79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.221996597546
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
  N      -3.268033     -2.255305      6.485022
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.299696202127
  N      -2.609896     -3.525119      2.933391
  C      -1.878709     -4.290351      1.935074
  C      -2.077895     -5.784826      2.186359
  N      -3.477041     -6.052173      2.557437
  C      -4.335624     -6.094935      1.358815
  C      -5.767813     -5.718902      1.734866
  N      -5.743284     -4.600131      2.664498
  Mo     -4.127270     -4.460274      3.842214
  N      -3.871994     -5.877905      5.324011
  C      -3.159058     -7.034656      4.800294
  C      -3.596061     -7.283752      3.355923
  H      -3.379136     -7.948550      5.376596
  H      -2.061629     -6.884741      4.835897
  H      -4.654513     -7.563572      3.375998
  H      -3.013243     -8.106067      2.917400
  H      -6.324404     -5.459075      0.818872
  H      -6.278338     -6.594025      2.179636
  H      -3.959571     -5.341432      0.659040
  H      -4.301242     -7.080882      0.875903
  H      -0.798871     -4.074206      1.968831
  H      -2.227664     -4.023321      0.917618
  H      -1.444300     -6.074182      3.030594
  H      -1.777600     -6.370514      1.307071
  C      -5.688397     -0.292350      1.362342
  C      -4.268980     -0.850092      1.369485
  N      -3.985694     -1.576093      2.606857
  C      -2.600924     -2.095129      2.688089
  C      -1.837989     -1.286610      3.778937
  C      -0.335533     -1.260437      3.549502
  F       0.176404     -2.557393      3.612619
  C      -7.487907     -0.701815      4.617939
  C      -7.967648     -2.053704      4.098228
  N      -6.861017     -2.752548      3.472927
  C      -7.048028     -4.117287      3.025136
  C      -7.679049     -5.060162      4.120766
  C      -6.723519     -5.004022      5.282167
  F      -6.593078     -6.220903      5.950400
  C      -0.524236     -3.454216      7.554329
  C      -0.935919     -4.286881      6.334984
  N      -2.376266     -4.202386      6.049359
  C      -3.314422     -5.276134      6.503254
  C      -2.763383     -6.245373      7.563974
  C      -3.912000     -7.028544      8.187677
  F      -3.407562     -8.052795      8.967557
  H      -5.921351      0.113272      0.377250
  H      -5.785973      0.504922      2.103228
  H      -6.398349     -1.081183      1.613885
  H      -3.551014     -0.023104      1.281884
  H      -4.128959     -1.501683      0.484598
  H      -4.572147     -2.416155      2.619138
  H      -2.079722     -1.887145      1.731897
  H      -2.041495     -1.731923      4.753055
  H      -2.210645     -0.257783      3.774119
  H      -0.077748     -0.877177      2.554213
  H       0.183846     -0.687246      4.326414
  H      -7.098515     -0.096203      3.796122
  H      -6.688167     -0.845907      5.349568
  H      -8.312539     -0.170915      5.093582
  H      -8.764161     -1.905170      3.355714
  H      -8.409971     -2.611802      4.944787
  H      -6.074427     -2.782828      4.114114
  H      -7.730082     -4.113620      2.151869
  H      -8.698109     -4.747601      4.360843
  H      -7.722101     -6.082957      3.735144
  H      -5.726769     -4.795838      4.784045
  H      -6.978697     -4.264716      6.054378
  H      -0.825239     -2.414380      7.414902
  H       0.558105     -3.498030      7.676854
  H      -0.998082     -3.825809      8.463884
  H      -0.409323     -3.896731      5.457233
  H      -0.606402     -5.325794      6.478462
  H      -2.539257     -4.274663      5.029139
  H      -4.148337     -4.749301      7.012996
  H      -2.051592     -6.957502      7.136718
  H      -2.250994     -5.675152      8.343739
  H      -4.523173     -6.393293      8.841599
  H      -4.551390     -7.481931      7.419816
  N      -3.685625     -3.129928      5.432435
  N      -3.527206     -2.197152      6.404978
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.368448086139
  N      -2.621142     -3.517908      2.938398
  C      -1.892250     -4.286610      1.933937
  C      -2.080579     -5.779604      2.184490
  N      -3.478615     -6.060577      2.562915
  C      -4.346268     -6.106598      1.364622
  C      -5.778432     -5.745397      1.746962
  N      -5.762628     -4.624467      2.680147
  Mo     -4.139768     -4.472386      3.859100
  N      -3.859619     -5.903070      5.334410
  C      -3.136186     -7.054405      4.801432
  C      -3.581613     -7.300818      3.361143
  H      -3.345794     -7.975732      5.373805
  H      -2.038705     -6.896916      4.833156
  H      -4.639611     -7.590533      3.384982
  H      -2.993194     -8.117775      2.913971
  H      -6.339543     -5.488320      0.831241
  H      -6.281469     -6.627210      2.191083
  H      -3.978743     -5.346764      0.664354
  H      -4.303663     -7.093060      0.877919
  H      -0.811400     -4.069011      1.963923
  H      -2.245869     -4.018752      0.917182
  H      -1.440324     -6.067923      3.026949
  H      -1.780931     -6.363578      1.300988
  C      -5.652667     -0.197220      1.369471
  C      -4.243075     -0.785191      1.344766
  N      -3.961503     -1.511198      2.583803
  C      -2.586972     -2.072911      2.670873
  C      -1.802668     -1.263449      3.743621
  C      -0.301122     -1.271147      3.511065
  F       0.200144     -2.585227      3.596598
  C      -7.492512     -0.689803      4.566569
  C      -7.999291     -2.049786      4.091368
  N      -6.899338     -2.769387      3.475291
  C      -7.079936     -4.149216      3.044031
  C      -7.705563     -5.093695      4.145559
  C      -6.758313     -5.035646      5.317637
  F      -6.632286     -6.254850      5.991968
  C      -0.530314     -3.449322      7.593024
  C      -0.928897     -4.279170      6.366604
  N      -2.374844     -4.217185      6.076080
  C      -3.304832     -5.306482      6.520536
  C      -2.741438     -6.273475      7.574261
  C      -3.880019     -7.073635      8.192593
  F      -3.359070     -8.105976      8.975723
  H      -5.902024      0.215488      0.385969
  H      -5.723467      0.604266      2.116970
  H      -6.374828     -0.974244      1.637497
  H      -3.504217      0.024251      1.241702
  H      -4.134371     -1.441118      0.455724
  H      -4.575860     -2.330109      2.606304
  H      -2.061288     -1.892321      1.709651
  H      -2.011935     -1.683373      4.725697
  H      -2.154540     -0.224525      3.720226
  H      -0.038607     -0.908550      2.505686
  H       0.229793     -0.689758      4.277831
  H      -7.099653     -0.112516      3.717151
  H      -6.684292     -0.823500      5.295893
  H      -8.305367     -0.128318      5.037459
  H      -8.802302     -1.912485      3.350245
  H      -8.443406     -2.582882      4.955714
  H      -6.103435     -2.781866      4.121528
  H      -7.761352     -4.153892      2.170078
  H      -8.729034     -4.781904      4.380242
  H      -7.741996     -6.121089      3.762769
  H      -5.755220     -4.824197      4.821674
  H      -7.015927     -4.295396      6.087964
  H      -0.846766     -2.409954      7.461468
  H       0.556874     -3.477981      7.717891
  H      -1.000362     -3.834850      8.503554
  H      -0.407179     -3.874149      5.490529
  H      -0.585505     -5.317194      6.501882
  H      -2.528716     -4.282807      5.049688
  H      -4.144075     -4.792261      7.029861
  H      -2.018492     -6.976363      7.142579
  H      -2.234623     -5.699656      8.358976
  H      -4.500051     -6.445980      8.849232
  H      -4.514367     -7.529882      7.419284
  N      -3.750614     -3.127892      5.441182
  N      -3.767847     -2.172500      6.276813
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.416370082674
  N      -2.626660     -3.511431      2.941811
  C      -1.900319     -4.282943      1.931405
  C      -2.081462     -5.774578      2.181847
  N      -3.480052     -6.064802      2.566561
  C      -4.356140     -6.111502      1.369283
  C      -5.787375     -5.759196      1.757255
  N      -5.775552     -4.636208      2.692380
  Mo     -4.146996     -4.476874      3.872317
  N      -3.845758     -5.918280      5.339916
  C      -3.116181     -7.066376      4.799852
  C      -3.571176     -7.311645      3.364398
  H      -3.317805     -7.992565      5.370080
  H      -2.018497     -6.905042      4.826865
  H      -4.628844     -7.607560      3.391827
  H      -2.980530     -8.124882      2.909158
  H      -6.351761     -5.503261      0.841979
  H      -6.286500     -6.644844      2.200883
  H      -3.993728     -5.347626      0.668953
  H      -4.308330     -7.098094      0.879684
  H      -0.818699     -4.064384      1.957807
  H      -2.257527     -4.014783      0.915273
  H      -1.436749     -6.063467      3.022658
  H      -1.783631     -6.358095      1.295385
  C      -5.626225     -0.147906      1.378099
  C      -4.221818     -0.749059      1.332908
  N      -3.942544     -1.476272      2.572566
  C      -2.575375     -2.060100      2.661780
  C      -1.772240     -1.253393      3.719541
  C      -0.272830     -1.279331      3.483212
  F       0.228287     -2.603254      3.581024
  C      -7.519909     -0.675085      4.525054
  C      -8.030917     -2.044611      4.078821
  N      -6.927289     -2.772956      3.474998
  C      -7.101703     -4.164097      3.057287
  C      -7.727658     -5.103508      4.162997
  C      -6.792567     -5.046089      5.346753
  F      -6.678642     -6.266233      6.028765
  C      -0.532988     -3.448226      7.625097
  C      -0.917256     -4.273398      6.391953
  N      -2.365652     -4.226940      6.097321
  C      -3.291215     -5.327302      6.533023
  C      -2.718412     -6.294035      7.579209
  C      -3.849082     -7.106695      8.192196
  F      -3.316034     -8.146755      8.976521
  H      -5.887934      0.272560      0.397635
  H      -5.685821      0.651645      2.132789
  H      -6.353129     -0.922139      1.652407
  H      -3.471622      0.050989      1.223234
  H      -4.129999     -1.403690      0.439204
  H      -4.574411     -2.282723      2.601364
  H      -2.050298     -1.897528      1.696265
  H      -1.982678     -1.657875      4.709092
  H      -2.110486     -0.208179      3.685676
  H      -0.010139     -0.928276      2.471966
  H       0.265527     -0.692033      4.242298
  H      -7.123995     -0.115364      3.661160
  H      -6.709524     -0.793817      5.257865
  H      -8.331280     -0.098131      4.986573
  H      -8.834780     -1.922148      3.333775
  H      -8.477689     -2.562697      4.953013
  H      -6.128406     -2.767776      4.125920
  H      -7.779887     -4.176072      2.181355
  H      -8.754080     -4.787856      4.389260
  H      -7.761382     -6.134811      3.784636
  H      -5.782780     -4.837548      4.858206
  H      -7.051006     -4.302128      6.112825
  H      -0.861865     -2.409266      7.500677
  H       0.556873     -3.463603      7.755494
  H      -1.001420     -3.845887      8.534551
  H      -0.399056     -3.856086      5.518106
  H      -0.563186     -5.310679      6.519104
  H      -2.508280     -4.285887      5.068934
  H      -4.134248     -4.822098      7.042569
  H      -1.987745     -6.989062      7.142781
  H      -2.214963     -5.719327      8.368029
  H      -4.475343     -6.486540      8.851917
  H      -4.480174     -7.563771      7.415276
  N      -3.810495     -3.115126      5.445899
  N      -3.917869     -2.214279      6.168906
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.444947422944
  N      -2.629949     -3.506949      2.943819
  C      -1.906949     -4.278727      1.927487
  C      -2.082545     -5.768675      2.178730
  N      -3.481816     -6.064168      2.569461
  C      -4.366280     -6.108153      1.375604
  C      -5.794995     -5.757630      1.768590
  N      -5.780596     -4.632642      2.702015
  Mo     -4.148859     -4.471084      3.881297
  N      -3.825147     -5.919870      5.339131
  C      -3.096102     -7.066963      4.794490
  C      -3.564146     -7.314257      3.366600
  H      -3.291528     -7.994708      5.365777
  H      -1.998023     -6.906231      4.814368
  H      -4.621596     -7.612421      3.398383
  H      -2.975517     -8.125652      2.903280
  H      -6.361292     -5.501265      0.853908
  H      -6.294911     -6.643299      2.212441
  H      -4.004690     -5.343194      0.675346
  H      -4.316472     -7.094537      0.884373
  H      -0.825074     -4.058721      1.950358
  H      -2.267012     -4.010697      0.912027
  H      -1.435135     -6.059530      3.017572
  H      -1.788049     -6.353642      1.291082
  C      -5.611965     -0.155572      1.368890
  C      -4.205001     -0.748887      1.328490
  N      -3.933432     -1.475720      2.570720
  C      -2.569134     -2.059236      2.661834
  C      -1.755373     -1.258295      3.712697
  C      -0.257696     -1.284951      3.477652
  F       0.252958     -2.607663      3.579016
  C      -7.574342     -0.656761      4.495700
  C      -8.061608     -2.038360      4.058020
  N      -6.942365     -2.760528      3.470111
  C      -7.110239     -4.158025      3.064139
  C      -7.745681     -5.083685      4.171574
  C      -6.831148     -5.029075      5.370777
  F      -6.741826     -6.246922      6.062889
  C      -0.513229     -3.466297      7.653896
  C      -0.885825     -4.283028      6.413443
  N      -2.333035     -4.237591      6.116335
  C      -3.262614     -5.340611      6.540815
  C      -2.687051     -6.316178      7.574898
  C      -3.814759     -7.134506      8.181585
  F      -3.279853     -8.183743      8.958349
  H      -5.875220      0.268829      0.389269
  H      -5.685419      0.637745      2.128932
  H      -6.335994     -0.937732      1.634620
  H      -3.454246      0.052316      1.224857
  H      -4.107299     -1.399409      0.431819
  H      -4.571593     -2.279360      2.600172
  H      -2.047259     -1.906097      1.693166
  H      -1.966912     -1.656413      4.708258
  H      -2.087936     -0.210293      3.675956
  H       0.004539     -0.935061      2.465708
  H       0.279741     -0.692717      4.233794
  H      -7.174459     -0.098886      3.633161
  H      -6.770262     -0.755369      5.239778
  H      -8.397543     -0.083664      4.943648
  H      -8.858780     -1.935376      3.302098
  H      -8.512853     -2.554802      4.932031
  H      -6.149252     -2.736889      4.126410
  H      -7.781387     -4.176074      2.183764
  H      -8.773429     -4.758128      4.383116
  H      -7.781072     -6.118417      3.800299
  H      -5.812509     -4.831209      4.899061
  H      -7.089064     -4.276728      6.128445
  H      -0.847522     -2.426532      7.537444
  H       0.577062     -3.474523      7.792677
  H      -0.983136     -3.873345      8.559956
  H      -0.368638     -3.856817      5.542554
  H      -0.526166     -5.321032      6.531763
  H      -2.463748     -4.287776      5.089374
  H      -4.106095     -4.838732      7.053651
  H      -1.955713     -7.006172      7.129887
  H      -2.180949     -5.748507      8.368115
  H      -4.441270     -6.521273      8.847695
  H      -4.447612     -7.585067      7.402187
  N      -3.878125     -3.077212      5.440709
  N      -4.055887     -2.181522      6.113116
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.465887247244
  N      -2.636090     -3.508590      2.942218
  C      -1.917211     -4.278751      1.919570
  C      -2.085269     -5.767351      2.172414
  N      -3.483991     -6.067679      2.570488
  C      -4.377681     -6.109160      1.382342
  C      -5.803201     -5.759146      1.783051
  N      -5.783687     -4.631666      2.712959
  Mo     -4.148248     -4.467944      3.887289
  N      -3.799892     -5.917401      5.333983
  C      -3.073737     -7.065320      4.787497
  C      -3.557252     -7.318987      3.368166
  H      -3.262141     -7.991560      5.364003
  H      -1.975610     -6.905876      4.797708
  H      -4.614193     -7.618594      3.406468
  H      -2.972713     -8.129100      2.896806
  H      -6.372921     -5.502943      0.870137
  H      -6.303656     -6.643563      2.228746
  H      -4.017176     -5.344396      0.681194
  H      -4.326849     -7.095204      0.890402
  H      -0.835878     -4.054772      1.937662
  H      -2.281563     -4.011526      0.905528
  H      -1.434645     -6.059468      3.008351
  H      -1.795174     -6.354625      1.284522
  C      -5.593646     -0.149465      1.363411
  C      -4.186802     -0.740956      1.334168
  N      -3.929552     -1.478135      2.574002
  C      -2.569999     -2.065123      2.665065
  C      -1.745810     -1.279011      3.715152
  C      -0.250237     -1.306964      3.480308
  F       0.264771     -2.628427      3.575324
  C      -7.631806     -0.643232      4.461014
  C      -8.089783     -2.037048      4.032270
  N      -6.953223     -2.751022      3.463764
  C      -7.114581     -4.153673      3.071587
  C      -7.760911     -5.063400      4.179213
  C      -6.867891     -5.010159      5.393588
  F      -6.804820     -6.224047      6.096347
  C      -0.495193     -3.477184      7.678115
  C      -0.853609     -4.287471      6.431223
  N      -2.297145     -4.242307      6.128930
  C      -3.229804     -5.345479      6.543417
  C      -2.653046     -6.329975      7.566595
  C      -3.777793     -7.154011      8.167625
  F      -3.242331     -8.209651      8.936690
  H      -5.849616      0.286305      0.386656
  H      -5.682312      0.632040      2.132942
  H      -6.319769     -0.937233      1.609684
  H      -3.432912      0.059410      1.246336
  H      -4.079902     -1.381803      0.431433
  H      -4.576318     -2.275862      2.596952
  H      -2.051865     -1.916131      1.693900
  H      -1.960410     -1.677305      4.713541
  H      -2.070441     -0.227667      3.683835
  H       0.011664     -0.951153      2.470463
  H       0.287413     -0.716223      4.237155
  H      -7.227162     -0.086660      3.601653
  H      -6.836920     -0.719180      5.218092
  H      -8.468898     -0.077091      4.892213
  H      -8.877648     -1.956678      3.263813
  H      -8.545816     -2.551708      4.904935
  H      -6.168184     -2.707154      4.124893
  H      -7.778149     -4.179142      2.186132
  H      -8.789190     -4.728173      4.375046
  H      -7.799092     -6.101132      3.815802
  H      -5.841089     -4.825064      4.945051
  H      -7.125703     -4.247390      6.140665
  H      -0.834721     -2.437832      7.566760
  H       0.594211     -3.477476      7.828804
  H      -0.968472     -3.891672      8.579550
  H      -0.335537     -3.854295      5.563943
  H      -0.487407     -5.324900      6.543685
  H      -2.412971     -4.285714      5.105492
  H      -4.074331     -4.846048      7.057656
  H      -1.921085     -7.014498      7.113957
  H      -2.144768     -5.769074      8.363271
  H      -4.405236     -6.547858      8.839122
  H      -4.412057     -7.599347      7.386442
  N      -3.946937     -3.043607      5.427943
  N      -4.172293     -2.143217      6.088336
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.482513833885
  N      -2.643533     -3.513764      2.937462
  C      -1.929973     -4.281964      1.907993
  C      -2.088772     -5.769664      2.162931
  N      -3.485557     -6.075328      2.570140
  C      -4.389686     -6.115699      1.389451
  C      -5.811536     -5.766810      1.801479
  N      -5.786539     -4.636063      2.727499
  Mo     -4.144934     -4.469116      3.892366
  N      -3.771572     -5.913776      5.327169
  C      -3.049106     -7.064366      4.781011
  C      -3.548911     -7.326697      3.369932
  H      -3.230216     -7.987135      5.365493
  H      -1.951206     -6.906207      4.780588
  H      -4.605249     -7.627493      3.416760
  H      -2.969573     -8.136002      2.890723
  H      -6.386983     -5.511828      0.891573
  H      -6.310549     -6.650131      2.250623
  H      -4.032303     -5.351463      0.686101
  H      -4.338597     -7.101587      0.897104
  H      -0.849790     -4.052018      1.919428
  H      -2.300922     -4.016077      0.896282
  H      -1.433409     -6.061907      2.994929
  H      -1.804068     -6.359466      1.274847
  C      -5.570140     -0.119224      1.365046
  C      -4.166899     -0.717207      1.344344
  N      -3.926770     -1.473062      2.576850
  C      -2.573958     -2.070880      2.666358
  C      -1.737744     -1.302855      3.716745
  C      -0.244479     -1.335265      3.479031
  F       0.270797     -2.657917      3.563728
  C      -7.687182     -0.633503      4.418311
  C      -8.118160     -2.039267      4.004900
  N      -6.965661     -2.747514      3.458739
  C      -7.119252     -4.155914      3.082650
  C      -7.774566     -5.051218      4.189933
  C      -6.901469     -4.996684      5.418488
  F      -6.862718     -6.206482      6.132293
  C      -0.480264     -3.482772      7.704582
  C      -0.823663     -4.287828      6.451560
  N      -2.263133     -4.243018      6.138741
  C      -3.197592     -5.345156      6.543885
  C      -2.622221     -6.338005      7.558493
  C      -3.744991     -7.167982      8.152423
  F      -3.209419     -8.229396      8.916074
  H      -5.815444      0.334712      0.393814
  H      -5.669493      0.646996      2.148245
  H      -6.302934     -0.908751      1.586878
  H      -3.406327      0.078875      1.276430
  H      -4.053248     -1.344593      0.432825
  H      -4.585938     -2.260499      2.589795
  H      -2.059886     -1.924228      1.692429
  H      -1.955635     -1.702796      4.715721
  H      -2.051706     -0.247282      3.694270
  H       0.016271     -0.971787      2.471473
  H       0.296077     -0.749031      4.237229
  H      -7.277039     -0.082105      3.558985
  H      -6.902021     -0.685206      5.187963
  H      -8.536899     -0.071936      4.830531
  H      -8.896329     -1.983551      3.224330
  H      -8.579136     -2.547881      4.878199
  H      -6.187788     -2.682405      4.124417
  H      -7.775745     -4.190816      2.192065
  H      -8.803620     -4.709350      4.370970
  H      -7.814514     -6.091870      3.834400
  H      -5.866991     -4.823819      4.997668
  H      -7.161404     -4.223405      6.154154
  H      -0.823807     -2.444158      7.595449
  H       0.607573     -3.476117      7.870102
  H      -0.959527     -3.902679      8.600641
  H      -0.301514     -3.849603      5.589034
  H      -0.451347     -5.324087      6.561277
  H      -2.360949     -4.281036      5.116837
  H      -4.044524     -4.848544      7.056340
  H      -1.888315     -7.016824      7.100281
  H      -2.113787     -5.783097      8.359155
  H      -4.375279     -6.568671      8.827424
  H      -4.378846     -7.609513      7.368541
  N      -4.019073     -3.021416      5.407653
  N      -4.264301     -2.138712      6.064881
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.496463434095
  N      -2.649610     -3.519915      2.931121
  C      -1.942380     -4.285253      1.894779
  C      -2.093228     -5.772337      2.151842
  N      -3.487262     -6.082037      2.568618
  C      -4.401575     -6.121079      1.396112
  C      -5.819048     -5.771540      1.820386
  N      -5.787037     -4.637464      2.742178
  Mo     -4.138947     -4.469072      3.895383
  N      -3.742919     -5.905557      5.318763
  C      -3.027064     -7.061013      4.774390
  C      -3.542614     -7.331963      3.371289
  H      -3.202728     -7.978783      5.368156
  H      -1.929134     -6.905979      4.763126
  H      -4.598658     -7.632141      3.427603
  H      -2.969820     -8.141899      2.885446
  H      -6.400810     -5.517635      0.914020
  H      -6.316693     -6.653265      2.273839
  H      -4.047298     -5.358138      0.689846
  H      -4.352471     -7.106971      0.903427
  H      -0.863465     -4.049617      1.899132
  H      -2.320626     -4.020222      0.885822
  H      -1.432447     -6.064261      2.979484
  H      -1.814357     -6.364726      1.263579
  C      -5.551242     -0.104524      1.358463
  C      -4.148440     -0.701255      1.352516
  N      -3.925701     -1.474553      2.577487
  C      -2.577174     -2.076876      2.667809
  C      -1.736230     -1.323710      3.723163
  C      -0.243446     -1.356220      3.487737
  F       0.273733     -2.678103      3.563811
  C      -7.740659     -0.624279      4.384079
  C      -8.143284     -2.040388      3.980882
  N      -6.975607     -2.741128      3.455539
  C      -7.120607     -4.153936      3.093574
  C      -7.784715     -5.037577      4.199775
  C      -6.930765     -4.981391      5.441646
  F      -6.916147     -6.187506      6.164896
  C      -0.457729     -3.491393      7.729549
  C      -0.789763     -4.291916      6.471221
  N      -2.225494     -4.243374      6.145218
  C      -3.164574     -5.341415      6.541621
  C      -2.595729     -6.345318      7.548482
  C      -3.720795     -7.177006      8.133887
  F      -3.189855     -8.244942      8.891537
  H      -5.782790      0.365783      0.391879
  H      -5.667831      0.645820      2.154196
  H      -6.287201     -0.898838      1.552149
  H      -3.386554      0.095232      1.307411
  H      -4.020037     -1.315145      0.433674
  H      -4.593032     -2.255304      2.578369
  H      -2.065172     -1.930551      1.692461
  H      -1.960462     -1.726337      4.720799
  H      -2.042989     -0.265325      3.709253
  H       0.018806     -0.984178      2.483653
  H       0.295536     -0.773375      4.249632
  H      -7.325682     -0.074327      3.526918
  H      -6.966228     -0.654213      5.165888
  H      -8.603812     -0.070800      4.778878
  H      -8.911279     -2.006956      3.188963
  H      -8.609071     -2.545999      4.853189
  H      -6.205163     -2.657557      4.125799
  H      -7.770580     -4.197291      2.198229
  H      -8.814649     -4.691186      4.367244
  H      -7.826078     -6.080514      3.850799
  H      -5.887926     -4.819674      5.050440
  H      -7.194873     -4.198644      6.166092
  H      -0.800898     -2.452477      7.620740
  H       0.628116     -3.482977      7.909160
  H      -0.945033     -3.913592      8.620316
  H      -0.260765     -3.851441      5.613866
  H      -0.415305     -5.327855      6.580184
  H      -2.305910     -4.276280      5.122661
  H      -4.012707     -4.845381      7.051961
  H      -1.862007     -7.021023      7.085410
  H      -2.086038     -5.798836      8.354064
  H      -4.352266     -6.582011      8.811575
  H      -4.354755     -7.612221      7.346438
  N      -4.086905     -3.004383      5.378973
  N      -4.339957     -2.125360      6.052969
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.508337543974
  N      -2.657940     -3.526162      2.922855
  C      -1.957013     -4.288163      1.879700
  C      -2.098698     -5.775139      2.139254
  N      -3.488901     -6.090006      2.566687
  C      -4.414079     -6.129665      1.403352
  C      -5.827251     -5.781363      1.841787
  N      -5.789403     -4.643438      2.759244
  Mo     -4.133240     -4.471326      3.897976
  N      -3.713284     -5.896044      5.310367
  C      -3.004145     -7.057315      4.768747
  C      -3.534906     -7.337756      3.373347
  H      -3.173948     -7.969094      5.372928
  H      -1.906377     -6.904559      4.746122
  H      -4.590277     -7.637985      3.440510
  H      -2.968246     -8.148504      2.881839
  H      -6.417152     -5.530005      0.939874
  H      -6.320947     -6.662239      2.300761
  H      -4.065471     -5.367751      0.693206
  H      -4.367126     -7.115677      0.910542
  H      -0.879619     -4.045779      1.876152
  H      -2.343848     -4.024366      0.873958
  H      -1.431208     -6.065019      2.962075
  H      -1.825248     -6.369627      1.250651
  C      -5.528259     -0.071744      1.358495
  C      -4.128100     -0.672995      1.363267
  N      -3.924330     -1.469214      2.576690
  C      -2.581490     -2.080812      2.667867
  C      -1.735852     -1.344156      3.728839
  C      -0.243627     -1.382252      3.494587
  F       0.269012     -2.706494      3.561125
  C      -7.790295     -0.617643      4.341461
  C      -8.168928     -2.044242      3.955570
  N      -6.988629     -2.740620      3.452362
  C      -7.124220     -4.158294      3.107091
  C      -7.793914     -5.033095      4.213136
  C      -6.957435     -4.972997      5.466779
  F      -6.964607     -6.175894      6.198667
  C      -0.436153     -3.498663      7.754245
  C      -0.757117     -4.295016      6.490808
  N      -2.189005     -4.241330      6.148766
  C      -3.132756     -5.334322      6.538246
  C      -2.571957     -6.348059      7.539516
  C      -3.700745     -7.180055      8.116140
  F      -3.175277     -8.253779      8.870242
  H      -5.744145      0.419805      0.399035
  H      -5.657351      0.660163      2.169220
  H      -6.270367     -0.867482      1.521564
  H      -3.363002      0.121467      1.343239
  H      -3.987010     -1.270540      0.435365
  H      -4.601818     -2.240755      2.563010
  H      -2.069702     -1.934627      1.692188
  H      -1.967759     -1.749576      4.724192
  H      -2.032878     -0.282469      3.724009
  H       0.020903     -1.002722      2.493849
  H       0.296591     -0.805556      4.260310
  H      -7.371143     -0.073954      3.482509
  H      -7.025732     -0.624437      5.133598
  H      -8.664930     -0.069415      4.717795
  H      -8.927871     -2.034143      3.154235
  H      -8.638949     -2.542286      4.829775
  H      -6.224307     -2.638219      4.125915
  H      -7.768782     -4.212070      2.208005
  H      -8.825433     -4.685950      4.369045
  H      -7.834563     -6.078134      3.870112
  H      -5.906502     -4.819846      5.106340
  H      -7.228651     -4.182185      6.180164
  H      -0.776525     -2.458865      7.644428
  H       0.647373     -3.491547      7.948257
  H      -0.933743     -3.921582      8.639131
  H      -0.218630     -3.853933      5.639589
  H      -0.382752     -5.331076      6.600797
  H      -2.252029     -4.269584      5.124810
  H      -3.982526     -4.838595      7.045588
  H      -1.838026     -7.021485      7.073526
  H      -2.062006     -5.809279      8.350105
  H      -4.333945     -6.587746      8.794586
  H      -4.333673     -7.609897      7.324785
  N      -4.156323     -2.999108      5.343949
  N      -4.397694     -2.136607      6.036605
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.518432904956
  N      -2.666461     -3.530841      2.913002
  C      -1.972391     -4.289150      1.862882
  C      -2.104987     -5.776268      2.125144
  N      -3.490569     -6.096230      2.563903
  C      -4.426770     -6.136935      1.410302
  C      -5.835512     -5.790372      1.863620
  N      -5.792085     -4.648640      2.776830
  Mo     -4.127352     -4.472517      3.899565
  N      -3.683124     -5.883541      5.301756
  C      -2.982428     -7.051918      4.763008
  C      -3.527573     -7.341173      3.374980
  H      -3.147344     -7.957096      5.377765
  H      -1.884732     -6.902111      4.728822
  H      -4.582220     -7.641070      3.453595
  H      -2.967079     -8.153411      2.878958
  H      -6.434487     -5.542130      0.966767
  H      -6.323910     -6.670850      2.328703
  H      -4.085020     -5.375881      0.695913
  H      -4.382947     -7.123079      0.917230
  H      -0.896584     -4.040369      1.850809
  H      -2.368669     -4.026644      0.860682
  H      -1.429851     -6.063014      2.942741
  H      -1.836715     -6.372322      1.235904
  C      -5.507156     -0.045541      1.352409
  C      -4.107550     -0.646651      1.371449
  N      -3.923293     -1.465878      2.572286
  C      -2.584705     -2.083151      2.666840
  C      -1.739174     -1.360291      3.735675
  C      -0.246644     -1.404163      3.506094
  F       0.259626     -2.730966      3.565736
  C      -7.837918     -0.612156      4.302130
  C      -8.193697     -2.048497      3.933139
  N      -7.002029     -2.739779      3.450431
  C      -7.127548     -4.161658      3.121646
  C      -7.800802     -5.030319      4.228256
  C      -6.980944     -4.966521      5.492693
  F      -7.009550     -6.167206      6.231082
  C      -0.410646     -3.510216      7.779841
  C      -0.721442     -4.301813      6.510958
  N      -2.148964     -4.239372      6.150804
  C      -3.100509     -5.325172      6.533727
  C      -2.551583     -6.349848      7.530484
  C      -3.687911     -7.178043      8.097195
  F      -3.172393     -8.258161      8.848833
  H      -5.704799      0.467642      0.400501
  H      -5.652950      0.666343      2.177820
  H      -6.253139     -0.844221      1.481074
  H      -3.343031      0.148596      1.379579
  H      -3.948232     -1.226651      0.435214
  H      -4.608046     -2.230384      2.542219
  H      -2.070431     -1.936821      1.692301
  H      -1.980983     -1.767800      4.728018
  H      -2.028053     -0.296029      3.738079
  H       0.022501     -1.018727      2.508832
  H       0.293306     -0.833209      4.276369
  H      -7.416138     -0.074445      3.440874
  H      -7.082583     -0.596775      5.103021
  H      -8.723592     -0.070271      4.661480
  H      -8.944739     -2.060330      3.124263
  H      -8.666842     -2.539568      4.809645
  H      -6.243252     -2.619439      4.126233
  H      -7.768167     -4.225988      2.220082
  H      -8.834377     -4.684854      4.374526
  H      -7.839507     -6.076906      3.889555
  H      -5.922136     -4.819822      5.162778
  H      -7.261288     -4.169270      6.195769
  H      -0.744479     -2.468435      7.668463
  H       0.670267     -3.509045      7.988193
  H      -0.921166     -3.932173      8.657934
  H      -0.170549     -3.861677      5.667257
  H      -0.351286     -5.339201      6.622494
  H      -2.195956     -4.262489      5.124844
  H      -3.950833     -4.827823      7.038174
  H      -1.818936     -7.023543      7.062942
  H      -2.040988     -5.820326      8.346806
  H      -4.321659     -6.585413      8.774870
  H      -4.319800     -7.600808      7.301115
  N      -4.219937     -3.001085      5.304964
  N      -4.440470     -2.148984      6.024586
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.526788546101
  N      -2.676827     -3.533830      2.900339
  C      -1.989765     -4.289010      1.843543
  C      -2.112199     -5.776409      2.109557
  N      -3.492364     -6.102145      2.560603
  C      -4.440128     -6.145657      1.417421
  C      -5.844629     -5.802771      1.886476
  N      -5.797030     -4.656740      2.795065
  Mo     -4.122964     -4.473702      3.900096
  N      -3.652138     -5.868955      5.293779
  C      -2.960777     -7.045289      4.758018
  C      -3.519545     -7.343596      3.377143
  H      -3.121039     -7.943329      5.383623
  H      -1.863281     -6.898239      4.711963
  H      -4.573143     -7.643747      3.467758
  H      -2.964498     -8.157646      2.877984
  H      -6.454103     -5.559441      0.995330
  H      -6.325192     -6.683611      2.358762
  H      -4.107354     -5.385168      0.698182
  H      -4.399262     -7.132132      0.924474
  H      -0.915690     -4.033648      1.822086
  H      -2.396452     -4.028846      0.845069
  H      -1.428497     -6.058156      2.921741
  H      -1.848480     -6.373768      1.219667
  C      -5.483711     -0.010526      1.348172
  C      -4.084818     -0.612261      1.380607
  N      -3.921772     -1.459500      2.564473
  C      -2.587711     -2.083562      2.663773
  C      -1.743977     -1.374781      3.741734
  C      -0.251049     -1.428867      3.519039
  F       0.243444     -2.760500      3.573145
  C      -7.885115     -0.609833      4.258390
  C      -8.220637     -2.055847      3.910509
  N      -7.018742     -2.742620      3.448320
  C      -7.133147     -4.168682      3.137496
  C      -7.806902     -5.032854      4.246150
  C      -7.002596     -4.964424      5.520545
  F      -7.051588     -6.163529      6.264155
  C      -0.383214     -3.524471      7.805498
  C      -0.684075     -4.310402      6.530709
  N      -2.106471     -4.236415      6.151654
  C      -3.068033     -5.313345      6.529054
  C      -2.533150     -6.348724      7.522532
  C      -3.679307     -7.170056      8.079377
  F      -3.176552     -8.256570      8.830713
  H      -5.660520      0.529524      0.407126
  H      -5.647088      0.676850      2.190782
  H      -6.233818     -0.811146      1.436467
  H      -3.321738      0.183368      1.422083
  H      -3.905252     -1.170098      0.434435
  H      -4.613299     -2.216560      2.514437
  H      -2.068089     -1.936698      1.691940
  H      -1.997421     -1.783731      4.730521
  H      -2.023450     -0.307774      3.750254
  H       0.025394     -1.039463      2.525292
  H       0.289635     -0.865473      4.294432
  H      -7.461833     -0.081041      3.392313
  H      -7.137932     -0.571432      5.066189
  H      -8.780576     -0.073007      4.600858
  H      -8.965228     -2.089959      3.096107
  H      -8.695825     -2.537693      4.791135
  H      -6.264939     -2.603606      4.125434
  H      -7.771338     -4.245311      2.234864
  H      -8.843219     -4.691908      4.384416
  H      -7.841652     -6.080772      3.910881
  H      -5.936941     -4.821836      5.220487
  H      -7.294225     -4.162127      6.213659
  H      -0.707899     -2.479960      7.692539
  H       0.694819     -3.532508      8.028310
  H      -0.908596     -3.944424      8.675893
  H      -0.118783     -3.872145      5.695673
  H      -0.321180     -5.350123      6.643702
  H      -2.139101     -4.254101      5.123986
  H      -3.917774     -4.812883      7.030906
  H      -1.802693     -7.024666      7.054869
  H      -2.021894     -5.828831      8.344671
  H      -4.312867     -6.574481      8.754685
  H      -4.310072     -7.585574      7.278526
  N      -4.278050     -3.009306      5.264579
  N      -4.467990     -2.168397      6.008290
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.533529602963
  N      -2.688238     -3.535165      2.884383
  C      -2.008597     -4.288432      1.821523
  C      -2.120349     -5.775969      2.092801
  N      -3.494507     -6.107491      2.556827
  C      -4.454261     -6.155451      1.424600
  C      -5.854581     -5.817674      1.909894
  N      -5.803728     -4.666752      2.813095
  Mo     -4.120000     -4.473841      3.899079
  N      -3.620942     -5.852237      5.286623
  C      -2.940635     -7.037435      4.753918
  C      -3.512142     -7.344527      3.379904
  H      -3.097418     -7.927928      5.390275
  H      -1.843328     -6.893882      4.696072
  H      -4.564577     -7.644927      3.482508
  H      -2.962023     -8.161033      2.879228
  H      -6.475802     -5.581234      1.024980
  H      -6.325025     -6.699351      2.390658
  H      -4.132112     -5.395508      0.699917
  H      -4.416245     -7.142578      0.932359
  H      -0.936333     -4.026813      1.789737
  H      -2.426413     -4.032008      0.826772
  H      -1.427645     -6.050986      2.899672
  H      -1.860624     -6.374778      1.202485
  C      -5.457638      0.027541      1.341287
  C      -4.058589     -0.572489      1.390258
  N      -3.919591     -1.453440      2.551628
  C      -2.589526     -2.082942      2.657941
  C      -1.750851     -1.387276      3.747034
  C      -0.256881     -1.452627      3.535451
  F       0.224777     -2.789444      3.585807
  C      -7.934086     -0.611462      4.215458
  C      -8.250407     -2.066513      3.889090
  N      -7.038474     -2.747739      3.446894
  C      -7.140334     -4.177515      3.153662
  C      -7.812327     -5.038399      4.265511
  C      -7.023047     -4.964905      5.549611
  F      -7.091673     -6.163197      6.296853
  C      -0.351334     -3.543001      7.830514
  C      -0.644216     -4.321524      6.549208
  N      -2.060949     -4.233031      6.152110
  C      -3.035138     -5.299114      6.524539
  C      -2.516822     -6.345646      7.515325
  C      -3.675002     -7.156723      8.062684
  F      -3.187874     -8.249536      8.815442
  H      -5.609234      0.600892      0.415635
  H      -5.644731      0.683507      2.203750
  H      -6.209929     -0.775180      1.378547
  H      -3.300097      0.224292      1.473952
  H      -3.852476     -1.101438      0.432837
  H      -4.615737     -2.203879      2.475926
  H      -2.061392     -1.934349      1.690581
  H      -2.017834     -1.797347      4.731529
  H      -2.021418     -0.317790      3.760097
  H       0.030044     -1.060361      2.545757
  H       0.282980     -0.897254      4.317258
  H      -7.509860     -0.092155      3.343989
  H      -7.194690     -0.550635      5.029093
  H      -8.838728     -0.079688      4.541665
  H      -8.989234     -2.122038      3.070401
  H      -8.726958     -2.539263      4.774094
  H      -6.290370     -2.590147      4.125653
  H      -7.777349     -4.267524      2.251152
  H      -8.852051     -4.704429      4.396718
  H      -7.841145     -6.087420      3.932754
  H      -5.951743     -4.824302      5.278249
  H      -7.328025     -4.158883      6.233031
  H      -0.664334     -2.494986      7.717079
  H       0.723725     -3.563439      8.066732
  H      -0.892197     -3.960281      8.692799
  H      -0.063949     -3.885551      5.723410
  H      -0.291529     -5.364626      6.662248
  H      -2.081511     -4.244770      5.123306
  H      -3.882239     -4.793364      7.024719
  H      -1.790059     -7.026071      7.048465
  H      -2.004380     -5.836159      8.343275
  H      -4.307129     -6.555572      8.734439
  H      -4.305054     -7.564696      7.257378
  N      -4.328341     -3.018191      5.226100
  N      -4.483432     -2.182814      5.989226
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.538953504003
  N      -2.697576     -3.535394      2.865772
  C      -2.025353     -4.289019      1.798409
  C      -2.127041     -5.776242      2.076563
  N      -3.495359     -6.112240      2.553016
  C      -4.467196     -6.165891      1.431819
  C      -5.863116     -5.833698      1.933646
  N      -5.809177     -4.677214      2.830711
  Mo     -4.115790     -4.472369      3.897063
  N      -3.590196     -5.834988      5.280170
  C      -2.922867     -7.029568      4.751189
  C      -3.505654     -7.344050      3.383292
  H      -3.078726     -7.912400      5.397503
  H      -1.825593     -6.890987      4.682868
  H      -4.557156     -7.643825      3.496770
  H      -2.960260     -8.163845      2.882718
  H      -6.496872     -5.605893      1.055281
  H      -6.321929     -6.716257      2.424004
  H      -4.156611     -5.406714      0.701220
  H      -4.432143     -7.154002      0.940883
  H      -0.954901     -4.021724      1.755531
  H      -2.454373     -4.038054      0.807082
  H      -1.426064     -6.043537      2.878890
  H      -1.870616     -6.376963      1.186283
  C      -5.432847      0.065209      1.339264
  C      -4.033116     -0.531281      1.402632
  N      -3.916093     -1.450230      2.535407
  C      -2.588451     -2.082527      2.647456
  C      -1.755416     -1.397195      3.746227
  C      -0.260284     -1.470162      3.544518
  F       0.213781     -2.810399      3.590440
  C      -7.986265     -0.617601      4.176888
  C      -8.281589     -2.080569      3.868047
  N      -7.058238     -2.753397      3.446152
  C      -7.146211     -4.185939      3.168013
  C      -7.816595     -5.044473      4.282896
  C      -7.043913     -4.965941      5.577939
  F      -7.133784     -6.164168      6.327712
  C      -0.316040     -3.567843      7.857198
  C      -0.603160     -4.335956      6.568166
  N      -2.013634     -4.229700      6.154044
  C      -3.003594     -5.282655      6.520317
  C      -2.505679     -6.340547      7.509510
  C      -3.677904     -7.138246      8.047314
  F      -3.208873     -8.236356      8.804265
  H      -5.559745      0.676562      0.434388
  H      -5.645284      0.684220      2.222938
  H      -6.184680     -0.738581      1.320195
  H      -3.282359      0.266724      1.533035
  H      -3.798219     -1.025618      0.433351
  H      -4.614617     -2.194649      2.430165
  H      -2.051631     -1.931051      1.684692
  H      -2.033704     -1.808652      4.726774
  H      -2.019601     -0.325962      3.762710
  H       0.035275     -1.074692      2.558570
  H       0.277875     -0.921406      4.332197
  H      -7.560666     -0.105587      3.301780
  H      -7.255991     -0.536010      4.997005
  H      -8.900728     -0.092707      4.486937
  H      -9.013520     -2.155645      3.044551
  H      -8.760007     -2.546980      4.755605
