.370886
  N      -6.439049      1.576966      3.569539
  C      -5.545023      0.778854      4.211527
  C      -5.888394     -0.532730      4.613528
  C      -7.291457     -4.161133      8.138656
  H     -10.154228      1.740474      6.054305
  H      -9.871734      0.165550      6.846273
  H     -10.923745      1.404355      7.615661
  H      -7.864916      0.109007      7.563748
  H      -5.739399     -0.608465      8.051171
  H      -3.444117     -0.087450      8.853245
  H      -4.670629      6.421809      9.229382
  H      -6.249697      5.601556      9.275498
  H      -7.250317      4.806042      7.225320
  H      -6.927337      3.725594      4.985997
  H      -2.979002      5.532779      7.369580
  H      -6.964570      3.406218      8.992018
  H      -2.899543     -2.920674      9.709516
  H      -4.629463     -2.453267      9.605982
  H      -4.131377     -4.144456      9.336945
  H      -1.802985     -3.477734      7.783807
  H      -0.085344     -2.794825      6.252146
  H       0.622238     -2.721687      3.856891
  H      -2.644347     -3.190394      0.576501
  H      -4.369757     -3.621062      0.348519
  H      -6.119911     -1.934781      0.310428
  H      -6.693520      0.519469      0.360145
  H      -2.081924     -0.866291      1.403866
  H      -4.153653     -3.463072      4.980138
  H      -4.900644     -5.350567     12.717100
  H      -6.691678     -5.271742     12.728177
  H      -5.842100     -6.843587     12.803361
  H      -7.402215     -4.754162     10.698484
  H      -6.361795     -7.416445      8.474345
  H      -6.663579     -7.319352      5.993242
  H      -8.382907     -2.804742      4.181568
  H      -6.660535     -3.101876      4.328678
  H      -9.110129     -0.510783      3.522120
  H      -8.370341      1.778513      2.867251
  H      -5.158042     -1.179383      5.097473
  H      -7.446785     -3.248709      8.716343
  N      -4.549664      3.941081      2.200477
  N      -5.513806      3.961487      1.256978
  H      -6.446868      3.815769      1.660405
  H      -5.483456      4.799145      0.668497
  H      -5.055955      2.076324      0.949617
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148169229529
  N      -2.759895      4.458091      4.734759
  Mo     -3.710117      3.064136      3.476719
  N      -4.308600      1.320817      4.399500
  C      -3.372719      0.532948      5.197232
  C      -2.169671      1.384518      5.568714
  N      -1.658639      2.064264      4.358976
  C      -0.716773      3.173501      4.638209
  C      -1.431138      4.331693      5.315287
  C      -1.028873      1.111405      3.414182
  C      -1.325263      1.573263      1.998566
  N      -2.757961      1.786083      1.849349
  H      -0.836596      5.250618      5.179108
  H      -1.508479      4.156023      6.402384
  H      -0.321439      3.500952      3.666817
  H       0.135306      2.821417      5.246863
  H      -0.924754      0.855880      1.264830
  H      -0.820732      2.532004      1.797786
  H      -1.464054      0.116789      3.573097
  H       0.054835      1.036849      3.610559
  H      -3.854875      0.189740      6.126725
  H      -3.059369     -0.380749      4.658321
  H      -2.474804      2.154480      6.291271
  H      -1.385015      0.766662      6.043226
  C     -10.055369      1.263820      6.999620
  C      -8.893660      1.924813      7.710269
  O      -8.934299      3.109332      8.054033
  N      -7.812445      1.099281      7.914382
  C      -6.558443      1.423999      8.451014
  C      -5.563603      0.429113      8.441508
  C      -4.278127      0.715514      8.891390
  C      -3.974265      1.994116      9.344969
  F      -2.689947      2.256463      9.692430
  C      -4.941544      3.006681      9.381465
  C      -4.597816      4.411434      9.773576
  O      -3.805788      4.668342     10.664901
  C      -5.254729      5.540617      8.946627
  C      -5.163364      5.234342      7.475164
  C      -6.297226      4.808394      6.757394
  C      -6.128142      4.210519      5.517498
  N      -4.912550      4.104474      4.971808
  C      -3.826739      4.666986      5.564744
  C      -3.910389      5.211004      6.856823
  C      -6.239433      2.693909      8.949116
  C      -3.578965     -3.393122      9.161020
  C      -3.520248     -3.064080      7.689388
  O      -4.458276     -2.553993      7.074201
  N      -2.335808     -3.411619      7.076170
  C      -2.022623     -3.280923      5.710708
  C      -0.680802     -3.074924      5.348698
  C      -0.324734     -2.974948      4.009435
  C      -1.308916     -3.064205      3.032338
  F      -0.888326     -2.959670      1.741815
  C      -2.661477     -3.270837      3.346900
  C      -3.798666     -3.437825      2.376756
  O      -4.877830     -3.858614      2.771827
  C      -3.660932     -3.002904      0.912308
  C      -4.028029     -1.539371      0.847570
  C      -5.371117     -1.169909      0.572319
  C      -5.700102      0.158409      0.615456
  N      -4.782417      1.091847      0.961138
  C      -3.484298      0.796705      1.333049
  C      -3.101201     -0.566794      1.172742
  C      -2.990069     -3.384552      4.710470
  C      -5.874613     -5.735431     12.404973
  C      -5.804318     -5.891228     10.903663
  O      -4.900779     -6.516489     10.348347
  N      -6.826036     -5.285901     10.203676
  C      -6.951660     -5.277055      8.796674
  C      -6.702265     -6.431085      8.033038
  C      -6.855993     -6.390072      6.651540
  C      -7.238720     -5.204276      6.034463
  F      -7.407776     -5.230596      4.689817
  C      -7.468500     -4.026110      6.760132
  C      -7.726741     -2.674724      6.187737
  O      -8.079522     -1.763094      6.937208
  C      -7.507078     -2.430516      4.703178
  C      -7.193881     -0.999999      4.354422
  C      -8.116730     -0.152681      3.728070
  C      -7.689623      1.123286      3.358704
  N      -6.454938      1.597149      3.563405
  C      -5.567233      0.798398      4.213473
  C      -5.916074     -0.511946      4.614677
  C      -7.332518     -4.102800      8.157259
  H     -10.186783      1.756687      6.024504
  H      -9.911646      0.189732      6.834387
  H     -10.969322      1.436391      7.582761
  H      -7.906896      0.142211      7.556975
  H      -5.783678     -0.569526      8.058272
  H      -3.494651     -0.043239      8.873889
  H      -4.726196      6.463483      9.219028
  H      -6.306574      5.645247      9.256072
  H      -7.290763      4.842003      7.201051
  H      -6.950737      3.751528      4.969132
  H      -3.019174      5.559554      7.379620
  H      -7.021029      3.445356      8.981388
  H      -2.611966     -3.254416      9.664010
  H      -4.339221     -2.766709      9.639299
  H      -3.869002     -4.449428      9.282385
  H      -1.584308     -3.732313      7.680876
  H       0.087053     -2.997165      6.121096
  H       0.712644     -2.830087      3.707644
  H      -2.649032     -3.171238      0.534074
  H      -4.378554     -3.599308      0.336570
  H      -6.121435     -1.915979      0.320670
  H      -6.694132      0.538071      0.385147
  H      -2.079135     -0.854566      1.405973
  H      -4.029547     -3.573014      4.964682
  H      -4.953049     -5.248205     12.751506
  H      -6.744030     -5.166484     12.757214
  H      -5.897116     -6.738541     12.853314
  H      -7.449318     -4.672518     10.720792
  H      -6.398577     -7.353698      8.522682
  H      -6.694302     -7.277936      6.040138
  H      -8.418052     -2.775895      4.184623
  H      -6.697361     -3.079049      4.341056
  H      -9.133479     -0.481156      3.510540
  H      -8.381745      1.802709      2.849690
  H      -5.189882     -1.160702      5.102241
  H      -7.491712     -3.185963      8.726889
  N      -4.550518      3.952630      2.203383
  N      -5.507328      3.973174      1.251721
  H      -6.444296      3.835506      1.649125
  H      -5.468033      4.808401      0.660242
  H      -5.064107      2.079741      0.949473
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.120385694920
  N      -2.790717      4.429470      4.897673
  Mo     -3.712519      3.087757      3.563654
  N      -4.333160      1.313216      4.405459
  C      -3.424306      0.496137      5.203352
  C      -2.227201      1.327690      5.630449
  N      -1.687744      2.047053      4.456940
  C      -0.747641      3.140653      4.798926
  C      -1.474512      4.277169      5.502113
  C      -1.043153      1.125132      3.490936
  C      -1.298318      1.645917      2.086054
  N      -2.724843      1.878842      1.910670
  H      -0.875030      5.198827      5.413988
  H      -1.576800      4.061309      6.579905
  H      -0.328218      3.501895      3.849777
  H       0.088633      2.761741      5.413486
  H      -0.886823      0.953393      1.334740
  H      -0.780251      2.606424      1.934331
  H      -1.493321      0.128876      3.602064
  H       0.034492      1.031350      3.711083
  H      -3.931832      0.127800      6.109193
  H      -3.105470     -0.404460      4.646579
  H      -2.544222      2.074480      6.372012
  H      -1.456421      0.689573      6.100739
  C      -9.771099      0.806838      6.531530
  C      -8.697108      1.497745      7.345263
  O      -8.855809      2.637010      7.791338
  N      -7.557676      0.749375      7.531048
  C      -6.359715      1.120396      8.159815
  C      -5.288794      0.211140      8.100246
  C      -4.051783      0.544881      8.639522
  C      -3.871036      1.788661      9.232723
  F      -2.627843      2.109848      9.668978
  C      -4.915171      2.717951      9.321199
  C      -4.685405      4.098209      9.859967
  O      -3.924312      4.318873     10.787136
  C      -5.374437      5.262608      9.110934
  C      -5.250999      5.061930      7.624676
  C      -6.368826      4.667050      6.865503
  C      -6.173826      4.140921      5.598713
  N      -4.947272      4.064708      5.075139
  C      -3.874929      4.602266      5.713859
  C      -3.986818      5.088427      7.027646
  C      -6.165920      2.354755      8.795965
  C      -4.012991     -3.590968      8.988737
  C      -3.851214     -3.210788      7.536907
  O      -4.722645     -2.625137      6.892038
  N      -2.643759     -3.576403      6.982387
  C      -2.251212     -3.405073      5.643396
  C      -0.884913     -3.260165      5.348321
  C      -0.465575     -3.129873      4.029396
  C      -1.409432     -3.127147      3.007869
  F      -0.928619     -2.997811      1.740831
  C      -2.783281     -3.264865      3.259026
  C      -3.894095     -3.332565      2.248673
  O      -4.998188     -3.730284      2.595240
  C      -3.696117     -2.862762      0.802405
  C      -4.026981     -1.390724      0.773256
  C      -5.360592     -0.988803      0.497473
  C      -5.672658      0.339979      0.596033
  N      -4.740952      1.243515      0.979882
  C      -3.450546      0.915707      1.346188
  C      -3.086774     -0.447134      1.143983
  C      -3.175096     -3.411475      4.600499
  C      -5.503921     -5.051796     12.568171
  C      -5.527922     -5.355583     11.087244
  O      -4.658588     -6.031329     10.537434
  N      -6.579706     -4.792778     10.395278
  C      -6.790366     -4.892993      9.002563
  C      -6.588878     -6.102928      8.315141
  C      -6.830604     -6.167758      6.946744
  C      -7.255437     -5.032283      6.266259
  F      -7.510208     -5.157165      4.940410
  C      -7.444679     -3.802841      6.913292
  C      -7.747152     -2.500902      6.254485
  O      -8.032096     -1.524746      6.949149
  C      -7.579873     -2.365882      4.749486
  C      -7.238153     -0.965574      4.326028
  C      -8.140926     -0.117158      3.671457
  C      -7.689664      1.145638      3.284344
  N      -6.454280      1.609106      3.509609
  C      -5.586819      0.803031      4.179022
  C      -5.953391     -0.499935      4.579198
  C      -7.214795     -3.770089      8.299804
  H      -9.904309      1.361491      5.592692
  H      -9.537351     -0.238865      6.295611
  H     -10.719148      0.861015      7.082226
  H      -7.549970     -0.169754      7.080538
  H      -5.411895     -0.754757      7.606702
  H      -3.211545     -0.146934      8.583264
  H      -4.882248      6.179776      9.459728
  H      -6.434039      5.308556      9.407086
  H      -7.369314      4.665663      7.295138
  H      -6.982124      3.703321      5.013099
  H      -3.107935      5.412674      7.585736
  H      -7.005091      3.038875      8.860244
  H      -3.072791     -3.520134      9.553283
  H      -4.769155     -2.944996      9.447853
  H      -4.362770     -4.634041      9.047728
  H      -1.942948     -3.956085      7.613515
  H      -0.148694     -3.256538      6.154607
  H       0.590484     -3.032325      3.777509
  H      -2.678836     -3.050249      0.446338
  H      -4.414846     -3.420957      0.190589
  H      -6.121461     -1.713426      0.216357
  H      -6.663425      0.741102      0.387453
  H      -2.072740     -0.759069      1.379259
  H      -4.233947     -3.539915      4.803292
  H      -4.558906     -4.545976     12.810111
  H      -6.344287     -4.432415     12.906331
  H      -5.515137     -6.001769     13.119142
  H      -7.164587     -4.129350     10.895545
  H      -6.252516     -6.985898      8.853908
  H      -6.706088     -7.100611      6.396661
  H      -8.515714     -2.715600      4.280968
  H      -6.796221     -3.055175      4.403932
  H      -9.159867     -0.432678      3.448329
  H      -8.366669      1.828184      2.759305
  H      -5.244143     -1.151658      5.089708
  H      -7.342230     -2.812061      8.806129
  N      -4.529194      4.033543      2.314054
  N      -5.468720      4.109325      1.344524
  H      -6.415006      3.962933      1.718022
  H      -5.411691      4.974620      0.798839
  H      -5.085993      2.236382      0.925776
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147432582477
  N      -2.801808      4.468596      4.774327
  Mo     -3.742129      3.074322      3.508367
  N      -4.322692      1.314734      4.416745
  C      -3.380839      0.533798      5.213000
  C      -2.185637      1.394502      5.590040
  N      -1.683476      2.086043      4.383859
  C      -0.748614      3.200224      4.666756
  C      -1.469859      4.350959      5.350029
  C      -1.048470      1.143091      3.432865
  C      -1.344404      1.614929      2.020994
  N      -2.778206      1.821826      1.869163
  H      -0.883091      5.275069      5.215372
  H      -1.542659      4.171085      6.436747
  H      -0.357395      3.534767      3.696087
  H       0.107126      2.850733      5.271766
  H      -0.938969      0.905885      1.281991
  H      -0.844456      2.577765      1.828723
  H      -1.479297      0.146675      3.583056
  H       0.035163      1.071384      3.630773
  H      -3.861215      0.182496      6.139690
  H      -3.060284     -0.375948      4.671838
  H      -2.495836      2.156686      6.318614
  H      -1.394589      0.780292      6.058583
  C      -9.909228      1.295533      6.740388
  C      -8.767205      1.928749      7.506967
  O      -8.834063      3.089041      7.921421
  N      -7.677818      1.108288      7.688531
  C      -6.444687      1.417382      8.278462
  C      -5.428327      0.445680      8.231866
  C      -4.161416      0.728748      8.733925
  C      -3.896990      1.983178      9.273793
  F      -2.628139      2.252615      9.670128
  C      -4.888386      2.969816      9.346113
  C      -4.594806      4.361612      9.810300
  O      -3.806944      4.608829     10.707976
  C      -5.279897      5.493117      9.011419
  C      -5.196526      5.205600      7.534702
  C      -6.329972      4.770274      6.821395
  C      -6.162144      4.182757      5.575925
  N      -4.949442      4.092043      5.020352
  C      -3.865678      4.660689      5.611284
  C      -3.948676      5.200210      6.906141
  C      -6.167124      2.657079      8.864031
  C      -3.674497     -3.411567      9.146175
  C      -3.600721     -3.085392      7.674752
  O      -4.524828     -2.557525      7.053908
  N      -2.411334     -3.438699      7.074821
  C      -2.081145     -3.311943      5.713836
  C      -0.731019     -3.132213      5.368221
  C      -0.357419     -3.035208      4.033930
  C      -1.331744     -3.099585      3.045001
  F      -0.893672     -2.996998      1.760060
  C      -2.691865     -3.277143      3.342850
  C      -3.819832     -3.413527      2.357719
  O      -4.906156     -3.834829      2.731409
  C      -3.654481     -2.968865      0.898941
  C      -4.024547     -1.505584      0.833913
  C      -5.367593     -1.141085      0.553282
  C      -5.706905      0.183832      0.612694
  N      -4.796260      1.120388      0.968522
  C      -3.496678      0.830966      1.341099
  C      -3.105338     -0.529721      1.173281
  C      -3.039188     -3.391330      4.702233
  C      -5.817324     -5.707462     12.470111
  C      -5.773659     -5.905425     10.971858
  O      -4.896983     -6.568541     10.418356
  N      -6.777664     -5.269544     10.272296
  C      -6.922845     -5.268118      8.867591
  C      -6.707431     -6.431271      8.107495
  C      -6.886632     -6.397267      6.728721
  C      -7.265447     -5.210664      6.111031
  F      -7.464342     -5.242588      4.770284
  C      -7.465786     -4.024852      6.832504
  C      -7.731839     -2.676985      6.252858
  O      -8.047885     -1.753771      7.002667
  C      -7.531329     -2.444850      4.763247
  C      -7.199640     -1.023933      4.385980
  C      -8.122534     -0.183582      3.749820
  C      -7.698491      1.089665      3.367707
  N      -6.467033      1.570703      3.573415
  C      -5.576448      0.779640      4.229529
  C      -5.920096     -0.532230      4.637430
  C      -7.297522     -4.091917      8.226625
  H     -10.029627      1.835170      5.790532
  H      -9.758700      0.230313      6.527938
  H     -10.835267      1.432765      7.314078
  H      -7.742912      0.178271      7.265786
  H      -5.617182     -0.529279      7.777569
  H      -3.362254     -0.011478      8.686704
  H      -4.767795      6.422611      9.292357
  H      -6.330541      5.570284      9.332242
  H      -7.320518      4.789025      7.272692
  H      -6.983692      3.718618      5.030153
  H      -3.057966      5.555566      7.425173
  H      -6.964466      3.390371      8.917511
  H      -2.708961     -3.287202      9.655620
  H      -4.426992     -2.771203      9.618365
  H      -3.984851     -4.461779      9.266732
  H      -1.670002     -3.767665      7.687634
  H       0.029469     -3.072661      6.149470