  H      -6.318451     -2.579361      4.129574
  H      -7.782039     -4.289313      2.265761
  H      -8.860343     -4.719183      4.405828
  H      -7.837575     -6.094435      3.951983
  H      -5.967908     -4.825953      5.335004
  H      -7.364907     -4.157233      6.251208
  H      -0.614940     -2.515537      7.745498
  H       0.755895     -3.603659      8.105720
  H      -0.872545     -3.982493      8.710870
  H      -0.007921     -3.901893      5.752208
  H      -0.263201     -5.383454      6.678754
  H      -2.023310     -4.234757      5.125283
  H      -3.846676     -4.769033      7.018419
  H      -1.783548     -7.027548      7.045221
  H      -1.992460     -5.841468      8.343292
  H      -4.308140     -6.529055      8.713629
  H      -4.306879     -7.539438      7.237823
  N      -4.371445     -3.023068      5.192204
  N      -4.489441     -2.189129      5.967197
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.543300340004
  N      -2.702783     -3.532602      2.843818
  C      -2.037406     -4.289398      1.774581
  C      -2.130396     -5.776056      2.060601
  N      -3.493330     -6.114693      2.548190
  C      -4.478269     -6.174808      1.438789
  C      -5.868898     -5.848400      1.959170
  N      -5.811146     -4.686311      2.850543
  Mo     -4.106311     -4.467806      3.893821
  N      -3.558415     -5.818233      5.272765
  C      -2.904891     -7.021308      4.748055
  C      -3.498244     -7.340731      3.385722
  H      -3.062298     -7.897279      5.402510
  H      -1.807415     -6.888981      4.670864
  H      -4.549020     -7.639099      3.509221
  H      -2.957910     -8.164080      2.885618
  H      -6.516695     -5.630285      1.088502
  H      -6.314368     -6.732124      2.459731
  H      -4.180602     -5.416384      0.701962
  H      -4.446859     -7.163984      0.949231
  H      -0.968935     -4.016703      1.719899
  H      -2.477754     -4.045538      0.786520
  H      -1.422508     -6.035642      2.859312
  H      -1.876715     -6.378932      1.170728
  C      -5.414764      0.098243      1.335088
  C      -4.013398     -0.492046      1.409667
  N      -3.913777     -1.449022      2.510613
  C      -2.586700     -2.080875      2.628121
  C      -1.761323     -1.401912      3.735544
  C      -0.265107     -1.482149      3.546176
  F       0.201354     -2.825481      3.592507
  C      -8.034997     -0.626691      4.147363
  C      -8.308219     -2.096031      3.850583
  N      -7.072992     -2.758865      3.448111
  C      -7.148546     -4.192767      3.182609
  C      -7.817388     -5.049706      4.300260
  C      -7.062162     -4.965709      5.606637
  F      -7.173760     -6.164231      6.357422
  C      -0.279910     -3.602476      7.891979
  C      -0.560733     -4.355188      6.592375
  N      -1.963577     -4.227444      6.159642
  C      -2.973715     -5.264572      6.514869
  C      -2.502441     -6.334425      7.504199
  C      -3.691480     -7.115684      8.029854
  F      -3.244359     -8.217905      8.794170
  H      -5.521356      0.746926      0.453888
  H      -5.650951      0.679393      2.238165
  H      -6.162765     -0.706010      1.262338
  H      -3.273455      0.307657      1.585330
  H      -3.750047     -0.950360      0.430038
  H      -4.612511     -2.187813      2.374337
  H      -2.041173     -1.927363      1.669850
  H      -2.051218     -1.813045      4.712848
  H      -2.020096     -0.329264      3.751888
  H       0.040602     -1.086441      2.563383
  H       0.269709     -0.937992      4.339255
  H      -7.607840     -0.118973      3.270812
  H      -7.314771     -0.527308      4.974437
  H      -8.959423     -0.110378      4.442280
  H      -9.032463     -2.187561      3.021864
  H      -8.788983     -2.559307      4.738671
  H      -6.342899     -2.573289      4.138737
  H      -7.783858     -4.308450      2.281014
  H      -8.865480     -4.734798      4.414526
  H      -7.828872     -6.100572      3.971229
  H      -5.983116     -4.825547      5.391071
  H      -7.400792     -4.155315      6.269433
  H      -0.562614     -2.545186      7.785469
  H       0.788104     -3.656338      8.153734
  H      -0.853472     -4.016084      8.734825
  H       0.050845     -3.921078      5.788507
  H      -0.235354     -5.407930      6.696859
  H      -1.961231     -4.223757      5.131399
  H      -3.812413     -4.740412      7.008586
  H      -1.785123     -7.029945      7.045444
  H      -1.990435     -5.845872      8.344876
  H      -4.320577     -6.496353      8.687842
  H      -4.317407     -7.510784      7.215165
  N      -4.405872     -3.019682      5.162859
  N      -4.499445     -2.197351      5.956560
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.547491075748
  N      -2.706908     -3.526522      2.814860
  C      -2.049238     -4.288386      1.744415
  C      -2.132740     -5.774460      2.040465
  N      -3.489740     -6.115536      2.540882
  C      -4.489225     -6.184147      1.444920
  C      -5.874050     -5.865920      1.986455
  N      -5.813104     -4.698109      2.872427
  Mo     -4.093839     -4.460317      3.886585
  N      -3.525129     -5.800487      5.264160
  C      -2.884681     -7.011916      4.744234
  C      -3.488000     -7.335666      3.386927
  H      -3.045225     -7.881999      5.405332
  H      -1.786719     -6.887208      4.659594
  H      -4.537723     -7.633295      3.520710
  H      -2.952488     -8.162431      2.887364
  H      -6.538285     -5.659665      1.125392
  H      -6.302585     -6.751470      2.498379
  H      -4.207199     -5.426103      0.701531
  H      -4.460406     -7.174474      0.957230
  H      -0.983094     -4.010185      1.675806
  H      -2.502572     -4.053623      0.759991
  H      -1.417538     -6.025305      2.835365
  H      -1.882295     -6.380252      1.151540
  C      -5.398626      0.136445      1.331789
  C      -3.994592     -0.445614      1.415608
  N      -3.911232     -1.444599      2.478666
  C      -2.585428     -2.076264      2.601775
  C      -1.769928     -1.403138      3.719575
  C      -0.272535     -1.494975      3.548748
  F       0.180869     -2.842779      3.600120
  C      -8.082630     -0.639191      4.115087
  C      -8.333856     -2.115316      3.834449
  N      -7.087692     -2.768395      3.449498
  C      -7.151601     -4.204232      3.199787
  C      -7.815737     -5.058274      4.322845
  C      -7.075462     -4.964602      5.638286
  F      -7.204050     -6.162162      6.389739
  C      -0.242492     -3.647719      7.930786
  C      -0.517305     -4.381729      6.619253
  N      -1.911206     -4.228515      6.167540
  C      -2.945170     -5.245788      6.508953
  C      -2.505206     -6.325624      7.502882
  C      -3.712963     -7.087297      8.014466
  F      -3.291589     -8.190653      8.791585
  H      -5.487366      0.825273      0.479628
  H      -5.659693      0.674566      2.254284
  H      -6.139272     -0.667645      1.202495
  H      -3.268194      0.354762      1.639278
  H      -3.701762     -0.862829      0.425945
  H      -4.608308     -2.177118      2.307275
  H      -2.030175     -1.920892      1.648875
  H      -2.074931     -1.812904      4.692889
  H      -2.021070     -0.328573      3.733708
  H       0.048788     -1.101846      2.569952
  H       0.257110     -0.956190      4.348814
  H      -7.656816     -0.137523      3.234726
  H      -7.370275     -0.520051      4.946312
  H      -9.016078     -0.131532      4.396322
  H      -9.052263     -2.225643      3.002993
  H      -8.814305     -2.573711      4.725270
  H      -6.365821     -2.571170      4.145347
  H      -7.788559     -4.334195      2.301040
  H      -8.868460     -4.756556      4.430475
  H      -7.815484     -6.110734      3.998488
  H      -5.994736     -4.823118      5.445743
  H      -7.431094     -4.152677      6.290261
  H      -0.506507     -2.584927      7.831658
  H       0.820748     -3.722280      8.206208
  H      -0.834157     -4.060321      8.761428
  H       0.111754     -3.947267      5.828946
  H      -0.208484     -5.440322      6.715225
  H      -1.896732     -4.214166      5.139463
  H      -3.779036     -4.707595      6.994658
  H      -1.792381     -7.031934      7.054009
  H      -1.996936     -5.846201      8.351106
  H      -4.342564     -6.455099      8.659579
  H      -4.332963     -7.479130      7.193808
  N      -4.425985     -3.006965      5.137325
  N      -4.512692     -2.196484      5.945926
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.550504964162
  N      -2.710078     -3.525174      2.784833
  C      -2.061001     -4.292579      1.716198
  C      -2.133884     -5.775979      2.027058
  N      -3.485359     -6.118097      2.534673
  C      -4.495736     -6.192773      1.451337
  C      -5.874172     -5.884854      2.012803
  N      -5.811699     -4.711211      2.889607
  Mo     -4.080408     -4.457185      3.873838
  N      -3.494379     -5.781106      5.252883
  C      -2.868108     -6.999545      4.740541
  C      -3.482568     -7.328753      3.390564
  H      -3.031931     -7.862554      5.409708
  H      -1.769753     -6.883159      4.647553
  H      -4.532218     -7.621834      3.534790
  H      -2.954187     -8.161747      2.893766
  H      -6.554712     -5.692860      1.161244
  H      -6.284181     -6.771958      2.537059
  H      -4.228523     -5.433833      0.703324
  H      -4.468602     -7.183556      0.964054
  H      -0.997540     -4.008485      1.632993
  H      -2.527479     -4.069930      0.735057
  H      -1.414225     -6.014969      2.821535
  H      -1.882939     -6.387165      1.141806
  C      -5.384990      0.179659      1.356074
  C      -3.979971     -0.399655      1.438188
  N      -3.908906     -1.444843      2.455460
  C      -2.584192     -2.077024      2.577371
  C      -1.772990     -1.411802      3.702428
  C      -0.275579     -1.515619      3.542500
  F       0.164556     -2.868191      3.594318
  C      -8.125581     -0.654317      4.078457
  C      -8.354094     -2.137481      3.817993
  N      -7.097679     -2.779975      3.448172
  C      -7.150083     -4.217182      3.213180
  C      -7.809346     -5.069208      4.340786
  C      -7.083210     -4.967396      5.664484
  F      -7.228630     -6.164567      6.415505
  C      -0.210385     -3.685716      7.960722
  C      -0.477675     -4.402429      6.638098
  N      -1.862341     -4.226323      6.167419
  C      -2.920587     -5.221332      6.497352
  C      -2.513763     -6.307482      7.499455
  C      -3.740683     -7.046915      7.997973
  F      -3.346708     -8.147896      8.792884
  H      -5.459391      0.912114      0.539625
  H      -5.663545      0.669870      2.299855
  H      -6.120740     -0.618155      1.170823
  H      -3.264313      0.395793      1.709987
  H      -3.664254     -0.770528      0.437041
  H      -4.604665     -2.168824      2.248081
  H      -2.022868     -1.917960      1.628080
  H      -2.088347     -1.821277      4.672491
  H      -2.015959     -0.335241      3.717183
  H       0.056556     -1.123644      2.566821
  H       0.252981     -0.983562      4.347727
  H      -7.705392     -0.160145      3.191369
  H      -7.418130     -0.512842      4.910409
  H      -9.067456     -0.156205      4.348813
  H      -9.068868     -2.268822      2.986441
  H      -8.831394     -2.589686      4.713742
  H      -6.382794     -2.571614      4.148164
  H      -7.789191     -4.360780      2.317748
  H      -8.866442     -4.780821      4.442946
  H      -7.797841     -6.122793      4.019846
  H      -6.001610     -4.824452      5.494092
  H      -7.454713     -4.154408      6.306247
  H      -0.456808     -2.618093      7.868267
  H       0.847660     -3.779757      8.249851
  H      -0.819800     -4.096811      8.779188
  H       0.168159     -3.967941      5.861161
  H      -0.184142     -5.466125      6.726255
  H      -1.834854     -4.203989      5.139767
  H      -3.749081     -4.666897      6.972628
  H      -1.805601     -7.026408      7.063589
  H      -2.010160     -5.834463      8.354172
  H      -4.371099     -6.398932      8.626463
  H      -4.353647     -7.438758      7.172119
  N      -4.449728     -2.998929      5.101535
  N      -4.541915     -2.214804      5.936894
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.550909715754
  N      -2.716590     -3.524944      2.772012
  C      -2.068813     -4.295826      1.705390
  C      -2.136241     -5.777510      2.024745
  N      -3.487163     -6.121116      2.531608
  C      -4.500870     -6.196512      1.451271
  C      -5.878152     -5.898487      2.021113
  N      -5.817688     -4.722777      2.895546
  Mo     -4.081130     -4.460313      3.866992
  N      -3.488137     -5.778335      5.248925
  C      -2.866047     -6.999183      4.738930
  C      -3.485363     -7.329333      3.391356
  H      -3.031755     -7.860689      5.409935
  H      -1.767322     -6.886896      4.643245
  H      -4.535117     -7.620520      3.539225
  H      -2.959843     -8.164874      2.895294
  H      -6.566386     -5.714256      1.173921
  H      -6.277082     -6.788181      2.549712
  H      -4.240980     -5.433414      0.704790
  H      -4.471180     -7.185620      0.960219
  H      -1.006493     -4.008940      1.616279
  H      -2.540033     -4.080335      0.724730
  H      -1.417073     -6.009406      2.821875
  H      -1.881414     -6.392178      1.142772
  C      -5.345859      0.223652      1.336145
  C      -3.945716     -0.364219      1.438441
  N      -3.903737     -1.438387      2.426859
  C      -2.584230     -2.077333      2.565165
  C      -1.783248     -1.413203      3.698327
  C      -0.284744     -1.530281      3.560805
  F       0.143599     -2.886601      3.627064
  C      -8.153337     -0.678309      4.100736
  C      -8.370228     -2.162480      3.836161
  N      -7.109531     -2.794975      3.462333
  C      -7.156320     -4.231572      3.222894
  C      -7.807875     -5.089274      4.350371
  C      -7.082733     -4.984072      5.675006
  F      -7.228244     -6.182948      6.423217
  C      -0.201815     -3.694892      7.958098
  C      -0.469562     -4.407158      6.633205
  N      -1.852785     -4.226378      6.159673
  C      -2.918696     -5.212168      6.491160
  C      -2.521722     -6.293305      7.503183
  C      -3.753424     -7.026631      7.998504
  F      -3.366672     -8.117072      8.812150
  H      -5.394337      0.983637      0.542869
  H      -5.647712      0.684913      2.287552
  H      -6.079641     -0.563932      1.104350
  H      -3.235494      0.421305      1.750956
  H      -3.603808     -0.707529      0.435834
  H      -4.597580     -2.152999      2.184352
  H      -2.010450     -1.921410      1.622429
  H      -2.115299     -1.815329      4.665710
  H      -2.017290     -0.334402      3.704276
  H       0.065070     -1.146600      2.587811
  H       0.236352     -0.997999      4.370903
  H      -7.740069     -0.178155      3.213666
  H      -7.444807     -0.533470      4.931387
  H      -9.098759     -0.188576      4.374916
  H      -9.086231     -2.297222      3.006118
  H      -8.842013     -2.620926      4.731782
  H      -6.395602     -2.587250      4.164285
  H      -7.799022     -4.375927      2.330058
  H      -8.867689     -4.811182      4.454136
  H      -7.787513     -6.142506      4.028093
  H      -6.001794     -4.837058      5.506125
  H      -7.459868     -4.172471      6.315135
  H      -0.442994     -2.625752      7.867507
  H       0.855386     -3.794571      8.249255
  H      -0.814738     -4.104898      8.774664
  H       0.178530     -3.972076      5.858173
  H      -0.179402     -5.472223      6.718212
  H      -1.824381     -4.202095      5.132439
  H      -3.745290     -4.649391      6.958938
  H      -1.811582     -7.016763      7.077747
  H      -2.023485     -5.815675      8.358729
  H      -4.390355     -6.370432      8.611956
  H      -4.358047     -7.429753      7.171788
  N      -4.463007     -2.996510      5.091393
  N      -4.485246     -2.118413      5.832536
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.552132411372
  N      -2.724892     -3.527082      2.752185
  C      -2.078467     -4.303551      1.686880
  C      -2.140889     -5.783567      2.018858
  N      -3.492747     -6.127500      2.526243
  C      -4.509597     -6.203703      1.447184
  C      -5.887358     -5.915466      2.024322
  N      -5.828536     -4.735313      2.895010
  Mo     -4.086527     -4.463697      3.854157
  N      -3.486870     -5.772888      5.242965
  C      -2.868803     -6.999436      4.738001
  C      -3.492517     -7.333494      3.392050
  H      -3.037422     -7.857540      5.412911
  H      -1.769635     -6.892734      4.640136
  H      -4.542124     -7.622497      3.543993
  H      -2.969752     -8.172399      2.898335
  H      -6.583453     -5.741227      1.181408
  H      -6.274311     -6.806804      2.558966
  H      -4.256809     -5.435998      0.703126
  H      -4.476467     -7.190657      0.951850
  H      -1.017173     -4.014966      1.590224
  H      -2.554888     -4.097213      0.706569
  H      -1.422567     -6.005543      2.819468
  H      -1.881468     -6.404350      1.142349
  C      -5.272135      0.282502      1.292046
  C      -3.882416     -0.320605      1.436547
  N      -3.889467     -1.433807      2.382065
  C      -2.578738     -2.080734      2.549607
  C      -1.795724     -1.418971      3.697244
  C      -0.295568     -1.550497      3.593533
  F       0.119359     -2.910015      3.676378
  C      -8.191806     -0.714009      4.155627
  C      -8.391177     -2.197380      3.872942
  N      -7.125728     -2.812272      3.484816
  C      -7.166029     -4.246786      3.231874
  C      -7.803976     -5.113168      4.359385
  C      -7.073022     -5.001095      5.681011
  F      -7.212535     -6.200577      6.428488
  C      -0.199372     -3.687809      7.935554
  C      -0.467717     -4.401604      6.611675
  N      -1.850087     -4.220598      6.137079
  C      -2.920732     -5.195488      6.479904
  C      -2.530574     -6.264503      7.508031
  C      -3.765009     -6.993281      8.002802
  F      -3.383192     -8.063152      8.845410
  H      -5.275343      1.079770      0.534800
  H      -5.617099      0.702515      2.247556
  H      -5.998489     -0.486303      0.986470
  H      -3.184189      0.447503      1.812608
  H      -3.494694     -0.625563      0.438150
  H      -4.574662     -2.135875      2.084222
  H      -1.984992     -1.929129      1.618192
  H      -2.152455     -1.813539      4.659018
  H      -2.019082     -0.337944      3.692959
  H       0.079388     -1.175167      2.626766
  H       0.212211     -1.018890      4.412380
  H      -7.791773     -0.196780      3.273062
  H      -7.479928     -0.570727      4.983516
  H      -9.141781     -0.240547      4.442039
  H      -9.110719     -2.331389      3.046017
  H      -8.851983     -2.671906      4.765869
  H      -6.411837     -2.609276      4.187616
  H      -7.815390     -4.388703      2.343491
  H      -8.866671     -4.848885      4.469088
  H      -7.772296     -6.165469      4.035197
  H      -5.993689     -4.848781      5.506453
  H      -7.453810     -4.189921      6.319467
  H      -0.436541     -2.618000      7.842532
  H       0.857052     -3.790598      8.228077
  H      -0.814479     -4.093934      8.752175
  H       0.180345     -3.967556      5.836080
  H      -0.178235     -5.466908      6.697316
  H      -1.825732     -4.197243      5.110036
  H      -3.745006     -4.621911      6.938340
  H      -1.816058     -6.992196      7.097368
  H      -2.039948     -5.776270      8.361931
  H      -4.413525     -6.327253      8.593013
  H      -4.356347     -7.418208      7.177456
  N      -4.470678     -2.990737      5.076522
  N      -4.528559     -2.133605      5.840473
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.553562723819
  N      -2.724286     -3.544109      2.715422
  C      -2.089684     -4.330002      1.645558
  C      -2.139309     -5.806958      2.004378
  N      -3.491358     -6.150544      2.521227
  C      -4.511980     -6.239337      1.443158
  C      -5.890717     -5.959182      2.025529
  N      -5.834889     -4.762700      2.879071
  Mo     -4.088365     -4.470935      3.827078
  N      -3.486902     -5.761144      5.235543
  C      -2.867319     -6.997862      4.748939
  C      -3.489226     -7.348980      3.404028
  H      -3.040941     -7.846970      5.434290
  H      -1.767449     -6.896269      4.653862
  H      -4.537640     -7.638958      3.559571
  H      -2.964638     -8.193126      2.920753
  H      -6.596310     -5.807739      1.186107
  H      -6.261883     -6.846713      2.577093
  H      -4.269085     -5.471187      0.696564
  H      -4.472029     -7.227311      0.950124
  H      -1.031130     -4.038749      1.527696
  H      -2.582054     -4.140611      0.669500
  H      -1.418404     -6.007951      2.808016
  H      -1.875749     -6.441565      1.138803
  C      -5.250456      0.358350      1.470038
  C      -3.861885     -0.259397      1.555338
  N      -3.868179     -1.446665      2.404642
  C      -2.558345     -2.098812      2.536566
  C      -1.747505     -1.458118      3.676735
  C      -0.250353     -1.581269      3.527792
  F       0.172499     -2.940229      3.558627
  C      -8.221901     -0.740560      4.099578
  C      -8.410812     -2.231282      3.848764
  N      -7.143257     -2.840818      3.461067
  C      -7.172347     -4.278443      3.220680
  C      -7.792701     -5.142746      4.359739
  C      -7.055479     -5.002780      5.676580
  F      -7.191414     -6.190440      6.441966
  C      -0.209124     -3.666113      7.910303
  C      -0.473445     -4.392678      6.592562
  N      -1.850501     -4.209987      6.105981
  C      -2.932362     -5.162713      6.465204
  C      -2.561833     -6.209071      7.523963
  C      -3.804786     -6.928231      8.010503
  F      -3.439469     -7.959308      8.906764
  H      -5.252123      1.220982      0.788428
  H      -5.588796      0.694860      2.460675
  H      -5.981726     -0.375990      1.099151
  H      -3.160575      0.473195      1.991125
  H      -3.477172     -0.479353      0.533524
  H      -4.546037     -2.129227      2.049891
  H      -1.978075     -1.937528      1.597246
  H      -2.076855     -1.873315      4.639536
  H      -1.972061     -0.377646      3.699858
  H       0.096174     -1.177099      2.562199
  H       0.278360     -1.071157      4.346919
  H      -7.840980     -0.236389      3.200660
  H      -7.499592     -0.573828      4.913654
  H      -9.172414     -0.271069      4.390206
  H      -9.137168     -2.390051      3.032498
  H      -8.859090     -2.691669      4.755311
  H      -6.431089     -2.628823      4.161600
  H      -7.828105     -4.434118      2.339277
  H      -8.859507     -4.897822      4.473563
  H      -7.743969     -6.197790      4.047170
  H      -5.977498     -4.848876      5.494375
  H      -7.440604     -4.180880      6.298521
  H      -0.434231     -2.595079      7.802538
  H       0.843716     -3.775952      8.212610
  H      -0.834389     -4.055783      8.726811
  H       0.180690     -3.969401      5.816821
  H      -0.189536     -5.458747      6.689970
  H      -1.827138     -4.192968      5.077703
  H      -3.754812     -4.569275      6.900768
  H      -1.838619     -6.944860      7.143638
  H      -2.088921     -5.702256      8.376819
  H      -4.476430     -6.245098      8.553308
  H      -4.367256     -7.392214      7.186152
  N      -4.478294     -2.977480      5.034193
  N      -4.576790     -2.127974      5.803043
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.554552000922
  N      -2.712960     -3.549345      2.705590
  C      -2.081078     -4.345338      1.638469
  C      -2.135497     -5.819151      2.009678
  N      -3.492803     -6.155599      2.523451
  C      -4.514108     -6.244987      1.442773
  C      -5.893833     -5.969550      2.027994
  N      -5.839411     -4.766550      2.876667
  Mo     -4.088129     -4.468079      3.820117
  N      -3.491831     -5.754195      5.235036
  C      -2.873504     -6.996676      4.756564
  C      -3.494572     -7.353590      3.411404
  H      -3.052457     -7.841097      5.446499
  H      -1.773131     -6.900168      4.664130
  H      -4.542941     -7.642132      3.566868
  H      -2.969779     -8.199640      2.931855
  H      -6.604440     -5.827471      1.191402
  H      -6.256737     -6.856185      2.585681
  H      -4.274754     -5.471708      0.700718
  H      -4.470392     -7.230213      0.944538
  H      -1.022193     -4.059287      1.513148
  H      -2.575971     -4.163240      0.662610
  H      -1.421215     -6.011213      2.821301
  H      -1.866469     -6.463343      1.152853
  C      -5.225082      0.390910      1.543199
  C      -3.836668     -0.229524      1.607804
  N      -3.850297     -1.466134      2.381728
  C      -2.538539     -2.107682      2.516061
  C      -1.728130     -1.454065      3.648685
  C      -0.231546     -1.571251      3.492480
  F       0.196491     -2.928631      3.521684
  C      -8.278714     -0.760858      4.074344
  C      -8.440451     -2.257701      3.843342
  N      -7.162885     -2.849583      3.460864
  C      -7.178077     -4.288226      3.224763
  C      -7.779253     -5.155842      4.372509
  C      -7.034101     -4.998858      5.684543
  F      -7.168237     -6.177575      6.462801
  C      -0.198526     -3.674428      7.892733
  C      -0.469171     -4.410869      6.581538
  N      -1.841259     -4.219738      6.087385
  C      -2.936331     -5.150296      6.458965
  C      -2.583228     -6.188214      7.531279
  C      -3.833675     -6.902093      8.005125
  F      -3.484726     -7.899822      8.944619
  H      -5.217834      1.297723      0.921435
  H      -5.575038      0.662134      2.549507
  H      -5.951237     -0.316056      1.114069
  H      -3.144494      0.476797      2.097206
  H      -3.435867     -0.385202      0.580116
  H      -4.504978     -2.138986      1.970706
  H      -1.957221     -1.957436      1.573354
  H      -2.051275     -1.863905      4.615962
  H      -1.955359     -0.374198      3.665007
  H       0.108685     -1.166360      2.524957
  H       0.298912     -1.058529      4.308956
  H      -7.911607     -0.261132      3.167422
  H      -7.556365     -0.569870      4.882942
  H      -9.237033     -0.305788      4.362683
  H      -9.164833     -2.441523      3.030710
  H      -8.879422     -2.713911      4.756821
  H      -6.456775     -2.628004      4.164088
  H      -7.838614     -4.451290      2.347994
  H      -8.849365     -4.929206      4.493722
  H      -7.715010     -6.211835      4.066223
  H      -5.956353     -4.845279      5.494470
  H      -7.420140     -4.168686      6.294944
  H      -0.404691     -2.600898      7.772108
  H       0.851276     -3.798422      8.200422
  H      -0.832619     -4.043912      8.711414
  H       0.190553     -4.000440      5.803625
  H      -0.195462     -5.479051      6.687758
  H      -1.825488     -4.198308      5.059423
  H      -3.751807     -4.539978      6.883525
  H      -1.855271     -6.927955      7.166778
  H      -2.123060     -5.675696      8.387485
  H      -4.526915     -6.208160      8.505613
  H      -4.368003     -7.398333      7.181061
  N      -4.476009     -2.965466      5.022660
  N      -4.606583     -2.124495      5.794504
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.547482133787
  N      -2.713216     -3.524180      2.699262
  C      -2.063145     -4.332947      1.605481
  C      -2.115078     -5.828650      1.966005
  N      -3.490488     -6.180475      2.492333
  C      -4.534115     -6.274715      1.399968
  C      -5.932787     -6.002774      1.997971
  N      -5.884301     -4.777268      2.872992
  Mo     -4.115151     -4.451989      3.835898
  N      -3.485192     -5.775441      5.258212
  C      -2.846642     -7.042021      4.754823
  C      -3.473800     -7.404406      3.388793
  H      -3.015991     -7.891401      5.439568
  H      -1.747738     -6.933653      4.659830
  H      -4.519098     -7.703719      3.546231
  H      -2.943034     -8.241823      2.902752
  H      -6.645402     -5.860087      1.163864
  H      -6.290073     -6.893001      2.553651
  H      -4.301845     -5.496544      0.660311
  H      -4.486061     -7.256852      0.898321
  H      -1.004562     -4.044879      1.484262
  H      -2.558215     -4.142547      0.631133
  H      -1.399388     -6.023164      2.775826
  H      -1.845178     -6.466243      1.105840
  C      -5.221139      0.431703      1.504605
  C      -3.821385     -0.167599      1.566704
  N      -3.826953     -1.401326      2.344059
  C      -2.520159     -2.066096      2.495216
  C      -1.708844     -1.429738      3.638795
  C      -0.212586     -1.575254      3.500924
  F       0.183617     -2.938734      3.532556
  C      -8.276967     -0.742976      4.049476
  C      -8.479668     -2.239518      3.838496
  N      -7.217521     -2.859932      3.456000
  C      -7.238444     -4.302770      3.230404
  C      -7.836192     -5.163114      4.390584
  C      -7.093926     -5.004221      5.713021
  F      -7.229779     -6.182144      6.489698
  C      -0.194259     -3.671857      7.930446
  C      -0.458702     -4.406377      6.617488
  N      -1.830567     -4.218232      6.129143
  C      -2.913538     -5.170229      6.509816
  C      -2.541862     -6.210997      7.573636
  C      -3.781565     -6.939550      8.054053
  F      -3.417263     -7.937605      8.983216
  H      -5.230382      1.335580      0.880444
  H      -5.578961      0.699124      2.508598
  H      -5.935133     -0.288945      1.078132
  H      -3.134810      0.545807      2.051644
  H      -3.423718     -0.319709      0.538042
  H      -4.482565     -2.068695      1.927782
  H      -1.931949     -1.927955      1.557525
  H      -2.051336     -1.837264      4.601759
  H      -1.915750     -0.346821      3.656649
  H       0.147451     -1.175172      2.539577
  H       0.318083     -1.076159      4.324728
  H      -7.900188     -0.261955      3.135435
  H      -7.545359     -0.562275      4.851336
  H      -9.220086     -0.259302      4.337635
  H      -9.212078     -2.417312      3.032403
  H      -8.923789     -2.674154      4.759283
  H      -6.508456     -2.638835      4.153346
  H      -7.901092     -4.470400      2.357203
  H      -8.905676     -4.935996      4.512131
  H      -7.770417     -6.219287      4.086906
  H      -6.013554     -4.847817      5.532415
  H      -7.481205     -4.175389      6.324373
  H      -0.406864     -2.599779      7.813187
  H       0.855040     -3.789941      8.238777
  H      -0.827169     -4.048205      8.746572
  H       0.199652     -3.990458      5.840800
  H      -0.178039     -5.472373      6.720972
  H      -1.823165     -4.189214      5.097972
  H      -3.733069     -4.571113      6.946018
  H      -1.810217     -6.940127      7.198916
  H      -2.079981     -5.699067      8.429000
  H      -4.476761     -6.255879      8.564598
  H      -4.318783     -7.436258      7.232878
  N      -4.484222     -2.944115      5.066068
  N      -4.613163     -2.096091      5.840693
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.552810301278
  N      -2.712298     -3.526998      2.680561
  C      -2.077620     -4.339246      1.594524
  C      -2.127550     -5.824609      1.966179
  N      -3.491553     -6.169874      2.502488
  C      -4.538239     -6.274950      1.425554
  C      -5.925170     -6.007886      2.032633
  N      -5.875719     -4.782534      2.890962
  Mo     -4.103913     -4.440260      3.829670
  N      -3.471206     -5.750522      5.246372
  C      -2.838707     -7.011468      4.756671
  C      -3.465876     -7.381490      3.401748
  H      -3.010667     -7.854027      5.449054
  H      -1.740240     -6.905142      4.660422
  H      -4.508759     -7.684726      3.564543
  H      -2.931960     -8.218507      2.918628
  H      -6.647862     -5.876751      1.205819
  H      -6.269669     -6.894803      2.600234
  H      -4.316714     -5.498250      0.681475
  H      -4.490182     -7.259195      0.927720
  H      -1.020736     -4.052507      1.460130
  H      -2.583003     -4.157381      0.624577
  H      -1.408311     -6.010962      2.774628
  H      -1.862816     -6.469540      1.109770
  C      -5.206956      0.452108      1.569202
  C      -3.806710     -0.145374      1.625672
  N      -3.820671     -1.423894      2.325065
  C      -2.513438     -2.078071      2.472402
  C      -1.704945     -1.434522      3.612308
  C      -0.209080     -1.584877      3.477152
  F       0.184518     -2.950311      3.515414
  C      -8.338894     -0.767101      3.990756
  C      -8.502540     -2.272063      3.813577
  N      -7.224345     -2.871647      3.449670
  C      -7.227988     -4.316019      3.243679
  C      -7.811685     -5.171132      4.413448
  C      -7.077713     -4.982035      5.734192
  F      -7.219545     -6.144087      6.534052
  C      -0.161757     -3.708832      7.935445
  C      -0.433165     -4.438956      6.621013
  N      -1.796815     -4.228550      6.119382
  C      -2.903426     -5.151444      6.490502
  C      -2.565405     -6.198141      7.558360
  C      -3.822873     -6.910647      8.015030
  F      -3.489799     -7.893391      8.973505
  H      -5.204318      1.397531      1.008711
  H      -5.586654      0.650360      2.581355
  H      -5.909065     -0.237800      1.077125
  H      -3.137120      0.541850      2.168766
  H      -3.383258     -0.232918      0.599199
  H      -4.455772     -2.075652      1.856465
  H      -1.922910     -1.945963      1.533066
  H      -2.049588     -1.835156      4.576621
  H      -1.908225     -0.350436      3.623462
  H       0.153644     -1.189573      2.514345
  H       0.321265     -1.083193      4.300125
  H      -7.972552     -0.298734      3.066100
  H      -7.614357     -0.549084      4.790098
  H      -9.295512     -0.300955      4.265135
  H      -9.227131     -2.486256      3.009058
  H      -8.940147     -2.696439      4.742856
  H      -6.523741     -2.631201      4.151109
  H      -7.891325     -4.501947      2.374398
  H      -8.886085     -4.964296      4.531123
  H      -7.725543     -6.230667      4.125952
  H      -5.996865     -4.826675      5.561165
  H      -7.476142     -4.141051      6.321527
  H      -0.348114     -2.632007      7.814668
  H       0.882752     -3.851079      8.251646
  H      -0.808682     -4.068373      8.748150
  H       0.238007     -4.034258      5.849099
  H      -0.171779     -5.510165      6.724992
  H      -1.785735     -4.187820      5.090527
  H      -3.714834     -4.535027      6.914683
  H      -1.836041     -6.936632      7.195467
  H      -2.113506     -5.693913      8.423749
  H      -4.529036     -6.213413      8.491926
  H      -4.338769     -7.420149      7.187859
  N      -4.485966     -2.928493      5.041367
  N      -4.630805     -2.090692      5.819382
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.531766382534
  N      -2.716485     -3.531780      2.654180
  C      -2.096007     -4.342892      1.577874
  C      -2.140425     -5.817516      1.960454
  N      -3.489466     -6.158068      2.509200
  C      -4.537523     -6.276982      1.449769
  C      -5.911679     -6.015072      2.064336
  N      -5.863012     -4.793921      2.906468
  Mo     -4.090751     -4.430150      3.815537
  N      -3.452378     -5.721681      5.225972
  C      -2.823571     -6.972905      4.751651
  C      -3.450040     -7.354570      3.410300
  H      -2.994000     -7.808696      5.452663
  H      -1.725336     -6.865195      4.653432
  H      -4.489267     -7.666760      3.579343
  H      -2.909610     -8.189319      2.930119
  H      -6.643378     -5.893329      1.244056
  H      -6.245552     -6.900031      2.641353
  H      -4.327866     -5.503774      0.698412
  H      -4.488123     -7.264616      0.958011
  H      -1.041070     -4.054929      1.431541
  H      -2.610845     -4.170002      0.611237
  H      -1.414237     -5.995773      2.764824
  H      -1.882750     -6.469515      1.106936
  C      -5.221025      0.463369      1.674149
  C      -3.815744     -0.123360      1.708198
  N      -3.822102     -1.440112      2.332164
  C      -2.513087     -2.089844      2.457339
  C      -1.696530     -1.459496      3.598208
  C      -0.203319     -1.631763      3.462094
  F       0.170311     -3.004147      3.496378
  C      -8.383561     -0.788142      3.901270
  C      -8.513600     -2.301491      3.778900
  N      -7.223903     -2.887310      3.432189
  C      -7.212635     -4.334490      3.253796
  C      -7.785500     -5.177916      4.436180
  C      -7.061935     -4.954360      5.753845
  F      -7.211279     -6.094844      6.583702
  C      -0.125917     -3.741060      7.933487
  C      -0.403592     -4.470419      6.619807
  N      -1.758148     -4.237712      6.105148
  C      -2.891478     -5.127792      6.463089
  C      -2.593189     -6.174085      7.542802
  C      -3.871512     -6.861094      7.979719
  F      -3.576592     -7.823229      8.972633
  H      -5.220961      1.445206      1.179214
  H      -5.612208      0.589007      2.693749
  H      -5.911928     -0.196317      1.127731
  H      -3.159657      0.539364      2.295819
  H      -3.382165     -0.147305      0.682067
  H      -4.445544     -2.071900      1.822968
  H      -1.925487     -1.952841      1.515301
  H      -2.045869     -1.859911      4.560480
  H      -1.882658     -0.372576      3.615603
  H       0.165559     -1.238633      2.500464
  H       0.334100     -1.140775      4.287252
  H      -8.033935     -0.346055      2.957123
  H      -7.659367     -0.524650      4.687423
  H      -9.349374     -0.333888      4.164857
  H      -9.234422     -2.559895      2.983921
  H      -8.940837     -2.702731      4.723578
  H      -6.528759     -2.624312      4.132437
  H      -7.877543     -4.541247      2.390132
  H      -8.863894     -4.987644      4.548410
  H      -7.681618     -6.241394      4.169018
  H      -5.980039     -4.802603      5.588391
  H      -7.469181     -4.098005      6.312500
  H      -0.285741     -2.660505      7.806330
  H       0.912864     -3.906603      8.258341
  H      -0.787058     -4.081484      8.743128
  H       0.281236     -4.080805      5.851680
  H      -0.163259     -5.546252      6.728478
  H      -1.741041     -4.186504      5.079400
  H      -3.694711     -4.490399      6.870612
  H      -1.869275     -6.926947      7.198128
  H      -2.150311     -5.673129      8.415011
  H      -4.583454     -6.144261      8.417943
  H      -4.369346     -7.386208      7.151248
  N      -4.485923     -2.914978      5.006210
  N      -4.646398     -2.076943      5.777749
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.560067771152
  N      -2.718198     -3.530274      2.632922
  C      -2.106058     -4.338504      1.569200
  C      -2.145911     -5.803937      1.960091
  N      -3.481744     -6.140411      2.516503
  C      -4.528509     -6.265798      1.471027
  C      -5.892125     -6.008137      2.090246
  N      -5.844497     -4.798031      2.925782
  Mo     -4.071776     -4.418068      3.803324
  N      -3.430349     -5.693471      5.206493
  C      -2.807461     -6.935782      4.745470
  C      -3.433284     -7.324478      3.415653
  H      -2.978229     -7.766573      5.452797
  H      -1.708695     -6.829642      4.646894
  H      -4.469631     -7.644379      3.588975
  H      -2.888059     -8.156978      2.936320
  H      -6.628994     -5.887324      1.274197
  H      -6.221573     -6.895031      2.667929
  H      -4.326578     -5.495285      0.714310
  H      -4.478940     -7.255468      0.982410
  H      -1.052362     -4.049050      1.416627
  H      -2.624673     -4.173362      0.602856
  H      -1.413211     -5.977233      2.759886
  H      -1.894661     -6.460963      1.108094
  C      -5.240579      0.461124      1.726106
  C      -3.830919     -0.113625      1.750903
  N      -3.827437     -1.446197      2.341933
  C      -2.517228     -2.093044      2.441982
  C      -1.687050     -1.470411      3.577200
  C      -0.196903     -1.663093      3.434803
  F       0.160935     -3.040612      3.475304
  C      -8.438761     -0.815255      3.851683
  C      -8.523637     -2.333718      3.767338
  N      -7.219953     -2.895183      3.429539
  C      -7.192182     -4.343391      3.267610
  C      -7.759422     -5.177926      4.456606
  C      -7.050387     -4.925783      5.773126
  F      -7.210156     -6.046238      6.628589
  C      -0.090286     -3.793743      7.951417
  C      -0.373200     -4.519103      6.636456
  N      -1.715945     -4.256638      6.107223
  C      -2.880407     -5.109456      6.441931
  C      -2.628856     -6.156741      7.532755
  C      -3.929361     -6.820668      7.938102
  F      -3.679844     -7.767620      8.959084
  H      -5.245935      1.460319      1.266667
  H      -5.639074      0.544856      2.747001
  H      -5.921831     -0.183827      1.150557
  H      -3.184497      0.541787      2.356807
  H      -3.394665     -0.108851      0.725526
  H      -4.452142     -2.067308      1.821308
  H      -1.939400     -1.952698      1.493841
  H      -2.036408     -1.865847      4.540991
  H      -1.856514     -0.380848      3.596279
  H       0.173284     -1.279550      2.469617
  H       0.349932     -1.174715      4.255498
  H      -8.109797     -0.388006      2.893725
  H      -7.717285     -0.510053      4.625404
  H      -9.416245     -0.383494      4.111329
  H      -9.238674     -2.631132      2.980598
  H      -8.937034     -2.724642      4.722648
  H      -6.530469     -2.613499      4.129199
  H      -7.857728     -4.564724      2.407783
  H      -8.841207     -5.000670      4.560076
  H      -7.639750     -6.243847      4.205214
  H      -5.966874     -4.779036      5.618307
  H      -7.464340     -4.056271      6.306214
  H      -0.220617     -2.709598      7.820071
  H       0.940738     -3.985643      8.287244
  H      -0.768268     -4.115059      8.755122
  H       0.328878     -4.148404      5.874654
  H      -0.160148     -5.600318      6.750282
  H      -1.686716     -4.193370      5.083886
  H      -3.674462     -4.449502      6.830645
  H      -1.907918     -6.921925      7.209363
  H      -2.201302     -5.660056      8.415230
  H      -4.647634     -6.087626      8.337646
  H      -4.404936     -7.356566      7.103245
  N      -4.473315     -2.900835      4.977928
  N      -4.626464     -2.034437      5.717861
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5684.089595612350
  N      -2.726759     -3.526656      2.613144
  C      -2.114833     -4.328295      1.557135
  C      -2.149195     -5.788518      1.951316
  N      -3.475089     -6.125918      2.515187
  C      -4.523998     -6.257108      1.481301
  C      -5.881122     -6.007568      2.107485
  N      -5.835458     -4.808151      2.943885
  Mo     -4.061045     -4.411519      3.790614
  N      -3.407743     -5.670665      5.187339
  C      -2.787095     -6.907313      4.733669
  C      -3.415178     -7.303047      3.411948
  H      -2.953163     -7.734850      5.446163
  H      -1.688350     -6.799966      4.632290
  H      -4.447913     -7.632251      3.590332
  H      -2.865306     -8.131927      2.931011
  H      -6.622152     -5.885137      1.295125
  H      -6.206598     -6.899369      2.681277
  H      -4.331740     -5.487171      0.721142
  H      -4.472275     -7.247085      0.992732
  H      -1.061668     -4.036332      1.403592
  H      -2.632532     -4.167652      0.588851
  H      -1.409889     -5.958501      2.746059
  H      -1.902789     -6.448086      1.099576
  C      -5.273921      0.452687      1.773644
  C      -3.856140     -0.101225      1.789813
  N      -3.838363     -1.444036      2.357498
  C      -2.527619     -2.090059      2.434786
  C      -1.690610     -1.484834      3.574480
  C      -0.204024     -1.713136      3.446776
  F       0.123722     -3.098022      3.507625
  C      -8.458833     -0.824509      3.775336
  C      -8.520390     -2.345708      3.751026
  N      -7.211133     -2.903252      3.425875
  C      -7.180496     -4.354007      3.284146
  C      -7.745604     -5.177792      4.481446
  C      -7.049423     -4.904083      5.797915
  F      -7.224803     -6.003914      6.677218
  C      -0.046789     -3.833073      7.956625
  C      -0.338998     -4.560064      6.644459
  N      -1.671695     -4.272411      6.106636
  C      -2.862521     -5.092800      6.423372
  C      -2.648938     -6.136475      7.526542
  C      -3.965207     -6.782822      7.907714
  F      -3.752466     -7.706689      8.958659