  H       0.686171     -2.910087      3.745012
  H      -2.635280     -3.134663      0.538844
  H      -4.360885     -3.562746      0.306978
  H      -6.112963     -1.889523      0.293823
  H      -6.704492      0.558162      0.390215
  H      -2.082886     -0.812326      1.410018
  H      -4.086802     -3.553244      4.944733
  H      -4.873120     -5.247284     12.792195
  H      -6.657333     -5.088199     12.809672
  H      -5.881421     -6.692434     12.951996
  H      -7.372843     -4.629315     10.790183
  H      -6.409499     -7.355237      8.598058
  H      -6.750982     -7.292069      6.121093
  H      -8.459682     -2.775253      4.265850
  H      -6.742122     -3.113643      4.392710
  H      -9.137891     -0.517456      3.532810
  H      -8.393233      1.762934      2.854084
  H      -5.192366     -1.174719      5.131819
  H      -7.436040     -3.169564      8.792681
  N      -4.595876      3.968783      2.247756
  N      -5.548129      3.995810      1.292502
  H      -6.486079      3.851772      1.686329
  H      -5.511499      4.838835      0.711639
  H      -5.111559      2.110929      0.981883
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.142555208857
  N      -2.753598      4.466615      4.640197
  Mo     -3.669209      3.060271      3.370894
  N      -4.229686      1.296945      4.281296
  C      -3.277980      0.531330      5.082561
  C      -2.093992      1.407527      5.456857
  N      -1.599569      2.102710      4.250043
  C      -0.680959      3.229871      4.534812
  C      -1.421147      4.368272      5.218823
  C      -0.951270      1.167396      3.299773
  C      -1.255960      1.630325      1.886218
  N      -2.692760      1.818772      1.734024
  H      -0.848253      5.301484      5.086864
  H      -1.493362      4.185328      6.305091
  H      -0.292529      3.571092      3.565363
  H       0.178382      2.892352      5.141513
  H      -0.841336      0.924762      1.148860
  H      -0.769371      2.599276      1.690419
  H      -1.367402      0.165551      3.451732
  H       0.133392      1.111169      3.497123
  H      -3.751246      0.180687      6.013291
  H      -2.943966     -0.375449      4.544302
  H      -2.414671      2.167760      6.182940
  H      -1.295534      0.805049      5.927928
  C     -10.255327      0.981021      7.834802
  C      -9.028130      1.724120      8.317353
  O      -9.053963      2.937530      8.539951
  N      -7.915430      0.931547      8.478471
  C      -6.612231      1.307188      8.836587
  C      -5.620828      0.310576      8.821009
  C      -4.298966      0.628528      9.114119
  C      -3.955057      1.940516      9.419615
  F      -2.644959      2.219484      9.624598
  C      -4.914920      2.960836      9.453936
  C      -4.550124      4.392837      9.721486
  O      -3.720904      4.704641     10.559624
  C      -5.243050      5.484982      8.865411
  C      -5.169466      5.167449      7.393187
  C      -6.295690      4.723570      6.674678
  C      -6.114173      4.135053      5.431104
  N      -4.897666      4.059223      4.879157
  C      -3.823849      4.640975      5.473911
  C      -3.919766      5.174706      6.768546
  C      -6.247783      2.616746      9.176086
  C      -3.537013     -3.196317      9.082141
  C      -3.491580     -2.940724      7.596428
  O      -4.443898     -2.484847      6.960949
  N      -2.287721     -3.258811      7.005590
  C      -1.960138     -3.163808      5.640917
  C      -0.617169     -2.933791      5.296877
  C      -0.238601     -2.857599      3.962935
  C      -1.203131     -2.989066      2.971725
  F      -0.763884     -2.893160      1.686795
  C      -2.556266     -3.217619      3.267062
  C      -3.668889     -3.411182      2.274773
  O      -4.745797     -3.859864      2.644256
  C      -3.498506     -2.986928      0.810007
  C      -3.895059     -1.532408      0.721719
  C      -5.240219     -1.192652      0.424459
  C      -5.599286      0.127578      0.468306
  N      -4.708270      1.083493      0.825739
  C      -3.403247      0.818492      1.209113
  C      -2.993294     -0.538684      1.056129
  C      -2.907989     -3.315609      4.627330
  C      -6.260624     -5.674900     12.473663
  C      -6.142400     -5.892170     10.982491
  O      -5.267508     -6.601881     10.486373
  N      -7.071257     -5.216549     10.219595
  C      -7.135101     -5.225664      8.808799
  C      -6.926411     -6.405874      8.073597
  C      -7.030959     -6.382190      6.686948
  C      -7.330877     -5.190069      6.037627
  F      -7.466368     -5.232474      4.689179
  C      -7.520185     -3.987879      6.734730
  C      -7.719189     -2.641380      6.126041
  O      -8.035479     -1.695504      6.848015
  C      -7.472653     -2.441536      4.639228
  C      -7.116115     -1.031551      4.250988
  C      -8.027402     -0.193410      3.595869
  C      -7.592823      1.072309      3.204505
  N      -6.360963      1.546851      3.418727
  C      -5.480477      0.757724      4.091027
  C      -5.835236     -0.547140      4.511114
  C      -7.425112     -4.042937      8.136188
  H     -10.514139      1.352171      6.832557
  H     -10.116986     -0.105692      7.786515
  H     -11.094446      1.220519      8.500933
  H      -8.035199     -0.057831      8.235944
  H      -5.876743     -0.718546      8.561227
  H      -3.521832     -0.136433      9.092628
  H      -4.716267      6.420377      9.094689
  H      -6.285928      5.591784      9.202946
  H      -7.289391      4.737823      7.117633
  H      -6.928497      3.663155      4.881238
  H      -3.035818      5.543639      7.289834
  H      -7.026195      3.369326      9.226715
  H      -2.574343     -3.001718      9.574856
  H      -4.315663     -2.570263      9.530917
  H      -3.793842     -4.252939      9.256278
  H      -1.531016     -3.527069      7.629148
  H       0.134293     -2.817403      6.080425
  H       0.800110     -2.692864      3.676298
  H      -2.472013     -3.133387      0.463517
  H      -4.184340     -3.606123      0.219328
  H      -5.971169     -1.955064      0.164699
  H      -6.598978      0.484771      0.228793
  H      -1.968571     -0.805038      1.304308
  H      -3.949266     -3.518256      4.869153
  H      -5.313576     -5.260930     12.845833
  H      -7.085710     -5.011428     12.761658
  H      -6.401166     -6.651296     12.957442
  H      -7.664819     -4.543326     10.695631
  H      -6.693827     -7.334934      8.589148
  H      -6.901096     -7.289675      6.097097
  H      -8.396175     -2.761168      4.126677
  H      -6.688849     -3.131028      4.295473
  H      -9.044136     -0.523085      3.376991
  H      -8.278402      1.744930      2.677801
  H      -5.117110     -1.187594      5.021886
  H      -7.559620     -3.109326      8.684627
  N      -4.525613      3.939633      2.103265
  N      -5.455345      3.946001      1.127991
  H      -6.398661      3.786431      1.502812
  H      -5.420709      4.785675      0.542088
  H      -4.931867      2.068613      0.864608
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.145767028663
  N      -2.769654      4.463638      4.687460
  Mo     -3.695173      3.062291      3.419191
  N      -4.230572      1.288943      4.324132
  C      -3.265384      0.521116      5.105694
  C      -2.081379      1.401329      5.471111
  N      -1.606284      2.110142      4.263942
  C      -0.691446      3.240868      4.545749
  C      -1.429097      4.369560      5.247214
  C      -0.963228      1.186976      3.298696
  C      -1.284822      1.662597      1.893866
  N      -2.723590      1.843973      1.760784
  H      -0.863845      5.307253      5.114408
  H      -1.485702      4.178563      6.332958
  H      -0.318058      3.591955      3.573942
  H       0.178088      2.904484      5.138380
  H      -0.874923      0.966644      1.144885
  H      -0.805642      2.636146      1.702683
  H      -1.372850      0.179827      3.446454
  H       0.123906      1.135721      3.483315
  H      -3.725926      0.158165      6.038287
  H      -2.934491     -0.379399      4.555420
  H      -2.396805      2.153804      6.207406
  H      -1.273568      0.799479      5.926937
  C     -10.064404      0.988217      7.345906
  C      -8.884613      1.695192      7.978331
  O      -8.936093      2.888673      8.286355
  N      -7.774226      0.902146      8.151013
  C      -6.501540      1.264602      8.614396
  C      -5.496370      0.281384      8.591879
  C      -4.197219      0.594297      8.977079
  C      -3.889331      1.889682      9.376144
  F      -2.595720      2.174099      9.664987
  C      -4.864490      2.894031      9.420137
  C      -4.523113      4.311607      9.768095
  O      -3.713168      4.595111     10.634687
  C      -5.225726      5.422265      8.951668
  C      -5.152211      5.127228      7.476858
  C      -6.283838      4.677165      6.770848
  C      -6.116100      4.102301      5.520006
  N      -4.907423      4.040998      4.952524
  C      -3.828991      4.626181      5.536984
  C      -3.909404      5.150036      6.837750
  C      -6.176827      2.554039      9.055670
  C      -3.599595     -3.219499      9.032603
  C      -3.543768     -2.929025      7.552816
  O      -4.504176     -2.496020      6.913810
  N      -2.331296     -3.221078      6.965413
  C      -2.000963     -3.109202      5.602717
  C      -0.661433     -2.859352      5.259068
  C      -0.285683     -2.772463      3.924544
  C      -1.248674     -2.915823      2.932762
  F      -0.809575     -2.811310      1.648416
  C      -2.597879     -3.167404      3.228947
  C      -3.714732     -3.380272      2.244863
  O      -4.791437     -3.813251      2.632962
  C      -3.571692     -2.944904      0.781009
  C      -3.952687     -1.485583      0.720110
  C      -5.299936     -1.126530      0.450661
  C      -5.644488      0.196895      0.516841
  N      -4.735253      1.133903      0.873155
  C      -3.433310      0.848731      1.233377
  C      -3.034631     -0.507537      1.054703
  C      -2.945831     -3.269636      4.588859
  C      -6.367216     -5.641883     12.621258
  C      -6.204052     -5.860699     11.134355
  O      -5.323905     -6.582718     10.666533
  N      -7.117663     -5.196131     10.343816
  C      -7.146829     -5.220128      8.931889
  C      -6.918934     -6.408305      8.215647
  C      -6.986569     -6.399990      6.826637
  C      -7.268783     -5.214673      6.156716
  F      -7.369547     -5.272990      4.805833
  C      -7.474906     -4.004438      6.835163
  C      -7.660907     -2.663051      6.208341
  O      -8.024309     -1.716321      6.906285
  C      -7.411664     -2.482546      4.719143
  C      -7.087714     -1.068455      4.320669
  C      -8.012384     -0.247381      3.662220
  C      -7.599105      1.026086      3.271546
  N      -6.373550      1.519352      3.480951
  C      -5.478838      0.741551      4.147583
  C      -5.814896     -0.563954      4.575813
  C      -7.419286     -4.045132      8.239316
  H     -10.248758      1.440894      6.360469
  H      -9.913755     -0.090281      7.216861
  H     -10.954172      1.170258      7.962455
  H      -7.862448     -0.064795      7.827698
  H      -5.723184     -0.730766      8.250987
  H      -3.408503     -0.158368      8.951014
  H      -4.713473      6.357875      9.211668
  H      -6.272319      5.503056      9.284942
  H      -7.271038      4.677773      7.229608
  H      -6.933846      3.627261      4.977779
  H      -3.021154      5.519788      7.351105
  H      -6.966036      3.297043      9.100754
  H      -2.650147     -3.002484      9.541332
  H      -4.404577     -2.630312      9.484140
  H      -3.822367     -4.287916      9.181431
  H      -1.573461     -3.484216      7.589685
  H       0.089343     -2.736709      6.042368
  H       0.750443     -2.592501      3.637713
  H      -2.555401     -3.100058      0.410225
  H      -4.278303     -3.548769      0.199180
  H      -6.043555     -1.877270      0.193177
  H      -6.644800      0.568726      0.301231
  H      -2.009617     -0.787279      1.286165
  H      -3.982539     -3.488548      4.829925
  H      -5.438026     -5.208881     13.016551
  H      -7.211479     -4.992497     12.885200
  H      -6.501825     -6.619069     13.104722
  H      -7.727105     -4.523012     10.799412
  H      -6.699754     -7.331468      8.747544
  H      -6.841080     -7.313689      6.250190
  H      -8.322301     -2.833880      4.203736
  H      -6.606644     -3.154718      4.391094
  H      -9.023159     -0.593033      3.443757
  H      -8.295591      1.686837      2.744097
  H      -5.086461     -1.192314      5.087169
  H      -7.567674     -3.105715      8.773903
  N      -4.581618      3.952478      2.176674
  N      -5.557927      3.964314      1.243043
  H      -6.483482      3.802228      1.658324
  H      -5.552060      4.811405      0.667096
  H      -5.125131      2.089769      0.898114
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.140453200119
  N      -2.788077      4.437841      4.830403
  Mo     -3.746269      3.070519      3.548425
  N      -4.351154      1.309740      4.436912
  C      -3.425583      0.506287      5.228937
  C      -2.216598      1.346001      5.611357
  N      -1.703358      2.042987      4.411843
  C      -0.753284      3.141594      4.707257
  C      -1.457708      4.295070      5.404064
  C      -1.084183      1.100883      3.448918
  C      -1.376509      1.591192      2.040800
  N      -2.807015      1.819222      1.896933
  H      -0.858033      5.212231      5.279238
  H      -1.532421      4.104053      6.488642
  H      -0.357815      3.482063      3.740454
  H       0.097847      2.773740      5.307891
  H      -0.984343      0.881921      1.294667
  H      -0.862891      2.548019      1.854578
  H      -1.531101      0.106315      3.591468
  H      -0.001154      1.011513      3.642894
  H      -3.914943      0.156326      6.152483
  H      -3.122720     -0.407610      4.685468
  H      -2.514971      2.107478      6.345506
  H      -1.435409      0.715841      6.075422
  C      -9.837508      1.392680      6.519011
  C      -8.728684      1.979752      7.366517
  O      -8.803562      3.118891      7.833807
  N      -7.643533      1.152451      7.539209
  C      -6.430192      1.439292      8.176545
  C      -5.408987      0.471790      8.122362
  C      -4.157032      0.738414      8.669266
  C      -3.912366      1.974750      9.255079
  F      -2.655294      2.237904      9.693454
  C      -4.907118      2.955515      9.331987
  C      -4.610235      4.326265      9.841464
  O      -3.838307      4.545286     10.760062
  C      -5.286244      5.468124      9.062078
  C      -5.178252      5.183395      7.589943
  C      -6.313312      4.755221      6.874864
  C      -6.151609      4.179467      5.624488
  N      -4.940516      4.085144      5.070883
  C      -3.850739      4.638380      5.667552
  C      -3.927300      5.171358      6.966687
  C      -6.174105      2.659770      8.811034
  C      -3.925261     -3.573459      9.064107
  C      -3.778190     -3.187088      7.610432
  O      -4.683685     -2.668119      6.956243
  N      -2.555331     -3.499305      7.056385
  C      -2.177696     -3.329921      5.712178
  C      -0.822685     -3.117263      5.407776
  C      -0.417246     -2.985591      4.084671
  C      -1.363818     -3.051720      3.067580
  F      -0.891608     -2.918867      1.797722
  C      -2.727447     -3.264757      3.327330
  C      -3.842205     -3.413871      2.327708
  O      -4.929321     -3.833558      2.700687
  C      -3.687779     -2.954378      0.872722
  C      -4.059589     -1.492042      0.831028
  C      -5.404239     -1.128570      0.559069
  C      -5.746126      0.194301      0.634790
  N      -4.837292      1.128683      1.001283
  C      -3.534794      0.837982      1.363962
  C      -3.141619     -0.518940      1.177665
  C      -3.103870     -3.406582      4.673597
  C      -5.701721     -5.569166     12.522782
  C      -5.638733     -5.778987     11.026752
  O      -4.748019     -6.436178     10.490238
  N      -6.659107     -5.186045     10.311990
  C      -6.793936     -5.215877      8.907173
  C      -6.529571     -6.383759      8.169966
  C      -6.691854     -6.378605      6.788774
  C      -7.101060     -5.215438      6.145799
  F      -7.276443     -5.277703      4.802676
  C      -7.351497     -4.025126      6.844668
  C      -7.657700     -2.693729      6.244458
  O      -8.035303     -1.775908      6.971700
  C      -7.469939     -2.474567      4.752117
  C      -7.199096     -1.040107      4.388350
  C      -8.139989     -0.208825      3.766050
  C      -7.736722      1.078001      3.401750
  N      -6.509049      1.574092      3.605289
  C      -5.606719      0.784941      4.247450
  C      -5.932819     -0.529220      4.644734
  C      -7.202398     -4.065307      8.241927
  H      -9.916916      1.986789      5.596318
  H      -9.677427      0.342283      6.249541
  H     -10.786633      1.498719      7.060935
  H      -7.690308      0.246929      7.069485
  H      -5.582452     -0.484223      7.624115
  H      -3.352571      0.003811      8.620736
  H      -4.787256      6.395054      9.374382
  H      -6.345634      5.532296      9.355756
  H      -7.304184      4.778802      7.327502
  H      -6.976470      3.725497      5.074719
  H      -3.034289      5.515286      7.489551
  H      -6.973281      3.393730      8.862876
  H      -2.994361     -3.441240      9.632614
  H      -4.723516     -2.976354      9.516442
  H      -4.209594     -4.636333      9.127772
  H      -1.833720     -3.831916      7.690292
  H      -0.084200     -3.060331      6.210103
  H       0.630880     -2.835160      3.825784
  H      -2.673046     -3.117191      0.500795
  H      -4.400750     -3.539551      0.280088
  H      -6.147728     -1.875672      0.290627
  H      -6.745170      0.568811      0.416938
  H      -2.117999     -0.802527      1.407433
  H      -4.150969     -3.596637      4.883271
  H      -4.776245     -5.073880     12.846799
  H      -6.565353     -4.978393     12.853960
  H      -5.731969     -6.552795     13.011048
  H      -7.278359     -4.557149     10.815013
  H      -6.204556     -7.287829      8.679886
  H      -6.516095     -7.277623      6.197888
  H      -8.377099     -2.854215      4.250268
  H      -6.644940     -3.103146      4.390644
  H      -9.150033     -0.555899      3.548723
  H      -8.442465      1.746509      2.896833
  H      -5.194292     -1.167470      5.127558
  H      -7.378428     -3.138825      8.790783
  N      -4.575023      3.997338      2.293679
  N      -5.524053      4.046098      1.336635
  H      -6.464713      3.898824      1.722390
  H      -5.478684      4.893774      0.763312
  H      -5.060359      2.180635      1.018193
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148049218736
  N      -2.789753      4.469531      4.715686
  Mo     -3.714468      3.072582      3.441683
  N      -4.268342      1.302539      4.340791
  C      -3.316313      0.529044      5.131497
  C      -2.128183      1.401261      5.504734
  N      -1.640558      2.107469      4.300732
  C      -0.719070      3.231832      4.588046
  C      -1.452984      4.367472      5.283605
  C      -0.999077      1.180283      3.338335
  C      -1.308964      1.658276      1.930516
  N      -2.745828      1.848947      1.789746
  H      -0.880587      5.301100      5.152806
  H      -1.517439      4.178478      6.369264
  H      -0.336724      3.579282      3.618385
  H       0.144167      2.889315      5.186378
  H      -0.900377      0.957974      1.184913
  H      -0.821597      2.627896      1.739955
  H      -1.417669      0.176774      3.484133
  H       0.086491      1.120116      3.529340
  H      -3.787764      0.170715      6.060489
  H      -2.990116     -0.375931      4.586628
  H      -2.442651      2.156141      6.239021
  H      -1.327461      0.793659      5.965419
  C     -10.053004      1.060800      7.242336
  C      -8.869017      1.746365      7.890735
  O      -8.920294      2.927102      8.244233
  N      -7.756227      0.950177      8.033900
  C      -6.488904      1.303939      8.516922
  C      -5.471248      0.333806      8.465774
  C      -4.179670      0.646662      8.877515
  C      -3.891322      1.930744      9.325829
  F      -2.604702      2.221499      9.640699
  C      -4.878237      2.921784      9.391529
  C      -4.553668      4.332901      9.773833
  O      -3.738103      4.608270     10.637871
  C      -5.260737      5.444964      8.966575
  C      -5.182238      5.147547      7.492515
  C      -6.311633      4.692011      6.785632
  C      -6.140956      4.117865      5.534493
  N      -4.930573      4.055446      4.970935
  C      -3.852777      4.638518      5.559038
  C      -3.937384      5.167390      6.857783
  C      -6.182749      2.580432      9.004389
  C      -3.558009     -3.352417      9.095734
  C      -3.505332     -3.019962      7.623528
  O      -4.451971     -2.523484      7.011521
  N      -2.311214     -3.341586      7.013805
  C      -1.988268     -3.213039      5.650244
  C      -0.643429     -2.999045      5.303145
  C      -0.272350     -2.899638      3.968345
  C      -1.243828     -2.998408      2.979293
  F      -0.807112     -2.894118      1.694037
  C      -2.598006     -3.215113      3.277485
  C      -3.722239     -3.391256      2.292541
  O      -4.799719     -3.829548      2.672177
  C      -3.572003     -2.950462      0.829944
  C      -3.958968     -1.491546      0.762765
  C      -5.305790     -1.142363      0.481791
  C      -5.659705      0.178886      0.539926
  N      -4.760973      1.126216      0.898366
  C      -3.456873      0.850967      1.265546
  C      -3.049776     -0.504419      1.095667
  C      -2.942707     -3.327331      4.638022
  C      -6.193182     -5.615062     12.559155
  C      -6.086568     -5.850425     11.069087
  O      -5.232782     -6.585861     10.575540
  N      -7.018905     -5.176929     10.307115
  C      -7.098537     -5.202114      8.898067
  C      -6.891929     -6.389000      8.172938
  C      -7.000138     -6.377676      6.786403
  C      -7.301970     -5.191325      6.127220
  F      -7.431662     -5.244223      4.778196
  C      -7.493290     -3.983867      6.814089
  C      -7.697862     -2.642166      6.194799
  O      -8.032187     -1.692865      6.902806
  C      -7.464842     -2.454483      4.704287
  C      -7.138000     -1.037744      4.316276
  C      -8.060261     -0.205740      3.668181
  C      -7.639027      1.067468      3.283658
  N      -6.409036      1.551162      3.492441
  C      -5.519168      0.763871      4.154809
  C      -5.862921     -0.541560      4.574989
  C      -7.396797     -4.027116      8.215732
  H     -10.249298      1.548518      6.277251
  H      -9.903690     -0.012458      7.074692
  H     -10.937435      1.218227      7.873740
  H      -7.835096      0.000220      7.664342
  H      -5.683407     -0.666171      8.081719
  H      -3.382053     -0.095148      8.834187
  H      -4.754295      6.382196      9.232103
  H      -6.308843      5.517284      9.296234
  H      -7.299697      4.692449      7.243336
  H      -6.957075      3.641888      4.990498
  H      -3.050639      5.537385      7.373423
  H      -6.979691      3.314499      9.061879
  H      -2.593593     -3.196596      9.598781
  H      -4.328120     -2.739595      9.575411
  H      -3.833450     -4.412006      9.216507
  H      -1.556731     -3.645172      7.623704
  H       0.115162     -2.913806      6.083905
  H       0.767492     -2.747421      3.678922
  H      -2.553342     -3.105763      0.463201
  H      -4.275108     -3.554860      0.244767
  H      -6.042446     -1.899043      0.221308
  H      -6.660733      0.541933      0.314059
  H      -2.023820     -0.774719      1.330584
  H      -3.984181     -3.520205      4.880200
  H      -5.242832     -5.196719     12.918295
  H      -7.013968     -4.943501     12.842003
  H      -6.333974     -6.582880     13.058692
  H      -7.603483     -4.494905     10.781857
  H      -6.653137     -7.312086      8.696127
  H      -6.867311     -7.289527      6.203981
  H      -8.381678     -2.799025      4.195264
  H      -6.665352     -3.127401      4.365008
  H      -9.073946     -0.543918      3.450293
  H      -8.332689      1.736261      2.762741
  H      -5.139089     -1.175832      5.084725
  H      -7.529644     -3.088542      8.756042
  N      -4.580273      3.969269      2.190014
  N      -5.530690      3.990250      1.232017
  H      -6.467157      3.820224      1.619434
  H      -5.509196      4.839913      0.659923
  H      -5.043770      2.120444      0.898644
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147473790048
  N      -2.757699      4.453053      4.699207
  Mo     -3.700091      3.052445      3.443559
  N      -4.287444      1.308669      4.370686
  C      -3.348512      0.530266      5.173838
  C      -2.148257      1.388613      5.539327
  N      -1.642490      2.066980      4.326931
  C      -0.706570      3.182098      4.601589
  C      -1.426727      4.337344      5.276941
  C      -1.008792      1.115161      3.384710
  C      -1.305901      1.574682      1.969289
  N      -2.739313      1.780302      1.816421
  H      -0.838708      5.259848      5.136971
  H      -1.500636      4.164123      6.364638
  H      -0.314823      3.509568      3.628789
  H       0.148702      2.836792      5.209588
  H      -0.900792      0.858850      1.236554
  H      -0.805732      2.535645      1.768494
  H      -1.440371      0.119297      3.544416
  H       0.075094      1.045157      3.581821
  H      -3.828300      0.192478      6.106606
  H      -3.032330     -0.386450      4.641727
  H      -2.455182      2.159938      6.259592
  H      -1.359884      0.776069      6.014526
  C     -10.044019      1.145611      7.201048
  C      -8.882478      1.832409      7.886020
  O      -8.936526      3.019015      8.220404
  N      -7.779574      1.029680      8.064946
  C      -6.512494      1.381429      8.551469
  C      -5.504787      0.400286      8.520658
  C      -4.208674      0.709866      8.921088
  C      -3.906536      1.999792      9.343318
  F      -2.615127      2.283025      9.644284
  C      -4.884319      3.001886      9.393522
  C      -4.547074      4.418759      9.750486
  O      -3.732332      4.699126     10.613810
  C      -5.232425      5.530019      8.919742
  C      -5.154471      5.217591      7.448219
  C      -6.288750      4.779741      6.738226
  C      -6.121117      4.181022      5.498035
  N      -4.907826      4.084665      4.944721
  C      -3.823491      4.656429      5.531531
  C      -3.905862      5.204220      6.821536
  C      -6.192753      2.664685      9.013957
  C      -3.720638     -3.326868      9.188612
  C      -3.652336     -3.014259      7.713186
  O      -4.600830     -2.550253      7.078464
  N      -2.443498     -3.319397      7.124820
  C      -2.104495     -3.195419      5.764215
  C      -0.761040     -2.949006      5.434409
  C      -0.372649     -2.852149      4.104201
  C      -1.326736     -2.984987      3.102859
  F      -0.876085     -2.877674      1.822811
  C      -2.679523     -3.233223      3.383620
  C      -3.782520     -3.440470      2.381587
  O      -4.862572     -3.885243      2.746474
  C      -3.606576     -3.019979      0.916597
  C      -3.980355     -1.559447      0.825826
  C      -5.317674     -1.197783      0.515039
  C      -5.651457      0.130160      0.536225
  N      -4.746191      1.070905      0.895543
  C      -3.456323      0.783632      1.299927
  C      -3.064715     -0.579524      1.160228
  C      -3.041641     -3.342268      4.739922
  C      -5.857897     -5.720486     12.358313
  C      -5.826906     -5.909840     10.859233
  O      -4.972045     -6.596534     10.300569
  N      -6.828095     -5.261388     10.166916
  C      -6.983729     -5.267425      8.763776
  C      -6.780201     -6.435792      8.007993
  C      -6.953241     -6.403071      6.628537
  C      -7.310173     -5.212656      6.005145
  F      -7.493430     -5.246526      4.662146
  C      -7.500547     -4.022538      6.722977
  C      -7.740449     -2.670878      6.142134
  O      -8.050232     -1.742213      6.888746
  C      -7.509671     -2.432064      4.658632
  C      -7.181079     -1.003961      4.314674
  C      -8.096763     -0.152059      3.683808
  C      -7.663306      1.122803      3.319833
  N      -6.427585      1.590213      3.531204
  C      -5.545949      0.786683      4.183837
  C      -5.903834     -0.520376      4.587618
  C      -7.345794     -4.090138      8.118348
  H     -10.172693      1.600172      6.206282
  H      -9.901003      0.066223      7.074900
  H     -10.957990      1.341288      7.776268
  H      -7.864437      0.069762      7.713814
  H      -5.725524     -0.605081      8.155448
  H      -3.417332     -0.040216      8.889515
  H      -4.712336      6.462867      9.173738
  H      -6.280341      5.624359      9.244973
  H      -7.279753      4.806997      7.187806
  H      -6.943154      3.713575      4.955528
  H      -3.014752      5.561907      7.338352
  H      -6.982825      3.405916      9.061494
  H      -2.766532     -3.148699      9.703499
  H      -4.509245     -2.722194      9.648626
  H      -3.977755     -4.390021      9.319996
  H      -1.692028     -3.601652      7.748376
  H      -0.016928     -2.836561      6.225559
  H       0.666973     -2.675469      3.828157
  H      -2.582617     -3.183558      0.570261
  H      -4.301958     -3.628814      0.326689
  H      -6.059560     -1.948915      0.253691
  H      -6.641039      0.503796      0.278541
  H      -2.046959     -0.861123      1.419700
  H      -4.081282     -3.560974      4.968895
  H      -4.909281     -5.265647     12.674434
  H      -6.694358     -5.108229     12.717696
  H      -5.911613     -6.712638     12.828023
  H      -7.410184     -4.610477     10.685930
  H      -6.493296     -7.361091      8.502297
  H      -6.823866     -7.300563      6.023525
  H      -8.424215     -2.763131      4.137164
  H      -6.708324     -3.091820      4.299103
  H      -9.112633     -0.477675      3.457986
  H      -8.349478      1.805514      2.807116
  H      -5.185568     -1.169402      5.085922
  H      -7.472450     -3.163938      8.681312
  N      -4.546762      3.938362      2.171890
  N      -5.506330      3.946613      1.223010
  H      -6.442596      3.824664      1.626972
  H      -5.464645      4.770437      0.616047
  H      -5.093484      2.050076      0.963338
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147981666293
  N      -2.778461      4.472640      4.712554
  Mo     -3.718879      3.065841      3.461475
  N      -4.295065      1.316829      4.388144
  C      -3.352143      0.545214      5.191937
  C      -2.156113      1.409809      5.555290
  N      -1.658136      2.089739      4.340810
  C      -0.723162      3.207082      4.610428
  C      -1.443613      4.364044      5.283455
  C      -1.025154      1.137928      3.397787
  C      -1.322482      1.597929      1.982330
  N      -2.756109      1.804905      1.832104
  H      -0.859293      5.287687      5.135927
  H      -1.511471      4.195950      6.372387
  H      -0.333786      3.531991      3.635830
  H       0.133785      2.864233      5.217398
  H      -0.919389      0.881389      1.249279
  H      -0.821653      2.558142      1.780000
  H      -1.458342      0.142847      3.558317
  H       0.058708      1.066375      3.594697
  H      -3.829536      0.206228      6.125435
  H      -3.032176     -0.370660      4.660134
  H      -2.464020      2.179284      6.277169
  H      -1.363058      0.800682      6.027027
  C      -9.937054      1.145206      6.978362
  C      -8.793025      1.825465      7.698731
  O      -8.869304      3.000035      8.069771
  N      -7.688209      1.026508      7.883507
  C      -6.439374      1.370276      8.420971
  C      -5.421940      0.399737      8.377731
  C      -4.139027      0.705508      8.820632
  C      -3.859625      1.981540      9.297865
  F      -2.577549      2.266432      9.635602
  C      -4.848807      2.971817      9.364672
  C      -4.528917      4.382484      9.760674
  O      -3.713372      4.651746     10.626829
  C      -5.231692      5.503468      8.956914
  C      -5.159883      5.209798      7.481250
  C      -6.295807      4.762410      6.779626
  C      -6.132996      4.170008      5.536483
  N      -4.923578      4.086871      4.973574
  C      -3.839504      4.666958      5.552651
  C      -3.916690      5.214692      6.843527
  C      -6.144753      2.636870      8.942722
  C      -3.790722     -3.277069      9.191212
  C      -3.702559     -2.976689      7.714056
  O      -4.635028     -2.496691      7.067737
  N      -2.496603     -3.312535      7.137609
  C      -2.147212     -3.207424      5.778952
  C      -0.795934     -3.002811      5.451326
  C      -0.402498     -2.923173      4.121391
  C      -1.358449     -3.031076      3.118225
  F      -0.902452     -2.942520      1.838637
  C      -2.718202     -3.237594      3.397862
  C      -3.827123     -3.419714      2.398187
  O      -4.912029     -3.849693      2.765736
  C      -3.652925     -2.993978      0.934810
  C      -4.017605     -1.530969      0.850707
  C      -5.356381     -1.160816      0.554905
  C      -5.686431      0.167605      0.593156
  N      -4.771644      1.101433      0.944417
  C      -3.476928      0.808000      1.322398
  C      -3.093224     -0.556807      1.178471
  C      -3.085333     -3.330247      4.753566
  C      -5.860568     -5.753759     12.400537
  C      -5.824666     -5.960184     10.903110
  O      -4.981066     -6.667800     10.354196
  N      -6.806187     -5.292244     10.200533
  C      -6.955090     -5.294393      8.797383
  C      -6.747132     -6.458445      8.035572
  C      -6.915269     -6.418446      6.655340
  C      -7.271212     -5.225212      6.037033
  F      -7.444979     -5.248551      4.692356
  C      -7.465703     -4.040104      6.761319
  C      -7.703249     -2.685817      6.188429
  O      -8.035555     -1.767458      6.937630
  C      -7.489195     -2.442665      4.702765
  C      -7.176159     -1.010966      4.358448
  C      -8.100078     -0.167613      3.727834
  C      -7.674946      1.107264      3.352753
  N      -6.440785      1.582893      3.555445
  C      -5.552301      0.788946      4.210995
  C      -5.901638     -0.517226      4.625548
  C      -7.317482     -4.114623      8.156573
  H     -10.078879      1.642527      6.007320
  H      -9.772928      0.074586      6.807399
  H     -10.855773      1.293487      7.560766
  H      -7.749345      0.082387      7.486513
  H      -5.623830     -0.592270      7.966962
  H      -3.339444     -0.035224      8.776364
  H      -4.720480      6.437148      9.225031
  H      -6.279492      5.580598      9.286726
  H      -7.282322      4.775410      7.239649
  H      -6.954496      3.695402      4.999628
  H      -3.025123      5.580208      7.354042
  H      -6.941951      3.369758      8.993835
  H      -2.834758     -3.127461      9.711481
  H      -4.560647     -2.641355      9.641636
  H      -4.086618     -4.329454      9.327685
  H      -1.755548     -3.606443      7.768331
  H      -0.050252     -2.908690      6.243386
  H       0.642403     -2.778152      3.846827
  H      -2.631798     -3.164635      0.583153
  H      -4.355779     -3.595332      0.346089
  H      -6.104708     -1.907002      0.297657
  H      -6.678697      0.546565      0.353937
  H      -2.073580     -0.842879      1.424717
  H      -4.132174     -3.513607      4.981519
  H      -4.893199     -5.344751     12.722263
  H      -6.666027     -5.089310     12.738089
  H      -5.977797     -6.732927     12.884964
  H      -7.375469     -4.626325     10.714915
  H      -6.461172     -7.386051      8.525874
  H      -6.782224     -7.312625      6.046230
  H      -8.404757     -2.781986      4.188230
  H      -6.684712     -3.094545      4.335091
  H      -9.114297     -0.501253      3.506445
  H      -8.368082      1.783582      2.841030
  H      -5.178267     -1.158154      5.128249
  H      -7.447976     -3.191442      8.723432
  N      -4.573428      3.952693      2.194964
  N      -5.528134      3.978208      1.239238
  H      -6.463680      3.815580      1.630399
  H      -5.502835      4.830782      0.672275
  H      -5.082853      2.081510      0.852607
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.147183464200
  N      -2.820174      4.495536      4.746893
  Mo     -3.746946      3.103964      3.468840
  N      -4.276590      1.317760      4.352865
  C      -3.309997      0.543901      5.124212
  C      -2.127566      1.422575      5.497545
  N      -1.658640      2.144345      4.295324
  C      -0.741639      3.272662      4.584034
  C      -1.476052      4.397170      5.298776
  C      -1.022721      1.229841      3.316789
  C      -1.349889      1.720407      1.915942
  N      -2.789363      1.905780      1.790493
  H      -0.911513      5.336055      5.171106
  H      -1.527120      4.196802      6.383219
  H      -0.371831      3.631839      3.613732
  H       0.130025      2.929990      5.170002
  H      -0.945095      1.030226      1.158824
  H      -0.869237      2.694350      1.730582
  H      -1.435426      0.223030      3.458292