  H      -5.293502      1.462904      1.339136
  H      -5.676759      0.502163      2.795173
  H      -5.943407     -0.187956      1.179354
  H      -3.220240      0.553032      2.407548
  H      -3.420933     -0.074053      0.764374
  H      -4.464224     -2.056713      1.828533
  H      -1.955637     -1.940166      1.484408
  H      -2.056626     -1.872324      4.535286
  H      -1.832375     -0.391358      3.594199
  H       0.183802     -1.348839      2.480985
  H       0.345930     -1.227918      4.267371
  H      -8.146701     -0.431595      2.797006
  H      -7.734451     -0.477278      4.528545
  H      -9.440441     -0.397817      4.028429
  H      -9.234025     -2.682243      2.978690
  H      -8.923729     -2.707019      4.722038
  H      -6.523016     -2.606261      4.121904
  H      -7.847942     -4.585135      2.428394
  H      -8.829363     -5.007437      4.577147
  H      -7.616177     -6.245983      4.243934
  H      -5.963965     -4.765882      5.654421
  H      -7.464393     -4.021145      6.308010
  H      -0.151741     -2.747003      7.818149
  H       0.977870     -4.046579      8.299552
  H      -0.736667     -4.134688      8.758013
  H       0.376064     -4.210728      5.884203
  H      -0.150861     -5.644933      6.767365
  H      -1.634027     -4.195843      5.088143
  H      -3.646596     -4.412643      6.796467
  H      -1.928769     -6.910511      7.223240
  H      -2.235756     -5.638334      8.415284
  H      -4.691346     -6.036704      8.266507
  H      -4.418421     -7.337280      7.072571
  N      -4.474926     -2.897395      4.953783
  N      -4.656420     -2.039915      5.694539
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.560005581558
  N      -2.735082     -3.520299      2.597085
  C      -2.121668     -4.315311      1.549973
  C      -2.150638     -5.770445      1.947735
  N      -3.467437     -6.108693      2.517206
  C      -4.516808     -6.242429      1.493453
  C      -5.867546     -6.001301      2.125872
  N      -5.823548     -4.814440      2.965343
  Mo     -4.048207     -4.403137      3.781843
  N      -3.384246     -5.648689      5.170565
  C      -2.768346     -6.880478      4.723430
  C      -3.399198     -7.280185      3.409629
  H      -2.931297     -7.705192      5.440212
  H      -1.669352     -6.774266      4.619326
  H      -4.428971     -7.616761      3.592322
  H      -2.846355     -8.105989      2.926039
  H      -6.611758     -5.875000      1.316645
  H      -6.190417     -6.898991      2.693441
  H      -4.332589     -5.472254      0.731208
  H      -4.463315     -7.232015      1.003434
  H      -1.068841     -4.020383      1.397049
  H      -2.636877     -4.159623      0.578820
  H      -1.405288     -5.937632      2.737778
  H      -1.908285     -6.432211      1.096188
  C      -5.314253      0.436380      1.804054
  C      -3.887805     -0.094048      1.817083
  N      -3.853658     -1.441782      2.372960
  C      -2.541393     -2.084135      2.428629
  C      -1.698406     -1.490392      3.570542
  C      -0.215318     -1.748705      3.458077
  F       0.088265     -3.138308      3.546231
  C      -8.480675     -0.834368      3.699466
  C      -8.516540     -2.355605      3.734995
  N      -7.200727     -2.907551      3.424253
  C      -7.165936     -4.360586      3.302698
  C      -7.730986     -5.173984      4.506838
  C      -7.049520     -4.879585      5.823853
  F      -7.241737     -5.958658      6.725579
  C       0.000783     -3.888716      7.966013
  C      -0.302533     -4.612457      6.654327
  N      -1.624912     -4.295661      6.110605
  C      -2.842672     -5.080548      6.407949
  C      -2.668990     -6.121778      7.521437
  C      -4.001192     -6.749612      7.876414
  F      -3.827054     -7.654169      8.951906
  H      -5.349782      1.453316      1.386379
  H      -5.721748      0.458916      2.824822
  H      -5.970394     -0.205435      1.195859
  H      -3.263551      0.564889      2.441466
  H      -3.453801     -0.052486      0.791675
  H      -4.482443     -2.050733      1.843119
  H      -1.976828     -1.924804      1.475416
  H      -2.078857     -1.866997      4.529949
  H      -1.816549     -0.394034      3.587129
  H       0.187659     -1.407237      2.490070
  H       0.336154     -1.260019      4.275721
  H      -8.183913     -0.476516      2.702856
  H      -7.756045     -0.444920      4.431652
  H      -9.467357     -0.414387      3.944599
  H      -9.226571     -2.731355      2.977293
  H      -8.911315     -2.687313      4.719819
  H      -6.514859     -2.594564      4.116869
  H      -7.833883     -4.601733      2.450143
  H      -8.816631     -5.009824      4.592996
  H      -7.592244     -6.244145      4.282752
  H      -5.962022     -4.749790      5.693617
  H      -7.465603     -3.983967      6.310793
  H      -0.078371     -2.800795      7.824477
  H       1.018675     -4.125375      8.314519
  H      -0.700117     -4.172860      8.764434
  H       0.424762     -4.283604      5.896200
  H      -0.141259     -5.701029      6.782827
  H      -1.577836     -4.205154      5.097292
  H      -3.614439     -4.379170      6.766505
  H      -1.951057     -6.905132      7.237540
  H      -2.269781     -5.623589      8.416772
  H      -4.731979     -5.991101      8.197438
  H      -4.433992     -7.318576      7.040176
  N      -4.469133     -2.891662      4.936491
  N      -4.649469     -2.029717      5.667287
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.561284236782
  N      -2.726920     -3.524900      2.614234
  C      -2.114567     -4.326714      1.557547
  C      -2.148850     -5.787452      1.951015
  N      -3.474944     -6.125370      2.515242
  C      -4.524334     -6.256634      1.481167
  C      -5.881829     -6.007244      2.107593
  N      -5.836253     -4.807654      2.944930
  Mo     -4.061573     -4.410419      3.792385
  N      -3.407468     -5.671192      5.188564
  C      -2.786373     -6.908183      4.733914
  C      -3.414513     -7.303384      3.411646
  H      -2.952300     -7.736089      5.445969
  H      -1.687698     -6.800517      4.632586
  H      -4.447161     -7.632892      3.589895
  H      -2.864485     -8.131822      2.930189
  H      -6.622710     -5.884379      1.295196
  H      -6.207387     -6.899217      2.681026
  H      -4.332159     -5.486621      0.721080
  H      -4.472559     -7.246553      0.992554
  H      -1.061366     -4.034728      1.404367
  H      -2.632097     -4.165581      0.589285
  H      -1.409363     -5.957828      2.745486
  H      -1.902672     -6.446567      1.098896
  C      -5.270753      0.454926      1.762992
  C      -3.853565     -0.100282      1.782691
  N      -3.837680     -1.441212      2.354964
  C      -2.527496     -2.088097      2.433773
  C      -1.690629     -1.481334      3.572746
  C      -0.203939     -1.709614      3.445733
  F       0.124218     -3.094228      3.508992
  C      -8.462045     -0.825544      3.780648
  C      -8.522466     -2.346710      3.753327
  N      -7.212660     -2.903041      3.428071
  C      -7.181705     -4.353653      3.285049
  C      -7.746955     -5.178044      4.481744
  C      -7.051639     -4.904469      5.798796
  F      -7.227280     -6.004615      6.677587
  C      -0.046503     -3.836188      7.959722
  C      -0.338697     -4.562172      6.646969
  N      -1.671275     -4.273661      6.109369
  C      -2.861916     -5.094389      6.425536
  C      -2.648197     -6.139137      7.527620
  C      -3.964356     -6.786105      7.908111
  F      -3.751413     -7.711345      8.957745
  H      -5.288935      1.463556      1.324800
  H      -5.674683      0.508391      2.783843
  H      -5.940123     -0.187285      1.170256
  H      -3.217644      0.555451      2.398879
  H      -3.417332     -0.077087      0.757603
  H      -4.464337     -2.054792      1.827933
  H      -1.955495     -1.939825      1.483252
  H      -2.056866     -1.867358      4.534043
  H      -1.832484     -0.387811      3.590768
  H       0.183999     -1.346838      2.479419
  H       0.345717     -1.222824      4.265591
  H      -8.149106     -0.430540      2.803498
  H      -7.738763     -0.479246      4.535325
  H      -9.444231     -0.400072      4.033503
  H      -9.235337     -2.682189      2.979830
  H      -8.926199     -2.710107      4.723382
  H      -6.524965     -2.606492      4.124682
  H      -7.848796     -4.584250      2.428918
  H      -8.830814     -5.008018      4.576808
  H      -7.616913     -6.246090      4.243916
  H      -5.966111     -4.765985      5.656179
  H      -7.467006     -4.021840      6.309102
  H      -0.151367     -2.750012      7.822083
  H       0.978084     -4.050036      8.302622
  H      -0.736535     -4.138396      8.760754
  H       0.376571     -4.212601      5.887046
  H      -0.150916     -5.647166      6.769236
  H      -1.633568     -4.196174      5.090890
  H      -3.646030     -4.414622      6.799227
  H      -1.927934     -6.912763      7.223497
  H      -2.235049     -5.641783      8.416817
  H      -4.690536     -6.040549      8.267964
  H      -4.417573     -7.339502      7.072260
  N      -4.474529     -2.896592      4.956964
  N      -4.653572     -2.038597      5.697622
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.562104005585
  N      -2.732470     -3.512203      2.604859
  C      -2.116042     -4.310386      1.550800
  C      -2.145702     -5.770535      1.944332
  N      -3.467069     -6.111678      2.513827
  C      -4.520353     -6.244263      1.485967
  C      -5.875709     -6.002978      2.119309
  N      -5.831899     -4.811621      2.964795
  Mo     -4.053506     -4.401593      3.790608
  N      -3.387183     -5.657156      5.181461
  C      -2.767539     -6.893689      4.726939
  C      -3.399031     -7.289746      3.407148
  H      -2.930589     -7.721075      5.440298
  H      -1.668993     -6.785967      4.623773
  H      -4.429399     -7.624767      3.588438
  H      -2.847393     -8.115014      2.921918
  H      -6.618566     -5.875562      1.309230
  H      -6.198988     -6.900840      2.685713
  H      -4.335077     -5.472801      0.725481
  H      -4.467017     -7.232956      0.994793
  H      -1.062813     -4.016488      1.399771
  H      -2.630337     -4.150773      0.580169
  H      -1.401335     -5.939886      2.734494
  H      -1.902798     -6.429642      1.091202
  C      -5.276379      0.460464      1.730994
  C      -3.857321     -0.087991      1.768271
  N      -3.843278     -1.424698      2.351685
  C      -2.535419     -2.074414      2.421673
  C      -1.693875     -1.468135      3.557508
  C      -0.208670     -1.714962      3.442367
  F       0.107932     -3.100422      3.536396
  C      -8.501140     -0.842526      3.762431
  C      -8.533058     -2.364352      3.759595
  N      -7.214750     -2.906844      3.441807
  C      -7.177600     -4.358009      3.304056
  C      -7.742649     -5.178848      4.502221
  C      -7.062106     -4.891332      5.822827
  F      -7.253716     -5.977730      6.715063
  C      -0.010093     -3.893006      7.984447
  C      -0.310272     -4.613249      6.670035
  N      -1.633001     -4.297074      6.126901
  C      -2.844847     -5.090272      6.424505
  C      -2.664692     -6.136946      7.531297
  C      -3.994078     -6.769545      7.888166
  F      -3.812478     -7.683658      8.953425
  H      -5.295394      1.467141      1.288732
  H      -5.691530      0.513296      2.747077
  H      -5.935565     -0.187686      1.133106
  H      -3.229574      0.575448      2.384705
  H      -3.413914     -0.072904      0.746279
  H      -4.476432     -2.037716      1.831274
  H      -1.969585     -1.927041      1.467929
  H      -2.070043     -1.839965      4.520548
  H      -1.820520     -0.372374      3.565051
  H       0.188179     -1.375426      2.471267
  H       0.341068     -1.216580      4.255125
  H      -8.198254     -0.458737      2.778135
  H      -7.782868     -0.469951      4.509266
  H      -9.490510     -0.431548      4.011195
  H      -9.239526     -2.723186      2.990640
  H      -8.930158     -2.720278      4.734915
  H      -6.531953     -2.602023      4.139581
  H      -7.844390     -4.592012      2.448837
  H      -8.828407     -5.015606      4.587630
  H      -7.602174     -6.247274      4.271445
  H      -5.974655     -4.759509      5.694319
  H      -7.478749     -4.000181      6.317221
  H      -0.093125     -2.804991      7.846783
  H       1.008189     -4.127120      8.332911
  H      -0.710697     -4.182651      8.781039
  H       0.416709     -4.280916      5.913602
  H      -0.146744     -5.701712      6.795713
  H      -1.586137     -4.203984      5.111235
  H      -3.619580     -4.394477      6.787366
  H      -1.946638     -6.917642      7.240483
  H      -2.262793     -5.642227      8.427245
  H      -4.723714     -6.015007      8.220713
  H      -4.430902     -7.331060      7.048977
  N      -4.471173     -2.890731      4.955067
  N      -4.653052     -2.029095      5.689054
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.562912738328
  N      -2.744837     -3.498354      2.588617
  C      -2.123077     -4.292070      1.535828
  C      -2.142871     -5.752293      1.931885
  N      -3.458493     -6.099816      2.510200
  C      -4.517522     -6.238065      1.489725
  C      -5.870786     -6.008555      2.131956
  N      -5.830078     -4.823553      2.984581
  Mo     -4.047916     -4.394298      3.783866
  N      -3.363075     -5.639267      5.172598
  C      -2.743145     -6.875837      4.719331
  C      -3.379100     -7.276713      3.403232
  H      -2.900835     -7.701515      5.435901
  H      -1.645105     -6.766374      4.612693
  H      -4.406254     -7.618618      3.589636
  H      -2.825191     -8.098810      2.915074
  H      -6.617165     -5.880211      1.325048
  H      -6.188087     -6.912450      2.692771
  H      -4.342791     -5.465100      0.728200
  H      -4.460214     -7.225687      0.996542
  H      -1.070886     -3.993425      1.385278
  H      -2.635500     -4.136414      0.563386
  H      -1.391783     -5.917111      2.716586
  H      -1.902541     -6.412130      1.078487
  C      -5.297170      0.467428      1.731550
  C      -3.873275     -0.068771      1.777618
  N      -3.855123     -1.406134      2.360287
  C      -2.548315     -2.058897      2.413840
  C      -1.699221     -1.463475      3.549810
  C      -0.218244     -1.742649      3.451209
  F       0.072489     -3.130704      3.579743
  C      -8.519732     -0.855195      3.707846
  C      -8.538772     -2.376641      3.750747
  N      -7.216405     -2.918507      3.447859
  C      -7.175644     -4.371410      3.324240
  C      -7.739637     -5.184835      4.528108
  C      -7.074446     -4.876186      5.851020
  F      -7.285617     -5.942468      6.762610
  C       0.035482     -3.949533      8.001851
  C      -0.276851     -4.664423      6.686952
  N      -1.589336     -4.318291      6.140105
  C      -2.823372     -5.079970      6.420443
  C      -2.680133     -6.125762      7.533958
  C      -4.023301     -6.741307      7.866856
  F      -3.875898     -7.639994      8.950238
  H      -5.322480      1.476169      1.294784
  H      -5.722199      0.508629      2.744181
  H      -5.944517     -0.183864      1.124063
  H      -3.254479      0.598694      2.398817
  H      -3.424779     -0.050597      0.758018
  H      -4.494382     -2.015427      1.842532
  H      -1.989734     -1.904837      1.457241
  H      -2.091602     -1.818808      4.512779
  H      -1.800642     -0.364877      3.548074
  H       0.192695     -1.432354      2.476194
  H       0.334373     -1.236352      4.257042
  H      -8.224187     -0.499113      2.710800
  H      -7.801957     -0.453587      4.439907
  H      -9.511623     -0.445521      3.948478
  H      -9.241225     -2.763150      2.991614
  H      -8.933197     -2.708137      4.735457
  H      -6.538634     -2.604322      4.146023
  H      -7.842973     -4.612922      2.471670
  H      -8.827414     -5.030096      4.603731
  H      -7.587221     -6.254144      4.308915
  H      -5.985114     -4.753474      5.736765
  H      -7.490887     -3.972471      6.322464
  H      -0.024238     -2.860135      7.863564
  H       1.047312     -4.205138      8.354026
  H      -0.674299     -4.224787      8.795452
  H       0.460869     -4.352309      5.932236
  H      -0.140067     -5.756004      6.816981
  H      -1.533465     -4.208117      5.127594
  H      -3.586960     -4.365778      6.770262
  H      -1.965499     -6.915417      7.259400
  H      -2.289977     -5.631657      8.435549
  H      -4.755329     -5.976243      8.168112
  H      -4.442976     -7.313641      7.026187
  N      -4.472104     -2.883763      4.947934
  N      -4.657228     -2.012953      5.670305
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.563562361716
  N      -2.757683     -3.482178      2.573730
  C      -2.128943     -4.271857      1.522690
  C      -2.137667     -5.732283      1.921619
  N      -3.447990     -6.086917      2.507390
  C      -4.511932     -6.230584      1.492770
  C      -5.864283     -6.013451      2.142470
  N      -5.827733     -4.834700      3.003073
  Mo     -4.042327     -4.387268      3.778131
  N      -3.338429     -5.620820      5.166226
  C      -2.717762     -6.857414      4.713164
  C      -3.357996     -7.262928      3.400297
  H      -2.870139     -7.681744      5.432434
  H      -1.620307     -6.745732      4.603077
  H      -4.382301     -7.610541      3.591474
  H      -2.802415     -8.082277      2.909403
  H      -6.613188     -5.884205      1.337866
  H      -6.175813     -6.923462      2.697059
  H      -4.346780     -5.455412      0.731330
  H      -4.449844     -7.216718      0.997033
  H      -1.078011     -3.967527      1.373300
  H      -2.638986     -4.120757      0.548238
  H      -1.380776     -5.891690      2.701719
  H      -1.898486     -6.392626      1.068280
  C      -5.307759      0.483182      1.718668
  C      -3.882643     -0.048725      1.777650
  N      -3.866047     -1.383391      2.367966
  C      -2.561686     -2.041909      2.404660
  C      -1.699853     -1.457070      3.535993
  C      -0.225008     -1.770319      3.444592
  F       0.037401     -3.160482      3.602663
  C      -8.547463     -0.875218      3.676098
  C      -8.550127     -2.395833      3.746376
  N      -7.221346     -2.930823      3.457899
  C      -7.174235     -4.384331      3.342149
  C      -7.738362     -5.192328      4.549200
  C      -7.090539     -4.863158      5.875381
  F      -7.323714     -5.909752      6.803952
  C       0.077632     -4.010710      8.026024
  C      -0.246247     -4.716141      6.708440
  N      -1.547603     -4.338188      6.158523
  C      -2.802385     -5.069039      6.419717
  C      -2.697108     -6.113784      7.539013
  C      -4.054109     -6.710366      7.848287
  F      -3.941319     -7.597065      8.945274
  H      -5.333324      1.490708      1.279750
  H      -5.742044      0.523472      2.727211
  H      -5.946915     -0.171938      1.106586
  H      -3.269403      0.623410      2.399391
  H      -3.428371     -0.036126      0.760677
  H      -4.514799     -1.990062      1.858634
  H      -2.012681     -1.883205      1.443584
  H      -2.103067     -1.794404      4.501248
  H      -1.775516     -0.356306      3.523838
  H       0.193227     -1.488937      2.463995
  H       0.337015     -1.258602      4.240257
  H      -8.254518     -0.534215      2.673195
  H      -7.835347     -0.452163      4.401388
  H      -9.544071     -0.472386      3.908391
  H      -9.244691     -2.802895      2.990916
  H      -8.944824     -2.714836      4.734892
  H      -6.551828     -2.610049      4.160325
  H      -7.841058     -4.631291      2.490822
  H      -8.828218     -5.047008      4.613674
  H      -7.572862     -6.261813      4.340613
  H      -5.999171     -4.750162      5.777325
  H      -7.506517     -3.947411      6.323573
  H       0.040463     -2.920057      7.890487
  H       1.082616     -4.287948      8.381177
  H      -0.640965     -4.274261      8.815637
  H       0.501919     -4.422729      5.956689
  H      -0.136475     -5.810587      6.839798
  H      -1.480880     -4.208954      5.149203
  H      -3.555115     -4.337301      6.756474
  H      -1.987894     -6.913681      7.280870
  H      -2.317499     -5.620870      8.445843
  H      -4.785058     -5.934522      8.122990
  H      -4.460176     -7.289286      7.005437
  N      -4.473693     -2.877180      4.943368
  N      -4.661864     -1.998756      5.655905
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.564113376079
  N      -2.775384     -3.466151      2.558719
  C      -2.138348     -4.251898      1.509210
  C      -2.133102     -5.712576      1.911963
  N      -3.437786     -6.076132      2.506043
  C      -4.506410     -6.228098      1.496539
  C      -5.858804     -6.024252      2.152501
  N      -5.827714     -4.849855      3.019707
  Mo     -4.040155     -4.382598      3.773040
  N      -3.313946     -5.602023      5.162673
  C      -2.691200     -6.838735      4.709640
  C      -3.335704     -7.250732      3.400295
  H      -2.837157     -7.661449      5.432158
  H      -1.594617     -6.723467      4.595282
  H      -4.356980     -7.604086      3.596850
  H      -2.778140     -8.067436      2.907330
  H      -6.609708     -5.896096      1.349467
  H      -6.163688     -6.939649      2.702156
  H      -4.351262     -5.450972      0.735050
  H      -4.437758     -7.213056      0.999292
  H      -1.089451     -3.939996      1.360711
  H      -2.646720     -4.106679      0.533061
  H      -1.370235     -5.864560      2.687530
  H      -1.894010     -6.373447      1.059048
  C      -5.318570      0.503627      1.714979
  C      -3.893392     -0.027431      1.783476
  N      -3.878875     -1.358617      2.383001
  C      -2.577938     -2.025189      2.398270
  C      -1.698000     -1.454532      3.522975
  C      -0.228927     -1.794974      3.426663
  F       0.013339     -3.185873      3.604636
  C      -8.564644     -0.893529      3.641669
  C      -8.560487     -2.413220      3.733089
  N      -7.226641     -2.946394      3.463851
  C      -7.175580     -4.400682      3.356145
  C      -7.742302     -5.202146      4.566221
  C      -7.113973     -4.850743      5.895972
  F      -7.373101     -5.875429      6.841541
  C       0.120452     -4.072741      8.050476
  C      -0.217631     -4.765827      6.729522
  N      -1.507871     -4.354315      6.179145
  C      -2.780902     -5.056355      6.421401
  C      -2.711151     -6.098556      7.546311
  C      -4.079960     -6.678683      7.832686
  F      -3.998717     -7.556473      8.939086
  H      -5.342979      1.508950      1.271574
  H      -5.759163      0.547292      2.720538
  H      -5.953008     -0.155067      1.101807
  H      -3.282096      0.648572      2.403069
  H      -3.435982     -0.022389      0.767966
  H      -4.539617     -1.962364      1.885387
  H      -2.041720     -1.859199      1.431379
  H      -2.103864     -1.780311      4.491474
  H      -1.752736     -0.352434      3.506331
  H       0.187231     -1.535145      2.439356
  H       0.346384     -1.279933      4.210408
  H      -8.266372     -0.564694      2.636370
  H      -7.859855     -0.456596      4.365716
  H      -9.564782     -0.492860      3.861811
  H      -9.245515     -2.834455      2.976935
  H      -8.962257     -2.721136      4.722077
  H      -6.567440     -2.621272      4.173488
  H      -7.840577     -4.652781      2.504983
  H      -8.834065     -5.066127      4.618009
  H      -7.563731     -6.271841      4.370142
  H      -6.020572     -4.749514      5.816039
  H      -7.528030     -3.921871      6.318200
  H       0.105251     -2.981037      7.920035
  H       1.119010     -4.371843      8.405738
  H      -0.604880     -4.326133      8.837138
  H       0.539578     -4.490575      5.979934
  H      -0.134998     -5.862813      6.859826
  H      -1.430448     -4.203928      5.174182
  H      -3.523464     -4.308578      6.745215
  H      -2.006890     -6.908092      7.305419
  H      -2.342390     -5.605662      8.457679
  H      -4.809289     -5.894177      8.086175
  H      -4.474025     -7.261335      6.986681
  N      -4.479228     -2.872159      4.940601
  N      -4.670243     -1.987356      5.644401
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.564615206768
  N      -2.796683     -3.449636      2.546406
  C      -2.150877     -4.231564      1.497766
  C      -2.129421     -5.692632      1.903952
  N      -3.427902     -6.066912      2.507153
  C      -4.501347     -6.229557      1.502582
  C      -5.854012     -6.039498      2.164541
  N      -5.828945     -4.867276      3.036350
  Mo     -4.039863     -4.380192      3.771686
  N      -3.287970     -5.584756      5.162872
  C      -2.662074     -6.821069      4.708418
  C      -3.311753     -7.240149      3.403124
  H      -2.800022     -7.642528      5.434045
  H      -1.566745     -6.700685      4.588319
  H      -4.329749     -7.599314      3.606050
  H      -2.752222     -8.053964      2.907741
  H      -6.607097     -5.914407      1.363006
  H      -6.150966     -6.959309      2.711211
  H      -4.356859     -5.450551      0.741031
  H      -4.424880     -7.213587      1.004689
  H      -1.104831     -3.910327      1.349330
  H      -2.659083     -4.092894      0.520706
  H      -1.360347     -5.836111      2.674832
  H      -1.889879     -6.353379      1.051138
  C      -5.326054      0.528570      1.704729
  C      -3.903268     -0.007461      1.783284
  N      -3.893872     -1.332326      2.398027
  C      -2.597287     -2.008244      2.393757
  C      -1.700311     -1.449138      3.511355
  C      -0.234568     -1.802353      3.403441
  F       0.002173     -3.191812      3.595479
  C      -8.576035     -0.910505      3.611063
  C      -8.571054     -2.429647      3.712984
  N      -7.232285     -2.962901      3.467642
  C      -7.178749     -4.417891      3.367333
  C      -7.750681     -5.212340      4.579527
  C      -7.143333     -4.840377      5.913665
  F      -7.432418     -5.843315      6.873361
  C       0.168710     -4.146046      8.075249
  C      -0.188726     -4.820370      6.749366
  N      -1.467580     -4.370360      6.202989
  C      -2.757282     -5.044691      6.426411
  C      -2.723555     -6.082590      7.557048
  C      -4.104332     -6.644441      7.820484
  F      -4.054762     -7.516880      8.932439
  H      -5.345222      1.528956      1.250492
  H      -5.770695      0.585021      2.707779
  H      -5.960129     -0.134466      1.095863
  H      -3.290207      0.672960      2.396533
  H      -3.443801     -0.016229      0.768761
  H      -4.567591     -1.934513      1.915878
  H      -2.073911     -1.834920      1.421143
  H      -2.102366     -1.770360      4.483308
  H      -1.744565     -0.346436      3.494186
  H       0.172490     -1.556412      2.408881
  H       0.352294     -1.281470      4.174517
  H      -8.263704     -0.587535      2.608228
  H      -7.882432     -0.467430      4.342023
  H      -9.579806     -0.510286      3.814451
  H      -9.243479     -2.857937      2.949752
  H      -8.986672     -2.731663      4.697920
  H      -6.586190     -2.634847      4.187487
  H      -7.840307     -4.674181      2.514862
  H      -8.844050     -5.084596      4.617617
  H      -7.560359     -6.282227      4.396539
  H      -6.047893     -4.753122      5.854095
  H      -7.553367     -3.898445      6.309930
  H       0.177046     -3.053247      7.954392
  H       1.161056     -4.469978      8.425858
  H      -0.560871     -4.390974      8.860499
  H       0.575968     -4.562505      6.001045
  H      -0.135286     -5.919828      6.873719
  H      -1.380231     -4.195451      5.203090
  H      -3.489496     -4.281245      6.736982
  H      -2.026114     -6.903354      7.335105
  H      -2.365235     -5.589206      8.472327
  H      -4.829386     -5.850764      8.057444
  H      -4.489136     -7.226667      6.969911
  N      -4.485217     -2.869825      4.944214
  N      -4.678250     -1.982291      5.644053
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.565094945866
  N      -2.822404     -3.432790      2.536106
  C      -2.169139     -4.210811      1.486708
  C      -2.128114     -5.671908      1.896182
  N      -3.418890     -6.059305      2.510540
  C      -4.497390     -6.236956      1.511620
  C      -5.849834     -6.061115      2.180078
  N      -5.831587     -4.887371      3.052095
  Mo     -4.042301     -4.378926      3.773742
  N      -3.260708     -5.567860      5.165270
  C      -2.629431     -6.802609      4.708999
  C      -3.284741     -7.230661      3.408787
  H      -2.756794     -7.622734      5.438238
  H      -1.535909     -6.674542      4.581632
  H      -4.298470     -7.597374      3.619457
  H      -2.722030     -8.040567      2.910733
  H      -6.606309     -5.943177      1.380685
  H      -6.136172     -6.983568      2.727801
  H      -4.365403     -5.456972      0.748949
  H      -4.411428     -7.220809      1.015044
  H      -1.127191     -3.878105      1.335492
  H      -2.680588     -4.079978      0.510403
  H      -1.351855     -5.805107      2.661611
  H      -1.887924     -6.331937      1.043081
  C      -5.333603      0.557542      1.694566
  C      -3.914743      0.012267      1.779477
  N      -3.911811     -1.305512      2.410152
  C      -2.619763     -1.991298      2.391898
  C      -1.711358     -1.442271      3.505942
  C      -0.249019     -1.807987      3.393699
  F      -0.020361     -3.196124      3.602264
  C      -8.575937     -0.924039      3.576973
  C      -8.578711     -2.442826      3.684543
  N      -7.236870     -2.980739      3.466234
  C      -7.183514     -4.436570      3.374799
  C      -7.762905     -5.222529      4.589002
  C      -7.176861     -4.831308      5.927585
  F      -7.498839     -5.812234      6.899149
  C       0.223185     -4.226327      8.093311
  C      -0.159730     -4.875429      6.761782
  N      -1.427220     -4.382628      6.225229
  C      -2.731312     -5.031641      6.432015
  C      -2.730821     -6.063035      7.568792
  C      -4.122442     -6.607427      7.810652
  F      -4.101853     -7.476434      8.925820
  H      -5.345383      1.551954      1.227305
  H      -5.778542      0.631571      2.696409
  H      -5.972031     -0.108695      1.093782
  H      -3.296211      0.695854      2.383989
  H      -3.455800     -0.011908      0.764906
  H      -4.597110     -1.906838      1.943271
  H      -2.104986     -1.811243      1.415847
  H      -2.113477     -1.758684      4.479594
  H      -1.746309     -0.339150      3.487536
  H       0.153438     -1.576971      2.393696
  H       0.346067     -1.281383      4.154489
  H      -8.242980     -0.605425      2.579368
  H      -7.894673     -0.480896      4.319379
  H      -9.581888     -0.519589      3.759943
  H      -9.237884     -2.872714      2.910885
  H      -9.013047     -2.739845      4.662822
  H      -6.604655     -2.650355      4.197179
  H      -7.840388     -4.697032      2.520135
  H      -8.857523     -5.101556      4.613191
  H      -7.563008     -6.292911      4.420237
  H      -6.079664     -4.759402      5.889818
  H      -7.581281     -3.876502      6.297688
  H       0.257822     -3.132680      7.985870
  H       1.209282     -4.578845      8.433708
  H      -0.507782     -4.463381      8.879535
  H       0.610057     -4.634101      6.012959
  H      -0.137843     -5.977046      6.875360
  H      -1.332492     -4.180908      5.231374
  H      -3.453230     -4.253487      6.729556
  H      -2.040690     -6.895072      7.366546
  H      -2.382537     -5.567768      8.486930
  H      -4.842355     -5.805107      8.034387
  H      -4.499469     -7.187352      6.955016
  N      -4.493059     -2.869193      4.952608
  N      -4.687181     -1.982507      5.653005
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.565585936805
  N      -2.849313     -3.416028      2.529159
  C      -2.190396     -4.190328      1.477763
  C      -2.127047     -5.650799      1.890646
  N      -3.408907     -6.052881      2.516976
  C      -4.491832     -6.248433      1.523895
  C      -5.843764     -6.086052      2.198609
  N      -5.833112     -4.907721      3.066726
  Mo     -4.045195     -4.377952      3.780126
  N      -3.232795     -5.551668      5.170269
  C      -2.594010     -6.783596      4.712179
  C      -3.254212     -7.221850      3.417353
  H      -2.709113     -7.602308      5.445149
  H      -1.502732     -6.645584      4.577344
  H      -4.262889     -7.597742      3.636011
  H      -2.686903     -8.026698      2.916493
  H      -6.604303     -5.978495      1.401728
  H      -6.117954     -7.009298      2.750892
  H      -4.372927     -5.468628      0.759052
  H      -4.395384     -7.232812      1.030549
  H      -1.153739     -3.844532      1.320568
  H      -2.708409     -4.068828      0.503867
  H      -1.343129     -5.772170      2.650199
  H      -1.885896     -6.309694      1.037064
  C      -5.343157      0.586490      1.683067
  C      -3.929471      0.028526      1.768840
  N      -3.931973     -1.279523      2.419969
  C      -2.644088     -1.974606      2.390604
  C      -1.725547     -1.431688      3.499858
  C      -0.264910     -1.800866      3.378436
  F      -0.036659     -3.187744      3.594958
  C      -8.568586     -0.934688      3.549179
  C      -8.582342     -2.453652      3.652831
  N      -7.238380     -2.997405      3.461799
  C      -7.187318     -4.453829      3.377595
  C      -7.777643     -5.230840      4.591806
  C      -7.214125     -4.822736      5.935373
  F      -7.572510     -5.781762      6.915697
  C       0.276555     -4.317818      8.112068
  C      -0.134524     -4.933798      6.773212
  N      -1.388415     -4.392693      6.250100
  C      -2.705423     -5.018291      6.439895
  C      -2.736597     -6.042718      7.582178
  C      -4.138592     -6.568721      7.805093
  F      -4.143742     -7.438471      8.919556
  H      -5.347224      1.572545      1.198306
  H      -5.781970      0.684511      2.685572
  H      -5.991642     -0.083314      1.097267
  H      -3.300642      0.715911      2.358536
  H      -3.476625     -0.015429      0.752124
  H      -4.628756     -1.882009      1.971832
  H      -2.137138     -1.790124      1.411325
  H      -2.123285     -1.747730      4.475499
  H      -1.758408     -0.328450      3.482598
  H       0.129420     -1.577347      2.373515
  H       0.337379     -1.269865      4.130401
  H      -8.211199     -0.615280      2.560400
  H      -7.901470     -0.497429      4.307734
  H      -9.576025     -0.525024      3.710741
  H      -9.227129     -2.879155      2.864885
  H      -9.038175     -2.750574      4.621268
  H      -6.620767     -2.666377      4.204823
  H      -7.837868     -4.716930      2.519085
  H      -8.873091     -5.114533      4.600874
  H      -7.570631     -6.301932      4.437340
  H      -6.115549     -4.767330      5.921869
  H      -7.611730     -3.855578      6.279618
  H       0.342391     -3.224045      8.022322
  H       1.254333     -4.704229      8.439257
  H      -0.455739     -4.546892      8.899288
  H       0.640056     -4.708513      6.024047
  H      -0.148189     -6.036844      6.871075
  H      -1.287032     -4.162288      5.263130
  H      -3.417182     -4.226353      6.724674
  H      -2.055598     -6.886327      7.397743
  H      -2.395912     -5.546122      8.502423
  H      -4.851079     -5.757642      8.021488
  H      -4.511439     -7.142437      6.943474
  N      -4.501109     -2.869994      4.965705
  N      -4.695482     -1.986835      5.670498
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.566062680803
  N      -2.876014     -3.400469      2.522702
  C      -2.213813     -4.171671      1.468413
  C      -2.126883     -5.630509      1.885510
  N      -3.399027     -6.047379      2.524552
  C      -4.486163     -6.262640      1.538105
  C      -5.836578     -6.113186      2.220187
  N      -5.833613     -4.927707      3.080593
  Mo     -4.048090     -4.376107      3.787958
  N      -3.204139     -5.534649      5.174807
  C      -2.557347     -6.763523      4.715624
  C      -3.222387     -7.213221      3.426997
  H      -2.659276     -7.580105      5.452987
  H      -1.468689     -6.614936      4.572623
  H      -4.225314     -7.599307      3.654246
  H      -2.649769     -8.012425      2.923275
  H      -6.602618     -6.019180      1.427026
  H      -6.096589     -7.035604      2.780333
  H      -4.381373     -5.483979      0.770193
  H      -4.378973     -7.247997      1.049188
  H      -1.183358     -3.812406      1.302105
  H      -2.741193     -4.061008      0.498379
  H      -1.335167     -5.738683      2.639005
  H      -1.884668     -6.288666      1.031746
  C      -5.356829      0.612383      1.679551
  C      -3.947379      0.043563      1.760915
  N      -3.952904     -1.257479      2.425766
  C      -2.667929     -1.959322      2.389445
  C      -1.743638     -1.420701      3.496461
  C      -0.284704     -1.794853      3.372378
  F      -0.060376     -3.181128      3.597611
  C      -8.557971     -0.943688      3.516076
  C      -8.583720     -2.462675      3.616406
  N      -7.238470     -3.013008      3.453271
  C      -7.189929     -4.470197      3.378059
  C      -7.792161     -5.236845      4.592643
  C      -7.250912     -4.810790      5.940146
  F      -7.647615     -5.745314      6.929059
  C       0.328695     -4.414858      8.125980
  C      -0.110898     -4.992233      6.779089
  N      -1.348921     -4.399932      6.272062
  C      -2.678138     -5.002673      6.446226
  C      -2.738637     -6.019139      7.594172
  C      -4.150161     -6.526106      7.801882
  F      -4.177782     -7.397146      8.914870
  H      -5.355608      1.592697      1.183099
  H      -5.787841      0.727764      2.683724
  H      -6.015400     -0.058181      1.106052
  H      -3.308428      0.732354      2.338249
  H      -3.502306     -0.013944      0.741340
  H      -4.657562     -1.861159      1.991744
  H      -2.165402     -1.771352      1.408578
  H      -2.140754     -1.735012      4.472905
  H      -1.773950     -0.317364      3.479037
  H       0.106477     -1.579294      2.364467
  H       0.322192     -1.260839      4.118485
  H      -8.176120     -0.624633      2.536381
  H      -7.905007     -0.512341      4.290208
  H      -9.566079     -0.527785      3.655838
  H      -9.213940     -2.883746      2.814477
  H      -9.061596     -2.758488      4.574498
  H      -6.635445     -2.680421      4.207669
  H      -7.833514     -4.736984      2.515571
  H      -8.888153     -5.124488      4.586743
  H      -7.579438     -6.308928      4.453926
  H      -6.151714     -4.772529      5.951684
  H      -7.640790     -3.831038      6.256291
  H       0.430142     -3.322370      8.056147
  H       1.295442     -4.839146      8.438643
  H      -0.405730     -4.634755      8.913775
  H       0.668232     -4.782537      6.029802
  H      -0.162689     -6.095356      6.858168
  H      -1.242278     -4.140417      5.292938
  H      -3.378972     -4.197206      6.718654
  H      -2.068088     -6.874208      7.425160
  H      -2.402622     -5.521249      8.515420
  H      -4.853891     -5.705997      8.013503
  H      -4.521358     -7.092965      6.935024
  N      -4.509054     -2.870161      4.979186
  N      -4.703247     -1.991317      5.689452
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.566326127460
  N      -2.907847     -3.378209      2.521844
  C      -2.241722     -4.146315      1.462742
  C      -2.126918     -5.603503      1.883438
  N      -3.388583     -6.039033      2.535297
  C      -4.479421     -6.276709      1.555178
  C      -5.828182     -6.142562      2.246243
  N      -5.834067     -4.946895      3.096553
  Mo     -4.052801     -4.371839      3.802956
  N      -3.169943     -5.515492      5.183256
  C      -2.515572     -6.741847      4.720425
  C      -3.186455     -7.202632      3.438438
  H      -2.602949     -7.556383      5.461743
  H      -1.430067     -6.581906      4.567310
  H      -4.182635     -7.599979      3.675109
  H      -2.607674     -7.994627      2.930157
  H      -6.602010     -6.065795      1.458214
  H      -6.069845     -7.063293      2.817464
  H      -4.390927     -5.498025      0.785531
  H      -4.358712     -7.262418      1.070160
  H      -1.219134     -3.770115      1.284321
  H      -2.782143     -4.048857      0.498156
  H      -1.327845     -5.695576      2.631237
  H      -1.881365     -6.259920      1.029414
  C      -5.365960      0.622335      1.634288
  C      -3.959468      0.050529      1.729385
  N      -3.981781     -1.238737      2.415585
  C      -2.698886     -1.938218      2.392266
  C      -1.788076     -1.398364      3.505301
  C      -0.326703     -1.765860      3.396683
  F      -0.098013     -3.151226      3.623471
  C      -8.543647     -0.954491      3.504650
  C      -8.586476     -2.468782      3.575220
  N      -7.237932     -3.025733      3.447220
  C      -7.193266     -4.482846      3.375738
  C      -7.813359     -5.238733      4.587522
  C      -7.300002     -4.793785      5.942131
  F      -7.746999     -5.701379      6.939167
  C       0.407891     -4.541503      8.129602
  C      -0.078417     -5.073150      6.778907
  N      -1.297760     -4.409909      6.299138
  C      -2.642779     -4.984510      6.456190
  C      -2.737692     -5.993075      7.609161
  C      -4.160269     -6.475061      7.801451
  F      -4.214012     -7.351250      8.909596
  H      -5.343564      1.593503      1.117951
  H      -5.807106      0.763140      2.640585
  H      -6.033661     -0.057017      1.066978
  H      -3.314299      0.747837      2.299560
  H      -3.504539     -0.024490      0.708205
  H      -4.686700     -1.849322      1.990711
  H      -2.190250     -1.746447      1.416127
  H      -2.192590     -1.715956      4.479658
  H      -1.825896     -0.296682      3.484666
  H       0.071376     -1.545229      2.392554
  H       0.271862     -1.235053      4.149152
  H      -8.122064     -0.622210      2.548775
  H      -7.914117     -0.545695      4.306912
  H      -9.554446     -0.532704      3.615940
  H      -9.193876     -2.870049      2.748778
  H      -9.100171     -2.774781      4.509549
  H      -6.655628     -2.696746      4.219980
  H      -7.826031     -4.750177      2.505801
  H      -8.909796     -5.129670      4.563015
  H      -7.595433     -6.312080      4.466479
  H      -6.199324     -4.778812      5.986176
  H      -7.680122     -3.798436      6.226140
  H       0.560394     -3.448454      8.077354
  H       1.362485     -5.019882      8.419399
  H      -0.327823     -4.741885      8.923862
  H       0.703527     -4.885850      6.025336
  H      -0.181641     -6.177642      6.835019
  H      -1.188470     -4.112301      5.330458
  H      -3.328175     -4.161117      6.715436
  H      -2.083609     -6.863482      7.456248
  H      -2.403310     -5.495363      8.530079
  H      -4.849609     -5.642540      8.011322
  H      -4.532952     -7.030178      6.928762
  N      -4.513081     -2.873443      5.002621
  N      -4.706848     -1.996004      5.718015
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.565089253910
  N      -2.937358     -3.360474      2.532762
  C      -2.271492     -4.128501      1.466951
  C      -2.130648     -5.582465      1.889899
  N      -3.383043     -6.035932      2.550349
  C      -4.472173     -6.296299      1.573028
  C      -5.819397     -6.173699      2.268389
  N      -5.836283     -4.964065      3.103415
  Mo     -4.063668     -4.368612      3.825789
  N      -3.142763     -5.501600      5.195995
  C      -2.481642     -6.725695      4.728882
  C      -3.157051     -7.197170      3.453133
  H      -2.554610     -7.537785      5.473942
  H      -1.400111     -6.554040      4.564684
  H      -4.146154     -7.605437      3.697539
  H      -2.570953     -7.981143      2.940977
  H      -6.599659     -6.116713      1.486119
  H      -6.042369     -7.088810      2.853810
  H      -4.396914     -5.518101      0.803090
  H      -4.336608     -7.282320      1.093080
  H      -1.258183     -3.736307      1.273707
  H      -2.828153     -4.044826      0.510469
  H      -1.327863     -5.657812      2.634887
  H      -1.879140     -6.236434      1.035877
  C      -5.353524      0.651574      1.604078
  C      -3.967490      0.032794      1.693847
  N      -3.998768     -1.220250      2.404822
  C      -2.720083     -1.922929      2.403987
  C      -1.823361     -1.377897      3.524952