  H       0.065052      1.172709      3.495958
  H      -3.769399      0.167517      6.052267
  H      -2.978953     -0.349359      4.562692
  H      -2.441323      2.166388      6.243468
  H      -1.317191      0.816559      5.943160
  C      -9.936849      1.063755      7.019631
  C      -8.762651      1.732844      7.702889
  O      -8.819951      2.903171      8.088581
  N      -7.658052      0.927178      7.859656
  C      -6.406513      1.264997      8.393223
  C      -5.383420      0.300607      8.336546
  C      -4.103028      0.606743      8.787662
  C      -3.833586      1.875480      9.287588
  F      -2.555330      2.163626      9.637696
  C      -4.829757      2.855718      9.371969
  C      -4.520714      4.254784      9.805622
  O      -3.710788      4.510860     10.680770
  C      -5.252111      5.379703      9.040886
  C      -5.184049      5.114458      7.560707
  C      -6.317175      4.654311      6.862729
  C      -6.156874      4.100008      5.601919
  N      -4.953397      4.058510      5.022832
  C      -3.874673      4.646038      5.604557
  C      -3.947892      5.160118      6.910398
  C      -6.121444      2.523110      8.937981
  C      -3.670195     -3.441323      9.009030
  C      -3.574932     -3.095767      7.542251
  O      -4.500041     -2.585078      6.909250
  N      -2.367435     -3.413351      6.959730
  C      -2.019980     -3.263206      5.605989
  C      -0.669372     -3.057890      5.276604
  C      -0.284797     -2.940226      3.946732
  C      -1.248903     -3.008446      2.947053
  F      -0.799320     -2.889145      1.667598
  C      -2.608859     -3.209095      3.230637
  C      -3.732760     -3.354970      2.241775
  O      -4.812489     -3.790531      2.617606
  C      -3.585979     -2.891330      0.786412
  C      -3.983539     -1.435006      0.737931
  C      -5.335116     -1.097047      0.467951
  C      -5.701734      0.219314      0.539302
  N      -4.810683      1.173315      0.900746
  C      -3.499830      0.908724      1.259538
  C      -3.082212     -0.442006      1.075597
  C      -2.965319     -3.344672      4.584401
  C      -6.341338     -5.528920     12.706568
  C      -6.163939     -5.792299     11.227743
  O      -5.270241     -6.513226     10.786508
  N      -7.065988     -5.140709     10.411950
  C      -7.078975     -5.178826      9.001422
  C      -6.805831     -6.362453      8.292202
  C      -6.860088     -6.361888      6.901964
  C      -7.172876     -5.189594      6.223309
  F      -7.246116     -5.249612      4.870340
  C      -7.427254     -3.985972      6.894925
  C      -7.643413     -2.655737      6.259868
  O      -8.042219     -1.715935      6.947187
  C      -7.400523     -2.485827      4.767740
  C      -7.107960     -1.066621      4.361317
  C      -8.048103     -0.257140      3.710421
  C      -7.651080      1.020713      3.313457
  N      -6.429559      1.529705      3.514910
  C      -5.522094      0.762911      4.177642
  C      -5.839744     -0.547040      4.604789
  C      -7.384749     -4.017524      8.299133
  H     -10.106803      1.557516      6.053585
  H      -9.792747     -0.010443      6.851850
  H     -10.834962      1.224653      7.630635
  H      -7.726986     -0.010264      7.455603
  H      -5.580098     -0.687713      7.915274
  H      -3.297926     -0.126865      8.734542
  H      -4.758740      6.316821      9.329971
  H      -6.299562      5.425794      9.377385
  H      -7.298329      4.633500      7.335053
  H      -6.974008      3.621666      5.062225
  H      -3.058777      5.533478      7.419470
  H      -6.923807      3.251221      9.000361
  H      -2.714324     -3.319840      9.536934
  H      -4.433533     -2.811208      9.477959
  H      -3.979938     -4.493867      9.108985
  H      -1.628120     -3.732144      7.580507
  H       0.082504     -2.995894      6.065953
  H       0.759528     -2.796582      3.669317
  H      -2.567819     -3.037867      0.414504
  H      -4.288442     -3.490878      0.195468
  H      -6.065378     -1.858591      0.203282
  H      -6.706760      0.574206      0.318290
  H      -2.052164     -0.703985      1.299930
  H      -4.011669     -3.526620      4.814245
  H      -5.407853     -5.108131     13.104917
  H      -7.171265     -4.847757     12.934424
  H      -6.513954     -6.485783     13.216939
  H      -7.679219     -4.459179     10.850210
  H      -6.562065     -7.275546      8.830202
  H      -6.677557     -7.272811      6.331682
  H      -8.298940     -2.868176      4.253014
  H      -6.576210     -3.140167      4.449632
  H      -9.057464     -0.614148      3.502568
  H      -8.360840      1.674896      2.795721
  H      -5.100444     -1.167262      5.111757
  H      -7.569553     -3.080652      8.826629
  N      -4.629422      4.005774      2.234127
  N      -5.572741      4.035869      1.270889
  H      -6.513621      3.876371      1.652690
  H      -5.536153      4.882299      0.694425
  H      -5.072735      2.169289      0.954572
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148824569748
  N      -2.777084      4.464345      4.728712
  Mo     -3.714672      3.070160      3.461751
  N      -4.289615      1.311248      4.370890
  C      -3.344860      0.530699      5.164215
  C      -2.149613      1.392824      5.536964
  N      -1.651894      2.086931      4.330128
  C      -0.719607      3.203423      4.613011
  C      -1.442997      4.350398      5.300345
  C      -1.017087      1.146891      3.375835
  C      -1.319259      1.619005      1.964721
  N      -2.753854      1.823118      1.818818
  H      -0.859917      5.276852      5.165802
  H      -1.512051      4.167943      6.386891
  H      -0.331205      3.541031      3.642313
  H       0.138292      2.855508      5.215837
  H      -0.915291      0.910805      1.224010
  H      -0.821984      2.582831      1.770628
  H      -1.445666      0.148398      3.527147
  H       0.067403      1.077549      3.569872
  H      -3.820697      0.179431      6.093947
  H      -3.024480     -0.378053      4.621139
  H      -2.458924      2.154073      6.266898
  H      -1.356066      0.779640      6.002623
  C     -10.003028      1.149604      7.046816
  C      -8.840250      1.816718      7.749998
  O      -8.891721      2.995900      8.109541
  N      -7.743593      1.005142      7.928165
  C      -6.487338      1.342044      8.452177
  C      -5.477011      0.363331      8.417535
  C      -4.190819      0.664435      8.855555
  C      -3.901786      1.942716      9.319427
  F      -2.617897      2.221410      9.655231
  C      -4.883936      2.939512      9.379323
  C      -4.555387      4.346534      9.776540
  O      -3.743771      4.610004     10.647971
  C      -5.248674      5.470365      8.971854
  C      -5.168142      5.179435      7.496309
  C      -6.301418      4.739367      6.785944
  C      -6.134272      4.157399      5.538326
  N      -4.922815      4.077088      4.979653
  C      -3.840416      4.650311      5.568328
  C      -3.921528      5.184903      6.864809
  C      -6.182603      2.610646      8.961932
  C      -3.704120     -3.370914      9.122297
  C      -3.625125     -3.046162      7.650067
  O      -4.559996     -2.550461      7.018954
  N      -2.421300     -3.367973      7.060962
  C      -2.080942     -3.235909      5.702038
  C      -0.733701     -3.014137      5.369594
  C      -0.349355     -2.909508      4.038686
  C      -1.310386     -3.010577      3.039685
  F      -0.862938     -2.897716      1.758959
  C      -2.666412     -3.235048      3.324038
  C      -3.780195     -3.413330      2.328815
  O      -4.862429     -3.847530      2.699782
  C      -3.618064     -2.970672      0.869009
  C      -3.995024     -1.509849      0.801898
  C      -5.338555     -1.149803      0.517467
  C      -5.679887      0.175050      0.567696
  N      -4.772452      1.115595      0.922527
  C      -3.472581      0.829756      1.296843
  C      -3.078407     -0.530547      1.136306
  C      -3.024179     -3.352385      4.680264
  C      -5.979340     -5.653229     12.492895
  C      -5.898086     -5.864999     10.998118
  O      -5.026860     -6.559843     10.476413
  N      -6.872005     -5.219497     10.265056
  C      -6.981637     -5.233885      8.858062
  C      -6.741555     -6.402527      8.113372
  C      -6.879927     -6.378989      6.729591
  C      -7.239651     -5.197468      6.091268
  F      -7.391468     -5.238614      4.744493
  C      -7.464395     -4.007141      6.797994
  C      -7.713203     -2.663428      6.203188
  O      -8.060743     -1.736429      6.935370
  C      -7.485116     -2.442697      4.715906
  C      -7.169879     -1.016848      4.350299
  C      -8.094529     -0.176860      3.716366
  C      -7.671037      1.097647      3.337697
  N      -6.437299      1.575620      3.538507
  C      -5.546298      0.782592      4.191652
  C      -5.892636     -0.524400      4.605664
  C      -7.341572     -4.064334      8.196905
  H     -10.141177      1.634859      6.069390
  H      -9.861253      0.073844      6.890511
  H     -10.914609      1.325397      7.632728
  H      -7.823568      0.056677      7.548022
  H      -5.687717     -0.633396      8.023915
  H      -3.395777     -0.081534      8.819726
  H      -4.735689      6.401424      9.246017
  H      -6.298208      5.550237      9.295474
  H      -7.290624      4.752252      7.240352
  H      -6.954585      3.690332      4.993186
  H      -3.031503      5.544822      7.381903
  H      -6.975776      3.348855      9.012335
  H      -2.744150     -3.233480      9.638674
  H      -4.468826     -2.740787      9.588667
  H      -4.002060     -4.424820      9.241939
  H      -1.675520     -3.670733      7.681845
  H       0.015995     -2.926185      6.158581
  H       0.692440     -2.750483      3.760170
  H      -2.597959     -3.130373      0.508935
  H      -4.320476     -3.570647      0.278330
  H      -6.081310     -1.900700      0.257671
  H      -6.676506      0.546633      0.335591
  H      -2.055675     -0.810341      1.375838
  H      -4.066903     -3.551943      4.911362
  H      -5.032089     -5.217099     12.838374
  H      -6.811330     -5.009927     12.806152
  H      -6.082335     -6.633424     12.978246
  H      -7.467252     -4.560864     10.759105
  H      -6.455725     -7.321715      8.619528
  H      -6.723742     -7.278024      6.133215
  H      -8.395206     -2.792507      4.198865
  H      -6.676068     -3.098716      4.366285
  H      -9.110048     -0.510511      3.500757
  H      -8.365781      1.772375      2.826008
  H      -5.166565     -1.165795      5.103305
  H      -7.498151     -3.137687      8.751201
  N      -4.566020      3.966382      2.200775
  N      -5.512493      3.991440      1.239214
  H      -6.452684      3.841155      1.624835
  H      -5.474766      4.834130      0.658002
  H      -5.051817      2.109732      0.916450
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148475390703
  N      -2.786356      4.475743      4.724111
  Mo     -3.724596      3.072602      3.466322
  N      -4.308566      1.319587      4.383597
  C      -3.374241      0.547722      5.197139
  C      -2.177211      1.409647      5.564807
  N      -1.673781      2.089661      4.352323
  C      -0.734426      3.202547      4.626763
  C      -1.452436      4.363376      5.297171
  C      -1.041453      1.136783      3.409186
  C      -1.326224      1.603325      1.992743
  N      -2.757718      1.819888      1.832531
  H      -0.864781      5.284865      5.149420
  H      -1.522729      4.196944      6.386170
  H      -0.338680      3.525853      3.654214
  H       0.117863      2.854650      5.237420
  H      -0.922777      0.886230      1.260433
  H      -0.817970      2.560759      1.795861
  H      -1.482625      0.144303      3.563272
  H       0.040488      1.056577      3.613137
  H      -3.858315      0.214750      6.129416
  H      -3.055761     -0.372085      4.671825
  H      -2.485221      2.179571      6.286200
  H      -1.386996      0.798358      6.038511
  C      -9.966174      1.141739      6.973383
  C      -8.809175      1.820282      7.674739
  O      -8.877986      2.995786      8.044222
  N      -7.706326      1.017830      7.854596
  C      -6.457294      1.357247      8.394576
  C      -5.440139      0.386330      8.348616
  C      -4.158913      0.688443      8.798933
  C      -3.880953      1.960612      9.286344
  F      -2.600061      2.242325      9.630684
  C      -4.869786      2.950667      9.357246
  C      -4.548554      4.357005      9.765325
  O      -3.729529      4.618548     10.630499
  C      -5.248650      5.484975      8.970014
  C      -5.172855      5.198780      7.493215
  C      -6.306915      4.751517      6.788431
  C      -6.141338      4.165287      5.543081
  N      -4.930924      4.085740      4.982324
  C      -3.848505      4.665270      5.564445
  C      -3.928563      5.209554      6.857143
  C      -6.164095      2.619542      8.927127
  C      -3.718467     -3.321576      9.189853
  C      -3.635966     -3.006049      7.715386
  O      -4.559605     -2.488933      7.085078
  N      -2.444561     -3.365650      7.123287
  C      -2.106259     -3.256160      5.762197
  C      -0.753524     -3.082334      5.422680
  C      -0.371942     -2.998030      4.089725
  C      -1.340282     -3.072004      3.095215
  F      -0.894973     -2.980648      1.812052
  C      -2.701487     -3.249732      3.386545
  C      -3.823615     -3.400163      2.396143
  O      -4.908717     -3.827159      2.766852
  C      -3.650956     -2.977983      0.931308
  C      -4.014627     -1.515060      0.841394
  C      -5.351239     -1.146718      0.536039
  C      -5.680432      0.181958      0.560763
  N      -4.768802      1.118622      0.914480
  C      -3.478132      0.826018      1.312494
  C      -3.093289     -0.539107      1.172958
  C      -3.057120     -3.347166      4.745053
  C      -5.868252     -5.702613     12.425479
  C      -5.825707     -5.926008     10.930235
  O      -4.981642     -6.640209     10.390941
  N      -6.798302     -5.255745     10.216930
  C      -6.940146     -5.261199      8.813561
  C      -6.719808     -6.424030      8.053421
  C      -6.887633     -6.387737      6.672964
  C      -7.256042     -5.199454      6.052661
  F      -7.432525     -5.226282      4.708316
  C      -7.461509     -4.015057      6.774885
  C      -7.714677     -2.664430      6.198879
  O      -8.055322     -1.747097      6.945868
  C      -7.511951     -2.427298      4.711020
  C      -7.195441     -0.998829      4.357342
  C      -8.116716     -0.155579      3.722622
  C      -7.687271      1.116368      3.341543
  N      -6.451955      1.589411      3.543627
  C      -5.566556      0.795500      4.203666
  C      -5.918877     -0.508886      4.620202
  C      -7.311898     -4.085261      8.170215
  H     -10.153426      1.662872      6.023850
  H      -9.794830      0.077446      6.772540
  H     -10.866038      1.259673      7.592064
  H      -7.771264      0.075328      7.455654
  H      -5.641619     -0.603994      7.934303
  H      -3.358973     -0.051405      8.752398
  H      -4.734699      6.414927      9.245781
  H      -6.297011      5.562967      9.297375
  H      -7.294097      4.760152      7.247216
  H      -6.961269      3.692270      5.002468
  H      -3.038669      5.575545      7.370171
  H      -6.961635      3.352107      8.981396
  H      -2.751398     -3.216010      9.700344
  H      -4.456544     -2.660871      9.657141
  H      -4.054883     -4.362813      9.316932
  H      -1.704410     -3.683047      7.743666
  H       0.002473     -3.015209      6.207692
  H       0.673352     -2.875215      3.806009
  H      -2.630355     -3.151600      0.578818
  H      -4.355287     -3.579989      0.344933
  H      -6.097814     -1.894261      0.277460
  H      -6.670320      0.559321      0.309946
  H      -2.075683     -0.823662      1.428284
  H      -4.105437     -3.508376      4.981870
  H      -4.889373     -5.327262     12.753129
  H      -6.649112     -4.999032     12.741684
  H      -6.034563     -6.667566     12.923137
  H      -7.363724     -4.581426     10.724755
  H      -6.425224     -7.348119      8.545092
  H      -6.746382     -7.281997      6.065786
  H      -8.433142     -2.765465      4.205757
  H      -6.712911     -3.083148      4.338950
  H      -9.131361     -0.487844      3.500812
  H      -8.378404      1.792591      2.827000
  H      -5.197099     -1.151013      5.123175
  H      -7.453304     -3.162728      8.735482
  N      -4.571528      3.967572      2.201635
  N      -5.500876      4.009074      1.224676
  H      -6.451471      3.885407      1.594040
  H      -5.431533      4.845320      0.637103
  H      -5.087009      2.105977      0.932189
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148820455888
  N      -2.776417      4.468045      4.730987
  Mo     -3.717553      3.070945      3.469507
  N      -4.289600      1.313097      4.383130
  C      -3.343297      0.536028      5.178346
  C      -2.147673      1.399569      5.545270
  N      -1.653351      2.089769      4.334788
  C      -0.719558      3.206309      4.612463
  C      -1.440620      4.355263      5.298838
  C      -1.021332      1.146852      3.381496
  C      -1.324117      1.617303      1.970051
  N      -2.758626      1.822877      1.825192
  H      -0.857718      5.281176      5.159898
  H      -1.506369      4.175819      6.386083
  H      -0.333142      3.541194      3.640036
  H       0.139395      2.859136      5.214176
  H      -0.921583      0.907580      1.230052
  H      -0.825779      2.580212      1.774154
  H      -1.451361      0.149198      3.535186
  H       0.063262      1.076304      3.574449
  H      -3.817342      0.188654      6.110459
  H      -3.023202     -0.374711      4.638337
  H      -2.455471      2.163096      6.273497
  H      -1.352615      0.788324      6.010865
  C      -9.968911      1.160193      6.949266
  C      -8.816993      1.830579      7.666708
  O      -8.873878      3.012090      8.018470
  N      -7.729084      1.014693      7.875276
  C      -6.482417      1.345578      8.425827
  C      -5.479182      0.359488      8.411209
  C      -4.198788      0.652146      8.870303
  C      -3.908367      1.928643      9.338485
  F      -2.627684      2.198028      9.693291
  C      -4.884496      2.932750      9.382418
  C      -4.551608      4.338797      9.782510
  O      -3.747363      4.597029     10.662410
  C      -5.238220      5.469786      8.980526
  C      -5.161158      5.183163      7.504064
  C      -6.296238      4.743833      6.796264
  C      -6.131750      4.161102      5.548893
  N      -4.921150      4.079915      4.988292
  C      -3.837512      4.654133      5.573570
  C      -3.915785      5.189065      6.869959
  C      -6.177646      2.612833      8.940187
  C      -3.754941     -3.362345      9.110357
  C      -3.664719     -3.037197      7.639112
  O      -4.598901     -2.553342      6.997654
  N      -2.456831     -3.359895      7.059094
  C      -2.109603     -3.232245      5.701802
  C      -0.760978     -3.011572      5.374425
  C      -0.371186     -2.910645      4.044802
  C      -1.328424     -3.012672      3.042268
  F      -0.875907     -2.901923      1.763146
  C      -2.685898     -3.234934      3.321949
  C      -3.796698     -3.411928      2.323584
  O      -4.879454     -3.848309      2.690599
  C      -3.630407     -2.967573      0.864945
  C      -4.005318     -1.506229      0.801374
  C      -5.347661     -1.142416      0.515694
  C      -5.685461      0.183363      0.566766
  N      -4.775950      1.120102      0.925401
  C      -3.478613      0.830490      1.303564
  C      -3.086962     -0.530023      1.140048
  C      -3.048768     -3.350065      4.676829
  C      -5.939898     -5.666423     12.500670
  C      -5.865287     -5.878281     11.005661
  O      -4.995257     -6.571593     10.479602
  N      -6.842194     -5.232194     10.277107
  C      -6.958516     -5.245087      8.870617
  C      -6.722141     -6.412534      8.122673
  C      -6.867590     -6.386611      6.739590
  C      -7.229419     -5.203785      6.104944
  F      -7.388631     -5.242677      4.759028
  C      -7.447880     -4.014130      6.814814
  C      -7.692701     -2.668165      6.224363
  O      -8.045572     -1.745202      6.959281
  C      -7.476918     -2.445857      4.735708
  C      -7.165574     -1.019554      4.369494
  C      -8.093110     -0.181271      3.737580
  C      -7.671512      1.092431      3.354359
  N      -6.438203      1.572330      3.552094
  C      -5.545456      0.782278      4.206283
  C      -5.888525     -0.525107      4.621719
  C      -7.320857     -4.074298      8.213130
  H     -10.110112      1.658210      5.978853
  H      -9.814228      0.088067      6.779630
  H     -10.884685      1.316647      7.534545
  H      -7.806900      0.063234      7.499837
  H      -5.689358     -0.636163      8.014688
  H      -3.408735     -0.099438      8.847249
  H      -4.718982      6.396743      9.256626
  H      -6.287053      5.555550      9.304973
  H      -7.284190      4.755211      7.253335
  H      -6.952979      3.693388      5.005839
  H      -3.024633      5.548786      7.385238
  H      -6.965729      3.357053      8.973993
  H      -2.799481     -3.223119      9.634486
  H      -4.524665     -2.733500      9.570427
  H      -4.051135     -4.417056      9.227715
  H      -1.714552     -3.660082      7.685387
  H      -0.014408     -2.922515      6.166223
  H       0.671858     -2.753150      3.770064
  H      -2.609595     -3.126844      0.507052
  H      -4.331761     -3.565893      0.271306
  H      -6.091898     -1.890969      0.253444
  H      -6.680600      0.558200      0.333361
  H      -2.064919     -0.812601      1.379581
  H      -4.093103     -3.546442      4.904394
  H      -4.984473     -5.247568     12.844664
  H      -6.759541     -5.008033     12.815161
  H      -6.060611     -6.644690     12.985956
  H      -7.432320     -4.570961     10.773846
  H      -6.434524     -7.332795      8.625713
  H      -6.715321     -7.284863      6.141049
  H      -8.390498     -2.795942      4.224903
  H      -6.669720     -3.100605      4.379138
  H      -9.108587     -0.516445      3.524320
  H      -8.368041      1.765309      2.842707
  H      -5.160232     -1.164862      5.118532
  H      -7.473418     -3.148248      8.769669
  N      -4.573170      3.964940      2.210164
  N      -5.520043      3.994950      1.248710
  H      -6.461215      3.850242      1.633827
  H      -5.476885      4.837577      0.667897
  H      -5.073664      2.111207      0.922287
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148236237734
  N      -2.767824      4.449284      4.741348
  Mo     -3.702615      3.061648      3.464373
  N      -4.295750      1.301883      4.362839
  C      -3.366093      0.519007      5.171344
  C      -2.169277      1.375056      5.554034
  N      -1.656704      2.065144      4.350852
  C      -0.717931      3.174422      4.641482
  C      -1.438362      4.327528      5.322223
  C      -1.021441      1.119909      3.401604
  C      -1.304566      1.596111      1.987563
  N      -2.735670      1.814418      1.827383
  H      -0.848313      5.249929      5.190263
  H      -1.516063      4.147251      6.408499
  H      -0.318225      3.508571      3.674210
  H       0.131764      2.819574      5.251852
  H      -0.900223      0.884274      1.250578
  H      -0.796006      2.555056      1.798669
  H      -1.461587      0.125566      3.547447
  H       0.060240      1.039466      3.606803
  H      -3.855466      0.174769      6.096801
  H      -3.045970     -0.394562      4.636540
  H      -2.480343      2.139124      6.280261
  H      -1.383509      0.757753      6.027350
  C     -10.075989      1.108470      7.202219
  C      -8.886417      1.776485      7.858718
  O      -8.932838      2.948758      8.240577
  N      -7.772114      0.977489      7.968241
  C      -6.500769      1.323091      8.446994
  C      -5.477461      0.361131      8.357075
  C      -4.182592      0.672183      8.761671
  C      -3.897887      1.944248      9.244674
  F      -2.608633      2.235030      9.548150
  C      -4.891409      2.925226      9.353334
  C      -4.570293      4.327220      9.768821
  O      -3.742323      4.585219     10.626435
  C      -5.263431      5.453969      8.970446
  C      -5.174812      5.167196      7.494750
  C      -6.304656      4.731038      6.776399
  C      -6.131301      4.152464      5.527979
  N      -4.916430      4.068984      4.977483
  C      -3.835996      4.637409      5.574302
  C      -3.924169      5.170714      6.871158
  C      -6.197577      2.585825      8.970387
  C      -3.630075     -3.368664      9.130676
  C      -3.570309     -3.044476      7.657217
  O      -4.512484     -2.547068      7.038540
  N      -2.370623     -3.357342      7.055103
  C      -2.044837     -3.221013      5.693173
  C      -0.701260     -2.998043      5.346937
  C      -0.330759     -2.893769      4.012166
  C      -1.301720     -2.996839      3.022880
  F      -0.866544     -2.884536      1.737861
  C      -2.654622     -3.222529      3.321187
  C      -3.778470     -3.406865      2.338341
  O      -4.861750     -3.822543      2.726973
  C      -3.630918     -2.972375      0.874313
  C      -3.996756     -1.508892      0.803789
  C      -5.337120     -1.140173      0.516789
  C      -5.669610      0.186862      0.565038
  N      -4.756822      1.121554      0.921234
  C      -3.458933      0.827654      1.297975
  C      -3.073789     -0.535339      1.138060
  C      -2.998419     -3.338041      4.681115
  C      -6.007769     -5.583659     12.489859
  C      -5.913325     -5.805215     10.997053
  O      -5.036030     -6.500330     10.486214
  N      -6.888359     -5.173461     10.253243
  C      -6.991946     -5.199435      8.846150
  C      -6.737154     -6.370772      8.110740
  C      -6.871934     -6.358865      6.726404
  C      -7.242807     -5.186100      6.078393
  F      -7.392594     -5.238667      4.731736
  C      -7.481602     -3.992984      6.775585
  C      -7.745239     -2.656728      6.169686
  O      -8.090926     -1.724450      6.895980
  C      -7.504217     -2.442939      4.683547
  C      -7.179990     -1.020081      4.313205
  C      -8.094817     -0.181309      3.663755
  C      -7.663902      1.090721      3.284275
  N      -6.431910      1.567484      3.498929
  C      -5.550973      0.775677      4.167320
  C      -5.904490     -0.529645      4.580828
  C      -7.361177     -4.038249      8.175157
  H     -10.295059      1.634534      6.262167
  H      -9.919106      0.044881      6.987952
  H     -10.949842      1.230356      7.856019
  H      -7.855558      0.036176      7.573651
  H      -5.686631     -0.630783      7.951173
  H      -3.378291     -0.060461      8.685290
  H      -4.750995      6.383333      9.251353
  H      -6.314242      5.531658      9.290363
  H      -7.297004      4.746252      7.224053
  H      -6.949488      3.689643      4.976099
  H      -3.036606      5.527127      7.394863
  H      -6.999700      3.310790      9.062472
  H      -2.664414     -3.226989      9.635298
  H      -4.391203     -2.741048      9.606084
  H      -3.922333     -4.423573      9.254327
  H      -1.616861     -3.657181      7.667729
  H       0.056685     -2.910258      6.128033
  H       0.708058     -2.734297      3.723005
  H      -2.616452     -3.142368      0.503279
  H      -4.344982     -3.569157      0.294555
  H      -6.084310     -1.886256      0.255764
  H      -6.662562      0.565264      0.328899
  H      -2.053890     -0.821795      1.381095
  H      -4.038249     -3.539218      4.922962
  H      -5.058863     -5.157475     12.842845
  H      -6.834075     -4.925512     12.787497
  H      -6.131917     -6.557866     12.982000
  H      -7.489542     -4.513933     10.738925
  H      -6.442680     -7.283082      8.624333
  H      -6.704774     -7.260712      6.137283
  H      -8.412881     -2.790363      4.162369
  H      -6.696046     -3.104192      4.341594
  H      -9.109331     -0.513210      3.439929
  H      -8.351084      1.764509      2.761239
  H      -5.185169     -1.171288      5.088031
  H      -7.529703     -3.109404      8.722156
  N      -4.535346      3.967828      2.198426
  N      -5.461318      4.009822      1.218632
  H      -6.411004      3.867804      1.583857
  H      -5.401897      4.854886      0.642593
  H      -5.001644      2.126990      0.904366
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148867129306
  N      -2.775372      4.463786      4.735191
  Mo     -3.714451      3.070517      3.467903
  N      -4.295872      1.312897      4.376159
  C      -3.356239      0.532504      5.175832
  C      -2.159594      1.392433      5.548977
  N      -1.657594      2.082527      4.341505
  C      -0.721685      3.196128      4.624366
  C      -1.442287      4.346865      5.308542
  C      -1.024393      1.138418      3.390200
  C      -1.319507      1.610628      1.977662
  N      -2.752671      1.820965      1.826909
  H      -0.856204      5.271222      5.172652
  H      -1.513057      4.166933      6.395372
  H      -0.329983      3.530706      3.653960
  H       0.133591      2.845807      5.229510
  H      -0.916262      0.899739      1.239176
  H      -0.817143      2.571929      1.784122
  H      -1.458366      0.142060      3.541244
  H       0.059104      1.064131      3.587921
  H      -3.836235      0.186405      6.105390
  H      -3.036739     -0.379215      4.637338
  H      -2.468373      2.156266      6.276415
  H      -1.368506      0.778419      6.017691
  C     -10.011118      1.150797      7.027429
  C      -8.845441      1.819317      7.724493
  O      -8.895753      2.999573      8.081070
  N      -7.750799      1.006106      7.905663
  C      -6.495996      1.340404      8.434358
  C      -5.487877      0.359431      8.401428
  C      -4.202827      0.656833      8.844615
  C      -3.912584      1.933093      9.313377
  F      -2.628827      2.207853      9.652932
  C      -4.892904      2.931935      9.373070
  C      -4.562488      4.336609      9.776719
  O      -3.756189      4.594645     10.654804
  C      -5.251614      5.465949      8.976191
  C      -5.169383      5.179852      7.500063
  C      -6.302385      4.742053      6.787896
  C      -6.134381      4.161720      5.539728
  N      -4.921937      4.079672      4.983377
  C      -3.839538      4.651392      5.573525
  C      -3.921792      5.185037      6.870345
  C      -6.190247      2.607367      8.947871
  C      -3.697319     -3.352729      9.138773
  C      -3.616297     -3.030866      7.666115
  O      -4.544191     -2.520468      7.036338
  N      -2.420108     -3.375181      7.074077
  C      -2.082152     -3.250997      5.713933
  C      -0.732462     -3.054419      5.375917
  C      -0.351538     -2.959783      4.043264
  C      -1.318166     -3.045101      3.048178
  F      -0.873003     -2.945168      1.765545
  C      -2.677198     -3.243186      3.338310
  C      -3.798526     -3.404977      2.348646
  O      -4.882668     -3.830862      2.723764
  C      -3.636403     -2.970716      0.886175
  C      -4.005837     -1.508126      0.813119
  C      -5.347221     -1.142632      0.525666
  C      -5.682221      0.184055      0.570553
  N      -4.770969      1.120739      0.924961
  C      -3.473735      0.829967      1.303831
  C      -3.084986     -0.532082      1.145628
  C      -3.031327     -3.351659      4.696117
  C      -5.925126     -5.633570     12.470858
  C      -5.852595     -5.844612     10.975611
  O      -4.977583     -6.529704     10.447083
  N      -6.839219     -5.210174     10.249979
  C      -6.960341     -5.226612      8.843936
  C      -6.717711     -6.393866      8.097903
  C      -6.867184     -6.371953      6.715220
  C      -7.239347     -5.193087      6.079145
  F      -7.401751     -5.235782      4.733715
  C      -7.464889     -4.003596      6.787023
  C      -7.719694     -2.660451      6.193765
  O      -8.072460     -1.736450      6.927419
  C      -7.495209     -2.437999      4.706502
  C      -7.177653     -1.012433      4.342243
  C      -8.099396     -0.170918      3.706200
  C      -7.673104      1.103215      3.329465
  N      -6.439761      1.579822      3.535208
  C      -5.552113      0.785617      4.191391
  C      -5.900576     -0.521880      4.601879
  C      -7.332873     -4.059772      8.185086
  H     -10.175129      1.655953      6.064550
  H      -9.857736      0.080417      6.846232
  H     -10.914235      1.300284      7.633861
  H      -7.832451      0.056338      7.528474
  H      -5.698802     -0.636185      8.005367
  H      -3.409249     -0.090480      8.808703
  H      -4.735822      6.394018      9.255085
  H      -6.301576      5.547575      9.298087
  H      -7.292186      4.754852      7.241158
  H      -6.954331      3.695885      4.993014
  H      -3.032036      5.542772      7.389400
  H      -6.981756      3.347630      8.995864
  H      -2.733244     -3.234230      9.652202
  H      -4.447721     -2.706707      9.606741
  H      -4.015586     -4.400519      9.260525
  H      -1.677994     -3.690475      7.693089
  H       0.021911     -2.979348      6.161762
  H       0.692009     -2.821274      3.760350
  H      -2.618049     -3.137968      0.524623
  H      -4.343465     -3.569375      0.299778
  H      -6.093243     -1.890891      0.267645
  H      -6.676691      0.559751      0.335837
  H      -2.063905     -0.815720      1.387132
  H      -4.076767     -3.530626      4.931701
  H      -4.973553     -5.203721     12.811966
  H      -6.751463     -4.984729     12.787773
  H      -6.033122     -6.613090     12.956569
  H      -7.434588     -4.554564     10.747936
  H      -6.421341     -7.310801      8.602038
  H      -6.709680     -7.270253      6.118094
  H      -8.407162     -2.785435      4.190971
  H      -6.687931     -3.094702      4.353917
  H      -9.114628     -0.503034      3.487088
  H      -8.365187      1.778798      2.815317
  H      -5.176217     -1.165036      5.099842
  H      -7.490080     -3.133644      8.740117
  N      -4.561397      3.968345      2.205542
  N      -5.501566      4.001629      1.238111
  H      -6.445841      3.861284      1.617339
  H      -5.451139      4.843261      0.656376
  H      -5.054549      2.114028      0.922408
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148629288306
  N      -2.781169      4.478662      4.714355
  Mo     -3.719237      3.070774      3.462117
  N      -4.288261      1.316349      4.385605
  C      -3.343215      0.548807      5.191318
  C      -2.149011      1.417401      5.551369
  N      -1.656011      2.099414      4.335677
  C      -0.722549      3.218365      4.605023
  C      -1.444324      4.373084      5.281320
  C      -1.023013      1.150076      3.389406
  C      -1.320577      1.613423      1.974657
  N      -2.754518      1.819426      1.823585
  H      -0.862913      5.298409      5.132731
  H      -1.508429      4.204013      6.370288
  H      -0.335302      3.545336      3.630269
  H       0.135929      2.875915      5.210081
  H      -0.916092      0.899517      1.239812
  H      -0.820776      2.574776      1.775083
  H      -1.455292      0.154229      3.547235
  H       0.060880      1.078648      3.586076
  H      -3.818734      0.211649      6.126406
  H      -3.021873     -0.367778      4.662092
  H      -2.457731      2.185975      6.273880
  H      -1.352759      0.811116      6.021350
  C      -9.939589      1.089973      7.016197
  C      -8.788103      1.782935      7.712696
  O      -8.865674      2.960878      8.072585
  N      -7.678259      0.991043      7.895727
  C      -6.429728      1.345688      8.427030
  C      -5.405761      0.381827      8.387022
  C      -4.124937      0.698090      8.828319
  C      -3.853836      1.977094      9.301241
  F      -2.573250      2.271176      9.636176
  C      -4.849752      2.960367      9.367417
  C      -4.538928      4.371028      9.768654
  O      -3.720859      4.641070     10.632178
  C      -5.238196      5.492580      8.963669
  C      -5.163557      5.198770      7.488278
  C      -6.298096      4.749927      6.785473
  C      -6.133470      4.161038      5.541095
  N      -4.923683      4.082592      4.978430
  C      -3.841442      4.665154      5.557866
  C      -3.919663      5.207755      6.851213
  C      -6.143346      2.615447      8.945641
  C      -3.784790     -3.373653      9.108474
  C      -3.699090     -3.049997      7.636612
  O      -4.643867     -2.592360      6.991381
  N      -2.481109     -3.342938      7.061780
  C      -2.129705     -3.210503      5.706101
  C      -0.782845     -2.968424      5.386106
  C      -0.386986     -2.862559      4.058745
  C      -1.336517     -2.981108      3.050734
  F      -0.879028     -2.861827      1.774129
  C      -2.691578     -3.225160      3.322751
  C      -3.792386     -3.419269      2.316880
  O      -4.876055     -3.857712      2.678599
  C      -3.619698     -2.972734      0.859754
  C      -3.995260     -1.511564      0.795434
  C      -5.334921     -1.147440      0.498247
  C      -5.672758      0.178524      0.545946
  N      -4.765590      1.115030      0.910889