  C      -0.356789     -1.743821      3.435602
  F      -0.132455     -3.136292      3.646828
  C      -8.551506     -0.954155      3.500027
  C      -8.599371     -2.479147      3.533276
  N      -7.245512     -3.035609      3.433434
  C      -7.199709     -4.495071      3.361464
  C      -7.838634     -5.240868      4.568988
  C      -7.345695     -4.782004      5.928075
  F      -7.835740     -5.668658      6.921805
  C       0.464801     -4.646162      8.113000
  C      -0.061108     -5.131261      6.761848
  N      -1.259250     -4.404385      6.316181
  C      -2.609769     -4.964110      6.465226
  C      -2.720382     -5.964502      7.619428
  C      -4.146423     -6.431007      7.806808
  F      -4.208087     -7.313726      8.908094
  H      -5.323177      1.579835      1.063438
  H      -5.760152      0.851037      2.579791
  H      -6.044905      0.000578      1.093760
  H      -3.297306      0.712032      2.218061
  H      -3.539838     -0.086500      0.689016
  H      -4.701728     -1.833240      2.003314
  H      -2.198230     -1.738690      1.434844
  H      -2.238634     -1.700915      4.494191
  H      -1.868203     -0.273845      3.504001
  H       0.055511     -1.507708      2.441548
  H       0.234112     -1.229060      4.204001
  H      -8.104810     -0.595546      2.566792
  H      -7.936978     -0.562007      4.334409
  H      -9.567044     -0.533545      3.587010
  H      -9.192286     -2.865479      2.678975
  H      -9.137488     -2.805562      4.445831
  H      -6.680567     -2.707974      4.223453
  H      -7.819427     -4.763761      2.481102
  H      -8.933977     -5.129986      4.530426
  H      -7.623226     -6.316470      4.464284
  H      -6.247367     -4.789363      6.000254
  H      -7.713658     -3.776446      6.188710
  H       0.655353     -3.559113      8.075759
  H       1.406567     -5.163899      8.371739
  H      -0.262164     -4.832627      8.918911
  H       0.717787     -4.955585      6.002681
  H      -0.206841     -6.230935      6.789810
  H      -1.154522     -4.071430      5.359664
  H      -3.281327     -4.130174      6.718515
  H      -2.081890     -6.844236      7.472385
  H      -2.381657     -5.466993      8.537919
  H      -4.824453     -5.589795      8.023843
  H      -4.523386     -6.975772      6.928236
  N      -4.514369     -2.881050      5.034945
  N      -4.710542     -2.004941      5.755301
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.562583820707
  N      -2.956624     -3.381784      2.527699
  C      -2.296372     -4.155311      1.462690
  C      -2.143337     -5.604314      1.895467
  N      -3.388698     -6.065711      2.562752
  C      -4.475086     -6.350446      1.588253
  C      -5.821613     -6.228266      2.279361
  N      -5.846387     -5.004904      3.093224
  Mo     -4.080655     -4.384839      3.829860
  N      -3.136647     -5.502388      5.201723
  C      -2.467144     -6.723112      4.744046
  C      -3.145418     -7.216478      3.475503
  H      -2.525826     -7.528843      5.500720
  H      -1.389305     -6.537512      4.570253
  H      -4.129438     -7.636148      3.727473
  H      -2.551012     -7.996501      2.969228
  H      -6.604641     -6.188557      1.498968
  H      -6.036161     -7.134900      2.880383
  H      -4.406610     -5.580795      0.808324
  H      -4.331327     -7.341706      1.123070
  H      -1.287952     -3.757404      1.261263
  H      -2.860983     -4.082629      0.510106
  H      -1.337530     -5.665216      2.640832
  H      -1.889554     -6.262394      1.044907
  C      -5.314208      0.813030      1.709355
  C      -3.963465      0.112294      1.738363
  N      -3.990607     -1.201821      2.427501
  C      -2.719422     -1.943391      2.405373
  C      -1.785209     -1.416540      3.522387
  C      -0.319783     -1.801954      3.391009
  F      -0.119926     -3.209396      3.559865
  C      -8.570863     -0.965364      3.457487
  C      -8.611085     -2.519333      3.502947
  N      -7.259870     -3.071108      3.400859
  C      -7.212455     -4.536958      3.340371
  C      -7.853964     -5.270596      4.555143
  C      -7.358735     -4.800833      5.907063
  F      -7.847342     -5.679608      6.894547
  C       0.431622     -4.628015      8.095346
  C      -0.077878     -5.101355      6.739667
  N      -1.264467     -4.376570      6.309391
  C      -2.601679     -4.944046      6.461728
  C      -2.706947     -5.928163      7.624324
  C      -4.130594     -6.392492      7.815315
  F      -4.185774     -7.267499      8.926983
  H      -5.279335      1.811341      1.178455
  H      -5.646644      0.993141      2.737016
  H      -6.054869      0.181245      1.185868
  H      -3.248494      0.767244      2.266680
  H      -3.597601      0.015074      0.697176
  H      -4.719799     -1.805781      2.011084
  H      -2.200675     -1.767885      1.432397
  H      -2.183026     -1.750594      4.488692
  H      -1.816016     -0.302228      3.526692
  H       0.075731     -1.553898      2.396212
  H       0.303944     -1.309724      4.156346
  H      -8.140756     -0.599736      2.510191
  H      -7.943925     -0.555621      4.296492
  H      -9.582717     -0.549087      3.545369
  H      -9.214597     -2.921076      2.643413
  H      -9.136115     -2.851031      4.427862
  H      -6.691804     -2.733314      4.186789
  H      -7.829351     -4.815293      2.456951
  H      -8.946915     -5.154864      4.516523
  H      -7.645567     -6.350153      4.463092
  H      -6.269611     -4.814898      5.982434
  H      -7.718433     -3.795869      6.164765
  H       0.591471     -3.559495      8.073540
  H       1.367832     -5.112640      8.335865
  H      -0.272156     -4.833456      8.903994
  H       0.691741     -4.908902      5.982807
  H      -0.211887     -6.186442      6.749811
  H      -1.162965     -4.038688      5.359481
  H      -3.273518     -4.112855      6.711302
  H      -2.066545     -6.807016      7.482367
  H      -2.371477     -5.421205      8.539688
  H      -4.813619     -5.545175      8.028084
  H      -4.502748     -6.946026      6.934338
  N      -4.532424     -2.891648      5.030813
  N      -4.732071     -2.014459      5.741746
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.563651527926
  N      -2.939543     -3.380452      2.519104
  C      -2.278763     -4.149263      1.456695
  C      -2.137469     -5.600696      1.884213
  N      -3.387191     -6.055598      2.545271
  C      -4.478789     -6.327654      1.572439
  C      -5.825293     -6.200739      2.269200
  N      -5.840270     -4.984472      3.088655
  Mo     -4.072294     -4.376395      3.812357
  N      -3.148012     -5.502962      5.179952
  C      -2.480972     -6.724507      4.727036
  C      -3.153594     -7.208963      3.454402
  H      -2.549475     -7.531725      5.479283
  H      -1.401056     -6.546390      4.562271
  H      -4.140367     -7.625430      3.701751
  H      -2.561717     -7.991499      2.948096
  H      -6.611101     -6.153962      1.489984
  H      -6.044643     -7.110229      2.868015
  H      -4.407856     -5.557345      0.790684
  H      -4.345087     -7.318656      1.103481
  H      -1.266021     -3.757842      1.260810
  H      -2.837242     -4.068277      0.501374
  H      -1.334134     -5.671024      2.630832
  H      -1.884629     -6.257801      1.033109
  C      -5.355228      0.701754      1.652115
  C      -3.968058      0.081414      1.718569
  N      -3.994894     -1.221763      2.404020
  C      -2.713267     -1.938696      2.398197
  C      -1.802601     -1.402319      3.522228
  C      -0.347975     -1.750581      3.394426
  F      -0.115339     -3.136803      3.561322
  C      -8.456753     -1.008264      3.558758
  C      -8.547453     -2.490686      3.559363
  N      -7.218811     -3.059616      3.431146
  C      -7.198898     -4.508675      3.347687
  C      -7.840668     -5.253397      4.551707
  C      -7.344914     -4.802465      5.907111
  F      -7.827040     -5.690874      6.895848
  C       0.428425     -4.603560      8.104888
  C      -0.078253     -5.092516      6.748246
  N      -1.277146     -4.388945      6.307234
  C      -2.626918     -4.951663      6.450830
  C      -2.756466     -5.938132      7.629901
  C      -4.197911     -6.391958      7.808163
  F      -4.277387     -7.269196      8.923760
  H      -5.327069      1.688020      1.131811
  H      -5.760830      0.853776      2.677879
  H      -6.049393      0.035548      1.093419
  H      -3.293830      0.763018      2.278648
  H      -3.545391      0.003427      0.681871
  H      -4.702288     -1.833307      1.974699
  H      -2.186906     -1.753447      1.428816
  H      -2.191812     -1.735734      4.486154
  H      -1.850305     -0.304785      3.526445
  H       0.038962     -1.497394      2.400464
  H       0.256526     -1.243794      4.163576
  H      -7.996839     -0.651177      2.635737
  H      -7.849155     -0.670679      4.369389
  H      -9.446316     -0.570873      3.671329
  H      -9.134336     -2.828116      2.724688
  H      -9.095104     -2.819168      4.462740
  H      -6.649217     -2.757866      4.208139
  H      -7.820512     -4.764435      2.471385
  H      -8.934559     -5.137230      4.518067
  H      -7.632164     -6.326367      4.440145
  H      -6.248802     -4.803746      5.980134
  H      -7.712193     -3.804330      6.173909
  H       0.593018     -3.523855      8.073984
  H       1.371292     -5.092544      8.367125
  H      -0.290854     -4.806865      8.906236
  H       0.697389     -4.904021      5.991128
  H      -0.206889     -6.184746      6.774124
  H      -1.167468     -4.061089      5.348655
  H      -3.306996     -4.114431      6.685006
  H      -2.109675     -6.823716      7.500536
  H      -2.429902     -5.431861      8.552960
  H      -4.878404     -5.545004      8.009598
  H      -4.567927     -6.940675      6.928764
  N      -4.542208     -2.884041      5.010657
  N      -4.732688     -2.010566      5.722710
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.563591640021
  N      -2.930867     -3.361518      2.531684
  C      -2.272317     -4.126703      1.464658
  C      -2.131453     -5.579892      1.887524
  N      -3.382887     -6.035057      2.549566
  C      -4.477822     -6.303865      1.580132
  C      -5.821694     -6.180682      2.289647
  N      -5.834187     -4.963692      3.107417
  Mo     -4.062554     -4.359525      3.822614
  N      -3.141547     -5.490919      5.184598
  C      -2.479100     -6.715395      4.726306
  C      -3.153336     -7.191486      3.453383
  H      -2.550805     -7.523828      5.473813
  H      -1.397665     -6.543666      4.559981
  H      -4.140650     -7.603799      3.700472
  H      -2.565050     -7.975484      2.942345
  H      -6.613117     -6.136289      1.515627
  H      -6.035156     -7.090340      2.890763
  H      -4.411991     -5.532501      0.798308
  H      -4.346029     -7.294202      1.108390
  H      -1.260250     -3.735782      1.264159
  H      -2.834668     -4.043271      0.512263
  H      -1.327815     -5.653862      2.631288
  H      -1.879486     -6.233857      1.033910
  C      -5.371138      0.588856      1.639856
  C      -3.957619      0.035584      1.727713
  N      -3.998096     -1.236519      2.404222
  C      -2.710370     -1.921265      2.420209
  C      -1.830435     -1.382360      3.554523
  C      -0.370375     -1.721286      3.458853
  F      -0.127703     -3.104396      3.639793
  C      -8.576798     -0.932770      3.441135
  C      -8.602801     -2.468929      3.506233
  N      -7.245539     -3.033146      3.417601
  C      -7.195804     -4.496091      3.362651
  C      -7.830950     -5.238360      4.573958
  C      -7.339630     -4.772293      5.933140
  F      -7.830333     -5.650210      6.947462
  C       0.513477     -4.693490      8.088440
  C      -0.046237     -5.144588      6.728807
  N      -1.249199     -4.400589      6.303566
  C      -2.612119     -4.948154      6.454554
  C      -2.733467     -5.943245      7.625353
  C      -4.163006     -6.401748      7.822771
  F      -4.225219     -7.284318      8.916207
  H      -5.340321      1.536029      1.130808
  H      -5.835703      0.732219      2.644228
  H      -6.033911     -0.089195      1.073534
  H      -3.310261      0.726850      2.299766
  H      -3.490606     -0.033641      0.705746
  H      -4.672712     -1.853597      1.963066
  H      -2.174297     -1.726731      1.457070
  H      -2.238701     -1.721320      4.519330
  H      -1.889396     -0.290712      3.551998
  H       0.041780     -1.464746      2.466780
  H       0.205826     -1.211854      4.240593
  H      -8.128231     -0.600466      2.487769
  H      -7.972693     -0.514245      4.279329
  H      -9.600045     -0.504012      3.511459
  H      -9.185920     -2.875261      2.648358
  H      -9.144803     -2.776469      4.430428
  H      -6.678185     -2.690624      4.203795
  H      -7.813731     -4.772446      2.484215
  H      -8.928993     -5.128983      4.533821
  H      -7.613144     -6.314594      4.472507
  H      -6.236137     -4.776821      6.004730
  H      -7.713492     -3.759211      6.183316
  H       0.735254     -3.591243      8.070383
  H       1.458999     -5.244021      8.342724
  H      -0.220125     -4.887242      8.891160
  H       0.737685     -4.973718      5.966044
  H      -0.220657     -6.254171      6.745219
  H      -1.149625     -4.067016      5.344131
  H      -3.282903     -4.104359      6.695380
  H      -2.095794     -6.828481      7.480758
  H      -2.390678     -5.443510      8.541990
  H      -4.825621     -5.565614      8.043403
  H      -4.552654     -6.943022      6.958163
  N      -4.521304     -2.870936      5.019591
  N      -4.711007     -1.992796      5.737972
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.565389192440
  N      -2.951381     -3.371562      2.537075
  C      -2.293578     -4.143943      1.471066
  C      -2.140583     -5.593954      1.899643
  N      -3.386912     -6.056993      2.563586
  C      -4.470393     -6.342247      1.589537
  C      -5.816423     -6.213416      2.278554
  N      -5.841838     -4.988800      3.087151
  Mo     -4.082832     -4.370163      3.830594
  N      -3.142979     -5.489685      5.195905
  C      -2.471619     -6.711887      4.744057
  C      -3.144847     -7.206444      3.475095
  H      -2.531189     -7.515089      5.501449
  H      -1.393628     -6.527290      4.570815
  H      -4.127047     -7.628909      3.724472
  H      -2.547256     -7.985975      2.970434
  H      -6.595772     -6.175248      1.499665
  H      -6.032860     -7.115551      2.880344
  H      -4.399414     -5.579247      0.806134
  H      -4.329084     -7.335971      1.128450
  H      -1.286095     -3.746594      1.267586
  H      -2.859562     -4.070296      0.520451
  H      -1.335921     -5.656787      2.644049
  H      -1.884524     -6.249309      1.047995
  C      -5.337396      0.729936      1.696029
  C      -3.967997      0.064747      1.730606
  N      -3.994236     -1.213501      2.418244
  C      -2.718139     -1.936353      2.410861
  C      -1.801832     -1.397096      3.526606
  C      -0.327811     -1.793699      3.411338
  F      -0.137105     -3.210933      3.608771
  C      -8.556530     -0.971207      3.503183
  C      -8.598893     -2.500469      3.501044
  N      -7.246118     -3.055396      3.397462
  C      -7.205560     -4.516315      3.326579
  C      -7.856250     -5.256277      4.530093
  C      -7.367393     -4.793068      5.889537
  F      -7.860269     -5.674126      6.881204
  C       0.452097     -4.664526      8.087932
  C      -0.078686     -5.108709      6.724815
  N      -1.269960     -4.364222      6.304995
  C      -2.610792     -4.929552      6.457162
  C      -2.708681     -5.909500      7.623138
  C      -4.126076     -6.380107      7.824370
  F      -4.169079     -7.247153      8.940743
  H      -5.307957      1.692648      1.170912
  H      -5.694452      0.914522      2.696421
  H      -6.060436      0.101992      1.184207
  H      -3.268646      0.719989      2.250461
  H      -3.585165     -0.039908      0.705981
  H      -4.703290     -1.819433      2.004118
  H      -2.190275     -1.768396      1.440383
  H      -2.218631     -1.721445      4.502925
  H      -1.832808     -0.278818      3.514973
  H       0.094295     -1.561753      2.407754
  H       0.279878     -1.289229      4.178686
  H      -8.102948     -0.589731      2.585106
  H      -7.946723     -0.592988      4.351739
  H      -9.571987     -0.556965      3.595460
  H      -9.184590     -2.869484      2.630371
  H      -9.147129     -2.847234      4.398917
  H      -6.679991     -2.727073      4.187598
  H      -7.815460     -4.782753      2.438657
  H      -8.952000     -5.139687      4.484216
  H      -7.646772     -6.334612      4.432192
  H      -6.269463     -4.802542      5.969948
  H      -7.736840     -3.788519      6.146468
  H       0.639401     -3.583416      8.078052
  H       1.392305     -5.180417      8.328903
  H      -0.265133     -4.873037      8.894184
  H       0.698003     -4.919880      5.967296
  H      -0.235749     -6.202056      6.726220
  H      -1.170959     -4.024608      5.351746
  H      -3.283683     -4.100590      6.703409
  H      -2.064145     -6.783270      7.478905
  H      -2.370629     -5.397786      8.533787
  H      -4.813300     -5.535294      8.035438
  H      -4.499993     -6.942539      6.947872
  N      -4.544404     -2.878568      5.027479
  N      -4.733799     -1.995130      5.745863
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.564733913697
  N      -2.950322     -3.379847      2.537387
  C      -2.296063     -4.144843      1.465785
  C      -2.144299     -5.596065      1.887044
  N      -3.387532     -6.060861      2.555332
  C      -4.481627     -6.338512      1.588457
  C      -5.825724     -6.217535      2.293494
  N      -5.844579     -4.998296      3.107486
  Mo     -4.077760     -4.382017      3.833122
  N      -3.131293     -5.507339      5.186730
  C      -2.462914     -6.725974      4.729842
  C      -3.140342     -7.213374      3.461029
  H      -2.522782     -7.531207      5.483866
  H      -1.384963     -6.543580      4.556424
  H      -4.122131     -7.638257      3.713493
  H      -2.544340     -7.990053      2.949846
  H      -6.617800     -6.178734      1.519970
  H      -6.033941     -7.125719      2.898311
  H      -4.419443     -5.570322      0.804481
  H      -4.343216     -7.329413      1.120544
  H      -1.286089     -3.749210      1.259718
  H      -2.865166     -4.064323      0.515984
  H      -1.334928     -5.664551      2.627509
  H      -1.892774     -6.247678      1.031292
  C      -5.330438      0.725400      1.621768
  C      -3.953381      0.083641      1.713213
  N      -4.005199     -1.219588      2.406781
  C      -2.727810     -1.939325      2.414760
  C      -1.838440     -1.402415      3.549609
  C      -0.386390     -1.709026      3.426076
  F      -0.120253     -3.081525      3.566977
  C      -8.478962     -0.964965      3.489935
  C      -8.558093     -2.490317      3.536728
  N      -7.227110     -3.064389      3.425607
  C      -7.204643     -4.522278      3.361230
  C      -7.848713     -5.261099      4.570023
  C      -7.350864     -4.812246      5.916841
  F      -7.842325     -5.695114      6.896678
  C       0.457322     -4.655049      8.084941
  C      -0.061244     -5.117303      6.726951
  N      -1.255552     -4.394989      6.319337
  C      -2.603607     -4.955549      6.456228
  C      -2.739218     -5.942312      7.629871
  C      -4.186610     -6.384338      7.806066
  F      -4.279369     -7.267602      8.918431
  H      -5.275901      1.697361      1.087539
  H      -5.729970      0.899255      2.626181
  H      -6.043845      0.078164      1.074743
  H      -3.268200      0.759085      2.277093
  H      -3.522575     -0.005021      0.681641
  H      -4.718730     -1.829503      1.967103
  H      -2.192480     -1.752548      1.453072
  H      -2.218368     -1.750698      4.507230
  H      -1.909740     -0.314064      3.566073
  H      -0.010911     -1.429595      2.444597
  H       0.200908     -1.206879      4.207637
  H      -8.028958     -0.618722      2.541066
  H      -7.863418     -0.585262      4.315930
  H      -9.470523     -0.524652      3.588490
  H      -9.152686     -2.864475      2.687662
  H      -9.094900     -2.808028      4.462759
  H      -6.655720     -2.742992      4.203686
  H      -7.826018     -4.786197      2.482484
  H      -8.938631     -5.141870      4.538016
  H      -7.646422     -6.334285      4.464029
  H      -6.261780     -4.820480      5.991611
  H      -7.705581     -3.815907      6.181036
  H       0.619722     -3.585070      8.070735
  H       1.394978     -5.144164      8.325104
  H      -0.248320     -4.867498      8.891246
  H       0.699442     -4.917121      5.967016
  H      -0.191655     -6.201281      6.730027
  H      -1.152158     -4.045583      5.365946
  H      -3.276263     -4.117939      6.690240
  H      -2.103025     -6.831471      7.499042
  H      -2.405050     -5.439490      8.550294
  H      -4.858804     -5.530033      8.009360
  H      -4.562849     -6.923020      6.923687
  N      -4.542877     -2.901516      5.035949
  N      -4.733678     -2.031297      5.751941
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.565676307146
  N      -2.942332     -3.370095      2.521747
  C      -2.293890     -4.138016      1.451061
  C      -2.136450     -5.587208      1.886078
  N      -3.378156     -6.049604      2.557193
  C      -4.470646     -6.337543      1.592131
  C      -5.812708     -6.218454      2.299070
  N      -5.832694     -4.990931      3.100237
  Mo     -4.069753     -4.363690      3.820019
  N      -3.131253     -5.474930      5.184001
  C      -2.463048     -6.699075      4.738886
  C      -3.134234     -7.195447      3.470811
  H      -2.527672     -7.499460      5.497733
  H      -1.384227     -6.520401      4.569441
  H      -4.116090     -7.618806      3.722609
  H      -2.538500     -7.976549      2.966534
  H      -6.608609     -6.192925      1.525379
  H      -6.015647     -7.123764      2.914386
  H      -4.411531     -5.574619      0.801268
  H      -4.331825     -7.332372      1.131967
  H      -1.284643     -3.741415      1.236141
  H      -2.868822     -4.065062      0.502191
  H      -1.325959     -5.647168      2.627156
  H      -1.884300     -6.246054      1.035523
  C      -5.370391      0.706001      1.714254
  C      -3.977736      0.096306      1.751541
  N      -3.991378     -1.205627      2.427752
  C      -2.710129     -1.927195      2.408020
  C      -1.791098     -1.405117      3.534164
  C      -0.331076     -1.783292      3.411377
  F      -0.122718     -3.182034      3.578968
  C      -8.557452     -1.001978      3.463168
  C      -8.601135     -2.505198      3.477965
  N      -7.244724     -3.062693      3.398834
  C      -7.197048     -4.522753      3.340910
  C      -7.840384     -5.259158      4.549857
  C      -7.365043     -4.770346      5.910965
  F      -7.874348     -5.624608      6.939118
  C       0.502614     -4.706389      8.083751
  C      -0.049317     -5.143719      6.722315
  N      -1.240215     -4.385854      6.315910
  C      -2.606330     -4.921142      6.452854
  C      -2.749746     -5.902471      7.632553
  C      -4.187245     -6.340989      7.822942
  F      -4.268959     -7.223958      8.914596
  H      -5.355493      1.698528      1.205883
  H      -5.776881      0.842510      2.753320
  H      -6.056998      0.036211      1.155420
  H      -3.306490      0.776039      2.302782
  H      -3.564548      0.022882      0.712318
  H      -4.697857     -1.812986      2.001674
  H      -2.186221     -1.739306      1.437136
  H      -2.194468     -1.735594      4.499665
  H      -1.819324     -0.298675      3.537951
  H       0.072319     -1.532202      2.418784
  H       0.276448     -1.287462      4.186041
  H      -8.083622     -0.649492      2.543396
  H      -7.976252     -0.630440      4.305315
  H      -9.573541     -0.575129      3.533399
  H      -9.164999     -2.873006      2.615517
  H      -9.162084     -2.831396      4.374897
  H      -6.690903     -2.731116      4.193236
  H      -7.809628     -4.801752      2.457905
  H      -8.939721     -5.153782      4.495774
  H      -7.614097     -6.338438      4.459651
  H      -6.265450     -4.786667      5.999126
  H      -7.735968     -3.744248      6.137701
  H       0.728935     -3.618421      8.070921
  H       1.435093     -5.260274      8.335223
  H      -0.232477     -4.894729      8.885146
  H       0.729619     -4.970282      5.959489
  H      -0.224190     -6.241195      6.729182
  H      -1.131279     -4.038849      5.363988
  H      -3.272307     -4.067585      6.677276
  H      -2.119785     -6.797362      7.501831
  H      -2.408238     -5.397702      8.546096
  H      -4.837817     -5.495268      8.039110
  H      -4.579844     -6.877113      6.958678
  N      -4.540245     -2.868344      5.009618
  N      -4.730755     -1.992446      5.718637
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.564552856297
  N      -2.958639     -3.352814      2.547176
  C      -2.304776     -4.118635      1.473614
  C      -2.140762     -5.569078      1.893883
  N      -3.382391     -6.042249      2.561676
  C      -4.472068     -6.332300      1.593512
  C      -5.816217     -6.210578      2.296058
  N      -5.842975     -4.981852      3.098191
  Mo     -4.084217     -4.361050      3.838733
  N      -3.127343     -5.479920      5.191308
  C      -2.453435     -6.700668      4.735875
  C      -3.128668     -7.193077      3.468160
  H      -2.509094     -7.503766      5.491142
  H      -1.376191     -6.514574      4.558990
  H      -4.107212     -7.621617      3.721127
  H      -2.528356     -7.967628      2.957077
  H      -6.603641     -6.182635      1.525083
  H      -6.019051     -7.110715      2.905574
  H      -4.411889     -5.568922      0.807933
  H      -4.328107     -7.325368      1.131334
  H      -1.302428     -3.717008      1.261217
  H      -2.878936     -4.044824      0.530463
  H      -1.334210     -5.630461      2.633693
  H      -1.882215     -6.218254      1.038940
  C      -5.362424      0.627772      1.630593
  C      -3.966070      0.030532      1.704131
  N      -4.013812     -1.222887      2.396719
  C      -2.731331     -1.916224      2.426755
  C      -1.852094     -1.369906      3.559625
  C      -0.372007     -1.741983      3.476275
  F      -0.159458     -3.153614      3.670842
  C      -8.513676     -0.953318      3.496655
  C      -8.576248     -2.486709      3.510072
  N      -7.236364     -3.047397      3.404587
  C      -7.205747     -4.503932      3.334444
  C      -7.864403     -5.244309      4.532973
  C      -7.380628     -4.794681      5.891196
  F      -7.891845     -5.673395      6.868621
  C       0.510337     -4.754651      8.068223
  C      -0.061349     -5.152183      6.701195
  N      -1.247836     -4.370256      6.314795
  C      -2.599678     -4.920148      6.456625
  C      -2.720929     -5.889053      7.636715
  C      -4.147642     -6.348094      7.825115
  F      -4.206434     -7.200809      8.960503
  H      -5.316627      1.562526      1.105388
  H      -5.794112      0.805825      2.630467
  H      -6.056651     -0.030585      1.094150
  H      -3.293982      0.707555      2.246661
  H      -3.523815     -0.067557      0.687007
  H      -4.691688     -1.839776      1.972498
  H      -2.184597     -1.739790      1.467656
  H      -2.283185     -1.703063      4.530908
  H      -1.901096     -0.258975      3.543536
  H       0.070176     -1.493541      2.480350
  H       0.206149     -1.238304      4.262058
  H      -8.063631     -0.577229      2.565241
  H      -7.900155     -0.572071      4.340480
  H      -9.520599     -0.531322      3.588404
  H      -9.165549     -2.855619      2.646634
  H      -9.119455     -2.829315      4.417183
  H      -6.671045     -2.724141      4.187912
  H      -7.813525     -4.764714      2.447899
  H      -8.956963     -5.124544      4.488614
  H      -7.662236     -6.317131      4.428821
  H      -6.283106     -4.806492      5.982076
  H      -7.738804     -3.795535      6.146848
  H       0.729623     -3.669537      8.085046
  H       1.444701     -5.303856      8.284350
  H      -0.200734     -4.967986      8.876640
  H       0.713360     -4.967301      5.936386
  H      -0.252374     -6.249838      6.680810
  H      -1.150249     -4.009863      5.366641
  H      -3.267457     -4.078826      6.686608
  H      -2.077302     -6.770631      7.510449
  H      -2.390827     -5.369262      8.549666
  H      -4.842690     -5.494003      8.016156
  H      -4.508796     -6.922545      6.942616
  N      -4.551681     -2.875979      5.038201
  N      -4.734533     -1.994230      5.763688
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.565694197222
  N      -2.967812     -3.374931      2.547716
  C      -2.316078     -4.143787      1.475489
  C      -2.148392     -5.592415      1.904195
  N      -3.386029     -6.066527      2.577210
  C      -4.473611     -6.367000      1.611896
  C      -5.815469     -6.244031      2.311032
  N      -5.843419     -5.010578      3.105403
  Mo     -4.089102     -4.377781      3.845907
  N      -3.123446     -5.483846      5.202701
  C      -2.450930     -6.705899      4.752771
  C      -3.127967     -7.210453      3.489927
  H      -2.501933     -7.504089      5.515963
  H      -1.374891     -6.517300      4.570754
  H      -4.104527     -7.642245      3.746664
  H      -2.526130     -7.985472      2.983227
  H      -6.602812     -6.222353      1.538408
  H      -6.017992     -7.141242      2.925880
  H      -4.414523     -5.610030      0.820898
  H      -4.328242     -7.363269      1.157717
  H      -1.313725     -3.740078      1.259371
  H      -2.893531     -4.076205      0.531353
  H      -1.338190     -5.647440      2.642896
  H      -1.891959     -6.246080      1.051222
  C      -5.318314      0.756753      1.674582
  C      -3.958188      0.072024      1.730758
  N      -4.013735     -1.218766      2.422446
  C      -2.738774     -1.937584      2.432198
  C      -1.851935     -1.403109      3.568077
  C      -0.390829     -1.712817      3.448390
  F      -0.129855     -3.096025      3.582682
  C      -8.545506     -0.966635      3.448715
  C      -8.596743     -2.491228      3.443310
  N      -7.241198     -3.067494      3.386127
  C      -7.206763     -4.530188      3.328849
  C      -7.873394     -5.258554      4.531914
  C      -7.400077     -4.787545      5.893467
  F      -7.925826     -5.646824      6.893080
  C       0.519926     -4.750731      8.048714
  C      -0.053238     -5.157399      6.691441
  N      -1.236496     -4.374583      6.319583
  C      -2.584936     -4.921440      6.462806
  C      -2.700124     -5.893575      7.632029
  C      -4.121182     -6.342343      7.838733
  F      -4.177976     -7.216984      8.937680
  H      -5.271381      1.706134      1.139522
  H      -5.668914      0.953849      2.660389
  H      -6.057281      0.143376      1.167360
  H      -3.243543      0.721236      2.268570
  H      -3.568923     -0.030196      0.701794
  H      -4.723931     -1.826807      1.987670
  H      -2.199964     -1.752890      1.472570
  H      -2.238732     -1.761549      4.527543
  H      -1.929422     -0.312278      3.590233
  H      -0.001265     -1.424757      2.465577
  H       0.191839     -1.219165      4.237246
  H      -8.049887     -0.597969      2.544547
  H      -7.972583     -0.599061      4.324430
  H      -9.564779     -0.531717      3.499943
  H      -9.150205     -2.850232      2.549963
  H      -9.181451     -2.825958      4.325858
  H      -6.694840     -2.737749      4.192594
  H      -7.807477     -4.800718      2.435812
  H      -8.967455     -5.137702      4.473777
  H      -7.666432     -6.337312      4.443415
  H      -6.302035     -4.813905      5.992657
  H      -7.757720     -3.771612      6.128704
  H       0.733573     -3.673938      8.055861
  H       1.450888     -5.294525      8.258243
  H      -0.184056     -4.955054      8.864409
  H       0.709845     -4.973735      5.921078
  H      -0.237119     -6.247148      6.673523
  H      -1.140371     -4.011243      5.375718
  H      -3.243991     -4.079869      6.699786
  H      -2.072963     -6.779124      7.492020
  H      -2.350253     -5.381129      8.535309
  H      -4.780059     -5.492128      8.059667
  H      -4.514687     -6.889076      6.971211
  N      -4.554961     -2.890962      5.041831
  N      -4.739506     -2.007884      5.762450
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.565228780772
  N      -2.946804     -3.372954      2.526507
  C      -2.306338     -4.138527      1.448520
  C      -2.139205     -5.586771      1.879745
  N      -3.374197     -6.058214      2.558486
  C      -4.471198     -6.356335      1.600361
  C      -5.811513     -6.241388      2.315461
  N      -5.833881     -5.008180      3.106961
  Mo     -4.070783     -4.371293      3.828409
  N      -3.114567     -5.478946      5.182081
  C      -2.442628     -6.699780      4.737468
  C      -3.115797     -7.201396      3.472289
  H      -2.499943     -7.498169      5.498702
  H      -1.366060     -6.515230      4.563034
  H      -4.093273     -7.633455      3.728903
  H      -2.515141     -7.977247      2.965794
  H      -6.615271     -6.226204      1.547559
  H      -6.003095     -7.143936      2.940644
  H      -4.421756     -5.597060      0.803551
  H      -4.328245     -7.352768      1.145209
  H      -1.299913     -3.737710      1.223268
  H      -2.891998     -4.067191      0.505213
  H      -1.322600     -5.642967      2.616090
  H      -1.888411     -6.242252      1.026161
  C      -5.361423      0.742354      1.713913
  C      -3.980916      0.105224      1.745549
  N      -3.995641     -1.200906      2.424697
  C      -2.716204     -1.929838      2.409122
  C      -1.802305     -1.404905      3.538510
  C      -0.344758     -1.759904      3.405672
  F      -0.119961     -3.154239      3.548816
  C      -8.522516     -0.999272      3.464594
  C      -8.580028     -2.518368      3.492009
  N      -7.235805     -3.075589      3.398572
  C      -7.197792     -4.537034      3.346165
  C      -7.842279     -5.270128      4.557739
  C      -7.359703     -4.788275      5.909487
  F      -7.868581     -5.642735      6.921733
  C       0.502930     -4.723569      8.073150
  C      -0.041384     -5.149209      6.711682
  N      -1.225594     -4.384363      6.324205
  C      -2.594188     -4.918980      6.451646
  C      -2.771206     -5.897396      7.644997
  C      -4.241568     -6.309698      7.804691
  F      -4.372549     -7.193646      8.922556
  H      -5.336914      1.750052      1.201043
  H      -5.747485      0.883966      2.757858
  H      -6.065356      0.083061      1.159891
  H      -3.299478      0.776522      2.287879
  H      -3.580421      0.024722      0.706335
  H      -4.708396     -1.806125      1.998259
  H      -2.188090     -1.745865      1.440818
  H      -2.194463     -1.744036      4.499894
  H      -1.842619     -0.301321      3.553034
  H       0.046930     -1.491536      2.418865
  H       0.260010     -1.268408      4.186036
  H      -8.063416     -0.641556      2.531510
  H      -7.924398     -0.621898      4.299290
  H      -9.524556     -0.573305      3.550416
  H      -9.158761     -2.891681      2.633857
  H      -9.126140     -2.848787      4.401814
  H      -6.673155     -2.740179      4.182678
  H      -7.813192     -4.815213      2.464048
  H      -8.937519     -5.159736      4.509729
  H      -7.624955     -6.349453      4.467848
  H      -6.269602     -4.807636      5.995485
  H      -7.717922     -3.768568      6.141991
  H       0.711747     -3.649909      8.068698
  H       1.430955     -5.261034      8.310684
  H      -0.220781     -4.922110      8.878386
  H       0.727982     -4.963554      5.947940
  H      -0.208236     -6.234426      6.705617
  H      -1.116826     -4.021443      5.374600
  H      -3.259486     -4.058835      6.660939
  H      -2.145464     -6.803717      7.533674
  H      -2.439794     -5.394276      8.568760
  H      -4.899832     -5.445165      7.996087
  H      -4.618631     -6.838576      6.922771
  N      -4.540293     -2.881805      5.016333
  N      -4.733266     -2.010614      5.722478
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.564255324359
  N      -2.973311     -3.356169      2.556921
  C      -2.322885     -4.119111      1.481100
  C      -2.151259     -5.568197      1.902614
  N      -3.387477     -6.045416      2.572619
  C      -4.477142     -6.343217      1.608041
  C      -5.820898     -6.227324      2.314766
  N      -5.849329     -4.995038      3.108659
  Mo     -4.095728     -4.365502      3.849600
  N      -3.126554     -5.476922      5.198689
  C      -2.453133     -6.695810      4.743718
  C      -3.128170     -7.192596      3.478725
  H      -2.506069     -7.496760      5.501111
  H      -1.377106     -6.508516      4.565295
  H      -4.104654     -7.624641      3.734372
  H      -2.526783     -7.965476      2.967422
  H      -6.614991     -6.209367      1.544751
  H      -6.015933     -7.127457      2.933727
  H      -4.422933     -5.583425      0.816351
  H      -4.329738     -7.338292      1.151361
  H      -1.320814     -3.714409      1.263184
  H      -2.902124     -4.047719      0.538854
  H      -1.341277     -5.626107      2.640442
  H      -1.892803     -6.217389      1.047570
  C      -5.365482      0.662449      1.603562
  C      -3.970381      0.064366      1.688741
  N      -4.024697     -1.206083      2.404220
  C      -2.743365     -1.915055      2.437557
  C      -1.858421     -1.375557      3.574900
  C      -0.383522     -1.740235      3.478745
  F      -0.163570     -3.146170      3.653102
  C      -8.469534     -0.966220      3.481351
  C      -8.560886     -2.476931      3.481287
  N      -7.229945     -3.055808      3.397131
  C      -7.211414     -4.511063      3.334051
  C      -7.880539     -5.243902      4.531033
  C      -7.405387     -4.790883      5.888048
  F      -7.932843     -5.654998      6.870519
  C       0.509048     -4.763535      8.064740
  C      -0.061805     -5.145780      6.694430
  N      -1.246025     -4.371858      6.339272
  C      -2.590394     -4.923552      6.465929
  C      -2.702990     -5.901244      7.625932
  C      -4.111976     -6.365585      7.831556
  F      -4.150788     -7.255436      8.886652
  H      -5.315673      1.612189      1.056219
  H      -5.799052      0.845592      2.625230
  H      -6.063837     -0.018278      1.065426
  H      -3.292771      0.755742      2.236624
  H      -3.525329     -0.037907      0.656464
  H      -4.720255     -1.827804      1.979208
  H      -2.193245     -1.735356      1.480751
  H      -2.280205     -1.711025      4.541555
  H      -1.904393     -0.264731      3.565554
  H       0.043125     -1.481170      2.487810
  H       0.201623     -1.240861      4.265566
  H      -7.983587     -0.601420      2.561814
  H      -7.883562     -0.617366      4.330879
  H      -9.463190     -0.522827      3.558017
  H      -9.126739     -2.819374      2.611234
  H      -9.131688     -2.811914      4.376189
  H      -6.676736     -2.739236      4.186479
  H      -7.815144     -4.772716      2.444728
  H      -8.970864     -5.118990      4.478870
  H      -7.680758     -6.317002      4.430433
  H      -6.312056     -4.813293      5.987078
  H      -7.753443     -3.785100      6.132767
  H       0.716827     -3.690917      8.098067
  H       1.437927     -5.301907      8.269743
  H      -0.191786     -4.990785      8.872065
  H       0.694280     -4.945562      5.926750
  H      -0.239171     -6.230532      6.659263
  H      -1.145701     -3.995748      5.395552
  H      -3.250252     -4.086267      6.704246
  H      -2.074563     -6.779969      7.474086
  H      -2.352115     -5.393556      8.533105
  H      -4.754126     -5.541054      8.082195
  H      -4.519670     -6.896470      6.970645
  N      -4.569430     -2.884390      5.054241
  N      -4.754321     -2.012948      5.773963
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.564405419600
  N      -2.962857     -3.363853      2.548662
  C      -2.315880     -4.130050      1.472412
  C      -2.143661     -5.579494      1.898022
  N      -3.379511     -6.057699      2.572236
  C      -4.468200     -6.360543      1.609403
  C      -5.808407     -6.237099      2.312131
  N      -5.838144     -5.000630      3.101077
  Mo     -4.084974     -4.368999      3.842022
  N      -3.116206     -5.472033      5.195798
  C      -2.442230     -6.695531      4.748437
  C      -3.118556     -7.200784      3.485325
  H      -2.493262     -7.492600      5.511960
  H      -1.365802     -6.507464      4.566018
  H      -4.093839     -7.634286      3.742842
  H      -2.515615     -7.975430      2.978175
  H      -6.595865     -6.220886      1.543386
  H      -6.005950     -7.130839      2.929640
  H      -4.411749     -5.606545      0.816668
  H      -4.322987     -7.357840      1.156802
  H      -1.316677     -3.725712      1.251578
  H      -2.897096     -4.062142      0.532761
  H      -1.333092     -5.634041      2.634340
  H      -1.885960     -6.230783      1.043842
  C      -5.350322      0.685733      1.685366
  C      -3.968846      0.048094      1.740150
  N      -4.017334     -1.223256      2.427069
  C      -2.737629     -1.926364      2.440007
  C      -1.857395     -1.391482      3.578805
  C      -0.385429     -1.724347      3.476412
  F      -0.141378     -3.121447      3.627842
  C      -8.554693     -0.965402      3.453172
  C      -8.597411     -2.491199      3.440505
  N      -7.238829     -3.060235      3.381355
  C      -7.201862     -4.519175      3.318962
  C      -7.873670     -5.251557      4.515002
  C      -7.404113     -4.786967      5.881416
  F      -7.934296     -5.647967      6.878207
  C       0.559991     -4.816203      8.032339
  C      -0.046125     -5.181525      6.670430
  N      -1.228333     -4.365964      6.312137
  C      -2.585034     -4.902672      6.456253
  C      -2.710589     -5.852082      7.649411
  C      -4.139127     -6.287377      7.853506
  F      -4.209786     -7.136459      8.997596
  H      -5.311280      1.614775      1.159055
  H      -5.737791      0.875419      2.670345
  H      -6.066081      0.053726      1.172647
  H      -3.274550      0.712020      2.283118
  H      -3.554764     -0.048724      0.713330
  H      -4.708267     -1.834376      1.998378
  H      -2.195589     -1.737921      1.481929
  H      -2.266548     -1.745440      4.542489
  H      -1.925351     -0.292510      3.589546
  H       0.032129     -1.443937      2.489690
  H       0.189216     -1.229828      4.269697
  H      -8.063513     -0.588437      2.551827
  H      -7.982806     -0.593242      4.333628
  H      -9.581420     -0.537949      3.502804
  H      -9.149749     -2.849814      2.545334
  H      -9.179076     -2.834424      4.319042
  H      -6.693151     -2.732048      4.186129
  H      -7.797763     -4.786388      2.424504
  H      -8.969253     -5.130511      4.453660
  H      -7.666989     -6.328200      4.419927
  H      -6.300291     -4.810680      5.984832
  H      -7.763020     -3.772967      6.117305
  H       0.814563     -3.728630      8.058906
  H       1.487717     -5.402650      8.229871
  H      -0.151959     -5.020398      8.847277
  H       0.724910     -5.006584      5.895179
  H      -0.266219     -6.280722      6.640929
  H      -1.133297     -4.000376      5.370108
  H      -3.245725     -4.052611      6.677496
  H      -2.077282     -6.746400      7.536927
  H      -2.370904     -5.318461      8.545519
  H      -4.820766     -5.413045      8.040212
  H      -4.511794     -6.861939      6.975953
  N      -4.557900     -2.878013      5.030277
  N      -4.732623     -1.986470      5.758116
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.567136566226
  N      -2.955378     -3.368953      2.545285
  C      -2.313780     -4.132488      1.465497
  C      -2.142655     -5.581688      1.890902
  N      -3.376260     -6.058818      2.568246
  C      -4.469437     -6.360421      1.609507
  C      -5.809110     -6.243408      2.320687
  N      -5.835181     -5.007756      3.108891
  Mo     -4.078529     -4.372070      3.841962
  N      -3.112800     -5.478514      5.191047
  C      -2.440308     -6.699569      4.743710
  C      -3.114483     -7.202062      3.479770
  H      -2.493813     -7.497609      5.505602
  H      -1.364191     -6.512924      4.565093