  C      -3.472061      0.825371      1.301004
  C      -3.079649     -0.535482      1.142210
  C      -3.060928     -3.344344      4.675722
  C      -6.007709     -5.716836     12.508577
  C      -5.919034     -5.923996     11.013543
  O      -5.052846     -6.626671     10.493583
  N      -6.878846     -5.261066     10.277409
  C      -6.981927     -5.264996      8.870016
  C      -6.745808     -6.429158      8.116966
  C      -6.881224     -6.394568      6.732992
  C      -7.233551     -5.206583      6.102758
  F      -7.385804     -5.236928      4.755789
  C      -7.450453     -4.019847      6.817933
  C      -7.689768     -2.670196      6.233302
  O      -8.046922     -1.751090      6.970841
  C      -7.476627     -2.443243      4.745143
  C      -7.164345     -1.016477      4.380955
  C      -8.091379     -0.179973      3.745859
  C      -7.669872      1.092729      3.359480
  N      -6.436565      1.572690      3.555853
  C      -5.543979      0.784538      4.212759
  C      -5.887813     -0.520835      4.634541
  C      -7.332821     -4.088285      8.216611
  H     -10.128062      1.602996      6.062224
  H      -9.757896      0.026357      6.821130
  H     -10.841197      1.205014      7.632604
  H      -7.740054      0.041613      7.512819
  H      -5.600745     -0.614783      7.985309
  H      -3.319853     -0.036298      8.785971
  H      -4.724030      6.424383      9.232766
  H      -6.286255      5.572730      9.291748
  H      -7.285194      4.759749      7.244272
  H      -6.953668      3.686633      5.002187
  H      -3.029327      5.575090      7.362516
  H      -6.946219      3.342355      8.997555
  H      -2.833969     -3.210761      9.634181
  H      -4.569592     -2.761308      9.565417
  H      -4.056680     -4.434560      9.228175
  H      -1.734717     -3.623851      7.692109
  H      -0.042274     -2.866512      6.181986
  H       0.654861     -2.687794      3.789993
  H      -2.596503     -3.130052      0.507540
  H      -4.316613     -3.571546      0.261412
  H      -6.077089     -1.895771      0.229578
  H      -6.665692      0.553609      0.303858
  H      -2.059267     -0.817856      1.389445
  H      -4.103500     -3.556542      4.897487
  H      -5.044247     -5.330736     12.867893
  H      -6.809356     -5.031842     12.812784
  H      -6.169542     -6.691563     12.988873
  H      -7.464703     -4.594047     10.771515
  H      -6.466539     -7.353770      8.616712
  H      -6.729624     -7.290329      6.130556
  H      -8.393118     -2.788959      4.236463
  H      -6.672666     -3.099034      4.383363
  H      -9.106064     -0.516527      3.531003
  H      -8.366143      1.763902      2.845232
  H      -5.159752     -1.158731      5.134153
  H      -7.485997     -3.164977      8.777474
  N      -4.578011      3.957756      2.199984
  N      -5.519679      3.988256      1.233839
  H      -6.462861      3.840577      1.612950
  H      -5.474973      4.832102      0.654888
  H      -5.070288      2.105268      0.911100
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148891309246
  N      -2.775546      4.465066      4.731881
  Mo     -3.714965      3.069093      3.467524
  N      -4.293250      1.311459      4.378313
  C      -3.351604      0.532629      5.176951
  C      -2.155607      1.394243      5.548142
  N      -1.656321      2.084278      4.339529
  C      -0.720866      3.198863      4.620178
  C      -1.441477      4.350193      5.303417
  C      -1.023030      1.140216      3.388198
  C      -1.319311      1.611615      1.975673
  N      -2.752824      1.820347      1.825647
  H      -0.856371      5.274801      5.165085
  H      -1.510505      4.172064      6.390655
  H      -0.330231      3.532396      3.648988
  H       0.135168      2.849731      5.224925
  H      -0.915700      0.900866      1.237271
  H      -0.818053      2.573327      1.781363
  H      -1.456155      0.143726      3.539865
  H       0.060634      1.066757      3.585368
  H      -3.830018      0.186570      6.107266
  H      -3.031795     -0.378984      4.638400
  H      -2.464269      2.157911      6.275859
  H      -1.362982      0.781429      6.015802
  C      -9.991730      1.159546      6.980755
  C      -8.830256      1.826608      7.686193
  O      -8.882366      3.006818      8.042851
  N      -7.738830      1.011303      7.877662
  C      -6.488265      1.343023      8.418359
  C      -5.480357      0.361613      8.390451
  C      -4.198542      0.657205      8.844223
  C      -3.910796      1.932488      9.317330
  F      -2.629470      2.205784      9.667176
  C      -4.890875      2.931894      9.371668
  C      -4.562213      4.336297      9.778061
  O      -3.755078      4.593499     10.655644
  C      -5.248304      5.466775      8.975948
  C      -5.166516      5.179775      7.499819
  C      -6.300035      4.741134      6.788976
  C      -6.132907      4.159570      5.541383
  N      -4.921044      4.078311      4.983745
  C      -3.838477      4.651567      5.572005
  C      -3.919587      5.185814      6.868740
  C      -6.185551      2.608440      8.937514
  C      -3.715957     -3.360651      9.132419
  C      -3.638264     -3.040031      7.659357
  O      -4.574579     -2.548694      7.026865
  N      -2.434964     -3.364188      7.070394
  C      -2.094707     -3.235858      5.711252
  C      -0.746754     -3.019383      5.378237
  C      -0.362134     -2.918961      4.047128
  C      -1.323629     -3.018124      3.048422
  F      -0.875679     -2.909354      1.767482
  C      -2.680550     -3.236434      3.333345
  C      -3.794901     -3.411578      2.338353
  O      -4.877609     -3.845151      2.708716
  C      -3.630380     -2.971783      0.877876
  C      -4.002301     -1.509655      0.808444
  C      -5.343414     -1.144827      0.518907
  C      -5.679486      0.181599      0.564878
  N      -4.769394      1.118378      0.921822
  C      -3.472752      0.828375      1.302718
  C      -3.082878     -0.533356      1.144344
  C      -3.038527     -3.350501      4.689835
  C      -5.922900     -5.666335     12.483104
  C      -5.855116     -5.875060     10.987287
  O      -4.987856     -6.567439     10.455420
  N      -6.835732     -5.227832     10.264841
  C      -6.959961     -5.238875      8.859066
  C      -6.727924     -6.405426      8.108584
  C      -6.881797     -6.378148      6.726441
  C      -7.247916     -5.194792      6.095285
  F      -7.415836     -5.232106      4.750364
  C      -7.462118     -4.005869      6.807614
  C      -7.711391     -2.659468      6.219559
  O      -8.052727     -1.735164      6.958137
  C      -7.496561     -2.435085      4.731202
  C      -7.178470     -1.009903      4.365384
  C      -8.103054     -0.167608      3.734478
  C      -7.676492      1.104340      3.350691
  N      -6.440934      1.579005      3.547202
  C      -5.550791      0.785034      4.200382
  C      -5.898989     -0.520878      4.616531
  C      -7.325859     -4.067221      8.204982
  H     -10.154030      1.669946      6.020526
  H      -9.835660      0.090388      6.794871
  H     -10.897382      1.303421      7.584921
  H      -7.818374      0.062213      7.498046
  H      -5.688479     -0.632783      7.989727
  H      -3.405269     -0.090637      8.812733
  H      -4.730807      6.393936      9.254626
  H      -6.298222      5.550831      9.297223
  H      -7.289301      4.753296      7.243300
  H      -6.953016      3.692627      4.995924
  H      -3.029648      5.545065      7.386429
  H      -6.976759      3.349042      8.980952
  H      -2.754083     -3.228055      9.646479
  H      -4.475483     -2.724133      9.598796
  H      -4.019847     -4.412528      9.255767
  H      -1.689183     -3.665710      7.691859
  H       0.003435     -2.932980      6.166917
  H       0.680259     -2.764506      3.768251
  H      -2.610463     -3.135029      0.518871
  H      -4.334030     -3.570471      0.287394
  H      -6.088204     -1.893215      0.257703
  H      -6.673401      0.557053      0.327563
  H      -2.061775     -0.816430      1.386879
  H      -4.082305     -3.544664      4.921502
  H      -4.962109     -5.258598     12.825358
  H      -6.734581     -4.999629     12.800895
  H      -6.053590     -6.644055     12.966872
  H      -7.422734     -4.566866     10.765676
  H      -6.436666     -7.326080      8.608889
  H      -6.732931     -7.275788      6.126117
  H      -8.413478     -2.779003      4.222162
  H      -6.694081     -3.093809      4.371498
  H      -9.120411     -0.498290      3.522831
  H      -8.370840      1.780148      2.839905
  H      -5.172976     -1.163308      5.113156
  H      -7.475155     -3.141838      8.763444
  N      -4.565514      3.964841      2.206219
  N      -5.505366      3.999641      1.238435
  H      -6.449840      3.858263      1.616870
  H      -5.454820      4.842537      0.658524
  H      -5.059642      2.111428      0.917849
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148748913764
  N      -2.774131      4.478773      4.728307
  Mo     -3.718257      3.084941      3.465899
  N      -4.292852      1.328593      4.379301
  C      -3.344800      0.546354      5.167515
  C      -2.148286      1.407833      5.536730
  N      -1.652520      2.099649      4.327504
  C      -0.718935      3.215863      4.607153
  C      -1.439601      4.362248      5.297759
  C      -1.021191      1.158039      3.372496
  C      -1.330778      1.625998      1.961529
  N      -2.766125      1.828676      1.822470
  H      -0.855628      5.288238      5.163689
  H      -1.506822      4.178093      6.384129
  H      -0.334096      3.553728      3.635107
  H       0.141036      2.867677      5.206885
  H      -0.929735      0.916066      1.220875
  H      -0.835030      2.589737      1.762821
  H      -1.447451      0.159092      3.528378
  H       0.064326      1.090909      3.561424
  H      -3.817695      0.192460      6.097817
  H      -3.024826     -0.360213      4.620712
  H      -2.455975      2.170293      6.266096
  H      -1.354242      0.794843      6.001819
  C      -9.976133      1.106850      7.041642
  C      -8.817397      1.788947      7.737081
  O      -8.883052      2.966588      8.099865
  N      -7.710910      0.989853      7.908936
  C      -6.456786      1.338910      8.429792
  C      -5.437858      0.369458      8.390214
  C      -4.153987      0.680499      8.827582
  C      -3.875648      1.958784      9.298103
  F      -2.593719      2.246618      9.633881
  C      -4.866479      2.946884      9.363347
  C      -4.550067      4.353227      9.773134
  O      -3.749912      4.613984     10.656046
  C      -5.242396      5.481306      8.973529
  C      -5.162714      5.199043      7.496615
  C      -6.297935      4.767454      6.784359
  C      -6.133094      4.187106      5.535716
  N      -4.921102      4.100150      4.978940
  C      -3.836654      4.668979      5.568266
  C      -3.915653      5.200524      6.865915
  C      -6.162123      2.608797      8.943145
  C      -3.731775     -3.371746      9.142718
  C      -3.642490     -3.040619      7.672906
  O      -4.567266     -2.527465      7.040658
  N      -2.445841     -3.388268      7.083513
  C      -2.103159     -3.257634      5.725045
  C      -0.753209     -3.054392      5.392747
  C      -0.367560     -2.954450      4.061741
  C      -1.330135     -3.040624      3.062984
  F      -0.880097     -2.938172      1.782217
  C      -2.689830     -3.243824      3.347434
  C      -3.807450     -3.406038      2.353529
  O      -4.889798     -3.841572      2.722919
  C      -3.643242     -2.967108      0.892595
  C      -4.017649     -1.505410      0.823316
  C      -5.362639     -1.144506      0.546744
  C      -5.701360      0.181161      0.593815
  N      -4.790145      1.120852      0.940093
  C      -3.488339      0.834820      1.307525
  C      -3.096958     -0.526382      1.147452
  C      -3.048348     -3.358597      4.703513
  C      -5.998749     -5.654300     12.482737
  C      -5.895205     -5.843839     10.986902
  O      -4.992341     -6.499017     10.466645
  N      -6.886919     -5.230903     10.250596
  C      -6.981750     -5.242050      8.841885
  C      -6.715913     -6.405129      8.097486
  C      -6.839701     -6.380437      6.712432
  C      -7.208845     -5.202423      6.072888
  F      -7.346619     -5.243198      4.724809
  C      -7.455221     -4.016236      6.779475
  C      -7.703146     -2.672492      6.184931
  O      -8.079701     -1.753357      6.913233
  C      -7.459843     -2.448747      4.700804
  C      -7.155103     -1.020095      4.338012
  C      -8.082710     -0.186375      3.700440
  C      -7.666879      1.091824      3.325974
  N      -6.438469      1.579596      3.535372
  C      -5.545644      0.793010      4.193365
  C      -5.882987     -0.518451      4.600353
  C      -7.349764     -4.075892      8.179792
  H     -10.139379      1.605372      6.074687
  H      -9.810915      0.037663      6.864114
  H     -10.882368      1.251703      7.644130
  H      -7.785905      0.036832      7.537350
  H      -5.639352     -0.628493      7.995176
  H      -3.352545     -0.058189      8.787799
  H      -4.728488      6.410208      9.253186
  H      -6.292011      5.560097      9.297638
  H      -7.287436      4.782961      7.237985
  H      -6.954925      3.723870      4.989828
  H      -3.023933      5.553567      7.384810
  H      -6.961766      3.339653      8.998256
  H      -2.770133     -3.259008      9.661998
  H      -4.483766     -2.727880      9.611008
  H      -4.051688     -4.420201      9.255900
  H      -1.707148     -3.709602      7.703462
  H      -0.002265     -2.978783      6.181809
  H       0.676594     -2.811973      3.783048
  H      -2.624028     -3.130057      0.531783
  H      -4.347700     -3.566256      0.303596
  H      -6.108262     -1.895431      0.295445
  H      -6.698713      0.553773      0.366417
  H      -2.072904     -0.807031      1.379498
  H      -4.093776     -3.543759      4.934588
  H      -5.071610     -5.188303     12.843246
  H      -6.858139     -5.049624     12.798493
  H      -6.066539     -6.645495     12.952220
  H      -7.508170     -4.594942     10.742350
  H      -6.422337     -7.321464      8.604516
  H      -6.664377     -7.275642      6.115639
  H      -8.358982     -2.809464      4.172079
  H      -6.638596     -3.095413      4.361959
  H      -9.094954     -0.526571      3.479817
  H      -8.363400      1.761429      2.809990
  H      -5.153454     -1.156036      5.097757
  H      -7.522683     -3.152405      8.734523
  N      -4.571922      3.976344      2.203769
  N      -5.525068      3.996707      1.248375
  H      -6.463375      3.856374      1.641963
  H      -5.485598      4.833527      0.658971
  H      -5.072279      2.111897      0.940821
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148902039961
  N      -2.774070      4.466025      4.731626
  Mo     -3.715519      3.070676      3.468196
  N      -4.294977      1.314404      4.380217
  C      -3.352787      0.534084      5.176960
  C      -2.155800      1.394617      5.547568
  N      -1.656343      2.084402      4.338766
  C      -0.720455      3.198632      4.619183
  C      -1.440284      4.349768      5.303358
  C      -1.023826      1.140361      3.386821
  C      -1.322673      1.610741      1.974399
  N      -2.756520      1.818611      1.826743
  H      -0.854522      5.274103      5.165915
  H      -1.509565      4.170755      6.390442
  H      -0.330524      3.532450      3.647790
  H       0.135989      2.849159      5.223158
  H      -0.919948      0.899647      1.235809
  H      -0.822208      2.572610      1.778748
  H      -1.455919      0.143542      3.539572
  H       0.060192      1.067820      3.582319
  H      -3.830398      0.187009      6.107399
  H      -3.033827     -0.376892      4.636851
  H      -2.463630      2.158521      6.275381
  H      -1.363565      0.781114      6.015001
  C      -9.985644      1.139614      7.002971
  C      -8.824948      1.813840      7.702860
  O      -8.881857      2.994453      8.057491
  N      -7.728363      1.004685      7.890335
  C      -6.477156      1.343161      8.425286
  C      -5.465738      0.365490      8.395933
  C      -4.183603      0.666583      8.844979
  C      -3.899267      1.943361      9.316062
  F      -2.617991      2.221784      9.662002
  C      -4.882841      2.939271      9.371846
  C      -4.558205      4.344870      9.777365
  O      -3.753767      4.604541     10.656706
  C      -5.246068      5.473539      8.974323
  C      -5.164743      5.185868      7.498397
  C      -6.298739      4.748574      6.787511
  C      -6.132251      4.166444      5.540060
  N      -4.920310      4.082957      4.982829
  C      -3.837057      4.654921      5.571143
  C      -3.917623      5.189438      6.867727
  C      -6.177413      2.610775      8.941001
  C      -3.727075     -3.352923      9.133271
  C      -3.643247     -3.032848      7.660459
  O      -4.575726     -2.538864      7.024335
  N      -2.439875     -3.362751      7.074920
  C      -2.097141     -3.236731      5.716290
  C      -0.748643     -3.022383      5.384219
  C      -0.362868     -2.924292      4.053213
  C      -1.323778     -3.023447      3.053889
  F      -0.874484     -2.917756      1.773150
  C      -2.681307     -3.239253      3.338122
  C      -3.795790     -3.414687      2.343364
  O      -4.878608     -3.847183      2.714683
  C      -3.632643     -2.974539      0.882878
  C      -4.005989     -1.512738      0.814456
  C      -5.348766     -1.149628      0.530472
  C      -5.686242      0.176382      0.577518
  N      -4.775731      1.114379      0.930264
  C      -3.477253      0.825938      1.306465
  C      -3.086465     -0.535416      1.146938
  C      -3.040227     -3.351248      4.694387
  C      -5.932725     -5.660091     12.473963
  C      -5.858788     -5.863948     10.977843
  O      -4.980933     -6.543323     10.446424
  N      -6.846154     -5.228427     10.254434
  C      -6.965475     -5.239240      8.848005
  C      -6.725480     -6.404828      8.098647
  C      -6.873995     -6.378412      6.715938
  C      -7.242695     -5.196595      6.083317
  F      -7.405087     -5.234814      4.737781
  C      -7.464707     -4.008484      6.794612
  C      -7.714881     -2.662821      6.205268
  O      -8.065213     -1.740086      6.941681
  C      -7.491857     -2.437909      4.718282
  C      -7.176006     -1.011817      4.354754
  C      -8.099892     -0.170617      3.721411
  C      -7.674969      1.103374      3.342696
  N      -6.441161      1.580313      3.544628
  C      -5.551618      0.786818      4.199107
  C      -5.898475     -0.520707      4.611058
  C      -7.333677     -4.069178      8.192578
  H     -10.154508      1.648858      6.043171
  H      -9.823928      0.071386      6.816336
  H     -10.889609      1.278610      7.610726
  H      -7.805514      0.053738      7.514618
  H      -5.671526     -0.630603      7.998323
  H      -3.387733     -0.078442      8.812318
  H      -4.729321      6.401433      9.252005
  H      -6.295875      5.556847      9.296293
  H      -7.288133      4.762392      7.241497
  H      -6.952908      3.700362      4.994698
  H      -3.027160      5.547039      7.385653
  H      -6.971226      3.348538      8.985864
  H      -2.766974     -3.221433      9.650949
  H      -4.487600     -2.715333      9.596508
  H      -4.032536     -4.404457      9.255822
  H      -1.696568     -3.666643      7.698197
  H       0.000963     -2.935883      6.173440
  H       0.679974     -2.771849      3.774905
  H      -2.613089     -3.137111      0.522597
  H      -4.336701     -3.573417      0.293081
  H      -6.093816     -1.899076      0.273085
  H      -6.681922      0.550446      0.345312
  H      -2.064112     -0.817335      1.385474
  H      -4.084410     -3.543752      4.925545
  H      -4.981081     -5.233046     12.818344
  H      -6.758814     -5.011938     12.792916
  H      -6.042573     -6.641825     12.954780
  H      -7.442968     -4.575812     10.754622
  H      -6.432167     -7.324204      8.600187
  H      -6.718782     -7.275349      6.116173
  H      -8.404196     -2.785249      4.203350
  H      -6.684596     -3.093745      4.363950
  H      -9.115499     -0.503171      3.504695
  H      -8.368694      1.778496      2.830167
  H      -5.172546     -1.163257      5.107537
  H      -7.488216     -3.144277      8.750371
  N      -4.565694      3.965579      2.206032
  N      -5.508641      3.997266      1.241175
  H      -6.451876      3.857858      1.623348
  H      -5.459485      4.837987      0.658007
  H      -5.063854      2.108144      0.927278
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148824053235
  N      -2.767796      4.469942      4.730771
  Mo     -3.709640      3.075332      3.467052
  N      -4.282809      1.317809      4.379895
  C      -3.334584      0.535914      5.167979
  C      -2.138651      1.397935      5.537714
  N      -1.644054      2.091871      4.329404
  C      -0.711187      3.208461      4.610290
  C      -1.433001      4.354737      5.300211
  C      -1.011008      1.151915      3.373899
  C      -1.317812      1.622703      1.963385
  N      -2.753054      1.824530      1.821877
  H      -0.849825      5.281157      5.165726
  H      -1.500148      4.171069      6.386666
  H      -0.325412      3.546574      3.638705
  H       0.148278      2.860311      5.210742
  H      -0.914788      0.914587      1.222101
  H      -0.822384      2.587140      1.767452
  H      -1.437588      0.152776      3.527122
  H       0.074130      1.084407      3.564836
  H      -3.807243      0.182567      6.098557
  H      -3.014970     -0.371078      4.621553
  H      -2.446532      2.159141      6.268344
  H      -1.343810      0.785031      6.001503
  C     -10.026034      1.180595      6.987110
  C      -8.858112      1.836733      7.692068
  O      -8.906277      3.011433      8.067055
  N      -7.765681      1.017746      7.860736
  C      -6.508662      1.340705      8.391813
  C      -5.503660      0.357278      8.342280
  C      -4.216820      0.644025      8.787497
  C      -3.921159      1.912297      9.274579
  F      -2.636022      2.177583      9.616506
  C      -4.897783      2.913844      9.349489
  C      -4.562381      4.312152      9.771966
  O      -3.754950      4.555131     10.653333
  C      -5.238176      5.455226      8.979081
  C      -5.157642      5.181123      7.500588
  C      -6.292453      4.751592      6.786400
  C      -6.126288      4.172382      5.537540
  N      -4.913914      4.087314      4.981389
  C      -3.830208      4.656296      5.571718
  C      -3.910266      5.185434      6.870389
  C      -6.197184      2.599252      8.922675
  C      -3.730737     -3.365506      9.126368
  C      -3.647641     -3.043161      7.654268
  O      -4.582956     -2.554893      7.017764
  N      -2.441606     -3.364894      7.069486
  C      -2.097462     -3.232484      5.711657
  C      -0.750212     -3.005773      5.383100
  C      -0.362113     -2.901583      4.053195
  C      -1.319942     -3.006291      3.051641
  F      -0.868973     -2.894093      1.772044
  C      -2.676401     -3.233488      3.332268
  C      -3.787144     -3.412108      2.333923
  O      -4.867149     -3.856609      2.699371
  C      -3.620735     -2.969224      0.874638
  C      -3.997423     -1.508197      0.808198
  C      -5.341419     -1.147481      0.526676
  C      -5.681343      0.177845      0.576061
  N      -4.772264      1.116977      0.929327
  C      -3.472516      0.830737      1.302693
  C      -3.079135     -0.529517      1.140001
  C      -3.037458     -3.352559      4.687393
  C      -5.941172     -5.688376     12.502447
  C      -5.864248     -5.881825     11.005364
  O      -4.987047     -6.560901     10.472124
  N      -6.848122     -5.239936     10.283184
  C      -6.964097     -5.245657      8.876190
  C      -6.732807     -6.411599      8.124728
  C      -6.879297     -6.381047      6.741933
  C      -7.237382     -5.194853      6.111395
  F      -7.400256     -5.229529      4.765913
  C      -7.449214     -4.006091      6.824771
  C      -7.688020     -2.657458      6.237650
  O      -8.032183     -1.733406      6.975489
  C      -7.474639     -2.435346      4.748652
  C      -7.162304     -1.009936      4.379342
  C      -8.092660     -0.169070      3.755122
  C      -7.671714      1.104685      3.371325
  N      -6.436280      1.582392      3.561320
  C      -5.540136      0.789160      4.206842
  C      -5.882227     -0.518647      4.621809
  C      -7.320390     -4.070846      8.222817
  H     -10.184200      1.695238      6.028057
  H      -9.876394      0.111563      6.795535
  H     -10.929810      1.329001      7.592648
  H      -7.852941      0.071677      7.474465
  H      -5.717953     -0.632061      7.932317
  H      -3.426065     -0.105599      8.739570
  H      -4.714086      6.376007      9.266530
  H      -6.287678      5.543993      9.300727
  H      -7.282035      4.764982      7.239872
  H      -6.947473      3.709396      4.990391
  H      -3.019173      5.538391      7.390419
  H      -6.985980      3.341169      8.983466
  H      -2.771396     -3.231488      9.644788
  H      -4.494217     -2.731933      9.590314
  H      -4.031683     -4.418647      9.247005
  H      -1.697440     -3.666074      7.693018
  H      -0.003259     -2.914763      6.174319
  H       0.680074     -2.740043      3.777567
  H      -2.599620     -3.128114      0.517206
  H      -4.321319     -3.569042      0.281653
  H      -6.085347     -1.898122      0.269555
  H      -6.677946      0.550379      0.345394
  H      -2.055772     -0.809996      1.376018
  H      -4.080423     -3.554867      4.915683
  H      -4.991086     -5.261572     12.851365
  H      -6.770120     -5.046714     12.826683
  H      -6.046796     -6.674946     12.974574
  H      -7.444373     -4.587840     10.784674
  H      -6.448696     -7.334718      8.624754
  H      -6.731540     -7.278094      6.140462
  H      -8.389642     -2.784794      4.239952
  H      -6.669009     -3.091564      4.391211
  H      -9.110735     -0.501315      3.549770
  H      -8.370717      1.779544      2.865646
  H      -5.151368     -1.160415      5.111985
  H      -7.467903     -3.145942      8.782523
  N      -4.565298      3.967435      2.206735
  N      -5.514957      3.992806      1.247838
  H      -6.454894      3.850724      1.636974
  H      -5.472976      4.832591      0.662808
  H      -5.065694      2.104702      0.931163
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148903363773
  N      -2.773762      4.467957      4.729333
  Mo     -3.714232      3.071858      3.465775
  N      -4.292063      1.314658      4.377489
  C      -3.349351      0.535588      5.174796
  C      -2.153124      1.397226      5.545189
  N      -1.654594      2.087281      4.336248
  C      -0.719200      3.202008      4.616393
  C      -1.439597      4.352859      5.300503
  C      -1.021729      1.143407      3.384379
  C      -1.320206      1.613930      1.972015
  N      -2.754074      1.821548      1.823777
  H      -0.854586      5.277585      5.162530
  H      -1.508282      4.174123      6.387665
  H      -0.329517      3.535886      3.644927
  H       0.137457      2.852971      5.220305
  H      -0.916992      0.903107      1.233452
  H      -0.819931      2.575946      1.776676
  H      -1.453791      0.146565      3.536839
  H       0.062230      1.070920      3.580209
  H      -3.826782      0.188750      6.105390
  H      -3.029674     -0.375495      4.635270
  H      -2.461414      2.160920      6.273034
  H      -1.360232      0.784414      6.012413
  C      -9.991644      1.146626      6.997381
  C      -8.829435      1.818360      7.697168
  O      -8.883381      2.999486      8.050608
  N      -7.734981      1.006662      7.885383
  C      -6.483373      1.342128      8.421091
  C      -5.473749      0.362654      8.390458
  C      -4.191058      0.660936      8.839672
  C      -3.904284      1.936737      9.311952
  F      -2.622483      2.212463      9.658051
  C      -4.886072      2.934348      9.369018
  C      -4.559070      4.339000      9.775844
  O      -3.753010      4.596590     10.654304
  C      -5.245217      5.469557      8.973863
  C      -5.164143      5.183335      7.497617
  C      -6.298013      4.745826      6.786650
  C      -6.131308      4.164465      5.538886
  N      -4.919444      4.082375      4.981300
  C      -3.836537      4.655016      5.569540
  C      -3.917246      5.188677      6.866508
  C      -6.181359      2.608518      8.938330
  C      -3.723443     -3.364244      9.134876
  C      -3.642991     -3.039993      7.662796
  O      -4.577580     -2.545860      7.029898
  N      -2.439840     -3.365786      7.074446
  C      -2.098803     -3.236162      5.715671
  C      -0.750693     -3.019808      5.383206
  C      -0.365688     -2.918832      4.052238
  C      -1.326954     -3.017387      3.053234
  F      -0.878451     -2.908967      1.772445
  C      -2.684042     -3.235336      3.337684
  C      -3.798182     -3.410459      2.342457
  O      -4.880400     -3.845778      2.712229
  C      -3.632945     -2.971486      0.881804
  C      -4.004751     -1.509426      0.811489
  C      -5.346724     -1.145198      0.525138
  C      -5.682965      0.181168      0.570716
  N      -4.772192      1.118378      0.924756
  C      -3.474548      0.829006      1.302857
  C      -3.084642     -0.532720      1.144241
  C      -3.042387     -3.349867      4.693987
  C      -5.937361     -5.667882     12.482580
  C      -5.861222     -5.869846     10.986276
  O      -4.985553     -6.552454     10.455423
  N      -6.845847     -5.230880     10.262122
  C      -6.963823     -5.240510      8.855597
  C      -6.725605     -6.406122      8.105742
  C      -6.873337     -6.378736      6.722962
  C      -7.239533     -5.195895      6.090817
  F      -7.401778     -5.233083      4.745215
  C      -7.459343     -4.007678      6.802605
  C      -7.708190     -2.661498      6.213799
  O      -8.056417     -1.738473      6.950801
  C      -7.488831     -2.437219      4.726135
  C      -7.173126     -1.011546      4.360512
  C      -8.098465     -0.170970      3.728466
  C      -7.674142      1.102306      3.346584
  N      -6.439779      1.579345      3.544936
  C      -5.548847      0.786667      4.198574
  C      -5.894933     -0.520239      4.613249
  C      -7.329002     -4.069257      8.200585
  H     -10.162230      1.658447      6.039306
  H      -9.831355      0.078597      6.808358
  H     -10.894442      1.284657      7.607183
  H      -7.813591      0.056239      7.508684
  H      -5.681379     -0.632514      7.991489
  H      -3.396647     -0.085534      8.805814
  H      -4.727012      6.396353      9.252476
  H      -6.294870      5.554146      9.295975
  H      -7.287326      4.758661      7.240829
  H      -6.951699      3.698054      4.993415
  H      -3.027021      5.546945      7.384381
  H      -6.973845      3.347668      8.984061
  H      -2.762361     -3.233429      9.650894
  H      -4.483424     -2.728462      9.601496
  H      -4.027865     -4.416313      9.255123
  H      -1.695079     -3.669630      7.696005
  H      -0.000709     -2.934126      6.172162
  H       0.676856     -2.764772      3.773705
  H      -2.612933     -3.135113      0.523269
  H      -4.336505     -3.570349      0.291388
  H      -6.092064     -1.894053      0.266861
  H      -6.677664      0.556188      0.336019
  H      -2.062918     -0.815448      1.384548
  H      -4.086170     -3.544310      4.925302
  H      -4.983159     -5.249249     12.830068
  H      -6.758779     -5.012999     12.799918
  H      -6.057226     -6.649140     12.961986
  H      -7.441374     -4.576957     10.762118
  H      -6.434451     -7.326359      8.606977
  H      -6.719672     -7.275704      6.122850
  H      -8.403096     -2.783841      4.214137
  H      -6.683340     -3.094111      4.369717
  H      -9.114837     -0.503560      3.515125
  H      -8.369138      1.776934      2.835123
  H      -5.168092     -1.161929      5.109470
  H      -7.482259     -3.144423      8.758824
  N      -4.565639      3.966682      2.204375
  N      -5.507608      3.999582      1.238664
  H      -6.451044      3.857719      1.619416
  H      -5.459123      4.841895      0.657752
  H      -5.060624      2.111833      0.921477
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148902068172
  N      -2.772637      4.465673      4.734405
  Mo     -3.713994      3.070612      3.470400
  N      -4.295244      1.314655      4.382176
  C      -3.354036      0.534107      5.179904
  C      -2.156877      1.394060      5.551185
  N      -1.656174      2.083259      4.342575
  C      -0.719748      3.196927      4.623561
  C      -1.439368      4.348535      5.307188
  C      -1.023579      1.138615      3.391254
  C      -1.320851      1.609148      1.978533
  N      -2.754418      1.817906      1.829575
  H      -0.852905      5.272492      5.170200
  H      -1.509588      4.169551      6.394214
  H      -0.328911      3.530424      3.652421
  H       0.136022      2.846912      5.228170
  H      -0.917872      0.897797      1.240312
  H      -0.819635      2.570720      1.783361
  H      -1.456568      0.142110      3.543727
  H       0.060210      1.065284      3.587707
  H      -3.832620      0.187609      6.110091
  H      -3.035096     -0.377218      4.640378
  H      -2.464816      2.158335      6.278570
  H      -1.365334      0.780210      6.019336
  C      -9.993464      1.144302      6.999457
  C      -8.831696      1.817917      7.698152
  O      -8.888452      2.997894      8.055023
  N      -7.735789      1.007828      7.884810
  C      -6.484382      1.344580      8.420250
  C      -5.473645      0.366280      8.388602
  C      -4.191245      0.665513      8.838053
  C      -3.905919      1.941059      9.311884
  F      -2.624395      2.217906      9.658177
  C      -4.888795      2.937560      9.369829
  C      -4.563193      4.342091      9.778120
  O      -3.759123      4.599497     10.658471
  C      -5.248020      5.472738      8.975254
  C      -5.165418      5.186271      7.499185
  C      -6.299092      4.750474      6.786868
  C      -6.131803      4.168466      5.539483
  N      -4.919324      4.084037      4.983562
  C      -3.836225      4.655060      5.573073
  C      -3.917667      5.189108      6.869799
  C      -6.183693      2.610878      8.938563
  C      -3.730142     -3.349743      9.125672
  C      -3.643536     -3.031394      7.652665
  O      -4.573778     -2.535437      7.014799
  N      -2.440353     -3.365019      7.068859
  C      -2.096159     -3.241301      5.710422
  C      -0.746984     -3.030149      5.379154
  C      -0.360090     -2.933957      4.048336
  C      -1.320571     -3.031614      3.048446
  F      -0.869972     -2.928251      1.767968
  C      -2.678828     -3.244113      3.331913
  C      -3.793326     -3.417512      2.336726
  O      -4.876395     -3.849900      2.707393
  C      -3.630304     -2.973922      0.877290
  C      -4.003676     -1.511954      0.812005
  C      -5.346358     -1.148395      0.528073
  C      -5.683819      0.177559      0.576926
  N      -4.773448      1.115000      0.931495
  C      -3.475176      0.825946      1.308043
  C      -3.084337     -0.535169      1.146563
  C      -3.038802     -3.354567      4.687982
  C      -5.920624     -5.658336     12.476255
  C      -5.849597     -5.861019     10.979871
  O      -4.970805     -6.537235     10.445929
  N      -6.839840     -5.227157     10.258954
  C      -6.961763     -5.237841      8.852689
  C      -6.723361     -6.403563      8.103079
  C      -6.874338     -6.377341      6.720643
  C      -7.243790     -5.195478      6.088545
  F      -7.408799     -5.233982      4.743347
  C      -7.464101     -4.007155      6.800070
  C      -7.714636     -2.661405      6.211123
  O      -8.062721     -1.738495      6.948388
  C      -7.492927     -2.436371      4.723956
  C      -7.177130     -1.010417      4.359676
  C      -8.101422     -0.169125      3.727070
  C      -7.676144      1.104263      3.346610
  N      -6.441894      1.580847      3.546915
  C      -5.552204      0.787589      4.201429
  C      -5.899170     -0.519638      4.614293
  C      -7.330683     -4.067727      8.197827
  H     -10.166309      1.656751      6.042077
  H      -9.830595      0.076969      6.808742
  H     -10.895737      1.279413      7.610669
  H      -7.813391      0.057335      7.507748
  H      -5.680200     -0.628865      7.989070
  H      -3.396028     -0.080102      8.803527
  H      -4.729902      6.399393      9.254511
  H      -6.298067      5.557645      9.296051
  H      -7.288969      4.764964      7.239734
  H      -6.952262      3.703201      4.993155
  H      -3.027451      5.545754      7.388807
  H      -6.976939      3.349137      8.985108
  H      -2.770005     -3.222065      9.644230
  H      -4.488346     -2.708468      9.587644
  H      -4.040296     -4.399843      9.248825
  H      -1.698449     -3.670141      7.693197
  H       0.002232     -2.944577      6.168842
  H       0.683287     -2.784111      3.770617
  H      -2.610757     -3.135788      0.516741
  H      -4.334351     -3.571440      0.286106