  H      -4.090055     -7.636620      3.736777
  H      -2.511762     -7.975847      2.971871
  H      -6.607574     -6.230120      1.553334
  H      -6.000619     -7.141770      2.944823
  H      -4.418944     -5.604563      0.813029
  H      -4.324352     -7.357689      1.156700
  H      -1.310721     -3.728785      1.241060
  H      -2.899480     -4.061571      0.524616
  H      -1.326935     -5.638147      2.625516
  H      -1.889639     -6.233168      1.035096
  C      -5.357124      0.719584      1.684399
  C      -3.985905      0.060999      1.733831
  N      -4.010600     -1.208533      2.435969
  C      -2.732415     -1.928516      2.429317
  C      -1.835896     -1.394033      3.560363
  C      -0.376299     -1.729152      3.439983
  F      -0.133905     -3.119069      3.584700
  C      -8.515370     -0.971636      3.451923
  C      -8.576318     -2.499461      3.469672
  N      -7.230888     -3.066420      3.385820
  C      -7.198640     -4.528890      3.333650
  C      -7.860306     -5.258016      4.538991
  C      -7.383020     -4.785342      5.896703
  F      -7.903564     -5.640647      6.903151
  C       0.528447     -4.763429      8.053580
  C      -0.040801     -5.161519      6.693541
  N      -1.225452     -4.375857      6.327984
  C      -2.585973     -4.917234      6.457985
  C      -2.740714     -5.891179      7.644677
  C      -4.196271     -6.315627      7.818611
  F      -4.304769     -7.212442      8.914462
  H      -5.316258      1.704055      1.155707
  H      -5.727969      0.889593      2.702233
  H      -6.081749      0.077124      1.149396
  H      -3.291744      0.723779      2.252353
  H      -3.594703     -0.051242      0.712841
  H      -4.722824     -1.814320      2.030358
  H      -2.200949     -1.742460      1.464838
  H      -2.231858     -1.736245      4.522308
  H      -1.892513     -0.296498      3.571442
  H       0.021224     -1.454099      2.454995
  H       0.211371     -1.232651      4.225925
  H      -8.048464     -0.605487      2.527459
  H      -7.918581     -0.594273      4.301630
  H      -9.522036     -0.543310      3.531277
  H      -9.150982     -2.868594      2.597108
  H      -9.132709     -2.833949      4.371719
  H      -6.669688     -2.731515      4.175145
  H      -7.803847     -4.802980      2.443874
  H      -8.954386     -5.137576      4.482818
  H      -7.652232     -6.337826      4.448563
  H      -6.288142     -4.810691      5.989049
  H      -7.737938     -3.765624      6.130080
  H       0.740972     -3.689432      8.067139
  H       1.457847     -5.307513      8.263378
  H      -0.178779     -4.973546      8.866726
  H       0.722245     -4.973058      5.922643
  H      -0.223027     -6.248976      6.672806
  H      -1.123583     -4.006394      5.381980
  H      -3.249195     -4.065310      6.676034
  H      -2.116493     -6.790346      7.524126
  H      -2.399975     -5.382326      8.559954
  H      -4.848996     -5.457889      8.035509
  H      -4.586595     -6.833713      6.934053
  N      -4.547965     -2.886998      5.032299
  N      -4.733608     -2.009622      5.749365
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.565128612333
  N      -2.969315     -3.364384      2.534585
  C      -2.331058     -4.126639      1.453357
  C      -2.149345     -5.573404      1.883911
  N      -3.377307     -6.055415      2.568253
  C      -4.475077     -6.367975      1.614943
  C      -5.814057     -6.258344      2.333505
  N      -5.843202     -5.018514      3.114062
  Mo     -4.084970     -4.370403      3.837737
  N      -3.104455     -5.465981      5.188249
  C      -2.426517     -6.683160      4.743710
  C      -3.103557     -7.194303      3.483642
  H      -2.472815     -7.478801      5.509555
  H      -1.352047     -6.490354      4.561744
  H      -4.076130     -7.635104      3.746816
  H      -2.498090     -7.965658      2.975679
  H      -6.619832     -6.256008      1.569107
  H      -5.995505     -7.156554      2.966150
  H      -4.434077     -5.613429      0.813391
  H      -4.325550     -7.366336      1.165830
  H      -1.329908     -3.719111      1.220727
  H      -2.923388     -4.060964      0.514873
  H      -1.329450     -5.622295      2.616445
  H      -1.896141     -6.226789      1.029609
  C      -5.366301      0.741964      1.692330
  C      -3.972648      0.137514      1.738998
  N      -4.013468     -1.192217      2.423406
  C      -2.734944     -1.920821      2.424705
  C      -1.825894     -1.403032      3.561995
  C      -0.357462     -1.781848      3.446763
  F      -0.151466     -3.189951      3.598548
  C      -8.512761     -1.001641      3.446253
  C      -8.582209     -2.512287      3.452994
  N      -7.239350     -3.081161      3.386248
  C      -7.207829     -4.541807      3.338770
  C      -7.867045     -5.269380      4.546378
  C      -7.392052     -4.791545      5.898498
  F      -7.918718     -5.638357      6.899535
  C       0.530288     -4.795476      8.057372
  C      -0.041370     -5.169117      6.688171
  N      -1.216515     -4.374331      6.335731
  C      -2.579980     -4.902690      6.455058
  C      -2.742741     -5.864788      7.644829
  C      -4.187947     -6.288305      7.821064
  F      -4.287327     -7.155391      8.936232
  H      -5.350072      1.695865      1.157027
  H      -5.772059      0.915772      2.712970
  H      -6.055124      0.069859      1.176040
  H      -3.294883      0.832761      2.312415
  H      -3.541685      0.072257      0.677303
  H      -4.727166     -1.807125      1.972009
  H      -2.196068     -1.732686      1.463018
  H      -2.239718     -1.741222      4.523982
  H      -1.854823     -0.289788      3.568244
  H       0.057921     -1.516230      2.459572
  H       0.244619     -1.296106      4.232930
  H      -8.021629     -0.641203      2.529944
  H      -7.940110     -0.642425      4.300763
  H      -9.515357     -0.565426      3.509176
  H      -9.137699     -2.867333      2.577830
  H      -9.156579     -2.845143      4.344757
  H      -6.690948     -2.748931      4.180227
  H      -7.814451     -4.819088      2.451525
  H      -8.959459     -5.153141      4.491790
  H      -7.656871     -6.347520      4.458476
  H      -6.303937     -4.818347      5.996594
  H      -7.738702     -3.773753      6.126435
  H       0.766102     -3.723536      8.084793
  H       1.450256     -5.362511      8.270479
  H      -0.189765     -5.003821      8.863506
  H       0.721639     -4.979617      5.920336
  H      -0.233585     -6.251430      6.655125
  H      -1.108498     -3.992222      5.394319
  H      -3.237404     -4.043144      6.664674
  H      -2.116556     -6.763659      7.532565
  H      -2.408960     -5.346917      8.556588
  H      -4.847448     -5.426355      8.017282
  H      -4.566594     -6.835989      6.946094
  N      -4.560911     -2.879740      5.024931
  N      -4.749853     -2.008406      5.731988
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.567955315272
  N      -2.974124     -3.359778      2.553737
  C      -2.330603     -4.124175      1.474628
  C      -2.149816     -5.571269      1.900195
  N      -3.380133     -6.054165      2.577888
  C      -4.470621     -6.365067      1.619175
  C      -5.810331     -6.249234      2.327883
  N      -5.844027     -5.010262      3.111817
  Mo     -4.092979     -4.368452      3.849951
  N      -3.108949     -5.465241      5.197996
  C      -2.432070     -6.685318      4.750068
  C      -3.108720     -7.194908      3.489816
  H      -2.478245     -7.480802      5.514679
  H      -1.357658     -6.493693      4.565808
  H      -4.080295     -7.634769      3.750600
  H      -2.502482     -7.965380      2.980812
  H      -6.604597     -6.242253      1.562068
  H      -5.997881     -7.143683      2.952175
  H      -4.422613     -5.611677      0.823215
  H      -4.320108     -7.362471      1.168604
  H      -1.332786     -3.716494      1.246472
  H      -2.918204     -4.059477      0.537301
  H      -1.336420     -5.621364      2.634626
  H      -1.891525     -6.222002      1.045896
  C      -5.356269      0.702574      1.666257
  C      -3.973925      0.070166      1.723180
  N      -4.021337     -1.206953      2.420444
  C      -2.742105     -1.919712      2.440319
  C      -1.854383     -1.387118      3.579885
  C      -0.385492     -1.724362      3.470457
  F      -0.145548     -3.120709      3.609768
  C      -8.517288     -0.979701      3.449017
  C      -8.582046     -2.495943      3.438390
  N      -7.235465     -3.068968      3.383191
  C      -7.208000     -4.525808      3.325088
  C      -7.884431     -5.253729      4.520792
  C      -7.418903     -4.786294      5.882368
  F      -7.962964     -5.635503      6.874731
  C       0.555538     -4.834777      8.034822
  C      -0.044777     -5.187230      6.670419
  N      -1.217774     -4.371016      6.336216
  C      -2.576993     -4.900592      6.461919
  C      -2.716802     -5.856673      7.646036
  C      -4.141436     -6.292801      7.843801
  F      -4.208842     -7.147944      8.960640
  H      -5.311578      1.662248      1.136242
  H      -5.756842      0.877271      2.684430
  H      -6.069815      0.048910      1.130310
  H      -3.283228      0.740145      2.262783
  H      -3.556965     -0.028465      0.692684
  H      -4.717801     -1.820768      1.992798
  H      -2.196465     -1.736091      1.482300
  H      -2.259012     -1.737316      4.540590
  H      -1.914576     -0.285583      3.592178
  H       0.024691     -1.440295      2.487618
  H       0.197822     -1.235948      4.264872
  H      -8.016662     -0.608348      2.545884
  H      -7.951143     -0.621685      4.321149
  H      -9.528665     -0.544176      3.498736
  H      -9.129725     -2.844812      2.549307
  H      -9.169080     -2.836098      4.316634
  H      -6.695235     -2.745147      4.185312
  H      -7.804044     -4.792538      2.431432
  H      -8.977150     -5.131671      4.457942
  H      -7.679587     -6.329477      4.428721
  H      -6.322961     -4.818492      5.992272
  H      -7.765673     -3.770828      6.110660
  H       0.803872     -3.760213      8.071750
  H       1.475354     -5.414331      8.224451
  H      -0.151360     -5.045506      8.849089
  H       0.714214     -5.000648      5.895239
  H      -0.256860     -6.273102      6.627259
  H      -1.117437     -3.982348      5.399482
  H      -3.229732     -4.045108      6.679333
  H      -2.090050     -6.748975      7.525851
  H      -2.375276     -5.331997      8.547592
  H      -4.805353     -5.432727      8.045103
  H      -4.523355     -6.855885      6.974915
  N      -4.570250     -2.882145      5.044208
  N      -4.751555     -2.003716      5.763189
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.566903513306
  N      -2.974284     -3.357581      2.543863
  C      -2.336041     -4.118847      1.459911
  C      -2.145034     -5.565449      1.889280
  N      -3.370085     -6.055074      2.576528
  C      -4.465555     -6.376376      1.625143
  C      -5.802705     -6.271133      2.344722
  N      -5.837553     -5.025216      3.117336
  Mo     -4.084230     -4.368349      3.846383
  N      -3.092979     -5.457191      5.192196
  C      -2.412186     -6.675475      4.748543
  C      -3.088517     -7.192223      3.491528
  H      -2.453074     -7.469055      5.516824
  H      -1.338877     -6.479152      4.561926
  H      -4.057205     -7.639002      3.755491
  H      -2.477924     -7.960046      2.983446
  H      -6.608456     -6.277938      1.583384
  H      -5.976474     -7.165286      2.981841
  H      -4.429484     -5.623972      0.823365
  H      -4.310519     -7.375251      1.178469
  H      -1.339883     -3.704973      1.222184
  H      -2.933706     -4.058563      0.525504
  H      -1.323742     -5.609553      2.619070
  H      -1.889918     -6.216571      1.033859
  C      -5.353944      0.739000      1.696976
  C      -3.984211      0.074860      1.742340
  N      -4.027096     -1.205617      2.432431
  C      -2.749336     -1.919136      2.434484
  C      -1.864536     -1.385471      3.570680
  C      -0.397641     -1.733365      3.473410
  F      -0.165311     -3.131699      3.636902
  C      -8.505590     -0.988834      3.420603
  C      -8.577432     -2.520764      3.446030
  N      -7.237104     -3.083849      3.368231
  C      -7.203716     -4.548016      3.328426
  C      -7.871518     -5.269970      4.535290
  C      -7.411318     -4.774964      5.895849
  F      -7.959613     -5.605564      6.915758
  C       0.578489     -4.847427      8.028223
  C      -0.024994     -5.204084      6.669749
  N      -1.194919     -4.374511      6.333775
  C      -2.567226     -4.891454      6.456750
  C      -2.749430     -5.857258      7.650383
  C      -4.215608     -6.257334      7.817720
  F      -4.348619     -7.159600      8.903679
  H      -5.311449      1.698177      1.168847
  H      -5.717151      0.921271      2.696266
  H      -6.085526      0.112395      1.179176
  H      -3.280613      0.731345      2.277646
  H      -3.588172     -0.024479      0.713088
  H      -4.731216     -1.812578      2.008807
  H      -2.211848     -1.730256      1.473664
  H      -2.280675     -1.724739      4.534710
  H      -1.917387     -0.284099      3.572027
  H       0.023914     -1.465010      2.486753
  H       0.178330     -1.235886      4.264953
  H      -8.044059     -0.617575      2.493741
  H      -7.901047     -0.607686      4.263809
  H      -9.505809     -0.565993      3.503552
  H      -9.153928     -2.894540      2.575723
  H      -9.132623     -2.857215      4.348660
  H      -6.679041     -2.741019      4.155180
  H      -7.803276     -4.830308      2.436282
  H      -8.967620     -5.156188      4.465666
  H      -7.655358     -6.352201      4.459761
  H      -6.316974     -4.812977      6.006205
  H      -7.760931     -3.740671      6.101832
  H       0.817750     -3.776635      8.062645
  H       1.498369     -5.418123      8.208546
  H      -0.118155     -5.057552      8.847329
  H       0.735698     -5.024034      5.892269
  H      -0.242195     -6.289843      6.630312
  H      -1.091589     -3.981338      5.398269
  H      -3.217228     -4.024107      6.660080
  H      -2.140642     -6.770055      7.541253
  H      -2.404602     -5.350009      8.563907
  H      -4.847153     -5.394595      8.035937
  H      -4.614503     -6.759148      6.935947
  N      -4.560078     -2.880367      5.032261
  N      -4.740020     -1.997518      5.751877
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568119468754
  N      -2.972021     -3.360759      2.549647
  C      -2.336054     -4.122027      1.464436
  C      -2.148252     -5.568777      1.890561
  N      -3.373065     -6.056123      2.577833
  C      -4.470284     -6.373506      1.627140
  C      -5.807023     -6.263980      2.347194
  N      -5.838629     -5.020779      3.123003
  Mo     -4.084463     -4.371150      3.851377
  N      -3.091551     -5.463060      5.195041
  C      -2.413132     -6.680754      4.747731
  C      -3.092741     -7.194266      3.490742
  H      -2.454200     -7.475244      5.514432
  H      -1.339804     -6.485824      4.559581
  H      -4.061995     -7.639164      3.756055
  H      -2.484731     -7.962411      2.980237
  H      -6.611536     -6.266219      1.585888
  H      -5.984429     -7.157951      2.981677
  H      -4.432355     -5.621887      0.825286
  H      -4.318784     -7.372115      1.179699
  H      -1.338957     -3.711095      1.227306
  H      -2.932784     -4.058456      0.530210
  H      -1.326884     -5.616512      2.619495
  H      -1.895191     -6.218808      1.033734
  C      -5.364580      0.723408      1.695991
  C      -3.987139      0.080315      1.741643
  N      -4.021884     -1.200000      2.438592
  C      -2.744100     -1.920538      2.437696
  C      -1.845003     -1.389909      3.570245
  C      -0.380691     -1.738857      3.451889
  F      -0.150756     -3.137344      3.598591
  C      -8.528465     -0.976781      3.420466
  C      -8.585282     -2.496417      3.417075
  N      -7.232856     -3.074703      3.380374
  C      -7.202362     -4.536724      3.334906
  C      -7.876515     -5.258863      4.537550
  C      -7.407691     -4.788143      5.893702
  F      -7.950207     -5.632793      6.888254
  C       0.565463     -4.843140      8.039209
  C      -0.028916     -5.194276      6.674646
  N      -1.199398     -4.374378      6.341667
  C      -2.564101     -4.898052      6.460561
  C      -2.733165     -5.857015      7.652777
  C      -4.187103     -6.274399      7.821137
  F      -4.299371     -7.153835      8.927752
  H      -5.328715      1.688931      1.165416
  H      -5.746270      0.899805      2.711300
  H      -6.080468      0.074596      1.171176
  H      -3.295240      0.750156      2.274894
  H      -3.583278     -0.020685      0.709313
  H      -4.728711     -1.809183      2.018727
  H      -2.209223     -1.735357      1.474518
  H      -2.248322     -1.731056      4.533399
  H      -1.894698     -0.286711      3.580136
  H       0.026055     -1.466134      2.465118
  H       0.209783     -1.245760      4.239220
  H      -8.015879     -0.613198      2.520461
  H      -7.974791     -0.613744      4.301771
  H      -9.543887     -0.537031      3.456252
  H      -9.121477     -2.851676      2.517886
  H      -9.183161     -2.829230      4.293229
  H      -6.696092     -2.739740      4.188619
  H      -7.799275     -4.812338      2.440958
  H      -8.967517     -5.135612      4.476463
  H      -7.673492     -6.336000      4.450383
  H      -6.315508     -4.822519      6.001044
  H      -7.749170     -3.770856      6.119589
  H       0.805029     -3.774253      8.077487
  H       1.484266     -5.414840      8.226747
  H      -0.138874     -5.057248      8.853747
  H       0.729990     -5.006343      5.899631
  H      -0.238584     -6.276157      6.631305
  H      -1.095593     -3.979686      5.406169
  H      -3.215817     -4.036855      6.667518
  H      -2.111243     -6.758882      7.544573
  H      -2.397944     -5.339490      8.565794
  H      -4.841675     -5.411947      8.023614
  H      -4.569520     -6.806093      6.936900
  N      -4.560655     -2.885248      5.040782
  N      -4.742967     -2.007198      5.758298
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.565695785197
  N      -2.987208     -3.359331      2.550069
  C      -2.344888     -4.125371      1.471690
  C      -2.155907     -5.569828      1.900819
  N      -3.380993     -6.056816      2.581643
  C      -4.467831     -6.381622      1.625170
  C      -5.806484     -6.267892      2.331314
  N      -5.848109     -5.023496      3.106079
  Mo     -4.103819     -4.367760      3.847957
  N      -3.106292     -5.450743      5.196695
  C      -2.425796     -6.670895      4.753377
  C      -3.100734     -7.191445      3.496886
  H      -2.466923     -7.461801      5.522563
  H      -1.353428     -6.475460      4.566075
  H      -4.068073     -7.636729      3.760381
  H      -2.490538     -7.959617      2.990034
  H      -6.598993     -6.271307      1.566366
  H      -5.988495     -7.158101      2.960378
  H      -4.423861     -5.634291      0.825332
  H      -4.311443     -7.381254      1.181746
  H      -1.350681     -3.715055      1.239225
  H      -2.934960     -4.066842      0.536669
  H      -1.342277     -5.612683      2.634196
  H      -1.895472     -6.222632      1.048730
  C      -5.358566      0.733570      1.690144
  C      -3.977228      0.097354      1.728159
  N      -4.024878     -1.193035      2.424300
  C      -2.746764     -1.917100      2.441912
  C      -1.851991     -1.396265      3.586313
  C      -0.385401     -1.716775      3.460594
  F      -0.133360     -3.106773      3.565541
  C      -8.486688     -1.007865      3.443605
  C      -8.568880     -2.529777      3.448724
  N      -7.237858     -3.084661      3.362401
  C      -7.214403     -4.539010      3.306714
  C      -7.897605     -5.262415      4.500023
  C      -7.448860     -4.772298      5.865848
  F      -8.013891     -5.597566      6.875372
  C       0.555222     -4.891087      8.036222
  C      -0.054622     -5.205956      6.664871
  N      -1.214124     -4.363379      6.346685
  C      -2.575325     -4.880847      6.460231
  C      -2.715182     -5.818907      7.647420
  C      -4.124775     -6.255452      7.854113
  F      -4.178149     -7.081066      8.988119
  H      -5.322626      1.695351      1.158691
  H      -5.749928      0.907063      2.721336
  H      -6.074162      0.076000      1.163362
  H      -3.278419      0.766643      2.265744
  H      -3.571956      0.002987      0.687027
  H      -4.729372     -1.806446      1.990735
  H      -2.199285     -1.730680      1.484955
  H      -2.241965     -1.761823      4.541397
  H      -1.919002     -0.297663      3.617560
  H       0.007913     -1.410105      2.485221
  H       0.204548     -1.241513      4.259622
  H      -8.026165     -0.623598      2.523451
  H      -7.882681     -0.641032      4.282459
  H      -9.481047     -0.590429      3.530225
  H      -9.144778     -2.886773      2.584857
  H      -9.123803     -2.880431      4.341387
  H      -6.685585     -2.759099      4.144782
  H      -7.806656     -4.807095      2.411790
  H      -8.993321     -5.146055      4.421900
  H      -7.682625     -6.341335      4.419658
  H      -6.354394     -4.817838      5.989284
  H      -7.792433     -3.741166      6.069664
  H       0.849937     -3.818116      8.080591
  H       1.460835     -5.517352      8.230054
  H      -0.175737     -5.087018      8.846914
  H       0.710165     -5.026025      5.889506
  H      -0.292768     -6.286693      6.611015
  H      -1.107007     -3.958868      5.417264
  H      -3.220313     -4.020316      6.670188
  H      -2.087102     -6.708962      7.535372
  H      -2.377182     -5.279977      8.538949
  H      -4.796262     -5.388507      8.037910
  H      -4.497284     -6.847842      6.993725
  N      -4.588244     -2.876330      5.037917
  N      -4.770678     -1.999573      5.750244
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568418907412
  N      -2.979140     -3.356238      2.554479
  C      -2.340838     -4.118708      1.471507
  C      -2.150378     -5.564470      1.897992
  N      -3.374927     -6.052986      2.582229
  C      -4.467410     -6.373761      1.629707
  C      -5.804284     -6.264860      2.346256
  N      -5.841656     -5.021313      3.121481
  Mo     -4.091818     -4.367686      3.853962
  N      -3.093610     -5.454956      5.197314
  C      -2.415964     -6.674528      4.750861
  C      -3.094136     -7.190044      3.494697
  H      -2.457066     -7.467212      5.518412
  H      -1.342992     -6.480794      4.561989
  H      -4.062049     -7.635304      3.759707
  H      -2.485329     -7.957848      2.984570
  H      -6.604974     -6.269155      1.584966
  H      -5.980632     -7.157740      2.978557
  H      -4.429145     -5.623359      0.829029
  H      -4.312558     -7.372401      1.183095
  H      -1.345948     -3.706756      1.234447
  H      -2.936284     -4.058163      0.537969
  H      -1.332267     -5.609514      2.628378
  H      -1.893251     -6.214868      1.042973
  C      -5.356537      0.723140      1.682364
  C      -3.977435      0.081225      1.733222
  N      -4.026512     -1.200378      2.427322
  C      -2.747988     -1.916148      2.443388
  C      -1.860413     -1.384291      3.581835
  C      -0.391910     -1.722203      3.470945
  F      -0.152373     -3.119352      3.614865
  C      -8.522904     -0.992156      3.422933
  C      -8.586289     -2.510887      3.421413
  N      -7.238940     -3.079893      3.374014
  C      -7.207338     -4.539252      3.326163
  C      -7.884904     -5.263614      4.523772
  C      -7.427863     -4.778244      5.885460
  F      -7.984556     -5.608868      6.891902
  C       0.583437     -4.883709      8.024327
  C      -0.029178     -5.210374      6.659257
  N      -1.194126     -4.375299      6.345118
  C      -2.561801     -4.889819      6.461518
  C      -2.728922     -5.843491      7.652432
  C      -4.171712     -6.255250      7.838303
  F      -4.273119     -7.114448      8.957644
  H      -5.312401      1.683978      1.154185
  H      -5.745730      0.896313      2.698325
  H      -6.076696      0.077402      1.150858
  H      -3.280514      0.746276      2.274042
  H      -3.567291     -0.014948      0.700437
  H      -4.727145     -1.811584      1.997507
  H      -2.203096     -1.731171      1.485234
  H      -2.265893     -1.732707      4.544129
  H      -1.919351     -0.282581      3.592627
  H       0.019170     -1.441036      2.485956
  H       0.190346     -1.230424      4.263711
  H      -8.024065     -0.622034      2.517446
  H      -7.956586     -0.627696      4.292010
  H      -9.533330     -0.560556      3.471348
  H      -9.131257     -2.867035      2.532043
  H      -9.173772     -2.849724      4.300340
  H      -6.699977     -2.746035      4.175244
  H      -7.800239     -4.813838      2.430752
  H      -8.979698     -5.147846      4.452384
  H      -7.671463     -6.342054      4.441410
  H      -6.333726     -4.819295      6.002381
  H      -7.770844     -3.750981      6.095465
  H       0.838797     -3.815770      8.078329
  H       1.496567     -5.469847      8.196093
  H      -0.114920     -5.101507      8.839462
  H       0.724785     -5.020954      5.881972
  H      -0.252557     -6.291292      6.602460
  H      -1.091313     -3.969759      5.415012
  H      -3.205466     -4.022325      6.667836
  H      -2.114210     -6.748294      7.542866
  H      -2.385551     -5.322194      8.555491
  H      -4.821762     -5.384861      8.031172
  H      -4.556983     -6.806052      6.968539
  N      -4.570435     -2.881735      5.044430
  N      -4.751269     -2.002755      5.761195
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.567527481795
  N      -2.970617     -3.363143      2.547484
  C      -2.341288     -4.124381      1.459828
  C      -2.150408     -5.570437      1.887577
  N      -3.372440     -6.060588      2.579083
  C      -4.473140     -6.386714      1.633580
  C      -5.808222     -6.275682      2.357023
  N      -5.839148     -5.025973      3.121613
  Mo     -4.084715     -4.372234      3.848877
  N      -3.089392     -5.457259      5.192738
  C      -2.405887     -6.672424      4.750904
  C      -3.085383     -7.194244      3.496785
  H      -2.440909     -7.464643      5.522221
  H      -1.334052     -6.471653      4.559759
  H      -4.052332     -7.644912      3.765419
  H      -2.473891     -7.961102      2.988990
  H      -6.617027     -6.287237      1.598034
  H      -5.980712     -7.165543      3.000707
  H      -4.440047     -5.641208      0.824084
  H      -4.321967     -7.388634      1.193613
  H      -1.345255     -3.712126      1.215662
  H      -2.944641     -4.062706      0.528401
  H      -1.325451     -5.615520      2.614660
  H      -1.898906     -6.220986      1.030428
  C      -5.363471      0.740942      1.713445
  C      -3.992730      0.082299      1.742179
  N      -4.023687     -1.204552      2.431891
  C      -2.745593     -1.923570      2.432499
  C      -1.849136     -1.389726      3.565903
  C      -0.383674     -1.724541      3.442334
  F      -0.142955     -3.121542      3.581414
  C      -8.513218     -0.977960      3.417111
  C      -8.572913     -2.504429      3.425585
  N      -7.227267     -3.075497      3.370287
  C      -7.201794     -4.537588      3.330386
  C      -7.879726     -5.253702      4.536386
  C      -7.403141     -4.796687      5.886826
  F      -7.941744     -5.647981      6.868143
  C       0.553417     -4.861539      8.048868
  C      -0.034487     -5.197444      6.678237
  N      -1.201434     -4.364899      6.341037
  C      -2.568753     -4.885806      6.457694
  C      -2.738214     -5.843357      7.651527
  C      -4.189940     -6.271569      7.815252
  F      -4.293318     -7.152506      8.913271
  H      -5.334625      1.713028      1.189348
  H      -5.726028      0.913007      2.729230
  H      -6.084536      0.102023      1.194644
  H      -3.294885      0.744569      2.272933
  H      -3.603354     -0.015039      0.706476
  H      -4.727708     -1.812642      2.008042
  H      -2.209330     -1.741199      1.469967
  H      -2.245423     -1.738054      4.528136
  H      -1.908598     -0.288199      3.582811
  H       0.018318     -1.444001      2.456321
  H       0.203997     -1.230052      4.230924
  H      -8.024525     -0.608971      2.504297
  H      -7.938945     -0.604865      4.283163
  H      -9.522511     -0.548262      3.473238
  H      -9.124911     -2.867913      2.537521
  H      -9.152337     -2.841131      4.313718
  H      -6.680007     -2.736611      4.166200
  H      -7.799294     -4.814156      2.437054
  H      -8.965500     -5.120624      4.481969
  H      -7.690046     -6.329004      4.446406
  H      -6.313869     -4.829277      5.990015
  H      -7.738149     -3.788175      6.123057
  H       0.829667     -3.790134      8.079134
  H       1.463648     -5.470608      8.255870
  H      -0.182382     -5.055119      8.858519
  H       0.737701     -5.013666      5.906014
  H      -0.257061     -6.279931      6.635487
  H      -1.094650     -3.969310      5.405824
  H      -3.221646     -4.024031      6.659875
  H      -2.109762     -6.739297      7.542122
  H      -2.407562     -5.325022      8.568696
  H      -4.846508     -5.420295      8.022996
  H      -4.571905     -6.802518      6.930611
  N      -4.565866     -2.880090      5.027981
  N      -4.747711     -1.994321      5.739116
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568524036292
  N      -2.973639     -3.360973      2.553562
  C      -2.341819     -4.123108      1.467283
  C      -2.151683     -5.568834      1.894027
  N      -3.374649     -6.057460      2.582065
  C      -4.469967     -6.381026      1.632921
  C      -5.805342     -6.270107      2.352088
  N      -5.839765     -5.023203      3.121068
  Mo     -4.089095     -4.370018      3.852801
  N      -3.091578     -5.455403      5.196252
  C      -2.412150     -6.673480      4.751697
  C      -3.091504     -7.192266      3.497056
  H      -2.450346     -7.465519      5.521152
  H      -1.339730     -6.477246      4.560799
  H      -4.058841     -7.639558      3.764052
  H      -2.481871     -7.960021      2.988038
  H      -6.609166     -6.278420      1.591959
  H      -5.980115     -7.160638      2.990065
  H      -4.433651     -5.634130      0.827716
  H      -4.317050     -7.381613      1.190236
  H      -1.346523     -3.712127      1.225749
  H      -2.941759     -4.061515      0.535514
  H      -1.330183     -5.614517      2.622234
  H      -1.897970     -6.219312      1.037710
  C      -5.366386      0.722084      1.707804
  C      -3.987435      0.081404      1.744675
  N      -4.023826     -1.202353      2.436096
  C      -2.744944     -1.920333      2.441682
  C      -1.850253     -1.389344      3.577716
  C      -0.383451     -1.723522      3.456387
  F      -0.141029     -3.119599      3.592465
  C      -8.520254     -0.985308      3.413623
  C      -8.580519     -2.507358      3.416146
  N      -7.233405     -3.076804      3.367069
  C      -7.204091     -4.537607      3.324120
  C      -7.884064     -5.256305      4.525071
  C      -7.420283     -4.777954      5.883748
  F      -7.973789     -5.611269      6.890021
  C       0.570867     -4.878024      8.032209
  C      -0.031425     -5.203482      6.664085
  N      -1.197093     -4.369491      6.344529
  C      -2.563350     -4.887031      6.460290
  C      -2.729766     -5.839891      7.652792
  C      -4.175042     -6.262143      7.827380
  F      -4.275741     -7.125414      8.942729
  H      -5.333903      1.686816      1.182212
  H      -5.747379      0.892780      2.725603
  H      -6.081707      0.074278      1.183337
  H      -3.294240      0.749101      2.280407
  H      -3.584881     -0.013843      0.709165
  H      -4.725698     -1.812307      2.009464
  H      -2.205649     -1.735772      1.480692
  H      -2.248028     -1.740244      4.539253
  H      -1.910087     -0.287686      3.595154
  H       0.019318     -1.439422      2.471905
  H       0.203406     -1.231766      4.246850
  H      -8.024595     -0.615650      2.506188
  H      -7.952182     -0.616359      4.282649
  H      -9.530680     -0.555072      3.463933
  H      -9.127251     -2.867059      2.526459
  H      -9.165436     -2.845485      4.298134
  H      -6.691641     -2.739617      4.166436
  H      -7.797283     -4.814294      2.428571
  H      -8.975793     -5.131411      4.457085
  H      -7.680412     -6.335258      4.442429
  H      -6.326559     -4.819679      5.994225
  H      -7.760016     -3.751164      6.098228
  H       0.826696     -3.811616      8.084379
  H       1.483261     -5.465965      8.211162
  H      -0.135923     -5.094616      8.845133
  H       0.727877     -5.012301      5.888751
  H      -0.252811     -6.283781      6.609027
  H      -1.092861     -3.966459      5.413167
  H      -3.210256     -4.022736      6.664853
  H      -2.105718     -6.738668      7.544848
  H      -2.394896     -5.317033      8.562211
  H      -4.833212     -5.399944      8.021624
  H      -4.554614     -6.810122      6.949985
  N      -4.568802     -2.880803      5.036701
  N      -4.750277     -1.997499      5.748566
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568256273024
  N      -2.993700     -3.348807      2.556248
  C      -2.357005     -4.106344      1.468466
  C      -2.153116     -5.551480      1.892544
  N      -3.370442     -6.049639      2.584523
  C      -4.466215     -6.380835      1.638405
  C      -5.801212     -6.281087      2.363003
  N      -5.843798     -5.034490      3.133149
  Mo     -4.094436     -4.369864      3.859290
  N      -3.075898     -5.446793      5.197164
  C      -2.392842     -6.662488      4.748634
  C      -3.074563     -7.184268      3.496833
  H      -2.423708     -7.453899      5.517953
  H      -1.322353     -6.461643      4.553243
  H      -4.037617     -7.637319      3.767689
  H      -2.462002     -7.947375      2.983716
  H      -6.606674     -6.294669      1.606214
  H      -5.966323     -7.173441      3.000218
  H      -4.438563     -5.631516      0.835576
  H      -4.304938     -7.379491      1.193447
  H      -1.366284     -3.687749      1.224813
  H      -2.958931     -4.049227      0.539006
  H      -1.329887     -5.591535      2.617616
  H      -1.896511     -6.199122      1.035511
  C      -5.355190      0.746072      1.671608
  C      -3.982915      0.086578      1.728059
  N      -4.042994     -1.191706      2.429991
  C      -2.765320     -1.908260      2.450573
  C      -1.884283     -1.379340      3.593660
  C      -0.413485     -1.717754      3.493267
  F      -0.172463     -3.115065      3.644714
  C      -8.510760     -1.000848      3.398023
  C      -8.583542     -2.517203      3.398461
  N      -7.238674     -3.092352      3.370663
  C      -7.210431     -4.551657      3.330470
  C      -7.894795     -5.271545      4.527192
  C      -7.443433     -4.785166      5.887108
  F      -8.012308     -5.606975      6.884783
  C       0.613442     -4.947640      8.012968
  C      -0.018003     -5.241984      6.648381
  N      -1.172351     -4.381081      6.356573
  C      -2.545762     -4.880633      6.462502
  C      -2.730382     -5.824403      7.658759
  C      -4.177163     -6.210624      7.850395
  F      -4.296753     -7.063128      8.975338
  H      -5.299335      1.707110      1.137678
  H      -5.734402      0.924763      2.686515
  H      -6.091709      0.108671      1.140064
  H      -3.272352      0.743789      2.264321
  H      -3.580209     -0.017849      0.696957
  H      -4.748365     -1.803217      2.001152
  H      -2.217334     -1.717826      1.495484
  H      -2.297441     -1.728890      4.554913
  H      -1.943070     -0.276786      3.601747
  H       0.004050     -1.437813      2.509143
  H       0.162907     -1.223866      4.287791
  H      -7.993849     -0.636577      2.498185
  H      -7.958216     -0.640067      4.275027
  H      -9.518197     -0.561879      3.430835
  H      -9.116199     -2.870629      2.502516
  H      -9.185338     -2.851382      4.270668
  H      -6.709541     -2.756670      4.176988
  H      -7.799719     -4.828800      2.433791
  H      -8.988487     -5.154673      4.451770
  H      -7.683793     -6.349488      4.448080
  H      -6.352676     -4.832100      6.013688
  H      -7.776783     -3.759842      6.092191
  H       0.897564     -3.882667      8.080250
  H       1.516439     -5.562650      8.170448
  H      -0.087782     -5.160878      8.829769
  H       0.734069     -5.056640      5.867830
  H      -0.263236     -6.319517      6.578225
  H      -1.065739     -3.956277      5.434928
  H      -3.180905     -4.003996      6.658720
  H      -2.129924     -6.742161      7.559851
  H      -2.380051     -5.300363      8.552941
  H      -4.809574     -5.325474      8.034887
  H      -4.570993     -6.759521      6.989800
  N      -4.575524     -2.884549      5.048782
  N      -4.755613     -2.004386      5.762778
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568620775464
  N      -2.979875     -3.355443      2.556942
  C      -2.347281     -4.116826      1.470190
  C      -2.151754     -5.562010      1.895919
  N      -3.371914     -6.053836      2.585319
  C      -4.466730     -6.381266      1.637948
  C      -5.801193     -6.273780      2.359101
  N      -5.839604     -5.026467      3.127664
  Mo     -4.090105     -4.368657      3.857404
  N      -3.082673     -5.448514      5.197662
  C      -2.403275     -6.666863      4.751895
  C      -3.084118     -7.187670      3.499316
  H      -2.438666     -7.457754      5.521911
  H      -1.331857     -6.469984      4.557927
  H      -4.049342     -7.636555      3.768447
  H      -2.474086     -7.954140      2.988800
  H      -6.605064     -6.285146      1.600841
  H      -5.971693     -7.164140      2.996808
  H      -4.433955     -5.634853      0.833236
  H      -4.310647     -7.381451      1.195286
  H      -1.354313     -3.703187      1.227015
  H      -2.948295     -4.057755      0.539780
  H      -1.329909     -5.605343      2.622609
  H      -1.897087     -6.211726      1.039448
  C      -5.363489      0.729431      1.693788
  C      -3.986604      0.083348      1.736612
  N      -4.030733     -1.198408      2.432646
  C      -2.752128     -1.915088      2.444639
  C      -1.862317     -1.381791      3.581446
  C      -0.394023     -1.714901      3.464747
  F      -0.149672     -3.111101      3.608744
  C      -8.524488     -0.993910      3.408980
  C      -8.583919     -2.514320      3.407144
  N      -7.235560     -3.081456      3.368206
  C      -7.205210     -4.541319      3.325863
  C      -7.889172     -5.260281      4.523560
  C      -7.431417     -4.778250      5.883162
  F      -7.992809     -5.605079      6.885221
  C       0.592263     -4.920926      8.024892
  C      -0.024086     -5.225085      6.657605
  N      -1.182653     -4.373716      6.354089
  C      -2.553719     -4.880983      6.462686
  C      -2.731963     -5.829733      7.657359
  C      -4.179377     -6.238352      7.833895
  F      -4.289329     -7.097283      8.951296
  H      -5.324224      1.692115      1.164998
  H      -5.744811      0.903443      2.710729
  H      -6.084171      0.083733      1.168142
  H      -3.288451      0.749059      2.272382
  H      -3.583290     -0.015717      0.701805
  H      -4.732785     -1.809600      2.005793
  H      -2.209727     -1.730135      1.485470
  H      -2.263493     -1.731461      4.543743
  H      -1.923809     -0.280106      3.595086
  H       0.011869     -1.434219      2.478564
  H       0.189570     -1.218770      4.254464
  H      -8.021620     -0.621820      2.507788
  H      -7.963802     -0.626769      4.282691
  H      -9.536075     -0.565413      3.451130
  H      -9.123870     -2.872390      2.513595
  H      -9.175086     -2.854976      4.282418
  H      -6.700497     -2.743781      4.171087
  H      -7.795440     -4.818155      2.429143
  H      -8.982002     -5.138192      4.450855
  H      -7.682560     -6.338988      4.442233
  H      -6.338985     -4.824293      6.001287
  H      -7.767009     -3.752025      6.093095
  H       0.862109     -3.856740      8.089002
  H       1.499132     -5.522850      8.190130
  H      -0.111263     -5.138810      8.839370
  H       0.732550     -5.036113      5.879801
  H      -0.259481     -6.302998      6.592796
  H      -1.076060     -3.957226      5.428457
  H      -3.194218     -4.009641      6.661658
  H      -2.116829     -6.735514      7.554572
  H      -2.392839     -5.306424      8.562807
  H      -4.827965     -5.368970      8.023689
  H      -4.563086     -6.786221      6.961203
  N      -4.571709     -2.880941      5.042754
  N      -4.752146     -1.997412      5.754681
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568612092625
  N      -2.981730     -3.357743      2.555539
  C      -2.354574     -4.116235      1.464753
  C      -2.155873     -5.561393      1.890333
  N      -3.373703     -6.055951      2.584358
  C      -4.472228     -6.387089      1.640951
  C      -5.805340     -6.283269      2.367913
  N      -5.842505     -5.032931      3.130383
  Mo     -4.091503     -4.371738      3.856413
  N      -3.079879     -5.449392      5.195894
  C      -2.397524     -6.664621      4.750377
  C      -3.080625     -7.188244      3.499897
  H      -2.428015     -7.455540      5.521828
  H      -1.326909     -6.463835      4.553476
  H      -4.044773     -7.640745      3.772196
  H      -2.468948     -7.953444      2.989088
  H      -6.615075     -6.300764      1.612222
  H      -5.969853     -7.172942      3.012166
  H      -4.445298     -5.641143      0.832754
  H      -4.315271     -7.388063      1.199949
  H      -1.361837     -3.701338      1.216023
  H      -2.961451     -4.056569      0.536771
  H      -1.329781     -5.603802      2.614498
  H      -1.903530     -6.210351      1.032505
  C      -5.365335      0.732003      1.706027
  C      -3.989070      0.084341      1.746588
  N      -4.032455     -1.198488      2.438226
  C      -2.753955     -1.916488      2.448412
  C      -1.864842     -1.388335      3.589735
  C      -0.396201     -1.720717      3.476771
  F      -0.151139     -3.116338      3.614063
  C      -8.512436     -0.988969      3.389774
  C      -8.578828     -2.509861      3.398137
  N      -7.233894     -3.084729      3.362708
  C      -7.206981     -4.546046      3.327417
  C      -7.890642     -5.260194      4.529473
  C      -7.428690     -4.777689      5.886559
  F      -7.991937     -5.600829      6.896664
  C       0.588096     -4.916953      8.022324
  C      -0.024384     -5.219086      6.653582
  N      -1.183349     -4.370473      6.350420
  C      -2.552041     -4.879143      6.459223
  C      -2.727903     -5.825843      7.654209
  C      -4.174477     -6.241629      7.825655
  F      -4.283073     -7.094144      8.949391
  H      -5.326380      1.697974      1.181870
  H      -5.744796      0.900201      2.723121
  H      -6.086748      0.089842      1.177650
  H      -3.290731      0.746675      2.282918
  H      -3.587491     -0.012155      0.713094
  H      -4.734380     -1.807451      2.008822
  H      -2.210958     -1.728478      1.490354
  H      -2.267568     -1.742274      4.549021
  H      -1.925503     -0.286564      3.607844
  H       0.011391     -1.434148      2.494725
  H       0.185532     -1.229491      4.270495
  H      -8.003741     -0.626426      2.483162
  H      -7.955171     -0.620975      4.263520
  H      -9.520368     -0.552291      3.428770
  H      -9.116122     -2.869208      2.504485
  H      -9.173904     -2.842133      4.278252
  H      -6.698392     -2.744682      4.164730
  H      -7.797944     -4.826164      2.431256
  H      -8.981530     -5.133739      4.458744
  H      -7.688648     -6.339838      4.450725
  H      -6.336358     -4.825647      5.999626
  H      -7.761342     -3.746318      6.093145
  H       0.859090     -3.853429      8.087138
  H       1.494309     -5.520608      8.189591
  H      -0.119023     -5.135170      8.835774
  H       0.732477     -5.027920      5.876335
  H      -0.257905     -6.296080      6.588112
  H      -1.077504     -3.953953      5.425249
  H      -3.193241     -4.009740      6.657805
  H      -2.106974     -6.727403      7.552553
  H      -2.394232     -5.299606      8.561889
  H      -4.831498     -5.374518      8.008317
  H      -4.550988     -6.796978      6.950813
  N      -4.574207     -2.880867      5.036368
  N      -4.755303     -1.994581      5.743543
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568705175729
  N      -2.972285     -3.360278      2.558979
  C      -2.346892     -4.119944      1.468760
  C      -2.154359     -5.565680      1.892425
  N      -3.374360     -6.056296      2.582981
  C      -4.471164     -6.383048      1.638230
  C      -5.803924     -6.274602      2.362509
  N      -5.840162     -5.026007      3.127060
  Mo     -4.089188     -4.370877      3.855165
  N      -3.083869     -5.450542      5.194699
  C      -2.404785     -6.667627      4.749515
  C      -3.087085     -7.188944      3.498153
  H      -2.438385     -7.458518      5.520250
  H      -1.333647     -6.470440      4.553449
  H      -4.052357     -7.638437      3.768703
  H      -2.477234     -7.956128      2.988273
  H      -6.610916     -6.288708      1.606154
  H      -5.972252     -7.163999      3.003630
  H      -4.440459     -5.638250      0.830594
  H      -4.317148     -7.384250      1.196904
  H      -1.352886     -3.708894      1.222044
  H      -2.951344     -4.057365      0.540157
  H      -1.330381     -5.612023      2.617631
  H      -1.902475     -6.214635      1.034455
  C      -5.366061      0.722430      1.707673
  C      -3.986914      0.081558      1.747915
  N      -4.027147     -1.203874      2.435638
  C      -2.747080     -1.918932      2.447898
  C      -1.858856     -1.386081      3.587748
  C      -0.389820     -1.714771      3.471917
  F      -0.141428     -3.109931      3.610838
  C      -8.528766     -0.991581      3.397594
  C      -8.584094     -2.513207      3.404081
  N      -7.235673     -3.079400      3.362764
  C      -7.204933     -4.540027      3.324959
  C      -7.887750     -5.256768      4.525333
  C      -7.420292     -4.778889      5.881884
  F      -7.974934     -5.606523      6.890002
  C       0.583299     -4.918469      8.023593
  C      -0.025912     -5.216020      6.652098
  N      -1.186740     -4.369635      6.348537
  C      -2.555211     -4.880005      6.458000
  C      -2.728650     -5.827771      7.653208
  C      -4.175290     -6.234867      7.836753
  F      -4.285009     -7.085904      8.962834
  H      -5.331199      1.689872      1.187643
  H      -5.750131      0.884487      2.724978
  H      -6.081211      0.077779      1.175879
  H      -3.293822      0.746182      2.288300
  H      -3.581726     -0.010511      0.714025
  H      -4.725500     -1.813447      2.002121
  H      -2.203407     -1.733355      1.489658
  H      -2.259377     -1.739188      4.547895
  H      -1.921988     -0.284424      3.605413
  H       0.015847     -1.429603      2.488320
  H       0.191716     -1.219379      4.263814
  H      -8.029284     -0.623509      2.491197
  H      -7.967736     -0.618708      4.268424
  H      -9.540491     -0.564132      3.441345
  H      -9.125011     -2.876136      2.512976
  H      -9.171972     -2.850712      4.284453
  H      -6.697740     -2.737607      4.162368
  H      -7.796092     -4.819563      2.429085
  H      -8.978948     -5.128438      4.457207
  H      -7.687544     -6.336123      4.441861
  H      -6.326985     -4.824773      5.988630
  H      -7.753783     -3.750878      6.095063
  H       0.851734     -3.855099      8.094363
  H       1.490258     -5.520244      8.190094
  H      -0.124137     -5.142984      8.834575
  H       0.731819     -5.020141      5.876597
  H      -0.257248     -6.293339      6.583735
  H      -1.081763     -3.954246      5.422761
  H      -3.196621     -4.010336      6.657395
  H      -2.113023     -6.733530      7.548718
  H      -2.386135     -5.302865      8.555496
  H      -4.823694     -5.362135      8.019189
  H      -4.560612     -6.789233      6.969915
  N      -4.572085     -2.879493      5.032631
  N      -4.753197     -1.990930      5.737350
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568725093307
  N      -2.984342     -3.350543      2.566402
  C      -2.360256     -4.110097      1.474187
  C      -2.154850     -5.554368      1.898251
  N      -3.367422     -6.051775      2.595140
  C      -4.463802     -6.390386      1.655613
  C      -5.793705     -6.286303      2.382738
  N      -5.837193     -5.034026      3.142349
  Mo     -4.089462     -4.368564      3.867300
  N      -3.062635     -5.432696      5.201836
  C      -2.381551     -6.650052      4.756461
  C      -3.068132     -7.180021      3.511279
  H      -2.406406     -7.437416      5.530501
  H      -1.313171     -6.448946      4.552060
  H      -4.028485     -7.633345      3.788513
  H      -2.457422     -7.945380      2.999891
  H      -6.600119     -6.309061      1.629813
  H      -5.954176     -7.172709      3.025855
  H      -4.440158     -5.649629      0.847029
  H      -4.303973     -7.392118      1.217628
  H      -1.371615     -3.692894      1.221075
  H      -2.969782     -4.054691      0.549320
  H      -1.327891     -5.594056      2.618751
  H      -1.903124     -6.203043      1.040014
  C      -5.368958      0.735350      1.693192
  C      -3.993112      0.086753      1.736583
  N      -4.040335     -1.194254      2.435869
  C      -2.761156     -1.910139      2.452637
  C      -1.874987     -1.373344      3.589980
  C      -0.404369     -1.696760      3.470923
  F      -0.150647     -3.091492      3.616091
  C      -8.536064     -1.004618      3.385212
  C      -8.587087     -2.525269      3.380042
  N      -7.235386     -3.085975      3.360709
  C      -7.203800     -4.545337      3.325640
  C      -7.900519     -5.257532      4.519472
  C      -7.446506     -4.772199      5.878866
  F      -8.023172     -5.583219      6.882151
  C       0.626013     -5.009856      8.010249
  C      -0.012052     -5.259006      6.642339
  N      -1.156026     -4.372960      6.374504
  C      -2.534964     -4.861890      6.467233
  C      -2.736218     -5.800063      7.668043
  C      -4.188479     -6.202630      7.828591
  F      -4.312138     -7.047654      8.951610
  H      -5.328334      1.698324      1.164805
  H      -5.750707      0.907815      2.710303
  H      -6.090177      0.090319      1.167269
  H      -3.293359      0.752588      2.271868
  H      -3.589591     -0.015111      0.701077
  H      -4.742080     -1.806128      2.007880
  H      -2.216063     -1.725282      1.494989
  H      -2.273846     -1.726736      4.552124
  H      -1.943474     -0.272075      3.606157
  H      -0.001872     -1.414859      2.483612
  H       0.177634     -1.194921      4.258577
  H      -8.023783     -0.626668      2.494135
  H      -7.988847     -0.633639      4.267391
  H      -9.551655     -0.584771      3.412166
  H      -9.114088     -2.885514      2.478820
  H      -9.188129     -2.870806      4.244717
  H      -6.711615     -2.742166      4.168165
  H      -7.786207     -4.825553      2.425401
  H      -8.992609     -5.129326      4.439005
  H      -7.698847     -6.337238      4.441397
  H      -6.354453     -4.831827      6.001962
  H      -7.769234     -3.741867      6.079952
  H       0.919475     -3.954778      8.109171
  H       1.520629     -5.636115      8.141804
  H      -0.070350     -5.241012      8.825017
  H       0.740528     -5.067316      5.861491
  H      -0.274119     -6.329809      6.551579
  H      -1.043172     -3.928361      5.462429
  H      -3.165016     -3.979433      6.652599
  H      -2.122272     -6.707920      7.579242
  H      -2.405149     -5.271272      8.576045
  H      -4.837019     -5.331930      8.002719
  H      -4.564773     -6.758014      6.954615
  N      -4.577216     -2.877522      5.045141
  N      -4.756487     -1.987752      5.749895
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568869328741
  N      -2.975937     -3.355391      2.568828
  C      -2.357164     -4.113888      1.474478
  C      -2.156970     -5.558953      1.895816
  N      -3.370821     -6.053686      2.591637
  C      -4.468287     -6.388882      1.653104
  C      -5.797170     -6.284313      2.383116
  N      -5.838437     -5.031538      3.140342
  Mo     -4.088762     -4.370705      3.864732
  N      -3.066373     -5.437158      5.198632
  C      -2.387352     -6.654151      4.752532
  C      -3.075080     -7.181997      3.507630
  H      -2.412622     -7.442125      5.525839
  H      -1.318832     -6.454782      4.546971
  H      -4.036414     -7.633539      3.784880
  H      -2.465844     -7.948874      2.996472
  H      -6.606766     -6.308561      1.631871
  H      -5.955803     -7.170628      3.028813
  H      -4.445479     -5.647844      0.843447
  H      -4.310572     -7.390821      1.214532
  H      -1.367085     -3.700243      1.220285
  H      -2.967783     -4.054297      0.550506
  H      -1.329736     -5.602937      2.615985
  H      -1.907276     -6.206806      1.036359
  C      -5.368790      0.726308      1.700369
  C      -3.990772      0.082796      1.743945
  N      -4.036028     -1.201942      2.434525
  C      -2.755231     -1.914249      2.455330
  C      -1.874026     -1.375741      3.596281
  C      -0.402254     -1.693657      3.481070
  F      -0.143715     -3.087379      3.623803
  C      -8.538644     -1.001344      3.379675
  C      -8.587803     -2.522451      3.381380
  N      -7.236657     -3.083459      3.357827
  C      -7.204473     -4.543419      3.325507
  C      -7.897726     -5.255776      4.521777
  C      -7.432334     -4.774056      5.878070
  F      -7.997950     -5.587614      6.887036
  C       0.613989     -4.998449      8.008824
  C      -0.014539     -5.247980      6.637758
  N      -1.162187     -4.370097      6.367318
  C      -2.537717     -4.864347      6.462259
  C      -2.731623     -5.803353      7.662399
  C      -4.182658     -6.202390      7.834114
  F      -4.305734     -7.040600      8.965501
  H      -5.330821      1.693937      1.181119
  H      -5.755254      0.886782      2.717237
  H      -6.084410      0.082852      1.166276
  H      -3.296389      0.747179      2.285678
  H      -3.583342     -0.011405      0.710077
  H      -4.732034     -1.812924      1.998547
  H      -2.207122     -1.729250      1.499590
  H      -2.273763     -1.731913      4.556496
  H      -1.945619     -0.274833      3.614364
  H       0.002176     -1.407968      2.495956
  H       0.175280     -1.191513      4.271592
  H      -8.028931     -0.627564      2.483190
  H      -7.990899     -0.626979      4.258860
  H      -9.553810     -0.580797      3.409024
  H      -9.116517     -2.885799      2.482978
  H      -9.185623     -2.864707      4.251464
  H      -6.709199     -2.736777      4.161710
  H      -7.788701     -4.825635      2.426545
  H      -8.989256     -5.123132      4.446948
  H      -7.700579     -6.336548      4.440674
  H      -6.339807     -4.832347      5.987685
  H      -7.754058     -3.742550      6.084045
  H       0.905184     -3.943378      8.108103
  H       1.509657     -5.623832      8.145887
  H      -0.088645     -5.231838      8.821106
  H       0.739319     -5.050179      5.859008
  H      -0.269326     -6.318505      6.546643
  H      -1.052097     -3.927376      5.454065
  H      -3.169253     -3.984511      6.650123
  H      -2.119484     -6.712335      7.569613
  H      -2.393781     -5.274451      8.565651
  H      -4.828373     -5.326770      8.002555
  H      -4.563473     -6.762976      6.967885
  N      -4.576779     -2.877304      5.036654
  N      -4.756748     -1.984228      5.736541
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568931345185
  N      -2.977060     -3.355849      2.571997
  C      -2.367299     -4.110657      1.471202
  C      -2.161228     -5.555896      1.890952
  N      -3.370461     -6.054874      2.593537
  C      -4.471550     -6.396557      1.661001
  C      -5.797427     -6.295310      2.397363
  N      -5.839339     -5.038127      3.146126
  Mo     -4.088803     -4.374312      3.866642
  N      -3.057257     -5.433364      5.198169
  C      -2.374654     -6.646768      4.751819
  C      -3.066553     -7.180046      3.511730
  H      -2.390875     -7.433887      5.527412
  H      -1.308390     -6.441909      4.539253
  H      -4.025467     -7.635496      3.794864
  H      -2.456194     -7.946077      3.000350
  H      -6.611960     -6.328437      1.650135
  H      -5.948298     -7.179114      3.049930
  H      -4.456344     -5.657650      0.847617
  H      -4.312246     -7.399559      1.225048
  H      -1.378875     -3.694800      1.208149
  H      -2.986767     -4.051098      0.551778
  H      -1.328013     -5.598627      2.606219
  H      -1.915419     -6.202324      1.029242
  C      -5.374804      0.726178      1.709409
  C      -3.996246      0.083963      1.752811
  N      -4.040183     -1.201194      2.441298
  C      -2.758461     -1.913633      2.462967
  C      -1.878539     -1.377717      3.608352
  C      -0.405090     -1.688772      3.492879
  F      -0.140894     -3.081541      3.626423
  C      -8.537717     -1.002627      3.357276
  C      -8.586070     -2.524335      3.363864
  N      -7.235310     -3.086273      3.348732
  C      -7.204745     -4.546820      3.323949
  C      -7.903855     -5.252425      4.521556
  C      -7.431753     -4.774685      5.874987
  F      -8.001716     -5.581957      6.889362
  C       0.621065     -5.035116      8.002423
  C      -0.010614     -5.255651      6.627112
  N      -1.153532     -4.367312      6.371437
  C      -2.529547     -4.856833      6.460185
  C      -2.729316     -5.790290      7.662804
  C      -4.181832     -6.178885      7.837818
  F      -4.313899     -7.005241      8.979126
  H      -5.338179      1.696022      1.194706
  H      -5.763381      0.880677      2.726013
  H      -6.087812      0.083783      1.171802
  H      -3.303930      0.747659      2.295088
  H      -3.588216     -0.009097      0.720168
  H      -4.734604     -1.811564      2.002313
  H      -2.208685     -1.726078      1.508756
  H      -2.276362     -1.741296      4.565354
  H      -1.954244     -0.276725      3.633834
  H      -0.002492     -1.394926      2.511142
  H       0.171325     -1.189653      4.286422
  H      -8.022746     -0.630826      2.461540
  H      -7.996446     -0.625128      4.238905
  H      -9.553002     -0.582753      3.379819
  H      -9.109104     -2.890338      2.463073
  H      -9.188766     -2.864235      4.232910
  H      -6.711045     -2.735138      4.153004
  H      -7.785818     -4.832422      2.423654
  H      -8.992368     -5.109720      4.448005
  H      -7.717101     -6.333770      4.440991
  H      -6.338723     -4.839623      5.977731
  H      -7.744526     -3.739591      6.079550
  H       0.921656     -3.985032      8.121217
  H       1.511454     -5.670160      8.127146
  H      -0.081991     -5.278450      8.811151
  H       0.743044     -5.050705      5.850123
  H      -0.273368     -6.322386      6.520299
  H      -1.041653     -3.911322      5.465128
  H      -3.157700     -3.974104      6.643231
  H      -2.122047     -6.703894      7.574728
  H      -2.388598     -5.258600      8.561451
  H      -4.821937     -5.295344      7.994159
  H      -4.564442     -6.745998      6.978622
  N      -4.580546     -2.877282      5.031624
  N      -4.760022     -1.980968      5.726500
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568938275713
  N      -2.963563     -3.361597      2.580402
  C      -2.360954     -4.115810      1.478016
  C      -2.164553     -5.562381      1.892835
  N      -3.375595     -6.055332      2.593035
  C      -4.477141     -6.390448      1.661927
  C      -5.800698     -6.286676      2.400689
  N      -5.840561     -5.030973      3.149144
  Mo     -4.086642     -4.375821      3.866830
  N      -3.060052     -5.435923      5.196725
  C      -2.382107     -6.649658      4.748681
  C      -3.078152     -7.180230      3.510694
  H      -2.397910     -7.437127      5.523366
  H      -1.316090     -6.448446      4.531765
  H      -4.038568     -7.630727      3.795367
  H      -2.472250     -7.950140      2.999484
  H      -6.616474     -6.319184      1.655670
  H      -5.951309     -7.170495      3.052632
  H      -4.461452     -5.651406      0.848910
  H      -4.321834     -7.393306      1.223989
  H      -1.370457     -3.706538      1.215408
  H      -2.979431     -4.049926      0.559144
  H      -1.331956     -5.613136      2.607176
  H      -1.922666     -6.207978      1.029393
  C      -5.372463      0.711869      1.699929
  C      -3.990562      0.076438      1.755859
  N      -4.037140     -1.214443      2.433945
  C      -2.752085     -1.919030      2.468104
  C      -1.884822     -1.375205      3.617597
  C      -0.409052     -1.675215      3.509365
  F      -0.134644     -3.065924      3.648405
  C      -8.546736     -0.999695      3.350852
  C      -8.589479     -2.521046      3.368996
  N      -7.238299     -3.080917      3.349896
  C      -7.205572     -4.541365      3.328580
  C      -7.900583     -5.248497      4.527548
  C      -7.409031     -4.775393      5.876353
  F      -7.958547     -5.584578      6.899697
  C       0.616295     -5.035616      7.996929
  C      -0.010413     -5.246529      6.619416
  N      -1.157315     -4.363389      6.369776
  C      -2.531598     -4.856794      6.457211
  C      -2.727117     -5.790729      7.660317
  C      -4.178221     -6.190510      7.831370
  F      -4.307644     -7.001508      8.982911
  H      -5.334119      1.689535      1.198564
  H      -5.772831      0.846917      2.712752
  H      -6.078262      0.073365      1.143064
  H      -3.306076      0.738062      2.312954
  H      -3.571249     -0.005320      0.727529
  H      -4.722906     -1.824433      1.980083
  H      -2.194940     -1.732078      1.517978
  H      -2.285505     -1.740366      4.573709
  H      -1.968181     -0.275304      3.641254
  H      -0.002476     -1.380925      2.527616
  H       0.157785     -1.168868      4.304694
  H      -8.035344     -0.633977      2.448859
  H      -8.006652     -0.614466      4.228172
  H      -9.563174     -0.581687      3.373965
  H      -9.114248     -2.893740      2.473218
  H      -9.187166     -2.856126      4.244347
  H      -6.710072     -2.724891      4.148889
  H      -7.788296     -4.829573      2.430116
  H      -8.989794     -5.098896      4.461626
  H      -7.719846     -6.332033      4.440803
  H      -6.314975     -4.840988      5.955491
  H      -7.718181     -3.739168      6.089564
  H       0.920320     -3.986517      8.123323
  H       1.505657     -5.675491      8.119712
  H      -0.091800     -5.283650      8.802654
  H       0.742891     -5.032089      5.844134
  H      -0.267836     -6.312790      6.506069
  H      -1.047932     -3.902003      5.465749
  H      -3.161509     -3.975735      6.640410
  H      -2.110681     -6.697473      7.571882
  H      -2.391936     -5.256038      8.561981
  H      -4.828708     -5.311961      7.973473
  H      -4.552487     -6.772374      6.974793
  N      -4.579739     -2.875048      5.022355
  N      -4.760202     -1.973431      5.709341
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.568991115181
  N      -2.974638     -3.356901      2.579536
  C      -2.369985     -4.111030      1.476381
  C      -2.164821     -5.556626      1.893018
  N      -3.372439     -6.054705      2.597019
  C      -4.474309     -6.396579      1.667159
  C      -5.797817     -6.297723      2.408076
  N      -5.840859     -5.038491      3.152764
  Mo     -4.088439     -4.376926      3.871026
  N      -3.051490     -5.431009      5.200200
  C      -2.370930     -6.644298      4.751165
  C      -3.068095     -7.178504      3.515119
  H      -2.382757     -7.430776      5.526707
  H      -1.306247     -6.439911      4.531706
  H      -4.026487     -7.630904      3.802272
  H      -2.461228     -7.946892      3.002898
  H      -6.615382     -6.336144      1.664291
  H      -5.943022     -7.180290      3.063844
  H      -4.462751     -5.657012      0.854637
  H      -4.314430     -7.399022      1.229880
  H      -1.382472     -3.696741      1.211008
  H      -2.991324     -4.050154      0.559159
  H      -1.330763     -5.601802      2.605828
  H      -1.921816     -6.202279      1.029967
  C      -5.375428      0.719159      1.699179
  C      -3.996055      0.079087      1.750635
  N      -4.043419     -1.207652      2.436498
  C      -2.759973     -1.914704      2.469894
  C      -1.892036     -1.373477      3.620066
  C      -0.415651     -1.671739      3.511363
  F      -0.140200     -3.062574      3.645505
  C      -8.535819     -1.001191      3.346808
  C      -8.586063     -2.522060      3.356233
  N      -7.236350     -3.086029      3.347295
  C      -7.206374     -4.546552      3.326143
  C      -7.907703     -5.250876      4.522903
  C      -7.423555     -4.774797      5.873650
  F      -7.985867     -5.577860      6.893139
  C       0.630185     -5.061712      7.989759
  C      -0.006344     -5.262751      6.616143
  N      -1.145812     -4.365493      6.378229
  C      -2.522843     -4.851944      6.460989
  C      -2.727989     -5.782535      7.665055
  C      -4.181484     -6.173463      7.832366
  F      -4.318940     -6.987113      8.980862
  H      -5.336869      1.693051      1.190965
  H      -5.771931      0.865411      2.713972
  H      -6.083504      0.078770      1.151962
  H      -3.308017      0.742497      2.299799
  H      -3.580840     -0.010462      0.720555
  H      -4.731702     -1.819371      1.990236
  H      -2.203209     -1.726461      1.519999
  H      -2.291677     -1.742184      4.575495
  H      -1.977907     -0.273852      3.646080
  H      -0.010541     -1.373112      2.530980
  H       0.152171     -1.169300      4.308123
  H      -8.013750     -0.631736      2.452616
  H      -8.001921     -0.623223      4.231312
  H      -9.550665     -0.579839      3.362042
  H      -9.104598     -2.888389      2.454154
  H      -9.193421     -2.859385      4.224057
  H      -6.714372     -2.732119      4.151365
  H      -7.785340     -4.834056      2.425137
  H      -8.996887     -5.101435      4.451567
  H      -7.726697     -6.334702      4.440186
  H      -6.330493     -4.846795      5.962583
  H      -7.728142     -3.737300      6.081060
  H       0.941775     -4.015894      8.118003
  H       1.515225     -5.708067      8.102894
  H      -0.074047     -5.306140      8.799502
  H       0.744962     -5.053136      5.837787
  H      -0.274339     -6.326004      6.498274
  H      -1.033300     -3.892826      5.480352
  H      -3.148482     -3.966891      6.640348
  H      -2.118308     -6.694253      7.581533
  H      -2.392327     -5.248135      8.565668
  H      -4.825376     -5.290807      7.975869
  H      -4.557520     -6.750273      6.974468
  N      -4.581981     -2.877915      5.031060
  N      -4.761657     -1.975565      5.719083
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569042462486
  N      -2.979542     -3.353852      2.578273
  C      -2.371963     -4.107087      1.475273
  C      -2.163701     -5.552803      1.892618
  N      -3.370524     -6.052808      2.598157
  C      -4.472574     -6.395666      1.667541
  C      -5.796989     -6.297163      2.406448
  N      -5.840337     -5.038953      3.153707
  Mo     -4.088221     -4.376668      3.872200
  N      -3.050182     -5.431320      5.201973
  C      -2.366601     -6.642797      4.752031
  C      -3.063442     -7.177467      3.515802
  H      -2.376352     -7.430110      5.527254
  H      -1.302375     -6.435212      4.533077
  H      -4.021599     -7.631232      3.803202
  H      -2.455641     -7.944697      3.003056
  H      -6.612599     -6.333198      1.660842
  H      -5.944676     -7.180485      3.060094
  H      -4.460161     -5.654998      0.856148
  H      -4.311966     -7.397628      1.229668
  H      -1.384584     -3.690228      1.210632
  H      -2.993326     -4.047394      0.557343
  H      -1.328393     -5.596387      2.604872
  H      -1.920869     -6.198257      1.029448
  C      -5.380087      0.720406      1.687380
  C      -4.000842      0.080318      1.745457
  N      -4.047403     -1.201809      2.440244
  C      -2.764284     -1.911963      2.468910
  C      -1.889668     -1.371494      3.615301
  C      -0.414246     -1.673144      3.498545
  F      -0.142472     -3.065244      3.631901
  C      -8.532590     -0.999323      3.351006
  C      -8.583795     -2.520770      3.358668
  N      -7.233950     -3.085353      3.349650
  C      -7.205613     -4.545698      3.326550
  C      -7.909296     -5.248646      4.522679
  C      -7.425862     -4.775832      5.874201
  F      -7.991372     -5.580093      6.892076
  C       0.630611     -5.066366      8.000308
  C      -0.005858     -5.266521      6.624200
  N      -1.145116     -4.368012      6.384185
  C      -2.522452     -4.854826      6.464392
  C      -2.729116     -5.787474      7.666654
  C      -4.182947     -6.178808      7.829986
  F      -4.322597     -6.995416      8.975410
  H      -5.339708      1.689785      1.171496
  H      -5.777391      0.876067      2.699532
  H      -6.088996      0.076634      1.143765
  H      -3.312411      0.747867      2.290184
  H      -3.585362     -0.016481      0.716095
  H      -4.740087     -1.814870      2.001502
  H      -2.211098     -1.724139      1.516633
  H      -2.285374     -1.739174      4.572063
  H      -1.973884     -0.271122      3.642479
  H      -0.013664     -1.377041      2.515718
  H       0.159585     -1.170516      4.291833
  H      -8.011087     -0.628132      2.458902
  H      -7.996860     -0.621530      4.236159
  H      -9.547833     -0.578622      3.366219
  H      -9.103951     -2.887037      2.456200
  H      -9.190919     -2.858753      4.225195
  H      -6.712102     -2.733606      4.154979
  H      -7.783897     -4.831308      2.424733
  H      -8.997206     -5.096471      4.451608
  H      -7.731225     -6.331686      4.439672
  H      -6.332044     -4.848895      5.964588
  H      -7.729533     -3.739133      6.083010
  H       0.940504     -4.020419      8.130068
  H       1.516190     -5.710221      8.115258
  H      -0.072877     -5.311930      8.808058
  H       0.747255     -5.056474      5.847928
  H      -0.274637     -6.330514      6.503938
  H      -1.030559     -3.891680      5.487975
  H      -3.149331     -3.971002      6.644886
  H      -2.119473     -6.699120      7.583176
  H      -2.395733     -5.254685      8.569008
  H      -4.827084     -5.296721      7.975356
  H      -4.557186     -6.753157      6.969662
  N      -4.581487     -2.880099      5.037738
  N      -4.760875     -1.984233      5.732487
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569093051325
  N      -2.978025     -3.355666      2.578739
  C      -2.370481     -4.108927      1.475725
  C      -2.164502     -5.555175      1.893075
  N      -3.372507     -6.053524      2.598142
  C      -4.474836     -6.393886      1.666380
  C      -5.799440     -6.294291      2.404150
  N      -5.841511     -5.036478      3.152406
  Mo     -4.087824     -4.378446      3.871402
  N      -3.052916     -5.434131      5.203022
  C      -2.369472     -6.645257      4.752116
  C      -3.067719     -7.178981      3.516125
  H      -2.378715     -7.433276      5.526864
  H      -1.305457     -6.437584      4.532342
  H      -4.027089     -7.630102      3.804041
  H      -2.462043     -7.947992      3.003666
  H      -6.614125     -6.328637      1.657650
  H      -5.949280     -7.177726      3.056790
  H      -4.460614     -5.651410      0.856711
  H      -4.315622     -7.395227      1.226737
  H      -1.382224     -3.693035      1.212179
  H      -2.991224     -4.048069      0.557226
  H      -1.329440     -5.600151      2.605737
  H      -1.922597     -6.200984      1.029869
  C      -5.381149      0.711967      1.675324
  C      -4.000278      0.076555      1.741795
  N      -4.047133     -1.205598      2.437078
  C      -2.763108     -1.913670      2.470741
  C      -1.893898     -1.372479      3.620699
  C      -0.417270     -1.668836      3.508772
  F      -0.141192     -3.059971      3.639230
  C      -8.528135     -0.994429      3.355569
  C      -8.581980     -2.515151      3.364087
  N      -7.233137     -3.081488      3.350673
  C      -7.206184     -4.541947      3.326344
  C      -7.909192     -5.244721      4.522966
  C      -7.414447     -4.779498      5.872946
  F      -7.970558     -5.589162      6.891600
  C       0.630105     -5.058111      7.997864
  C      -0.006840     -5.261249      6.622262
  N      -1.149130     -4.366513      6.383332
  C      -2.525540     -4.856844      6.464951
  C      -2.729432     -5.791592      7.666776
  C      -4.182309     -6.187412      7.828175
  F      -4.321315     -7.001089      8.975023
  H      -5.340624      1.682314      1.161197
  H      -5.786551      0.865582      2.685482
  H      -6.083558      0.066330      1.125956
  H      -3.317409      0.746743      2.289713
  H      -3.578560     -0.019668      0.714966
  H      -4.737177     -1.820438      1.995882
  H      -2.206716     -1.724521      1.520639
  H      -2.291048     -1.743627      4.575774
  H      -1.982603     -0.272710      3.648935
  H      -0.014707     -1.368087      2.528382
  H       0.152124     -1.167686      4.305648
  H      -8.007974     -0.624271      2.462657
  H      -7.990100     -0.617223      4.239006
  H      -9.542712     -0.572398      3.372527
  H      -9.106168     -2.881227      2.464333
  H      -9.186532     -2.851478      4.232627
  H      -6.708239     -2.731043      4.154593
  H      -7.785363     -4.826662      2.424720
  H      -8.996378     -5.085992      4.457622
  H      -7.737835     -6.328305      4.435705
  H      -6.319460     -4.853248      5.951180
  H      -7.715856     -3.744293      6.090188
  H       0.938875     -4.010859      8.126342
  H       1.516628     -5.700312      8.113593
  H      -0.072306     -5.302721      8.805421
  H       0.745556     -5.048576      5.846429
  H      -0.272160     -6.326619      6.500540
  H      -1.035816     -3.886380      5.489783
  H      -3.155321     -3.974377      6.646808
  H      -2.116515     -6.701324      7.582724
  H      -2.398948     -5.258875      8.570693
  H      -4.829245     -5.307365      7.970602
  H      -4.553333     -6.765402      6.968576
  N      -4.580308     -2.881753      5.037787
  N      -4.759788     -1.984229      5.731133
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569189944539
  N      -2.979439     -3.357059      2.586261
  C      -2.368838     -4.108766      1.483702
  C      -2.167375     -5.556634      1.896938
  N      -3.376749     -6.052153      2.601064
  C      -4.478931     -6.385522      1.666341
  C      -5.804295     -6.286934      2.402015
  N      -5.845251     -5.031818      3.155264
  Mo     -4.087564     -4.384401      3.875651
  N      -3.054703     -5.442038      5.208402
  C      -2.371501     -6.650889      4.750453
  C      -3.075713     -7.180787      3.516508
  H      -2.376360     -7.441612      5.522042
  H      -1.309005     -6.441737      4.525799
  H      -4.037373     -7.624609      3.806932
  H      -2.476570     -7.953503      3.002028
  H      -6.616656     -6.316281      1.653495
  H      -5.957930     -7.172248      3.050475
  H      -4.461461     -5.636179      0.863671
  H      -4.320900     -7.383797      1.219675
  H      -1.379249     -3.694401      1.226706
  H      -2.984725     -4.043957      0.563254
  H      -1.332941     -5.606722      2.608854
  H      -1.928634     -6.201403      1.032299
  C      -5.394583      0.685744      1.623234
  C      -4.010026      0.063579      1.724549
  N      -4.056278     -1.212348      2.432482
  C      -2.769199     -1.915389      2.478119
  C      -1.911506     -1.365339      3.631623
  C      -0.431586     -1.643488      3.522136
  F      -0.140698     -3.032224      3.652510
  C      -8.501502     -0.973344      3.362444
  C      -8.570018     -2.494310      3.378051
  N      -7.226814     -3.073119      3.358540
  C      -7.208149     -4.533140      3.329384
  C      -7.911911     -5.236012      4.524319
  C      -7.382182     -4.791883      5.869760
  F      -7.909374     -5.614022      6.891688
  C       0.628210     -5.059805      7.999510
  C      -0.007829     -5.257304      6.622584
  N      -1.154888     -4.367085      6.395383
  C      -2.526991     -4.866939      6.471380
  C      -2.727030     -5.808685      7.668592
  C      -4.179174     -6.211924      7.820584
  F      -4.326863     -7.012499      8.975416
  H      -5.351567      1.656318      1.106879
  H      -5.824057      0.841360      2.622567
  H      -6.077437      0.032016      1.059959
  H      -3.344754      0.747362      2.278526
  H      -3.567680     -0.039125      0.706596
  H      -4.741641     -1.834138      1.994049
  H      -2.206799     -1.725282      1.531665
  H      -2.306672     -1.743155      4.585569
  H      -2.016215     -0.267060      3.661131
  H      -0.030144     -1.337806      2.541783
  H       0.129485     -1.136337      4.320970
  H      -7.974881     -0.612139      2.467459
  H      -7.962797     -0.597733      4.246414
  H      -9.511660     -0.539972      3.375843
  H      -9.101882     -2.859102      2.482453
  H      -9.173953     -2.820631      4.252289
  H      -6.695971     -2.728564      4.160288
  H      -7.787974     -4.812641      2.427082
  H      -8.998232     -5.056659      4.473564
  H      -7.760029     -6.322803      4.424328
  H      -6.285176     -4.873091      5.909487
  H      -7.672360     -3.758754      6.111660
  H       0.939534     -4.013134      8.129137
  H       1.513577     -5.704160      8.116770
  H      -0.077654     -5.301539      8.804997
  H       0.743772     -5.033545      5.849364
  H      -0.266176     -6.322710      6.489451
  H      -1.042062     -3.859467      5.517543
  H      -3.162862     -3.990374      6.658463
  H      -2.108080     -6.714091      7.583769
  H      -2.405116     -5.277525      8.576514
  H      -4.831768     -5.333076      7.946952
  H      -4.539063     -6.801423      6.963914
  N      -4.578898     -2.891006      5.049331
  N      -4.758166     -1.997923      5.748582
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569213125307
  N      -2.976611     -3.357887      2.585555
  C      -2.366501     -4.109312      1.482613
  C      -2.167990     -5.557372      1.895577
  N      -3.379105     -6.051024      2.598291
  C      -4.481961     -6.381594      1.662740
  C      -5.807672     -6.282539      2.399616
  N      -5.846059     -5.027115      3.152144
  Mo     -4.087331     -4.382961      3.873546
  N      -3.059834     -5.444483      5.206657
  C      -2.378023     -6.653811      4.748615
  C      -3.081314     -7.180833      3.513041
  H      -2.386102     -7.445351      5.519035
  H      -1.314670     -6.446737      4.526329
  H      -4.044107     -7.623207      3.801880
  H      -2.483063     -7.954072      2.998323
  H      -6.622273     -6.311814      1.651088
  H      -5.961160     -7.168258      3.049972
  H      -4.463768     -5.631354      0.859780
  H      -4.325586     -7.379842      1.215470
  H      -1.375730     -3.696176      1.226036
  H      -2.982267     -4.042677      0.561709
  H      -1.334351     -5.608969      2.608632
  H      -1.929124     -6.202100      1.030884
  C      -5.387732      0.678065      1.606238
  C      -4.001748      0.061156      1.720358
  N      -4.051757     -1.213462      2.428369
  C      -2.764718     -1.915884      2.479522
  C      -1.910259     -1.367232      3.636849
  C      -0.429569     -1.645309      3.532858
  F      -0.139439     -3.034293      3.658055
  C      -8.509016     -0.972302      3.373997
  C      -8.574256     -2.491892      3.386609
  N      -7.229454     -3.067419      3.359032
  C      -7.208766     -4.529098      3.329969
  C      -7.908197     -5.232434      4.528092
  C      -7.368204     -4.795024      5.870890
  F      -7.885266     -5.624544      6.892705
  C       0.621513     -5.041022      7.999538
  C      -0.011381     -5.248852      6.623607
  N      -1.162497     -4.365493      6.392113
  C      -2.533048     -4.870122      6.470168
  C      -2.727262     -5.815676      7.665591
  C      -4.177110     -6.225605      7.818602
  F      -4.319973     -7.025362      8.974060
  H      -5.341063      1.646600      1.090609
  H      -5.827512      0.831886      2.601602
  H      -6.065202      0.022891      1.035495
  H      -3.341237      0.746185      2.278712
  H      -3.551224     -0.041336      0.706844
  H      -4.734418     -1.836174      1.986636
  H      -2.198865     -1.725505      1.535358
  H      -2.308088     -1.746930      4.588313
  H      -2.015080     -0.268816      3.667396
  H      -0.024540     -1.335179      2.556342
  H       0.129104     -1.142342      4.336084
  H      -7.991147     -0.607741      2.478778
  H      -7.962971     -0.597279      4.252602
  H      -9.520127     -0.543144      3.395178
  H      -9.112826     -2.857064      2.495160
  H      -9.170909     -2.820270      4.262684
  H      -6.693708     -2.721946      4.158899
  H      -7.791910     -4.810060      2.428961
  H      -8.993103     -5.048758      4.484633
  H      -7.761831     -6.319464      4.424721
  H      -6.271920     -4.873896      5.900134
  H      -7.657928     -3.763311      6.121116
  H       0.927832     -3.992443      8.122178
  H       1.509215     -5.681140      8.122572
  H      -0.085896     -5.280121      8.805725
  H       0.740657     -5.025224      5.849582
  H      -0.264583     -6.315957      6.496298
  H      -1.051553     -3.857988      5.513882
  H      -3.172031     -3.996299      6.660358
  H      -2.104234     -6.717621      7.576940
  H      -2.406675     -5.285373      8.574593
  H      -4.833316     -5.349887      7.944365
  H      -4.534768     -6.818079      6.962920
  N      -4.575631     -2.890551      5.048197
  N      -4.755683     -1.997268      5.746843
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569247619234
  N      -2.976588     -3.357921      2.584115
  C      -2.364707     -4.109497      1.482223
  C      -2.166330     -5.557380      1.896232
  N      -3.378391     -6.051278      2.597117
  C      -4.480568     -6.380897      1.660634
  C      -5.807106     -6.279966      2.395398
  N      -5.844828     -5.026490      3.150566
  Mo     -4.087252     -4.381622      3.872656
  N      -3.061773     -5.444953      5.205262
  C      -2.380860     -6.655544      4.748923
  C      -3.081670     -7.181663      3.511329
  H      -2.392498     -7.446932      5.519612
  H      -1.316352     -6.450278      4.530033
  H      -4.044477     -7.625650      3.798015
  H      -2.481924     -7.953695      2.996585
  H      -6.619691     -6.305862      1.645606
  H      -5.963452     -7.166423      3.042993
  H      -4.460503     -5.632019      0.856799
  H      -4.324958     -7.379642      1.214202
  H      -1.373506     -3.695827      1.226409
  H      -2.979666     -4.043170      0.560311
  H      -1.333614     -5.608123      2.610774
  H      -1.925493     -6.202396      1.032262
  C      -5.389971      0.678004      1.605116
  C      -4.003856      0.061299      1.718596
  N      -4.052587     -1.214415      2.426535
  C      -2.765674     -1.916028      2.475836
  C      -1.911196     -1.365418      3.631210
  C      -0.431368     -1.646962      3.529659
  F      -0.143500     -3.035882      3.664165
  C      -8.504156     -0.970401      3.377138
  C      -8.569679     -2.490377      3.393174
  N      -7.225685     -3.066427      3.361486
  C      -7.206764     -4.527333      3.330262
  C      -7.905879     -5.230811      4.528476
  C      -7.367685     -4.797243      5.872650
  F      -7.886988     -5.630784      6.892592
  C       0.620003     -5.034470      8.003265
  C      -0.012863     -5.246953      6.627154
  N      -1.165737     -4.367210      6.391672
  C      -2.536023     -4.872411      6.470267
  C      -2.728759     -5.819761      7.664717
  C      -4.177815     -6.231185      7.819309
  F      -4.318683     -7.032455      8.974520
  H      -5.345183      1.647167      1.088952
  H      -5.829416      0.831633      2.601071
  H      -6.065346      0.021672      1.034877
  H      -3.344737      0.747162      2.276989
  H      -3.553470     -0.041194      0.704625
  H      -4.735682     -1.837228      1.986009
  H      -2.201474     -1.726367      1.530503
  H      -2.311378     -1.739601      4.584327
  H      -2.012881     -0.267088      3.656624
  H      -0.023682     -1.343686      2.551029
  H       0.126085     -1.139326      4.330621
  H      -7.988157     -0.609672      2.478067
  H      -7.955727     -0.593966      4.253911
  H      -9.514747     -0.538904      3.399924
  H      -9.110642     -2.856177      2.503835
  H      -9.163681     -2.816923      4.272430
  H      -6.688643     -2.723743      4.160478
  H      -7.791149     -4.806015      2.429975
  H      -8.989949     -5.046785      4.485812
  H      -7.760351     -6.316697      4.423256
  H      -6.270334     -4.873892      5.904855
  H      -7.659949     -3.766632      6.125154
  H       0.923198     -3.984477      8.124331
  H       1.509190     -5.671848      8.128878
  H      -0.086995     -5.274692      8.809061
  H       0.738760     -5.024527      5.852479
  H      -0.264748     -6.315045      6.504202
  H      -1.054679     -3.862427      5.511907
  H      -3.175522     -3.999118      6.661744
  H      -2.104571     -6.720888      7.574348
  H      -2.407826     -5.289993      8.573387
  H      -4.834705     -5.356107      7.945697
  H      -4.535535     -6.823558      6.964230
  N      -4.575474     -2.890124      5.048203
  N      -4.755442     -1.997376      5.747813
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569294081352
  N      -2.980608     -3.355971      2.583053
  C      -2.366499     -4.107918      1.482620
  C      -2.166312     -5.554965      1.898352
  N      -3.378237     -6.050545      2.597768
  C      -4.478927     -6.381738      1.660748
  C      -5.806203     -6.279638      2.392962
  N      -5.844805     -5.027872      3.149944
  Mo     -4.089474     -4.378484      3.873326
  N      -3.062794     -5.441356      5.204856
  C      -2.382386     -6.653386      4.751362
  C      -3.080491     -7.180506      3.512029
  H      -2.397175     -7.443823      5.523587
  H      -1.316707     -6.449362      4.535764
  H      -4.042375     -7.628163      3.796976
  H      -2.477840     -7.950250      2.997370
  H      -6.616437     -6.303247      1.642195
  H      -5.964250     -7.166515      3.037907
  H      -4.457905     -5.635611      0.855064
  H      -4.322666     -7.381486      1.216641
  H      -1.375886     -3.693078      1.227767
  H      -2.980115     -4.043046      0.559936
  H      -1.334718     -5.602952      2.614500
  H      -1.922295     -6.200551      1.035613
  C      -5.391421      0.681300      1.599387
  C      -4.005200      0.065461      1.717668
  N      -4.053507     -1.208118      2.429279
  C      -2.767602     -1.913766      2.474565
  C      -1.908085     -1.364637      3.628168
  C      -0.429052     -1.651484      3.525472
  F      -0.145445     -3.040630      3.661904
  C      -8.499446     -0.969342      3.377150
  C      -8.567777     -2.490474      3.398582
  N      -7.224749     -3.068531      3.363570
  C      -7.206614     -4.529407      3.331047
  C      -7.903329     -5.234850      4.529084
  C      -7.364794     -4.803259      5.875023
  F      -7.880707     -5.642236      6.890903
  C       0.622520     -5.035434      8.001793
  C      -0.016430     -5.246490      6.627622
  N      -1.169210     -4.366905      6.395529
  C      -2.538971     -4.871013      6.471971
  C      -2.733357     -5.820188      7.664933
  C      -4.182845     -6.233001      7.817122
  F      -4.325653     -7.034843      8.972932
  H      -5.346231      1.649090      1.080074
  H      -5.832830      0.837427      2.593425
  H      -6.064000      0.022960      1.029481
  H      -3.348274      0.753550      2.274615
  H      -3.552833     -0.040759      0.705112
  H      -4.740457     -1.830141      1.993467
  H      -2.205631     -1.725471      1.527477
  H      -2.308671     -1.734731      4.582052
  H      -2.004510     -0.265306      3.652003
  H      -0.021287     -1.351854      2.546768
  H       0.131214     -1.143195      4.324625
  H      -7.985083     -0.614269      2.473023
  H      -7.946985     -0.591630      4.251139
  H      -9.508100     -0.533841      3.402080
  H      -9.111759     -2.857151      2.511095
  H      -9.159341     -2.813446      4.282219
  H      -6.686212     -2.727612      4.162158
  H      -7.792575     -4.807011      2.431595