  H      -6.091218     -1.897408      0.268869
  H      -6.679193      0.552093      0.344214
  H      -2.061955     -0.817376      1.384534
  H      -4.083569     -3.544391      4.918630
  H      -4.967676     -5.233337     12.819443
  H      -6.745144     -5.009196     12.797238
  H      -6.031411     -6.640378     12.956314
  H      -7.436897     -4.575881     10.760575
  H      -6.429441     -7.322969      8.604226
  H      -6.720470     -7.274403      6.120723
  H      -8.405771     -2.783672      4.209889
  H      -6.686087     -3.092397      4.369067
  H      -9.117561     -0.501220      3.512049
  H      -8.370117      1.779339      2.834359
  H      -5.173024     -1.162162      5.110459
  H      -7.483714     -3.142699      8.755817
  N      -4.562858      3.965520      2.207433
  N      -5.504570      3.998238      1.241433
  H      -6.448439      3.860366      1.622584
  H      -5.453492      4.838722      0.658103
  H      -5.061795      2.107663      0.929493
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148906912943
  N      -2.772531      4.466709      4.730711
  Mo     -3.713846      3.071155      3.467123
  N      -4.293696      1.314729      4.378938
  C      -3.351787      0.534725      5.176342
  C      -2.154941      1.395330      5.547132
  N      -1.655287      2.084865      4.338312
  C      -0.719106      3.198877      4.618770
  C      -1.438809      4.350315      5.302621
  C      -1.022831      1.140429      3.386700
  C      -1.320796      1.610865      1.974148
  N      -2.754511      1.819210      1.825761
  H      -0.852870      5.274516      5.165053
  H      -1.508233      4.171533      6.389730
  H      -0.328836      3.532429      3.647424
  H       0.137070      2.849173      5.222982
  H      -0.917894      0.899621      1.235807
  H      -0.819948      2.572567      1.778692
  H      -1.455524      0.143837      3.539286
  H       0.061051      1.067340      3.582727
  H      -3.829800      0.188067      6.106711
  H      -3.032656     -0.376506      4.636761
  H      -2.462891      2.159361      6.274768
  H      -1.362797      0.781862      6.014766
  C      -9.990904      1.144636      6.997542
  C      -8.828688      1.817656      7.696101
  O      -8.883954      2.998394      8.050654
  N      -7.733567      1.006823      7.884065
  C      -6.482191      1.343279      8.419783
  C      -5.471898      0.364457      8.389486
  C      -4.189641      0.663424      8.839527
  C      -3.903950      1.939263      9.312358
  F      -2.622555      2.215731      9.659402
  C      -4.886341      2.936311      9.368839
  C      -4.560287      4.341010      9.776217
  O      -3.756146      4.598703     10.656414
  C      -5.245647      5.471506      8.973529
  C      -5.163856      5.185021      7.497412
  C      -6.297721      4.748447      6.785877
  C      -6.130885      4.166793      5.538277
  N      -4.918762      4.083441      4.981426
  C      -3.835634      4.655134      5.570215
  C      -3.916555      5.188933      6.867101
  C      -6.181179      2.609846      8.937222
  C      -3.726037     -3.355697      9.134637
  C      -3.643793     -3.034392      7.662035
  O      -4.577627     -2.541656      7.026914
  N      -2.440171     -3.361737      7.075518
  C      -2.098242     -3.234649      5.716757
  C      -0.750017     -3.018984      5.384411
  C      -0.364571     -2.920415      4.053362
  C      -1.325572     -3.020378      3.054224
  F      -0.876570     -2.914288      1.773406
  C      -2.682858     -3.237329      3.338663
  C      -3.797180     -3.413475      2.343800
  O      -4.879422     -3.847822      2.714603
  C      -3.633442     -2.973698      0.883246
  C      -4.005664     -1.511673      0.814081
  C      -5.348079     -1.147729      0.529405
  C      -5.684587      0.178554      0.575612
  N      -4.773578      1.115964      0.928575
  C      -3.475440      0.826786      1.305341
  C      -3.085467     -0.534850      1.146187
  C      -3.041492     -3.349788      4.694997
  C      -5.928543     -5.668135     12.476545
  C      -5.855283     -5.868736     10.979965
  O      -4.977869     -6.547136     10.446537
  N      -6.843200     -5.231995     10.258389
  C      -6.963442     -5.241039      8.851971
  C      -6.726353     -6.406498      8.101555
  C      -6.875976     -6.378818      6.718997
  C      -7.242977     -5.195794      6.087647
  F      -7.407085     -5.232763      4.742287
  C      -7.461778     -4.007707      6.799986
  C      -7.710481     -2.661240      6.211797
  O      -8.058762     -1.738551      6.949236
  C      -7.491017     -2.436435      4.724259
  C      -7.175272     -1.010660      4.359278
  C      -8.100212     -0.169525      3.727397
  C      -7.675399      1.103837      3.346340
  N      -6.441005      1.580515      3.545435
  C      -5.550613      0.787343      4.199135
  C      -5.897079     -0.519817      4.612610
  C      -7.329539     -4.069635      8.197799
  H     -10.164383      1.657740      6.040685
  H      -9.828597      0.077312      6.806349
  H     -10.892801      1.279614      7.609377
  H      -7.811599      0.056159      7.507700
  H      -5.678703     -0.630883      7.990535
  H      -3.394801     -0.082633      8.806107
  H      -4.727392      6.398213      9.252368
  H      -6.295488      5.556415      9.294975
  H      -7.287275      4.762119      7.239489
  H      -6.951385      3.700984      4.992462
  H      -3.026259      5.546260      7.385506
  H      -6.974094      3.348557      8.982620
  H      -2.765521     -3.224218      9.651541
  H      -4.486407     -2.718836      9.599159
  H      -4.030848     -4.407481      9.256593
  H      -1.696054     -3.664784      7.698232
  H      -0.000309     -2.932023      6.173485
  H       0.678094     -2.767080      3.774880
  H      -2.613786     -3.137035      0.523580
  H      -4.337545     -3.572335      0.293253
  H      -6.093532     -1.896739      0.271909
  H      -6.679702      0.553359      0.342267
  H      -2.063365     -0.817377      1.385084
  H      -4.085431     -3.543303      4.926345
  H      -4.974587     -5.247521     12.822301
  H      -6.750984     -5.015847     12.796528
  H      -6.044678     -6.650263     12.955134
  H      -7.439595     -4.580066     10.759955
  H      -6.434561     -7.326873      8.602180
  H      -6.723153     -7.275632      6.118441
  H      -8.404988     -2.783180      4.211801
  H      -6.685194     -3.092992      4.368004
  H      -9.116564     -0.501710      3.513475
  H      -8.369948      1.778817      2.834745
  H      -5.170483     -1.162122      5.108392
  H      -7.481700     -3.144888      8.756484
  N      -4.564066      3.965955      2.204959
  N      -5.505932      3.999000      1.239142
  H      -6.449634      3.859506      1.620137
  H      -5.455870      4.840302      0.656895
  H      -5.061686      2.109056      0.925389
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148906691879
  N      -2.773281      4.467602      4.730682
  Mo     -3.713968      3.071631      3.466992
  N      -4.293523      1.314938      4.378674
  C      -3.351562      0.535379      5.176453
  C      -2.155062      1.396403      5.547410
  N      -1.655419      2.086018      4.338642
  C      -0.719521      3.200254      4.619178
  C      -1.439589      4.351630      5.302753
  C      -1.022542      1.141648      3.387248
  C      -1.320033      1.612100      1.974641
  N      -2.753734      1.820184      1.825675
  H      -0.853863      5.275948      5.165087
  H      -1.509085      4.173018      6.389884
  H      -0.329114      3.533777      3.647881
  H       0.136591      2.850764      5.223600
  H      -0.916655      0.901029      1.236400
  H      -0.819314      2.573923      1.779484
  H      -1.455186      0.145028      3.539636
  H       0.061275      1.068660      3.583673
  H      -3.829734      0.188772      6.106762
  H      -3.032050     -0.375890      4.637158
  H      -2.463370      2.160377      6.274955
  H      -1.362797      0.783205      6.015194
  C      -9.990635      1.143263      6.999019
  C      -8.828740      1.816606      7.697788
  O      -8.883874      2.997762      8.050979
  N      -7.733330      1.006192      7.885821
  C      -6.481996      1.343377      8.421164
  C      -5.471067      0.365193      8.390750
  C      -4.188861      0.665072      8.840401
  C      -3.903875      1.941183      9.312926
  F      -2.622615      2.218549      9.659744
  C      -4.886916      2.937573      9.369453
  C      -4.561828      4.342505      9.776643
  O      -3.757352      4.600916     10.656322
  C      -5.247315      5.472299      8.973114
  C      -5.165143      5.185128      7.497140
  C      -6.298751      4.747992      6.785533
  C      -6.131551      4.166211      5.538031
  N      -4.919360      4.083414      4.981238
  C      -3.836519      4.655563      5.570108
  C      -3.917776      5.189378      6.866977
  C      -6.181656      2.610189      8.938314
  C      -3.725695     -3.359121      9.131365
  C      -3.643249     -3.036921      7.658982
  O      -4.576275     -2.541798      7.024530
  N      -2.440194     -3.365660      7.072061
  C      -2.098143     -3.238365      5.713346
  C      -0.749554     -3.024664      5.381192
  C      -0.363879     -2.925830      4.050238
  C      -1.324966     -3.023724      3.050991
  F      -0.875722     -2.917714      1.770248
  C      -2.682575     -3.238873      3.335192
  C      -3.796937     -3.412819      2.339968
  O      -4.879223     -3.847988      2.709676
  C      -3.632043     -2.972300      0.879774
  C      -4.004018     -1.510196      0.811020
  C      -5.346103     -1.146005      0.525099
  C      -5.682574      0.180269      0.571681
  N      -4.771945      1.117377      0.926379
  C      -3.474252      0.827922      1.304371
  C      -3.084116     -0.533613      1.144646
  C      -3.041520     -3.351543      4.691441
  C      -5.933196     -5.668012     12.480686
  C      -5.857236     -5.866941     10.984021
  O      -4.978798     -6.544643     10.451385
  N      -6.845117     -5.231199     10.261527
  C      -6.963754     -5.240201      8.854951
  C      -6.725044     -6.405488      8.104800
  C      -6.873424     -6.377997      6.722108
  C      -7.240762     -5.195269      6.090393
  F      -7.403781     -5.232446      4.744907
  C      -7.461008     -4.007294      6.802471
  C      -7.710566     -2.661097      6.214008
  O      -8.058910     -1.738381      6.951376
  C      -7.490752     -2.436343      4.726493
  C      -7.175096     -1.010601      4.361119
  C      -8.100313     -0.169728      3.729301
  C      -7.675759      1.103573      3.347745
  N      -6.441292      1.580380      3.546090
  C      -5.550507      0.787422      4.199506
  C      -5.896806     -0.519581      4.613754
  C      -7.329958     -4.069052      8.200406
  H     -10.165281      1.657366      6.042904
  H      -9.827440      0.076310      6.806600
  H     -10.892288      1.276582      7.611605
  H      -7.810962      0.055477      7.509518
  H      -5.677334     -0.630334      7.991956
  H      -3.393536     -0.080472      8.806874
  H      -4.729406      6.399310      9.251595
  H      -6.297240      5.557065      9.294323
  H      -7.288388      4.761446      7.238969
  H      -6.951822      3.700068      4.992150
  H      -3.027700      5.547226      7.385399
  H      -6.975033      3.348399      8.983850
  H      -2.764709     -3.230216      9.648046
  H      -4.484462     -2.720900      9.596640
  H      -4.032839     -4.410316      9.252592
  H      -1.696485     -3.670245      7.694509
  H       0.000243     -2.939322      6.170360
  H       0.679038     -2.773930      3.771915
  H      -2.612095     -3.135609      0.520900
  H      -4.335728     -3.570535      0.288879
  H      -6.091308     -1.894811      0.266296
  H      -6.677342      0.555309      0.337289
  H      -2.062254     -0.816313      1.384335
  H      -4.085742     -3.543711      4.922608
  H      -4.979379     -5.249083     12.828792
  H      -6.755437     -5.015034     12.799781
  H      -6.051646     -6.650531     12.957948
  H      -7.442988     -4.580237     10.762579
  H      -6.433101     -7.325652      8.605743
  H      -6.719432     -7.274730      6.121732
  H      -8.404682     -2.783181      4.214039
  H      -6.684899     -3.092964      4.370398
  H      -9.116789     -0.501998      3.516044
  H      -8.370596      1.778373      2.836301
  H      -5.169952     -1.161694      5.109397
  H      -7.483397     -3.144434      8.758942
  N      -4.564382      3.966205      2.204809
  N      -5.505861      3.999506      1.238656
  H      -6.449581      3.858665      1.619078
  H      -5.456374      4.841533      0.657417
  H      -5.059955      2.110435      0.923574
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655475-sK0x/orca E -7470.148907666627
  N      -2.772354      4.466918      4.731376
  Mo     -3.713577      3.071324      3.467593
  N      -4.293667      1.314672      4.378981
  C      -3.351954      0.534883      5.176869
  C      -2.155213      1.395544      5.547835
  N      -1.655378      2.085012      4.339050
  C      -0.719054      3.198878      4.619618
  C      -1.438671      4.350429      5.303353
  C      -1.022892      1.140470      3.387551
  C      -1.320267      1.611116      1.974975
  N      -2.753914      1.819667      1.826097
  H      -0.852632      5.274557      5.165736
  H      -1.508154      4.171735      6.390472
  H      -0.328591      3.532351      3.648326
  H       0.136965      2.849011      5.223950
  H      -0.917143      0.899947      1.236688
  H      -0.819243      2.572784      1.779847
  H      -1.455912      0.143994      3.539882
  H       0.060905      1.067061      3.583932
  H      -3.830290      0.188395      6.107141
  H      -3.032631     -0.376474      4.637607
  H      -2.463294      2.159608      6.275386
  H      -1.363128      0.782104      6.015607
  C      -9.992163      1.145158      6.996777
  C      -8.829816      1.817850      7.695399
  O      -8.884411      2.998972      8.048812
  N      -7.735081      1.006617      7.883832
  C      -6.483682      1.342720      8.419786
  C      -5.473558      0.363718      8.389344
  C      -4.191235      0.662362      8.839464
  C      -3.905338      1.938020      9.312659
  F      -2.623948      2.214177      9.659941
  C      -4.887565      2.935216      9.369314
  C      -4.561391      4.339734      9.777216
  O      -3.757355      4.597036     10.657624
  C      -5.245876      5.470597      8.974275
  C      -5.163904      5.184333      7.498134
  C      -6.297686      4.747860      6.786410
  C      -6.130699      4.166367      5.538757
  N      -4.918527      4.083310      4.981950
  C      -3.835495      4.654991      5.570910
  C      -3.916556      5.188442      6.867930
  C      -6.182431      2.609113      8.937509
  C      -3.725625     -3.357962      9.132120
  C      -3.643470     -3.035629      7.659765
  O      -4.577124     -2.541832      7.025191
  N      -2.440190     -3.363442      7.072788
  C      -2.098477     -3.236290      5.713984
  C      -0.750078     -3.021967      5.381451
  C      -0.364754     -2.923433      4.050368
  C      -1.326007     -3.022238      3.051368
  F      -0.877105     -2.916497      1.770481
  C      -2.683439     -3.237972      3.335970
  C      -3.797946     -3.413053      2.341122
  O      -4.880195     -3.847669      2.711577
  C      -3.633829     -2.972618      0.880826
  C      -4.005494     -1.510443      0.812261
  C      -5.347665     -1.145946      0.527103
  C      -5.683745      0.180427      0.573632
  N      -4.772623      1.117329      0.927625
  C      -3.474832      0.827570      1.305064
  C      -3.085146     -0.534088      1.145308
  C      -3.042021     -3.350261      4.692335
  C      -5.930229     -5.664885     12.479848
  C      -5.854359     -5.863592     10.983161
  O      -4.974502     -6.539188     10.450166
  N      -6.843717     -5.229823     10.260981
  C      -6.962529     -5.239240      8.854381
  C      -6.723295     -6.404686      8.104662
  C      -6.871798     -6.377818      6.721977
  C      -7.239770     -5.195492      6.089863
  F      -7.402893     -5.233277      4.744414
  C      -7.460489     -4.007337      6.801501
  C      -7.710438     -2.661421      6.212567
  O      -8.059323     -1.738632      6.949598
  C      -7.490287     -2.437020      4.725062
  C      -7.174781     -1.011307      4.359578
  C      -8.099732     -0.170687      3.727038
  C      -7.675152      1.102664      3.345680
  N      -6.440959      1.579783      3.544971
  C      -5.550504      0.787065      4.199113
  C      -5.896775     -0.520028      4.613036
  C      -7.329344     -4.068514      8.199463
  H     -10.168481      1.661223      6.042038
  H      -9.828532      0.078703      6.801976
  H     -10.893091      1.276542      7.610880
  H      -7.813287      0.055970      7.507398
  H      -5.680497     -0.631469      7.990041
  H      -3.396532     -0.083843      8.805818
  H      -4.727221      6.397012      9.253355
  H      -6.295740      5.556030      9.295513
  H      -7.287281      4.761339      7.239929
  H      -6.951103      3.700565      4.992795
  H      -3.026352      5.545809      7.386463
  H      -6.975163      3.348001      8.983001
  H      -2.764836     -3.227873      9.648869
  H      -4.485225     -2.720699      9.597358
  H      -4.031425     -4.409562      9.253300
  H      -1.696181     -3.667367      7.695201
  H      -0.000148     -2.935965      6.170418
  H       0.678022     -2.771101      3.771754
  H      -2.614122     -3.136164      0.521391
  H      -4.337979     -3.570720      0.290350
  H      -6.093220     -1.894599      0.268866
  H      -6.678564      0.555705      0.339805
  H      -2.063227     -0.817047      1.384491
  H      -4.086101     -3.542843      4.923815
  H      -4.976709     -5.245219     12.827855
  H      -6.752992     -5.012671     12.799156
  H      -6.047808     -6.647572     12.956998
  H      -7.442729     -4.579984     10.762126
  H      -6.430876     -7.324525      8.605935
  H      -6.717409     -7.274689      6.121913
  H      -8.403968     -2.784187      4.212382
  H      -6.684139     -3.093522      4.369405
  H      -9.115976     -0.503168      3.513052
  H      -8.369752      1.777277      2.833670
  H      -5.170128     -1.161997      5.109167
  H      -7.483090     -3.143755      8.757677
  N      -4.563942      3.966206      2.205606
  N      -5.505492      4.000089      1.239570
  H      -6.449253      3.859678      1.620047
  H      -5.455626      4.842130      0.658389
  H      -5.060704      2.110454      0.925026