  H      -8.988912     -5.052538      4.486939
  H      -7.755886     -6.321363      4.421283
  H      -6.267242     -4.878172      5.908664
  H      -7.659828     -3.774698      6.132696
  H       0.927115     -3.985266      8.124127
  H       1.510996     -5.674452      8.124086
  H      -0.081952     -5.276737      8.808853
  H       0.731452     -5.025831      5.849897
  H      -0.270829     -6.314109      6.507165
  H      -1.057321     -3.858578      5.518817
  H      -3.177883     -3.997507      6.664035
  H      -2.107483     -6.720564      7.574466
  H      -2.414314     -5.290792      8.574107
  H      -4.841078     -5.358390      7.940690
  H      -4.538085     -6.825956      6.962041
  N      -4.576921     -2.887495      5.049647
  N      -4.757396     -1.996746      5.751494
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569341175978
  N      -2.985390     -3.352201      2.585020
  C      -2.369592     -4.103538      1.484659
  C      -2.166794     -5.549967      1.899835
  N      -3.377745     -6.048074      2.598861
  C      -4.478597     -6.381258      1.662614
  C      -5.805974     -6.279987      2.396326
  N      -5.844156     -5.027793      3.152383
  Mo     -4.090498     -4.375711      3.876865
  N      -3.059950     -5.437549      5.205068
  C      -2.380582     -6.650728      4.752250
  C      -3.077553     -7.177938      3.512065
  H      -2.397446     -7.440524      5.524884
  H      -1.314281     -6.448056      4.538265
  H      -4.038078     -7.628646      3.796384
  H      -2.473020     -7.945374      2.996085
  H      -6.617722     -6.304880      1.646280
  H      -5.961871     -7.166949      3.042600
  H      -4.459229     -5.637023      0.854940
  H      -4.321324     -7.381670      1.220252
  H      -1.380187     -3.687005      1.230009
  H      -2.982728     -4.039580      0.562147
  H      -1.335881     -5.595990      2.616386
  H      -1.920306     -6.194883      1.037302
  C      -5.396585      0.675996      1.574360
  C      -4.009665      0.064380      1.707559
  N      -4.059327     -1.205011      2.427185
  C      -2.773424     -1.910070      2.475268
  C      -1.916752     -1.357584      3.628385
  C      -0.437329     -1.644183      3.530384
  F      -0.153120     -3.032609      3.676161
  C      -8.488674     -0.963427      3.377834
  C      -8.561401     -2.484586      3.403380
  N      -7.219844     -3.066274      3.366321
  C      -7.204984     -4.527125      3.333264
  C      -7.902332     -5.232011      4.530819
  C      -7.355652     -4.812290      5.877009
  F      -7.868575     -5.659241      6.888872
  C       0.629502     -5.050495      8.000259
  C      -0.017778     -5.253755      6.629140
  N      -1.169245     -4.369283      6.408200
  C      -2.539084     -4.871377      6.476263
  C      -2.737600     -5.823292      7.666219
  C      -4.186377     -6.239828      7.812107
  F      -4.333117     -7.036262      8.971116
  H      -5.349467      1.641960      1.050398
  H      -5.846966      0.835675      2.563555
  H      -6.061446      0.012962      1.001090
  H      -3.359033      0.758574      2.265347
  H      -3.548959     -0.047730      0.698691
  H      -4.746772     -1.829364      1.996279
  H      -2.210670     -1.722360      1.528555
  H      -2.320147     -1.723126      4.583389
  H      -2.013124     -0.258340      3.646838
  H      -0.026325     -1.350125      2.550581
  H       0.119916     -1.130304      4.327948
  H      -7.975434     -0.613151      2.471473
  H      -7.932017     -0.584812      4.249193
  H      -9.495835     -0.524667      3.403396
  H      -9.108814     -2.851470      2.517873
  H      -9.151355     -2.803499      4.289591
  H      -6.680304     -2.727800      4.165162
  H      -7.791855     -4.802956      2.434179
  H      -8.986665     -5.042287      4.493661
  H      -7.762937     -6.318767      4.416963
  H      -6.257693     -4.890017      5.904937
  H      -7.647063     -3.785276      6.145508
  H       0.937736     -4.002453      8.125488
  H       1.515673     -5.693757      8.115478
  H      -0.072844     -5.292680      8.809921
  H       0.726175     -5.034907      5.846437
  H      -0.278101     -6.319546      6.509099
  H      -1.054706     -3.844117      5.541413
  H      -3.177035     -3.997798      6.668545
  H      -2.108698     -6.721646      7.577000
  H      -2.423539     -5.294085      8.576940
  H      -4.848080     -5.366396      7.926528
  H      -4.534749     -6.838734      6.958457
  N      -4.576821     -2.887052      5.055312
  N      -4.757691     -1.997194      5.758653
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569378152544
  N      -2.987173     -3.349041      2.587066
  C      -2.372249     -4.100581      1.485871
  C      -2.167608     -5.546718      1.902172
  N      -3.378653     -6.046110      2.600142
  C      -4.478880     -6.380008      1.663754
  C      -5.806476     -6.277460      2.397247
  N      -5.843954     -5.024723      3.152456
  Mo     -4.091570     -4.372286      3.879550
  N      -3.060486     -5.434180      5.206192
  C      -2.382875     -6.648897      4.754416
  C      -3.078311     -7.175728      3.513162
  H      -2.402777     -7.438165      5.527111
  H      -1.315899     -6.448461      4.542322
  H      -4.038303     -7.627685      3.796131
  H      -2.472498     -7.942181      2.997189
  H      -6.618405     -6.302588      1.647595
  H      -5.962139     -7.163964      3.044076
  H      -4.459063     -5.637339      0.854896
  H      -4.321476     -7.381116      1.222929
  H      -1.383445     -3.682737      1.228745
  H      -2.987634     -4.037988      0.564139
  H      -1.337427     -5.590835      2.619925
  H      -1.918932     -6.191611      1.040200
  C      -5.398355      0.667383      1.547624
  C      -4.009976      0.062770      1.697433
  N      -4.061685     -1.203152      2.422692
  C      -2.775471     -1.906891      2.476618
  C      -1.922580     -1.351716      3.630896
  C      -0.442291     -1.637896      3.538568
  F      -0.157954     -3.025976      3.688525
  C      -8.480842     -0.957863      3.382838
  C      -8.557887     -2.478214      3.411981
  N      -7.217584     -3.062449      3.369115
  C      -7.204333     -4.523372      3.335124
  C      -7.899546     -5.229238      4.533110
  C      -7.339698     -4.823900      5.878143
  F      -7.843393     -5.682414      6.885251
  C       0.634747     -5.055724      7.995679
  C      -0.021885     -5.255662      6.629433
  N      -1.173654     -4.368884      6.419941
  C      -2.542766     -4.871470      6.480949
  C      -2.743571     -5.827794      7.667141
  C      -4.191107     -6.251858      7.805532
  F      -4.340186     -7.043876      8.966517
  H      -5.349380      1.630638      1.021089
  H      -5.860864      0.828011      2.531171
  H      -6.054111     -0.000279      0.968630
  H      -3.366765      0.762149      2.257382
  H      -3.539747     -0.053305      0.694023
  H      -4.747796     -1.830120      1.992711
  H      -2.210100     -1.719873      1.531462
  H      -2.328541     -1.714755      4.585758
  H      -2.019490     -0.252271      3.645675
  H      -0.028034     -1.345392      2.559757
  H       0.112305     -1.122237      4.336864
  H      -7.971685     -0.611700      2.473218
  H      -7.917544     -0.578753      4.249581
  H      -9.486983     -0.516518      3.412260
  H      -9.111300     -2.845145      2.530479
  H      -9.143498     -2.793898      4.301394
  H      -6.674813     -2.725654      4.166635
  H      -7.793174     -4.798405      2.436835
  H      -8.982376     -5.030985      4.504500
  H      -7.769863     -6.316513      4.411501
  H      -6.241860     -4.902961      5.895197
  H      -7.627319     -3.799542      6.161582
  H       0.946544     -4.008895      8.120656
  H       1.519577     -5.702466      8.103540
  H      -0.064081     -5.296937      8.809721
  H       0.716312     -5.039018      5.840350
  H      -0.286364     -6.320200      6.511531
  H      -1.058047     -3.827905      5.563038
  H      -3.181368     -3.998766      6.674292
  H      -2.110096     -6.722625      7.578148
  H      -2.435348     -5.299647      8.580913
  H      -4.858300     -5.382385      7.912044
  H      -4.531412     -6.856701      6.952583
  N      -4.575985     -2.884327      5.058421
  N      -4.758159     -1.994915      5.762128
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569395943627
  N      -2.985467     -3.346983      2.587279
  C      -2.370891     -4.099657      1.486768
  C      -2.167482     -5.545658      1.902990
  N      -3.379041     -6.044707      2.600102
  C      -4.479451     -6.378818      1.663888
  C      -5.806909     -6.275828      2.398535
  N      -5.843328     -5.021661      3.151832
  Mo     -4.091159     -4.369526      3.879783
  N      -3.060860     -5.431816      5.206602
  C      -2.384053     -6.647014      4.755311
  C      -3.079360     -7.173853      3.513847
  H      -2.404767     -7.436175      5.528186
  H      -1.316823     -6.447344      4.543403
  H      -4.039640     -7.625607      3.796482
  H      -2.473259     -7.940655      2.998645
  H      -6.620705     -6.302598      1.649699
  H      -5.961449     -7.161831      3.047716
  H      -4.459813     -5.636588      0.854054
  H      -4.322323     -7.380379      1.224002
  H      -1.382121     -3.683138      1.229946
  H      -2.985490     -4.037055      0.565185
  H      -1.338306     -5.590088      2.621511
  H      -1.918030     -6.190494      1.041197
  C      -5.398125      0.665410      1.539101
  C      -4.009152      0.063490      1.693343
  N      -4.060466     -1.201749      2.420216
  C      -2.774056     -1.904886      2.475597
  C      -1.921915     -1.348290      3.629608
  C      -0.441983     -1.635683      3.539229
  F      -0.158457     -3.023228      3.694308
  C      -8.483611     -0.956761      3.382758
  C      -8.560458     -2.476710      3.415266
  N      -7.219428     -3.060451      3.369832
  C      -7.204145     -4.521685      3.336453
  C      -7.896624     -5.229240      4.534942
  C      -7.331438     -4.830291      5.879541
  F      -7.830405     -5.695056      6.883805
  C       0.638182     -5.060476      7.995157
  C      -0.024102     -5.257447      6.630658
  N      -1.176044     -4.368824      6.426629
  C      -2.545220     -4.871125      6.483407
  C      -2.747936     -5.828918      7.667906
  C      -4.194495     -6.256680      7.802458
  F      -4.344274     -7.046443      8.964597
  H      -5.349630      1.628959      1.011924
  H      -5.863680      0.825531      2.521220
  H      -6.051229     -0.003989      0.958466
  H      -3.368562      0.764887      2.254459
  H      -3.536089     -0.053005      0.691077
  H      -4.746247     -1.829407      1.990850
  H      -2.208209     -1.718327      1.530720
  H      -2.328579     -1.708687      4.585047
  H      -2.017945     -0.248832      3.641622
  H      -0.027332     -1.346456      2.559614
  H       0.112456     -1.117815      4.336144
  H      -7.980114     -0.611639      2.470518
  H      -7.915029     -0.575915      4.244657
  H      -9.489612     -0.516820      3.417575
  H      -9.116892     -2.845898      2.536154
  H      -9.142764     -2.791115      4.306828
  H      -6.674914     -2.721917      4.166345
  H      -7.793984     -4.798155      2.438697
  H      -8.979240     -5.028559      4.510438
  H      -7.769930     -6.316711      4.409611
  H      -6.233613     -4.909085      5.892490
  H      -7.618229     -3.807726      6.170196
  H       0.951922     -4.014410      8.121849
  H       1.522852     -5.708102      8.098110
  H      -0.057318     -5.303071      8.811042
  H       0.710936     -5.042158      5.838452
  H      -0.291735     -6.321463      6.513033
  H      -1.059576     -3.821264      5.573932
  H      -3.184233     -3.998559      6.676764
  H      -2.112306     -6.722407      7.580285
  H      -2.442915     -5.300977      8.583210
  H      -4.865264     -5.389234      7.905391
  H      -4.530322     -6.864962      6.949442
  N      -4.575448     -2.880813      5.057434
  N      -4.758258     -1.990277      5.760090
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569426095934
  N      -2.981152     -3.345219      2.586778
  C      -2.368949     -4.099752      1.486173
  C      -2.167068     -5.545833      1.902814
  N      -3.379452     -6.044113      2.599769
  C      -4.479924     -6.378377      1.663374
  C      -5.807185     -6.272796      2.397602
  N      -5.842357     -5.016958      3.148990
  Mo     -4.090303     -4.366702      3.879056
  N      -3.061923     -5.429791      5.207750
  C      -2.385035     -6.644928      4.756611
  C      -3.080554     -7.172429      3.515352
  H      -2.405161     -7.434199      5.529588
  H      -1.317940     -6.445021      4.543929
  H      -4.041558     -7.623092      3.798044
  H      -2.474286     -7.940437      3.001949
  H      -6.621395     -6.300232      1.649378
  H      -5.962515     -7.157320      3.048477
  H      -4.458969     -5.636592      0.853076
  H      -4.323685     -7.380491      1.224574
  H      -1.379991     -3.685114      1.227622
  H      -2.984724     -4.037399      0.565571
  H      -1.338342     -5.590910      2.621877
  H      -1.917748     -6.190655      1.040948
  C      -5.396935      0.663814      1.536009
  C      -4.006979      0.064293      1.689801
  N      -4.056845     -1.200921      2.416509
  C      -2.769916     -1.903141      2.473611
  C      -1.918305     -1.345330      3.627520
  C      -0.438706     -1.635822      3.539839
  F      -0.157496     -3.023015      3.700164
  C      -8.487726     -0.957657      3.385609
  C      -8.563361     -2.477205      3.421403
  N      -7.221699     -3.059373      3.372284
  C      -7.203957     -4.519373      3.336968
  C      -7.893168     -5.230397      4.534913
  C      -7.323674     -4.838182      5.879628
  F      -7.818837     -5.709722      6.880604
  C       0.641084     -5.059257      7.992127
  C      -0.027833     -5.258605      6.632236
  N      -1.179648     -4.367934      6.433925
  C      -2.548877     -4.870531      6.486501
  C      -2.754510     -5.829320      7.669580
  C      -4.200970     -6.259453      7.799929
  F      -4.352335     -7.050219      8.960994
  H      -5.350314      1.627248      1.008690
  H      -5.862473      0.823232      2.518095
  H      -6.050376     -0.006616      0.956051
  H      -3.366860      0.766265      2.251089
  H      -3.534034     -0.051153      0.687449
  H      -4.741705     -1.829173      1.986226
  H      -2.203346     -1.717139      1.529061
  H      -2.326178     -1.702927      4.583575
  H      -2.012620     -0.245547      3.636369
  H      -0.023836     -1.349985      2.559571
  H       0.116549     -1.117014      4.335334
  H      -7.989907     -0.613685      2.470362
  H      -7.914587     -0.574066      4.243882
  H      -9.494842     -0.518857      3.425408
  H      -9.122579     -2.848534      2.545077
  H      -9.142513     -2.791228      4.314494
  H      -6.675628     -2.720271      4.166936
  H      -7.794320     -4.795962      2.439915
  H      -8.975667     -5.028109      4.514680
  H      -7.768694     -6.317567      4.405181
  H      -6.225521     -4.916273      5.889446
  H      -7.610206     -3.817617      6.177394
  H       0.957534     -4.013808      8.114844
  H       1.525989     -5.707713      8.090234
  H      -0.050309     -5.298986      8.812933
  H       0.703068     -5.047898      5.834707
  H      -0.298828     -6.321853      6.518408
  H      -1.062809     -3.815360      5.584580
  H      -3.188719     -3.997964      6.679046
  H      -2.118083     -6.722665      7.584200
  H      -2.452101     -5.302065      8.586598
  H      -4.874098     -5.394054      7.902369
  H      -4.533742     -6.867868      6.945614
  N      -4.574555     -2.875485      5.053329
  N      -4.758697     -1.984491      5.754863
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569457393860
  N      -2.971885     -3.342976      2.586324
  C      -2.362859     -4.100342      1.485959
  C      -2.164338     -5.547068      1.903905
  N      -3.379075     -6.042610      2.599433
  C      -4.478637     -6.374362      1.661251
  C      -5.806363     -6.264828      2.392894
  N      -5.840425     -5.008355      3.144237
  Mo     -4.087710     -4.362471      3.877312
  N      -3.065118     -5.428868      5.209976
  C      -2.388863     -6.644068      4.757848
  C      -3.084506     -7.170728      3.516676
  H      -2.408901     -7.434095      5.529770
  H      -1.321949     -6.444778      4.544473
  H      -4.047590     -7.617030      3.798538
  H      -2.479763     -7.941770      3.005902
  H      -6.619190     -6.290330      1.644241
  H      -5.965245     -7.148247      3.043470
  H      -4.453616     -5.631795      0.852118
  H      -4.324186     -7.376615      1.222370
  H      -1.372585     -3.688433      1.225052
  H      -2.980557     -4.038106      0.565934
  H      -1.336306     -5.594226      2.624049
  H      -1.916040     -6.192237      1.041997
  C      -5.397222      0.659723      1.535973
  C      -4.005456      0.063823      1.684146
  N      -4.051039     -1.202078      2.409839
  C      -2.762935     -1.901389      2.468238
  C      -1.911500     -1.338858      3.619522
  C      -0.433038     -1.634633      3.533606
  F      -0.155773     -3.021035      3.708620
  C      -8.496639     -0.957042      3.388040
  C      -8.569636     -2.476491      3.430118
  N      -7.227001     -3.056377      3.375692
  C      -7.203765     -4.515872      3.338425
  C      -7.886728     -5.232630      4.536832
  C      -7.312296     -4.847780      5.881420
  F      -7.800727     -5.728230      6.878264
  C       0.642056     -5.057765      7.995029
  C      -0.033422     -5.258651      6.637837
  N      -1.186070     -4.367558      6.443425
  C      -2.554445     -4.872531      6.491145
  C      -2.761584     -5.833428      7.671371
  C      -4.207562     -6.265570      7.798327
  F      -4.359912     -7.060005      8.956650
  H      -5.356201      1.623097      1.008731
  H      -5.859885      0.818046      2.520076
  H      -6.051605     -0.012793      0.959798
  H      -3.365529      0.766572      2.244074
  H      -3.535529     -0.049337      0.680231
  H      -4.733816     -1.831703      1.978066
  H      -2.196834     -1.717424      1.522923
  H      -2.320441     -1.689700      4.577855
  H      -2.003187     -0.239001      3.621549
  H      -0.018931     -1.359973      2.549169
  H       0.124381     -1.109347      4.323207
  H      -8.008379     -0.614919      2.466573
  H      -7.916448     -0.569935      4.239231
  H      -9.503696     -0.519909      3.438111
  H      -9.132404     -2.852207      2.557879
  H      -9.143813     -2.789158      4.327506
  H      -6.677882     -2.714131      4.167319
  H      -7.795321     -4.794133      2.442252
  H      -8.969162     -5.029896      4.522219
  H      -7.763355     -6.319387      4.402084
  H      -6.214290     -4.923811      5.886810
  H      -7.599618     -3.829922      6.187868
  H       0.960460     -4.012471      8.114900
  H       1.528571     -5.704859      8.089777
  H      -0.044710     -5.296882      8.819368
  H       0.693826     -5.051121      5.836397
  H      -0.307423     -6.321396      6.526455
  H      -1.069382     -3.811830      5.595922
  H      -3.195882     -4.001312      6.684234
  H      -2.125482     -6.726725      7.587115
  H      -2.460788     -5.307872      8.590015
  H      -4.882442     -5.401996      7.903208
  H      -4.538410     -6.871766      6.941737
  N      -4.573106     -2.868173      5.047890
  N      -4.758804     -1.976803      5.748662
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569472696525
  N      -2.965961     -3.343024      2.584663
  C      -2.356949     -4.101744      1.485452
  C      -2.162055     -5.548915      1.903135
  N      -3.378331     -6.041847      2.598053
  C      -4.477817     -6.371638      1.658547
  C      -5.806152     -6.260350      2.388683
  N      -5.839259     -5.003745      3.140291
  Mo     -4.085710     -4.360607      3.874579
  N      -3.067477     -5.429341      5.210278
  C      -2.390671     -6.644108      4.757348
  C      -3.086577     -7.170315      3.516169
  H      -2.410022     -7.434717      5.528830
  H      -1.323927     -6.444429      4.543679
  H      -4.051078     -7.613803      3.798008
  H      -2.483445     -7.943274      3.006475
  H      -6.618558     -6.284647      1.639092
  H      -5.967061     -7.143596      3.039446
  H      -4.450565     -5.628342      0.849930
  H      -4.324704     -7.373919      1.219353
  H      -1.365573     -3.692257      1.226263
  H      -2.972797     -4.038126      0.564683
  H      -1.334573     -5.598480      2.623546
  H      -1.915081     -6.194376      1.041100
  C      -5.397860      0.658596      1.539666
  C      -4.005126      0.063465      1.682190
  N      -4.047266     -1.203096      2.407051
  C      -2.758330     -1.901496      2.464293
  C      -1.905726     -1.337232      3.614209
  C      -0.428101     -1.637744      3.529407
  F      -0.154611     -3.023654      3.712065
  C      -8.502270     -0.958630      3.393519
  C      -8.571254     -2.478428      3.438286
  N      -7.228203     -3.055330      3.379658
  C      -7.203023     -4.513626      3.338379
  C      -7.883438     -5.234018      4.535883
  C      -7.308744     -4.851419      5.881261
  F      -7.795058     -5.735287      6.876586
  C       0.640063     -5.051371      7.996964
  C      -0.036877     -5.256939      6.641299
  N      -1.190193     -4.367393      6.445931
  C      -2.558232     -4.874099      6.492526
  C      -2.765807     -5.835786      7.672230
  C      -4.212434     -6.266064      7.799047
  F      -4.365693     -7.065009      8.954670
  H      -5.360179      1.622228      1.012013
  H      -5.855876      0.817036      2.525760
  H      -6.054605     -0.014680      0.967092
  H      -3.363980      0.766300      2.240424
  H      -3.538770     -0.048296      0.676420
  H      -4.729487     -1.833173      1.975318
  H      -2.193291     -1.718433      1.518057
  H      -2.316033     -1.684026      4.573207
  H      -1.994349     -0.237027      3.612923
  H      -0.014224     -1.370084      2.543339
  H       0.131455     -1.109261      4.315505
  H      -8.018250     -0.617633      2.468906
  H      -7.919941     -0.568664      4.242785
  H      -9.510395     -0.522290      3.447019
  H      -9.135932     -2.856666      2.568689
  H      -9.142169     -2.791154      4.337820
  H      -6.677624     -2.714083      4.169421
  H      -7.795261     -4.790439      2.442870
  H      -8.966279     -5.032554      4.522580
  H      -7.758600     -6.320099      4.398608
  H      -6.210185     -4.925966      5.885496
  H      -7.597887     -3.834938      6.190473
  H       0.958096     -4.005269      8.112198
  H       1.527700     -5.696797      8.093470
  H      -0.045632     -5.288007      8.822781
  H       0.689676     -5.051129      5.838978
  H      -0.310576     -6.319795      6.532726
  H      -1.073710     -3.813178      5.597589
  H      -3.200784     -4.003377      6.685617
  H      -2.131055     -6.730178      7.587946
  H      -2.464507     -5.311073      8.590847
  H      -4.885564     -5.401487      7.907617
  H      -4.544797     -6.868078      6.940645
  N      -4.572228     -2.865097      5.043675
  N      -4.758147     -1.973365      5.743924
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569493377771
  N      -2.961454     -3.343136      2.583409
  C      -2.351618     -4.102413      1.485025
  C      -2.159331     -5.549983      1.902375
  N      -3.376525     -6.040601      2.597587
  C      -4.475778     -6.368677      1.656825
  C      -5.804854     -6.255530      2.384642
  N      -5.837771     -5.000107      3.138132
  Mo     -4.083239     -4.358909      3.873087
  N      -3.067715     -5.429344      5.211023
  C      -2.389947     -6.643559      4.756883
  C      -3.086544     -7.169672      3.515935
  H      -2.407992     -7.434487      5.528237
  H      -1.323428     -6.442978      4.542578
  H      -4.051954     -7.611146      3.798469
  H      -2.485139     -7.943865      3.006161
  H      -6.615032     -6.277008      1.633408
  H      -5.968795     -7.138906      3.033400
  H      -4.446195     -5.625252      0.848753
  H      -4.323777     -7.370942      1.217324
  H      -1.359368     -3.694181      1.227746
  H      -2.965591     -4.037437      0.563257
  H      -1.331642     -5.601543      2.622285
  H      -1.914185     -6.195821      1.040142
  C      -5.401373      0.655544      1.541392
  C      -4.007571      0.061020      1.677958
  N      -4.046006     -1.204586      2.404441
  C      -2.755972     -1.901515      2.460748
  C      -1.903706     -1.334775      3.609554
  C      -0.426732     -1.639242      3.528415
  F      -0.156328     -3.023916      3.722437
  C      -8.507032     -0.958017      3.396583
  C      -8.572342     -2.478304      3.442918
  N      -7.228562     -3.053126      3.382943
  C      -7.201721     -4.511522      3.338875
  C      -7.881096     -5.234231      4.535854
  C      -7.306805     -4.853280      5.881915
  F      -7.793541     -5.738366      6.876317
  C       0.640283     -5.051324      7.997936
  C      -0.038967     -5.259081      6.644215
  N      -1.191547     -4.368714      6.450198
  C      -2.559714     -4.875718      6.494608
  C      -2.768616     -5.838118      7.673528
  C      -4.216268     -6.264842      7.799729
  F      -4.371691     -7.068579      8.952111
  H      -5.367200      1.618194      1.011236
  H      -5.853616      0.816519      2.529708
  H      -6.060550     -0.019580      0.974697
  H      -3.364692      0.765000      2.232490
  H      -3.545587     -0.051592      0.670164
  H      -4.727885     -1.835908      1.974768
  H      -2.192075     -1.718949      1.513654
  H      -2.317056     -1.676854      4.569065
  H      -1.989704     -0.234609      3.603869
  H      -0.011081     -1.380718      2.540597
  H       0.132938     -1.105375      4.310560
  H      -8.026744     -0.616915      2.469862
  H      -7.922513     -0.566596      4.243547
  H      -9.515152     -0.523115      3.453715
  H      -9.137638     -2.858923      2.574532
  H      -9.141486     -2.790562      4.344316
  H      -6.677466     -2.712333      4.172677
  H      -7.794539     -4.787188      2.443528
  H      -8.963911     -5.033402      4.522844
  H      -7.755342     -6.319784      4.397014
  H      -6.208158     -4.928453      5.885291
  H      -7.595928     -3.837253      6.192375
  H       0.958680     -4.004962      8.108957
  H       1.527786     -5.696677      8.095624
  H      -0.045048     -5.284918      8.825308
  H       0.687349     -5.055140      5.840850
  H      -0.314097     -6.321576      6.538078
  H      -1.074761     -3.813622      5.602645
  H      -3.202115     -4.004881      6.687559
  H      -2.136008     -6.733913      7.588571
  H      -2.466470     -5.314172      8.591797
  H      -4.886183     -5.397944      7.911869
  H      -4.550569     -6.861670      6.938887
  N      -4.569686     -2.863379      5.041892
  N      -4.756223     -1.973452      5.743556
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569503433971
  N      -2.956606     -3.342373      2.582107
  C      -2.345308     -4.101845      1.484668
  C      -2.155311     -5.549853      1.902589
  N      -3.373652     -6.037582      2.597755
  C      -4.472632     -6.363704      1.655524
  C      -5.802989     -6.249723      2.381484
  N      -5.835765     -4.995180      3.136211
  Mo     -4.079937     -4.355538      3.871704
  N      -3.068173     -5.427705      5.211943
  C      -2.390024     -6.641845      4.757063
  C      -3.086506     -7.167400      3.516060
  H      -2.408117     -7.432767      5.528184
  H      -1.323587     -6.441219      4.543163
  H      -4.052808     -7.606538      3.798718
  H      -2.487259     -7.942870      3.005982
  H      -6.611947     -6.269462      1.628249
  H      -5.968818     -7.133776      3.029358
  H      -4.441107     -5.620209      0.847415
  H      -4.321504     -7.366072      1.215912
  H      -1.351992     -3.693825      1.229304
  H      -2.957597     -4.035704      0.561379
  H      -1.327248     -5.602945      2.622150
  H      -1.911967     -6.196685      1.040673
  C      -5.406783      0.649620      1.537132
  C      -4.011405      0.057258      1.670025
  N      -4.046058     -1.206492      2.399905
  C      -2.754433     -1.900689      2.455944
  C      -1.901878     -1.329618      3.602570
  C      -0.425378     -1.638982      3.524883
  F      -0.159204     -3.022334      3.733197
  C      -8.510894     -0.957126      3.404191
  C      -8.571515     -2.477816      3.451871
  N      -7.227331     -3.049710      3.388691
  C      -7.199526     -4.508158      3.339977
  C      -7.877717     -5.234313      4.535676
  C      -7.301950     -4.856518      5.882236
  F      -7.787089     -5.743766      6.874938
  C       0.639529     -5.056599      8.001769
  C      -0.042739     -5.261862      6.648622
  N      -1.194145     -4.369719      6.457917
  C      -2.562341     -4.876842      6.497751
  C      -2.773128     -5.841802      7.674468
  C      -4.221759     -6.265610      7.798081
  F      -4.380002     -7.075644      8.945444
  H      -5.375465      1.609784      1.002795
  H      -5.854296      0.814407      2.527017
  H      -6.067670     -0.028826      0.976244
  H      -3.367471      0.763658      2.220153
  H      -3.552859     -0.057539      0.660809
  H      -4.727050     -1.840497      1.972700
  H      -2.192189     -1.719424      1.507610
  H      -2.318187     -1.665208      4.562884
  H      -1.984684     -0.229091      3.591258
  H      -0.007838     -1.392562      2.534890
  H       0.135520     -1.097624      4.301357
  H      -8.034765     -0.615993      2.474883
  H      -7.924091     -0.563808      4.248992
  H      -9.519562     -0.523873      3.464502
  H      -9.138105     -2.860595      2.585749
  H      -9.137614     -2.789828      4.355622
  H      -6.675572     -2.711394      4.178510
  H      -7.793613     -4.781313      2.444805
  H      -8.960741     -5.033925      4.523610
  H      -7.751187     -6.319557      4.393721
  H      -6.203642     -4.932881      5.882522
  H      -7.590406     -3.841157      6.195849
  H       0.958696     -4.010407      8.111963
  H       1.526022     -5.702885      8.099947
  H      -0.045753     -5.289225      8.829419
  H       0.683348     -5.057947      5.844834
  H      -0.320264     -6.323537      6.542742
  H      -1.076138     -3.810291      5.613323
  H      -3.204327     -4.006216      6.691173
  H      -2.142117     -6.738201      7.587198
  H      -2.470792     -5.319628      8.593466
  H      -4.888204     -5.396766      7.914536
  H      -4.557386     -6.855849      6.933361
  N      -4.567219     -2.861011      5.041385
  N      -4.753694     -1.970140      5.742752
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569522391101
  N      -2.953627     -3.342227      2.581576
  C      -2.339690     -4.102104      1.485888
  C      -2.152159     -5.550307      1.904102
  N      -3.371586     -6.035633      2.598508
  C      -4.469939     -6.360464      1.655222
  C      -5.801312     -6.245560      2.379762
  N      -5.833968     -4.991668      3.135417
  Mo     -4.077485     -4.353033      3.871574
  N      -3.068370     -5.426015      5.213062
  C      -2.390906     -6.640936      4.758335
  C      -3.086743     -7.165833      3.516811
  H      -2.410492     -7.431530      5.529350
  H      -1.324184     -6.441321      4.545414
  H      -4.053493     -7.603810      3.798827
  H      -2.488470     -7.941884      3.006553
  H      -6.609208     -6.264044      1.624999
  H      -5.968578     -7.130217      3.026785
  H      -4.436835     -5.617434      0.846808
  H      -4.319287     -7.363113      1.215945
  H      -1.345741     -3.694531      1.233790
  H      -2.948842     -4.034999      0.560918
  H      -1.324761     -5.604449      2.623947
  H      -1.909306     -6.198150      1.042892
  C      -5.412353      0.643545      1.533209
  C      -4.015696      0.053029      1.663057
  N      -4.047024     -1.208839      2.395956
  C      -2.753896     -1.900216      2.452942
  C      -1.902878     -1.325897      3.598767
  C      -0.426398     -1.637115      3.525750
  F      -0.161946     -3.019098      3.743098
  C      -8.511860     -0.954634      3.408973
  C      -8.570316     -2.475304      3.456703
  N      -7.225620     -3.045906      3.391621
  C      -7.197447     -4.504933      3.340209
  C      -7.875808     -5.232857      4.534953
  C      -7.297608     -4.859147      5.881442
  F      -7.782147     -5.748097      6.872808
  C       0.641862     -5.060472      8.000365
  C      -0.045406     -5.264462      6.649748
  N      -1.195869     -4.370251      6.464365
  C      -2.564345     -4.876986      6.500623
  C      -2.776925     -5.844271      7.675578
  C      -4.226021     -6.267088      7.796561
  F      -4.385906     -7.081384      8.940168
  H      -5.383657      1.601553      0.995397
  H      -5.856177      0.811317      2.524263
  H      -6.074226     -0.037483      0.977149
  H      -3.370805      0.761291      2.209396
  H      -3.560227     -0.063866      0.653014
  H      -4.727139     -1.845218      1.971005
  H      -2.192106     -1.719367      1.504335
  H      -2.321766     -1.657597      4.559369
  H      -1.984562     -0.225364      3.583357
  H      -0.006283     -1.397139      2.535442
  H       0.133531     -1.091467      4.299838
  H      -8.039207     -0.612361      2.478490
  H      -7.922589     -0.560910      4.251544
  H      -9.520856     -0.523262      3.472319
  H      -9.138073     -2.859217      2.591803
  H      -9.134216     -2.787305      4.361658
  H      -6.673567     -2.709487      4.182566
  H      -7.792306     -4.776307      2.444651
  H      -8.958335     -5.031270      4.524310
  H      -7.750726     -6.317810      4.390291
  H      -6.199481     -4.937167      5.878661
  H      -7.583970     -3.844261      6.198222
  H       0.962949     -4.014371      8.109694
  H       1.526811     -5.709237      8.095956
  H      -0.041703     -5.291156      8.829828
  H       0.678223     -5.061633      5.843704
  H      -0.325264     -6.325548      6.544804
  H      -1.077227     -3.805972      5.623227
  H      -3.205912     -4.006146      6.694391
  H      -2.146192     -6.740607      7.586164
  H      -2.474785     -5.323772      8.595792
  H      -4.891186     -5.397649      7.915964
  H      -4.561643     -6.853206      6.928576
  N      -4.563726     -2.859108      5.041930
  N      -4.750922     -1.970144      5.744973
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569536756753
  N      -2.950998     -3.342042      2.579796
  C      -2.334470     -4.102285      1.485716
  C      -2.148636     -5.550449      1.905522
  N      -3.369162     -6.033797      2.599384
  C      -4.467099     -6.357702      1.655396
  C      -5.799274     -6.241365      2.378466
  N      -5.831551     -4.988259      3.135086
  Mo     -4.074323     -4.350367      3.871298
  N      -3.067667     -5.423343      5.214008
  C      -2.390847     -6.639028      4.760529
  C      -3.086163     -7.163880      3.518501
  H      -2.412015     -7.429130      5.532128
  H      -1.323691     -6.440149      4.548512
  H      -4.053312     -7.601792      3.799869
  H      -2.487881     -7.940180      3.008588
  H      -6.605829     -6.258446      1.622230
  H      -5.968411     -7.126490      3.024243
  H      -4.432359     -5.615485      0.846330
  H      -4.317045     -7.360747      1.216758
  H      -1.339799     -3.694501      1.235889
  H      -2.941550     -4.035068      0.559098
  H      -1.321558     -5.604551      2.625965
  H      -1.905811     -6.199751      1.045428
  C      -5.418705      0.638226      1.530964
  C      -4.021081      0.048939      1.656158
  N      -4.048559     -1.211301      2.392069
  C      -2.753893     -1.899547      2.448708
  C      -1.903049     -1.321962      3.593012
  C      -0.426852     -1.635042      3.523482
  F      -0.164049     -3.015590      3.750202
  C      -8.511820     -0.952619      3.415352
  C      -8.568581     -2.472954      3.462086
  N      -7.223070     -3.042540      3.395468
  C      -7.194704     -4.501910      3.340433
  C      -7.873309     -5.232757      4.533284
  C      -7.293134     -4.862786      5.879814
  F      -7.777939     -5.752534      6.870050
  C       0.643234     -5.066685      8.000603
  C      -0.048398     -5.268047      6.651873
  N      -1.197582     -4.370442      6.472154
  C      -2.566648     -4.875883      6.503536
  C      -2.782241     -5.845495      7.676547
  C      -4.231879     -6.266842      7.794577
  F      -4.393543     -7.087002      8.933295
  H      -5.392141      1.594103      0.988902
  H      -5.857277      0.809534      2.523710
  H      -6.083630     -0.045182      0.980341
  H      -3.373851      0.758753      2.198468
  H      -3.569748     -0.069804      0.644339
  H      -4.728064     -1.850263      1.969904
  H      -2.193628     -1.718957      1.499303
  H      -2.322935     -1.649546      4.554392
  H      -1.983612     -0.221384      3.573466
  H      -0.005230     -1.401536      2.532496
  H       0.132925     -1.085055      4.294628
  H      -8.042420     -0.608076      2.484527
  H      -7.920580     -0.559069      4.256110
  H      -9.521457     -0.523807      3.481750
  H      -9.136913     -2.857383      2.597723
  H      -9.130760     -2.785814      4.367420
  H      -6.671617     -2.708906      4.188603
  H      -7.790024     -4.770766      2.444039
  H      -8.955869     -5.031176      4.523682
  H      -7.748578     -6.317549      4.385657
  H      -6.195326     -4.942958      5.874958
  H      -7.576948     -3.847901      6.198987
  H       0.966720     -4.021629      8.110272
  H       1.525971     -5.718739      8.093094
  H      -0.039187     -5.295658      8.831817
  H       0.672915     -5.067162      5.842928
  H      -0.331490     -6.328249      6.547974
  H      -1.077460     -3.800180      5.635138
  H      -3.207856     -4.004678      6.697110
  H      -2.151963     -6.742154      7.584799
  H      -2.479898     -5.327525      8.598501
  H      -4.895846     -5.397031      7.918698
  H      -4.567898     -6.847538      6.922494
  N      -4.559560     -2.856728      5.041973
  N      -4.747425     -1.967299      5.744852
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569553616931
  N      -2.948695     -3.342237      2.578226
  C      -2.329159     -4.103433      1.486601
  C      -2.145649     -5.551431      1.907841
  N      -3.367776     -6.033028      2.599833
  C      -4.464954     -6.355844      1.654900
  C      -5.797798     -6.238434      2.376885
  N      -5.829588     -4.985578      3.133952
  Mo     -4.072147     -4.348605      3.870711
  N      -3.068425     -5.421847      5.214709
  C      -2.393228     -6.638841      4.762763
  C      -3.087376     -7.162910      3.519769
  H      -2.417240     -7.428752      5.534337
  H      -1.325425     -6.441944      4.552272
  H      -4.055220     -7.600273      3.799328
  H      -2.488599     -7.939705      3.011054
  H      -6.603972     -6.254796      1.619752
  H      -5.968290     -7.124020      3.022253
  H      -4.428604     -5.613762      0.845582
  H      -4.315343     -7.359148      1.216604
  H      -1.333626     -3.696331      1.239792
  H      -2.933326     -4.036297      0.558215
  H      -1.320046     -5.605698      2.629851
  H      -1.901722     -6.201867      1.048930
  C      -5.422607      0.634960      1.532185
  C      -4.024523      0.045891      1.650990
  N      -4.048786     -1.213526      2.388196
  C      -2.753138     -1.899477      2.444750
  C      -1.902270     -1.319241      3.587494
  C      -0.426153     -1.633132      3.519829
  F      -0.163838     -3.012810      3.752739
  C      -8.510777     -0.951081      3.422345
  C      -8.566960     -2.471282      3.467127
  N      -7.221156     -3.040421      3.397878
  C      -7.192803     -4.499748      3.339387
  C      -7.871514     -5.233408      4.530525
  C      -7.290111     -4.866130      5.877113
  F      -7.774943     -5.756532      6.866479
  C       0.643106     -5.067792      8.000884
  C      -0.051567     -5.267715      6.653247
  N      -1.200734     -4.369054      6.476498
  C      -2.569490     -4.874895      6.505234
  C      -2.785971     -5.846265      7.676677
  C      -4.235667     -6.267006      7.794187
  F      -4.396703     -7.093137      8.928313
  H      -5.398908      1.589019      0.987424
  H      -5.855895      0.808704      2.526950
  H      -6.090692     -0.049534      0.987156
  H      -3.374441      0.755696      2.189519
  H      -3.578196     -0.073702      0.637378
  H      -4.728090     -1.854161      1.967638
  H      -2.193780     -1.719633      1.494716
  H      -2.322006     -1.644151      4.550039
  H      -1.982722     -0.218684      3.564714
  H      -0.003963     -1.403385      2.527994
  H       0.133391     -1.080474      4.289087
  H      -8.043119     -0.604351      2.491495
  H      -7.918852     -0.558016      4.263119
  H      -9.521223     -0.523636      3.490735
  H      -9.135920     -2.854795      2.602980
  H      -9.127807     -2.786099      4.372259
  H      -6.669805     -2.709430      4.192271
  H      -7.787953     -4.766357      2.441971
  H      -8.954061     -5.032101      4.521852
  H      -7.746934     -6.317981      4.380698
  H      -6.192469     -4.947199      5.871393
  H      -7.572328     -3.851313      6.197862
  H       0.968772     -4.023392      8.111611
  H       1.524505     -5.721960      8.090677
  H      -0.037921     -5.296209      8.833089
  H       0.667543     -5.068091      5.842213
  H      -0.336324     -6.327618      6.549827
  H      -1.080263     -3.796150      5.641290
  H      -3.211287     -4.004237      6.699133
  H      -2.156252     -6.743100      7.582290
  H      -2.482186     -5.331030      8.599958
  H      -4.899106     -5.397808      7.924467
  H      -4.573265     -6.842584      6.919060
  N      -4.556398     -2.854380      5.041224
  N      -4.745141     -1.966171      5.745134
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569566111814
  N      -2.946640     -3.342746      2.575766
  C      -2.323379     -4.105178      1.487188
  C      -2.142039     -5.552883      1.910752
  N      -3.366348     -6.032987      2.599808
  C      -4.462286     -6.353767      1.653204
  C      -5.795860     -6.235158      2.373304
  N      -5.827279     -4.983356      3.132243
  Mo     -4.069828     -4.347688      3.869426
  N      -3.069657     -5.421349      5.215173
  C      -2.396890     -6.640145      4.765056
  C      -3.089559     -7.162810      3.520662
  H      -2.424864     -7.430186      5.536246
  H      -1.328165     -6.446371      4.556706
  H      -4.058594     -7.598942      3.797627
  H      -2.490186     -7.940500      3.013851
  H      -6.600922     -6.249478      1.615129
  H      -5.968786     -7.121566      3.016883
  H      -4.423388     -5.610952      0.844743
  H      -4.313244     -7.356910      1.214282
  H      -1.326583     -3.698854      1.243549
  H      -2.924467     -4.038738      0.556625
  H      -1.318618     -5.606908      2.635332
  H      -1.895911     -6.204455      1.053315
  C      -5.425815      0.633639      1.536220
  C      -4.027794      0.043625      1.647466
  N      -4.048624     -1.215430      2.385438
  C      -2.752367     -1.899870      2.439935
  C      -1.899460     -1.317258      3.580076
  C      -0.423875     -1.633134      3.512020
  F      -0.162788     -3.012167      3.750465
  C      -8.509096     -0.950013      3.431715
  C      -8.565292     -2.470141      3.473572
  N      -7.219159     -3.039256      3.400978
  C      -7.190817     -4.498232      3.337697
  C      -7.869681     -5.235542      4.526498
  C      -7.287974     -4.871259      5.873617
  F      -7.774169     -5.762160      6.862189
  C       0.641456     -5.063994      8.002075
  C      -0.054997     -5.265144      6.655734
  N      -1.205007     -4.367316      6.480145
  C      -2.573032     -4.874534      6.506607
  C      -2.790249     -5.847215      7.676967
  C      -4.240261     -6.266133      7.795579
  F      -4.399943     -7.099937      8.924636
  H      -5.404658      1.586446      0.988651
  H      -5.852642      0.810185      2.533141
  H      -6.098634     -0.051372      0.997078
  H      -3.374040      0.752969      2.182452
  H      -3.586990     -0.076185      0.631261
  H      -4.728304     -1.857172      1.967408
  H      -2.195006     -1.721090      1.488492
  H      -2.317741     -1.638842      4.544294
  H      -1.978969     -0.216564      3.553897
  H      -0.002933     -1.407601      2.518809
  H       0.137228     -1.078058      4.278563
  H      -8.042752     -0.600752      2.501123
  H      -7.916907     -0.558531      4.272796
  H      -9.519769     -0.523380      3.502715
  H      -9.135172     -2.852093      2.609184
  H      -9.124752     -2.787691      4.378586
  H      -6.667759     -2.711429      4.196716
  H      -7.785162     -4.761890      2.438868
  H      -8.952271     -5.034869      4.518683
  H      -7.744839     -6.319514      4.374110
  H      -6.190050     -4.953006      5.868260
  H      -7.569052     -3.856477      6.195380
  H       0.969835     -4.020244      8.111833
  H       1.521681     -5.720239      8.090964
  H      -0.039173     -5.290131      8.835347
  H       0.661927     -5.067303      5.842683
  H      -0.339928     -6.324889      6.553867
  H      -1.084350     -3.792733      5.646109
  H      -3.216173     -4.004755      6.700549
  H      -2.162066     -6.745120      7.580049
  H      -2.483837     -5.335222      8.601152
  H      -4.902521     -5.397140      7.934147
  H      -4.581028     -6.835216      6.917529
  N      -4.553717     -2.852795      5.039995
  N      -4.742950     -1.964791      5.744276
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569661266964
  N      -2.953864     -3.347978      2.578850
  C      -2.324387     -4.111233      1.494685
  C      -2.143952     -5.558293      1.920900
  N      -3.370496     -6.039319      2.604726
  C      -4.461811     -6.363006      1.653797
  C      -5.798516     -6.245149      2.367579
  N      -5.833138     -4.993186      3.125393
  Mo     -4.080440     -4.353464      3.868287
  N      -3.084826     -5.421685      5.220811
  C      -2.408933     -6.640089      4.775132
  C      -3.096540     -7.166426      3.529421
  H      -2.438168     -7.428937      5.547580
  H      -1.339773     -6.445456      4.569712
  H      -4.066348     -7.602881      3.803396
  H      -2.494076     -7.944782      3.027254
  H      -6.600394     -6.260129      1.605933
  H      -5.974122     -7.131280      3.010981
  H      -4.420128     -5.621047      0.844658
  H      -4.309727     -7.366510      1.216759
  H      -1.326307     -3.705139      1.256548
  H      -2.919966     -4.045906      0.560658
  H      -1.324282     -5.610497      2.649760
  H      -1.892554     -6.210600      1.065479
  C      -5.404475      0.653169      1.560972
  C      -4.011819      0.049602      1.665381
  N      -4.041917     -1.212000      2.398539
  C      -2.750946     -1.906034      2.448423
  C      -1.891207     -1.334873      3.588715
  C      -0.419132     -1.666446      3.517798
  F      -0.172222     -3.048252      3.755476
  C      -8.493313     -0.948224      3.436477
  C      -8.560058     -2.468403      3.466662
  N      -7.217358     -3.045959      3.394185
  C      -7.196797     -4.504868      3.323422
  C      -7.887821     -5.243362      4.504866
  C      -7.309213     -4.894027      5.857368
  F      -7.819600     -5.778408      6.839385
  C       0.652258     -5.020226      7.962697
  C      -0.060885     -5.227202      6.626121
  N      -1.223824     -4.342636      6.467482
  C      -2.585263     -4.866019      6.507084
  C      -2.780487     -5.838302      7.681527
  C      -4.225095     -6.269583      7.819913
  F      -4.359866     -7.109796      8.947927
  H      -5.376568      1.607026      1.015786
  H      -5.826216      0.830987      2.559905
  H      -6.085539     -0.023829      1.022748
  H      -3.349763      0.750399      2.200901
  H      -3.575349     -0.070181      0.647419
  H      -4.727178     -1.846754      1.978950
  H      -2.193525     -1.727688      1.496789
  H      -2.311557     -1.654448      4.552851
  H      -1.959206     -0.233470      3.564741
  H       0.002268     -1.445109      2.523630
  H       0.149284     -1.117712      4.283372
  H      -8.021690     -0.595183      2.509925
  H      -7.901271     -0.566923      4.282565
  H      -9.501249     -0.515049      3.507671
  H      -9.129845     -2.840011      2.597668
  H      -9.124255     -2.789048      4.367714
  H      -6.666780     -2.726194      4.193698
  H      -7.786156     -4.761345      2.419361
  H      -8.968115     -5.030804      4.493532
  H      -7.774312     -6.327695      4.346325
  H      -6.213191     -4.996967      5.860586
  H      -7.573777     -3.875211      6.180396
  H       0.973529     -3.973978      8.069041
  H       1.539282     -5.668768      8.038826
  H      -0.014844     -5.252895      8.804805
  H       0.642318     -5.020993      5.803151
  H      -0.335643     -6.290092      6.526900
  H      -1.119719     -3.762576      5.634994
  H      -3.236603     -4.003138      6.704166
  H      -2.146243     -6.731062      7.577908
  H      -2.466234     -5.322996      8.601142
  H      -4.892877     -5.407104      7.972508
  H      -4.574201     -6.838020      6.944849
  N      -4.585423     -2.862725      5.035215
  N      -4.793475     -1.976499      5.736709
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569719281359
  N      -2.951888     -3.349176      2.580275
  C      -2.323650     -4.112125      1.495128
  C      -2.143125     -5.559755      1.918897
  N      -3.369552     -6.041579      2.602004
  C      -4.461448     -6.364058      1.651004
  C      -5.797715     -6.247167      2.365840
  N      -5.830648     -4.995982      3.124238
  Mo     -4.078141     -4.357549      3.867071
  N      -3.084365     -5.427518      5.219161
  C      -2.408815     -6.645462      4.771838
  C      -3.096835     -7.169824      3.525625
  H      -2.438158     -7.435511      5.543162
  H      -1.339708     -6.451314      4.566432
  H      -4.067437     -7.604785      3.799536
  H      -2.495865     -7.948881      3.022877
  H      -6.600430     -6.261019      1.604987
  H      -5.973060     -7.133540      3.008922
  H      -4.420289     -5.621031      0.842813
  H      -4.309846     -7.367041      1.212669
  H      -1.325756     -3.706614      1.256115
  H      -2.919941     -4.045876      0.561862
  H      -1.323469     -5.613328      2.647499
  H      -1.891951     -6.210436      1.062078
  C      -5.413901      0.647012      1.570007
  C      -4.020061      0.044965      1.669762
  N      -4.045464     -1.215357      2.405279
  C      -2.753230     -1.906887      2.447751
  C      -1.887316     -1.332050      3.580995
  C      -0.412595     -1.648627      3.491865
  F      -0.148085     -3.028704      3.719543
  C      -8.475259     -0.941003      3.443369
  C      -8.549923     -2.461358      3.465380
  N      -7.210049     -3.044594      3.392546
  C      -7.193483     -4.503809      3.321545
  C      -7.888474     -5.239691      4.502380
  C      -7.303541     -4.903025      5.855709
  F      -7.833850     -5.777069      6.836314
  C       0.648430     -5.009497      7.976502
  C      -0.062666     -5.229952      6.641156
  N      -1.225895     -4.347964      6.471860
  C      -2.587344     -4.871532      6.506534
  C      -2.786118     -5.841397      7.681877
  C      -4.232097     -6.268577      7.820717
  F      -4.366794     -7.110818      8.947644
  H      -5.389557      1.600318      1.024008
  H      -5.832353      0.825235      2.570361
  H      -6.095411     -0.031443      1.035131
  H      -3.356684      0.747462      2.200844
  H      -3.587813     -0.076398      0.650301
  H      -4.732261     -1.851444      1.990361
  H      -2.202484     -1.727553      1.492236
  H      -2.295921     -1.658756      4.548261
  H      -1.965054     -0.231388      3.561351
  H      -0.004994     -1.418830      2.493756
  H       0.159178     -1.097481      4.253053
  H      -8.000312     -0.586374      2.519027
  H      -7.881852     -0.567326      4.292155
  H      -9.480421     -0.501801      3.515250
  H      -9.120815     -2.825370      2.593842
  H      -9.116808     -2.782919      4.364637
  H      -6.659095     -2.727248      4.192014
  H      -7.782763     -4.758532      2.417072
  H      -8.966085     -5.013671      4.494556
  H      -7.788602     -6.324754      4.339122
  H      -6.210365     -5.030476      5.860530
  H      -7.546837     -3.879096      6.179299
  H       0.970678     -3.962495      8.071551
  H       1.534924     -5.657399      8.061761
  H      -0.020500     -5.232473      8.819624
  H       0.642496     -5.030729      5.817933
  H      -0.336724     -6.294107      6.552054
  H      -1.118068     -3.770929      5.638162
  H      -3.238881     -4.007945      6.699860
  H      -2.154548     -6.735909      7.580061
  H      -2.471142     -5.325221      8.600511
  H      -4.897110     -5.404283      7.975334
  H      -4.583810     -6.834551      6.945234
  N      -4.595802     -2.874825      5.037832
  N      -4.820308     -1.992677      5.739612
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569793161515
  N      -2.950580     -3.348099      2.584250
  C      -2.319065     -4.110032      1.500097
  C      -2.142255     -5.559028      1.920421
  N      -3.371050     -6.040335      2.599722
  C      -4.463330     -6.358210      1.647795
  C      -5.798793     -6.242669      2.364520
  N      -5.829966     -4.993751      3.126313
  Mo     -4.076200     -4.358880      3.868588
  N      -3.085003     -5.433224      5.218092
  C      -2.413515     -6.652281      4.768724
  C      -3.102952     -7.171404      3.521276
  H      -2.445314     -7.444260      5.538214
  H      -1.343803     -6.461287      4.563423
  H      -4.075415     -7.603539      3.793627
  H      -2.504220     -7.951706      3.017721
  H      -6.602574     -6.253958      1.604831
  H      -5.974047     -7.130705      3.005177
  H      -4.421723     -5.612384      0.842149
  H      -4.312995     -7.359932      1.206138
  H      -1.319579     -3.705683      1.264854
  H      -2.912539     -4.041055      0.565049
  H      -1.324187     -5.616142      2.650764
  H      -1.890157     -6.207540      1.062139
  C      -5.402890      0.650378      1.549531
  C      -4.011679      0.044624      1.660825
  N      -4.045437     -1.215053      2.397534
  C      -2.753560     -1.905392      2.452680
  C      -1.901173     -1.328778      3.595207
  C      -0.425267     -1.644477      3.525109
  F      -0.162275     -3.023304      3.761920
  C      -8.490011     -0.945299      3.440599
  C      -8.560177     -2.465898      3.460224
  N      -7.217884     -3.043959      3.389568
  C      -7.193980     -4.503239      3.324000
  C      -7.885154     -5.238087      4.507213
  C      -7.292646     -4.904295      5.858081
  F      -7.835643     -5.765066      6.843545
  C       0.664654     -5.007662      7.960365
  C      -0.058606     -5.241743      6.633831
  N      -1.219560     -4.356754      6.463420
  C      -2.582626     -4.875398      6.502311
  C      -2.781510     -5.840543      7.681093
  C      -4.229610     -6.256589      7.831241
  F      -4.359682     -7.104195      8.954951
  H      -5.371876      1.602533      1.001564
  H      -5.828393      0.831725      2.546302
  H      -6.082488     -0.027471      1.010994
  H      -3.350343      0.745919      2.196246
  H      -3.571808     -0.078834      0.644722
  H      -4.728453     -1.851410      1.976564
  H      -2.193836     -1.725514      1.502336
  H      -2.322398     -1.654635      4.557882
  H      -1.979017     -0.228138      3.573062
  H      -0.006324     -1.418103      2.530835
  H       0.137033     -1.089906      4.290925
  H      -8.014452     -0.587790      2.517677
  H      -7.899290     -0.571000      4.291092
  H      -9.496746     -0.509094      3.511246
  H      -9.128534     -2.830209      2.587149
  H      -9.127452     -2.790294      4.358130
  H      -6.670714     -2.722205      4.188888
  H      -7.783048     -4.763069      2.420826
  H      -8.961871     -5.007272      4.504929
  H      -7.790973     -6.323623      4.342763
  H      -6.201919     -5.049837      5.862802
  H      -7.518710     -3.874873      6.176742
  H       0.995606     -3.962194      8.038560
  H       1.547156     -5.660705      8.047573
  H       0.000622     -5.214183      8.811689
  H       0.640381     -5.057502      5.801747
  H      -0.339319     -6.305325      6.561752
  H      -1.111466     -3.783011      5.627534
  H      -3.230735     -4.008711      6.693778
  H      -2.157845     -6.740315      7.576615
  H      -2.455665     -5.325308      8.596405
  H      -4.886482     -5.388143      7.997198
  H      -4.594134     -6.814995      6.956168
  N      -4.599218     -2.884037      5.046224
  N      -4.839225     -2.006529      5.749412
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569850722785
  N      -2.951199     -3.348388      2.586647
  C      -2.323780     -4.108898      1.499166
  C      -2.144589     -5.557926      1.918031
  N      -3.370929     -6.040339      2.601034
  C      -4.464839     -6.360264      1.651471
  C      -5.799220     -6.244955      2.370690
  N      -5.830697     -4.994689      3.130909
  Mo     -4.076031     -4.359288      3.870995
  N      -3.084172     -5.433953      5.219919
  C      -2.409726     -6.651048      4.769831
  C      -3.099101     -7.171035      3.522561
  H      -2.439279     -7.443381      5.539078
  H      -1.340289     -6.457328      4.564649
  H      -4.070364     -7.604608      3.796315
  H      -2.500135     -7.950558      3.018153
  H      -6.604312     -6.258531      1.612542
  H      -5.972155     -7.132103      3.013079
  H      -4.425721     -5.615119      0.845139
  H      -4.314257     -7.362247      1.210397
  H      -1.325288     -3.703967      1.260425
  H      -2.920906     -4.039427      0.566414
  H      -1.324057     -5.615032      2.645628
  H      -1.894706     -6.205336      1.058334
  C      -5.400784      0.655415      1.565659
  C      -4.009925      0.048179      1.674851
  N      -4.044167     -1.213816      2.407883
  C      -2.752497     -1.905867      2.459299
  C      -1.900235     -1.336525      3.605568
  C      -0.424403     -1.651329      3.532398
  F      -0.161537     -3.032817      3.753942
  C      -8.501698     -0.950292      3.406776
  C      -8.568890     -2.470922      3.437148
  N      -7.224986     -3.045687      3.377394
  C      -7.195729     -4.505417      3.326917
  C      -7.882943     -5.232038      4.516980
  C      -7.287717     -4.888699      5.864163
  F      -7.838370     -5.734463      6.858588
  C       0.673682     -5.010753      7.947264
  C      -0.057610     -5.242293      6.624619
  N      -1.218634     -4.356152      6.463245
  C      -2.581464     -4.875528      6.503525
  C      -2.778083     -5.842148      7.681481
  C      -4.225896     -6.258165      7.834020
  F      -4.353581     -7.109346      8.955116
  H      -5.369005      1.609856      1.021742
  H      -5.826384      0.832988      2.563050
  H      -6.080495     -0.020029      1.024104
  H      -3.347814      0.747581      2.211878
  H      -3.570588     -0.073093      0.658279
  H      -4.728582     -1.847871      1.985746
  H      -2.192557     -1.723114      1.509738
  H      -2.322016     -1.670414      4.565190
  H      -1.978363     -0.235749      3.592209
  H      -0.005902     -1.414670      2.540426
  H       0.138111     -1.104708      4.303795
  H      -8.022209     -0.598858      2.483484
  H      -7.915508     -0.568881      4.257165
  H      -9.509359     -0.515118      3.469084
  H      -9.132552     -2.842473      2.564140
  H      -9.139779     -2.789301      4.334867
  H      -6.681558     -2.712853      4.174947
  H      -7.784915     -4.776194      2.427052
  H      -8.959510     -5.000610      4.516251
  H      -7.789731     -6.318667      4.359434
  H      -6.198570     -5.043757      5.870673
  H      -7.504622     -3.853860      6.171280
  H       1.006169     -3.965573      8.024280
  H       1.556157     -5.664604      8.029180
  H       0.014018     -5.217427      8.802072
  H       0.637038     -5.057718      5.788921
  H      -0.340623     -6.305141      6.553036
  H      -1.112667     -3.777041      5.630600
  H      -3.230113     -4.009508      6.695908
  H      -2.155395     -6.742340      7.574603
  H      -2.450310     -5.327654      8.596545
  H      -4.881767     -5.389913      8.004210
  H      -4.592608     -6.813512      6.957913
  N      -4.600721     -2.884868      5.047280
  N      -4.851965     -2.008719      5.748138
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569913057155
  N      -2.949149     -3.348823      2.586986
  C      -2.325929     -4.108041      1.496279
  C      -2.145579     -5.557348      1.913822
  N      -3.370538     -6.039926      2.599293
  C      -4.466133     -6.359258      1.651226
  C      -5.799577     -6.242980      2.372395
  N      -5.830430     -4.992720      3.134323
  Mo     -4.073985     -4.359120      3.871313
  N      -3.082889     -5.435944      5.219353
  C      -2.406691     -6.651545      4.767848
  C      -3.096364     -7.171038      3.520208
  H      -2.435024     -7.444857      5.536153
  H      -1.337394     -6.456007      4.563144
  H      -4.066951     -7.605370      3.794811
  H      -2.497681     -7.949968      3.014633
  H      -6.605660     -6.256666      1.615548
  H      -5.971480     -7.130295      3.014794
  H      -4.428159     -5.613573      0.845363
  H      -4.316501     -7.361043      1.209349
  H      -1.328256     -3.702802      1.254159
  H      -2.926672     -4.037973      0.565805
  H      -1.323193     -5.615399      2.639423
  H      -1.897785     -6.203562      1.052702
  C      -5.401366      0.651263      1.556501
  C      -4.009719      0.047213      1.673140
  N      -4.045137     -1.216098      2.404183
  C      -2.751821     -1.905998      2.461792
  C      -1.908209     -1.337842      3.615500
  C      -0.430931     -1.646351      3.549003
  F      -0.164689     -3.029279      3.758198
  C      -8.500751     -0.949476      3.397551
  C      -8.569188     -2.470077      3.430180
  N      -7.225314     -3.045000      3.377881
  C      -7.195646     -4.504691      3.333994
  C      -7.877593     -5.228396      4.528245
  C      -7.276621     -4.885535      5.872753
  F      -7.843561     -5.713595      6.873228
  C       0.681495     -5.011733      7.940480
  C      -0.057850     -5.247732      6.622954
  N      -1.217747     -4.359510      6.465746
  C      -2.581032     -4.877928      6.503663
  C      -2.779652     -5.845576      7.680737
  C      -4.228130     -6.259298      7.832468
  F      -4.357397     -7.115975      8.948935
  H      -5.368340      1.607629      1.016017
  H      -5.834151      0.824599      2.551537
  H      -6.075652     -0.024369      1.008161
  H      -3.352316      0.747461      2.215074
  H      -3.564171     -0.071938      0.659042
  H      -4.726148     -1.850627      1.977200
  H      -2.186805     -1.721385      1.515969
  H      -2.335039     -1.679412      4.569818
  H      -1.990822     -0.237272      3.608309
  H      -0.007562     -1.398559      2.561900
  H       0.124836     -1.105237      4.329166
  H      -8.015964     -0.600157      2.476134
  H      -7.918573     -0.567372      4.250289
  H      -9.508179     -0.513007      3.453531
  H      -9.128867     -2.842252      2.554994
  H      -9.144954     -2.786179      4.325552
  H      -6.684000     -2.706126      4.175235
  H      -7.787412     -4.780247      2.437419
  H      -8.953471     -4.993300      4.533493
  H      -7.788921     -6.315294      4.370212
  H      -6.190739     -5.060286      5.881458
  H      -7.474212     -3.844330      6.171082
  H       1.017524     -3.967082      8.009910
  H       1.562748     -5.667464      8.021650
  H       0.025318     -5.211864      8.799630
  H       0.632850     -5.069891      5.782436
  H      -0.345400     -6.309496      6.558831
  H      -1.110395     -3.775573      5.636503
  H      -3.229319     -4.011611      6.695636
  H      -2.159677     -6.747588      7.572909
  H      -2.450680     -5.332555      8.596299
  H      -4.882042     -5.390645      8.007471
  H      -4.596043     -6.809261      6.953465
  N      -4.602326     -2.884129      5.043640
  N      -4.874130     -2.010204      5.739429
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569941828891
  N      -2.947062     -3.349796      2.589984
  C      -2.327116     -4.107856      1.496791
  C      -2.147200     -5.557829      1.912726
  N      -3.371654     -6.040299      2.599084
  C      -4.468385     -6.358099      1.652137
  C      -5.800816     -6.240998      2.374617
  N      -5.830787     -4.990879      3.137394
  Mo     -4.073050     -4.359866      3.873671
  N      -3.083137     -5.440089      5.220158
  C      -2.406089     -6.654267      4.766075
  C      -3.096461     -7.172436      3.518232
  H      -2.433439     -7.449023      5.532843
  H      -1.337168     -6.457431      4.561130
  H      -4.066676     -7.607527      3.793063
  H      -2.497929     -7.950359      3.010980
  H      -6.607476     -6.254003      1.618350
  H      -5.972676     -7.128502      3.016965
  H      -4.430696     -5.611683      0.846927
  H      -4.320111     -7.359572      1.209265
  H      -1.329851     -3.702751      1.253094
  H      -2.929808     -4.036435      0.567768
  H      -1.324054     -5.617343      2.637296
  H      -1.900927     -6.203297      1.050617
  C      -5.397877      0.649750      1.552103
  C      -4.006404      0.046254      1.672694
  N      -4.043622     -1.217128      2.403486
  C      -2.750033     -1.906538      2.465702
  C      -1.909969     -1.336919      3.621453
  C      -0.431584     -1.640119      3.556130
  F      -0.161319     -3.023321      3.758015
  C      -8.505812     -0.949720      3.385552
  C      -8.571816     -2.470299      3.422748
  N      -7.226849     -3.043465      3.376485
  C      -7.196310     -4.503014      3.338311
  C      -7.875368     -5.222648      4.536267
  C      -7.272312     -4.875260      5.878370
  F      -7.851984     -5.686358      6.885382
  C       0.689082     -5.005108      7.933845
  C      -0.058331     -5.247524      6.622090
  N      -1.220859     -4.361650      6.470311
  C      -2.582398     -4.884032      6.506130
  C      -2.778081     -5.855275      7.681225
  C      -4.225261     -6.273439      7.832569
  F      -4.351443     -7.136924      8.943945
  H      -5.363371      1.606589      1.012595
  H      -5.833780      0.822177      2.545904
  H      -6.070332     -0.025552      1.001083
  H      -3.350770      0.746502      2.216832
  H      -3.557829     -0.072625      0.659957
  H      -4.722678     -1.851903      1.973921
  H      -2.182408     -1.722088      1.521679
  H      -2.337068     -1.682125      4.574098
  H      -1.996597     -0.236670      3.616456
  H      -0.007203     -1.385400      2.571309
  H       0.120940     -1.101696      4.340409
  H      -8.018366     -0.602444      2.464895
  H      -7.927330     -0.564175      4.239124
  H      -9.514072     -0.514815      3.436590
  H      -9.127988     -2.846082      2.546772
  H      -9.150283     -2.784533      4.317072
  H      -6.688155     -2.699620      4.173426
  H      -7.790100     -4.782419      2.444215
  H      -8.951090     -4.986652      4.544084
  H      -7.788010     -6.309965      4.380673
  H      -6.188726     -5.063250      5.891096
  H      -7.456932     -3.828766      6.166208
  H       1.024282     -3.959713      7.996871
  H       1.571615     -5.659456      8.012567
  H       0.037949     -5.202153      8.797482
  H       0.626723     -5.073197      5.776224
  H      -0.345740     -6.309526      6.564609
  H      -1.115217     -3.772348      5.644794
  H      -3.232993     -4.019732      6.700344
  H      -2.156474     -6.755853      7.570575
  H      -2.449277     -5.344019      8.597939
  H      -4.881421     -5.407632      8.013508
  H      -4.592187     -6.819238      6.950385
  N      -4.604986     -2.885455      5.044085
  N      -4.894916     -2.013989      5.735698
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569949494375
  N      -2.945478     -3.349983      2.592711
  C      -2.327051     -4.107415      1.498279
  C      -2.147761     -5.557890      1.913213
  N      -3.372271     -6.040719      2.599472
  C      -4.469717     -6.357064      1.653086
  C      -5.801446     -6.239576      2.376226
  N      -5.830529     -4.989771      3.139417
  Mo     -4.072221     -4.360578      3.875981
  N      -3.082121     -5.442892      5.220711
  C      -2.405270     -6.656502      4.764963
  C      -3.096572     -7.173723      3.517215
  H      -2.431983     -7.452037      5.530985
  H      -1.336650     -6.459255      4.559125
  H      -4.066542     -7.609543      3.792112
  H      -2.497842     -7.950764      3.008793
  H      -6.608334     -6.251551      1.620218
  H      -5.973778     -7.127205      3.018269
  H      -4.431903     -5.610014      0.848434
  H      -4.322591     -7.358268      1.209286
  H      -1.329889     -3.702374      1.253997
  H      -2.930612     -4.035230      0.569859
  H      -1.324548     -5.618103      2.637651
  H      -1.901979     -6.203166      1.050776
  C      -5.399962      0.644330      1.545761
  C      -4.007543      0.043987      1.670407
  N      -4.044352     -1.219196      2.401446
  C      -2.749949     -1.906483      2.468212
  C      -1.913473     -1.333677      3.624889
  C      -0.434362     -1.633850      3.562644
  F      -0.162067     -3.016522      3.764962
  C      -8.503583     -0.946759      3.380124
  C      -8.569626     -2.467193      3.421083
  N      -7.224647     -3.041238      3.378376
  C      -7.195701     -4.500722      3.340450
  C      -7.875441     -5.219709      4.538640
  C      -7.274781     -4.869843      5.881157
  F      -7.860038     -5.675018      6.889525
  C       0.694277     -5.003852      7.929879
  C      -0.057056     -5.248991      6.620990
  N      -1.220978     -4.364225      6.471931
  C      -2.581686     -4.888208      6.507309
  C      -2.776524     -5.860690      7.681621
  C      -4.223143     -6.281549      7.831388
  F      -4.349017     -7.146270      8.941923
  H      -5.365925      1.601198      1.006089
  H      -5.838908      0.816075      2.538335
  H      -6.069754     -0.032285      0.993031
  H      -3.355057      0.745690      2.216482
  H      -3.555682     -0.073935      0.658927
  H      -4.720607     -1.855599      1.969962
  H      -2.179923     -1.722354      1.525510
  H      -2.340991     -1.678377      4.577597
  H      -2.002841     -0.233724      3.618005
  H      -0.008024     -1.377824      2.578995
  H       0.115189     -1.094739      4.348588
  H      -8.014348     -0.601621      2.459598
  H      -7.927070     -0.558953      4.234022
  H      -9.512109     -0.512088      3.428228
  H      -9.124015     -2.845432      2.544952
  H      -9.149815     -2.779594      4.314990
  H      -6.687498     -2.697044      4.175883
  H      -7.790174     -4.779302      2.446618
  H      -8.951518     -4.985051      4.545363
  H      -7.786700     -6.307070      4.384040
  H      -6.191574     -5.060632      5.898061
  H      -7.457091     -3.821746      6.164713
  H       1.028524     -3.958104      7.990558
  H       1.577717     -5.657195      8.006643
  H       0.045816     -5.200255      8.795700
  H       0.624979     -5.076325      5.772291
  H      -0.344248     -6.311169      6.566253
  H      -1.116521     -3.773252      5.647513
  H      -3.233356     -4.024735      6.702675
  H      -2.153328     -6.760133      7.570706
  H      -2.448879     -5.349971      8.598978
  H      -4.881427     -5.417329      8.012567
  H      -4.587893     -6.827314      6.948297
  N      -4.604663     -2.885948      5.045806
  N      -4.901455     -2.015458      5.735989
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569951778387
  N      -2.944589     -3.349376      2.591347
  C      -2.328046     -4.107143      1.496161
  C      -2.148983     -5.557614      1.911227
  N      -3.373041     -6.040450      2.598401
  C      -4.471122     -6.356962      1.652988
  C      -5.802018     -6.239329      2.377126
  N      -5.830689     -4.988891      3.138882
  Mo     -4.072099     -4.359493      3.875065
  N      -3.081225     -5.441866      5.219070
  C      -2.404274     -6.655352      4.763159
  C      -3.096261     -7.173239      3.515993
  H      -2.430216     -7.450584      5.529531
  H      -1.335987     -6.457768      4.556204
  H      -4.065749     -7.609859      3.791454
  H      -2.497103     -7.949720      3.007180
  H      -6.609522     -6.251917      1.621750
  H      -5.973726     -7.126348      3.020143
  H      -4.433840     -5.610297      0.847932
  H      -4.324632     -7.358380      1.209410
  H      -1.331006     -3.702474      1.250880
  H      -2.932506     -4.034804      0.568344
  H      -1.325389     -5.617539      2.635202
  H      -1.903949     -6.203617      1.049103
  C      -5.391911      0.649338      1.544234
  C      -4.000552      0.046594      1.669155
  N      -4.039799     -1.216525      2.400056
  C      -2.746803     -1.906152      2.467540
  C      -1.909065     -1.334253      3.623404
  C      -0.430429     -1.636803      3.560041
  F      -0.160536     -3.019916      3.761744
  C      -8.513749     -0.951215      3.382602
  C      -8.573987     -2.471719      3.426941
  N      -7.227234     -3.041926      3.382291
  C      -7.195894     -4.501318      3.342680
  C      -7.872573     -5.222442      4.541664
  C      -7.272195     -4.870103      5.883720
  F      -7.855297     -5.675284      6.893120
  C       0.692804     -5.000843      7.932488
  C      -0.058495     -5.247468      6.624021
  N      -1.222856     -4.363172      6.474507
  C      -2.583197     -4.887943      6.506787
  C      -2.780294     -5.860754      7.680404
  C      -4.227012     -6.283257      7.825394
  F      -4.355963     -7.146598      8.936762
  H      -5.356089      1.605866      1.004002
  H      -5.830281      0.822464      2.536795
  H      -6.063214     -0.026091      0.991997
  H      -3.347210      0.747177      2.215568
  H      -3.548465     -0.071772      0.657786
  H      -4.716656     -1.851991      1.968194
  H      -2.175867     -1.723040      1.525023
  H      -2.335558     -1.677229      4.577313
  H      -1.997143     -0.234267      3.615339
  H      -0.003796     -1.380951      2.576456
  H       0.120280     -1.099001      4.346110
  H      -8.028262     -0.606028      2.460125
  H      -7.936649     -0.559336      4.234277
  H      -9.523943     -0.520606      3.432594
  H      -9.128785     -2.854286      2.552919
  H      -9.150970     -2.784639      4.322811
  H      -6.690197     -2.697362      4.179465
  H      -7.792142     -4.779284      2.449887
  H      -8.949524     -4.991829      4.549257
  H      -7.779872     -6.309491      4.387008
  H      -6.188336     -5.057890      5.900853
  H      -7.457223     -3.822209      6.166404
  H       1.025893     -3.954742      7.992675
  H       1.576774     -5.653385      8.009502
  H       0.044354     -5.197199      8.798355
  H       0.623240     -5.075872      5.774812
  H      -0.345573     -6.309761      6.570312
  H      -1.117502     -3.771219      5.650932
  H      -3.235755     -4.024829      6.701452
  H      -2.155393     -6.759204      7.571304
  H      -2.455924     -5.349853      8.598754
  H      -4.887260     -5.419737      8.002890
  H      -4.587629     -6.830738      6.941693
  N      -4.604821     -2.883963      5.043693
  N      -4.905405     -2.013811      5.732797
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569955172160
  N      -2.945017     -3.349320      2.593239
  C      -2.328578     -4.106773      1.497736
  C      -2.149268     -5.557378      1.912113
  N      -3.373150     -6.040885      2.599255
  C      -4.471373     -6.357370      1.653984
  C      -5.802184     -6.240136      2.378417
  N      -5.830608     -4.989725      3.140011
  Mo     -4.072108     -4.360440      3.876662
  N      -3.080217     -5.442908      5.219669
  C      -2.403518     -6.656323      4.763343
  C      -3.095954     -7.173970      3.516356
  H      -2.429039     -7.451551      5.529744
  H      -1.335340     -6.458738      4.555749
  H      -4.065262     -7.610868      3.791950
  H      -2.496740     -7.950149      3.007142
  H      -6.609794     -6.252589      1.623153
  H      -5.973842     -7.127193      3.021330
  H      -4.434334     -5.610615      0.849014
  H      -4.324868     -7.358704      1.210160
  H      -1.331577     -3.701998      1.252348
  H      -2.933239     -4.034180      0.570037
  H      -1.325578     -5.617321      2.636007
  H      -1.904216     -6.203119      1.049802
  C      -5.396755      0.646321      1.546529
  C      -4.004515      0.045580      1.671694
  N      -4.042150     -1.217775      2.402237
  C      -2.748450     -1.906023      2.469632
  C      -1.911369     -1.333490      3.625582
  C      -0.432536     -1.635465      3.562926
  F      -0.162072     -3.018182      3.766404
  C      -8.510042     -0.949108      3.374040
  C      -8.571590     -2.469422      3.422495
  N      -7.225326     -3.040963      3.380043
  C      -7.195361     -4.500427      3.341782
  C      -7.874278     -5.219635      4.540743
  C      -7.275657     -4.865321      5.883073
  F      -7.858000     -5.670946      6.892554
  C       0.695701     -5.003259      7.929822
  C      -0.056603     -5.249019      6.621816
  N      -1.220929     -4.364470      6.473612
  C      -2.581304     -4.889109      6.506992
  C      -2.777414     -5.861950      7.680680
  C      -4.224022     -6.284344      7.827046
  F      -4.352108     -7.146404      8.939608
  H      -5.362267      1.602910      1.006276
  H      -5.835564      0.818761      2.539023
  H      -6.066968     -0.030076      0.994143
  H      -3.352440      0.747057      2.218481
  H      -3.551919     -0.071776      0.660407
  H      -4.718232     -1.854023      1.970315
  H      -2.177472     -1.722126      1.527214
  H      -2.337701     -1.675813      4.579830
  H      -1.999941     -0.233522      3.616640
  H      -0.005644     -1.380554      2.579204
  H       0.117655     -1.096415      4.348532
  H      -8.024108     -0.606826      2.450676
  H      -7.932811     -0.555326      4.224758
  H      -9.519934     -0.517589      3.422741
  H      -9.126241     -2.854075      2.549320
  H      -9.149118     -2.779507      4.319016
  H      -6.688973     -2.696437      4.177680
  H      -7.790885     -4.778347      2.448496
  H      -8.951199     -4.988874      4.546187
  H      -7.781380     -6.306939      4.388032
  H      -6.191501     -5.051196      5.901201
  H      -7.462845     -3.817579      6.164967
  H       1.028764     -3.957185      7.990469
  H       1.579754     -5.655821      8.005690
  H       0.047898     -5.200215      8.796075
  H       0.624420     -5.077084      5.772094
  H      -0.343890     -6.311243      6.567711
  H      -1.116370     -3.772689      5.649785
  H      -3.233618     -4.025996      6.702248
  H      -2.152388     -6.760265      7.571052
  H      -2.452281     -5.351049      8.598742
  H      -4.884111     -5.420600      8.003942
  H      -4.585365     -6.832863      6.944355
  N      -4.604611     -2.885738      5.046609
  N      -4.904036     -2.016208      5.737015
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569956862076
  N      -2.945570     -3.348967      2.593473
  C      -2.329384     -4.106500      1.497881
  C      -2.149469     -5.556969      1.912216
  N      -3.373064     -6.040910      2.599622
  C      -4.471273     -6.357879      1.654452
  C      -5.802103     -6.240950      2.379100
  N      -5.830580     -4.990380      3.140426
  Mo     -4.072174     -4.360554      3.876992
  N      -3.079225     -5.442330      5.219567
  C      -2.402757     -6.655955      4.763557
  C      -3.095419     -7.173864      3.516797
  H      -2.428106     -7.450804      5.530342
  H      -1.334573     -6.458577      4.555594
  H      -4.064598     -7.610846      3.792626
  H      -2.496186     -7.950038      3.007605
  H      -6.609895     -6.253772      1.624054
  H      -5.973373     -7.127936      3.022165
  H      -4.434590     -5.611281      0.849338
  H      -4.324474     -7.359246      1.210758
  H      -1.332487     -3.701686      1.251982
  H      -2.934426     -4.034112      0.570394
  H      -1.325612     -5.616535      2.635985
  H      -1.904344     -6.202660      1.049905
  C      -5.398209      0.646291      1.548242
  C      -4.005752      0.046012      1.673478
  N      -4.042963     -1.217584      2.403610
  C      -2.749144     -1.905741      2.470230
  C      -1.911823     -1.333749      3.626282
  C      -0.432985     -1.635809      3.563297
  F      -0.162444     -3.018487      3.766980
  C      -8.509289     -0.948971      3.370366
  C      -8.570990     -2.469200      3.421428
  N      -7.224822     -3.040953      3.379618
  C      -7.195132     -4.500490      3.341344
  C      -7.875359     -5.219609      4.539694
  C      -7.277714     -4.865572      5.882531
  F      -7.858013     -5.674196      6.890878
  C       0.696682     -5.006224      7.929222
  C      -0.055556     -5.250521      6.620893
  N      -1.219000     -4.364829      6.472893
  C      -2.579911     -4.888299      6.506582
  C      -2.776724     -5.860586      7.680574
  C      -4.223743     -6.281215      7.827712
  F      -4.352571     -7.141099      8.941930
  H      -5.364089      1.602910      1.008038
  H      -5.837210      0.818489      2.540697
  H      -6.068047     -0.030400      0.995755
  H      -3.354101      0.747701      2.220519
  H      -3.552946     -0.070862      0.662230
  H      -4.719208     -1.853787      1.971846
  H      -2.178363     -1.721225      1.527801
  H      -2.337881     -1.676009      4.580667
  H      -2.000207     -0.233721      3.617457
  H      -0.006370     -1.381186      2.579381
  H       0.117421     -1.096456      4.348549
  H      -8.024009     -0.608372      2.446014
  H      -7.931349     -0.553797      4.219954
  H      -9.519084     -0.517187      3.419120
  H      -9.125924     -2.855349      2.549145
  H      -9.148188     -2.777656      4.318722
  H      -6.688908     -2.696812      4.177791
  H      -7.790005     -4.778067      2.447520
  H      -8.952236     -4.988692      4.543973
  H      -7.782342     -6.306930      4.387232
  H      -6.193191     -5.049082      5.900325
  H      -7.467372     -3.818689      6.165909
  H       1.030540     -3.960429      7.990547
  H       1.580254     -5.659463      8.004922
  H       0.048550     -5.203236      8.795228
  H       0.625791     -5.078641      5.771426
  H      -0.343815     -6.312442      6.566093
  H      -1.114121     -3.773464      5.648777
  H      -3.231423     -4.024602      6.701546
  H      -2.152546     -6.759515      7.571140
  H      -2.450912     -5.349601      8.598359
  H      -4.882728     -5.416330      8.003026
  H      -4.586003     -6.830975      6.946212
  N      -4.604429     -2.886221      5.047628
  N      -4.902321     -2.017214      5.739296
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569959980209
  N      -2.946789     -3.348334      2.593504
  C      -2.331487     -4.105954      1.497528
  C      -2.150323     -5.556170      1.911854
  N      -3.373290     -6.040985      2.599906
  C      -4.471554     -6.358983      1.655117
  C      -5.802274     -6.242553      2.380349
  N      -5.830846     -4.991575      3.141032
  Mo     -4.072532     -4.360715      3.877237
  N      -3.077440     -5.441115      5.218887
  C      -2.401480     -6.655176      4.763467
  C      -3.094631     -7.173631      3.517189
  H      -2.426552     -7.449331      5.530943
  H      -1.333303     -6.458259      4.554794
  H      -4.063516     -7.610865      3.793529
  H      -2.495331     -7.949738      3.007980
  H      -6.610575     -6.256271      1.625887
  H      -5.972596     -7.129334      3.023896
  H      -4.435704     -5.612726      0.849673
  H      -4.324218     -7.360437      1.211752
  H      -1.334877     -3.701076      1.250349
  H      -2.937512     -4.033976      0.570631
  H      -1.326114     -5.614974      2.635320
  H      -1.905064     -6.201749      1.049517
  C      -5.398532      0.648049      1.551698
  C      -4.006106      0.047687      1.677178
  N      -4.043480     -1.216465      2.406278
  C      -2.749873     -1.905293      2.471462
  C      -1.911849     -1.335046      3.627902
  C      -0.433100     -1.637519      3.563814
  F      -0.162760     -3.020434      3.766223
  C      -8.509892     -0.949844      3.363325
  C      -8.570989     -2.469897      3.420242
  N      -7.224670     -3.041390      3.379348
  C      -7.195127     -4.501035      3.340883
  C      -7.876827     -5.220158      4.538437
  C      -7.279688     -4.866996      5.881705
  F      -7.855732     -5.680914      6.888386
  C       0.698722     -5.009726      7.928261
  C      -0.053921     -5.252939      6.619949
  N      -1.215804     -4.365228      6.471922
  C      -2.577647     -4.886654      6.505524
  C      -2.776204     -5.857863      7.680090
  C      -4.224070     -6.274954      7.828302
  F      -4.354764     -7.130614      8.945618
  H      -5.364342      1.604755      1.011696
  H      -5.837926      0.819996      2.544025
  H      -6.068084     -0.028661      0.998858
  H      -3.354849      0.749202      2.224965
  H      -3.552819     -0.068378      0.666057
  H      -4.720422     -1.852024      1.974635
  H      -2.179263     -1.719668      1.529155
  H      -2.337367     -1.677788      4.582332
  H      -1.999635     -0.234899      3.620046
  H      -0.007094     -1.382404      2.579769
  H       0.117942     -1.098680      4.348974
  H      -8.026683     -0.612671      2.436621
  H      -7.930268     -0.551264      4.210149
  H      -9.519703     -0.518102      3.412626
  H      -9.126609     -2.859674      2.550088
  H      -9.147049     -2.775082      4.319373
  H      -6.689733     -2.697809      4.178554
  H      -7.789190     -4.778148      2.446347
  H      -8.953580     -4.988772      4.541593
  H      -7.783857     -6.307479      4.386074
  H      -6.194531     -5.046633      5.897938
  H      -7.473136     -3.821647      6.168067
  H       1.034270     -3.964427      7.989375
  H       1.581329     -5.664253      8.004220
  H       0.050204     -5.205574      8.794248
  H       0.627694     -5.082418      5.770433
  H      -0.344168     -6.314301      6.565411
  H      -1.110009     -3.774357      5.647524
  H      -3.227711     -4.021818      6.699724
  H      -2.153773     -6.758071      7.571172
  H      -2.449243     -5.346814      8.597472
  H      -4.880919     -5.407816      8.000420
  H      -4.587875     -6.827104      6.948964
  N      -4.604962     -2.887181      5.048908
  N      -4.902227     -2.019768      5.742769
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569962871023
  N      -2.948064     -3.347755      2.593469
  C      -2.333542     -4.105532      1.497239
  C      -2.151150     -5.555461      1.911914
  N      -3.373650     -6.041019      2.600400
  C      -4.471809     -6.360066      1.655850
  C      -5.802478     -6.243920      2.381392
  N      -5.831337     -4.992526      3.141457
  Mo     -4.073159     -4.360674      3.877411
  N      -3.075983     -5.439562      5.218347
  C      -2.400693     -6.654234      4.763722
  C      -3.094195     -7.173274      3.517885
  H      -2.425841     -7.447723      5.531857
  H      -1.332449     -6.457973      4.554636
  H      -4.062869     -7.610685      3.794650
  H      -2.494818     -7.949394      3.008789
  H      -6.611175     -6.258557      1.627403
  H      -5.971973     -7.130469      3.025460
  H      -4.436628     -5.614168      0.850053
  H      -4.323893     -7.361633      1.212955
  H      -1.337263     -3.700548      1.248754
  H      -2.940493     -4.034209      0.570886
  H      -1.326783     -5.613402      2.635278
  H      -1.905506     -6.200981      1.049646
  C      -5.397107      0.650704      1.554255
  C      -4.005025      0.049684      1.680313
  N      -4.043251     -1.214871      2.408602
  C      -2.750168     -1.904902      2.472587
  C      -1.911232     -1.336338      3.629303
  C      -0.432548     -1.638799      3.563580
  F      -0.162033     -3.022067      3.763513
  C      -8.511260     -0.951010      3.358637
  C      -8.571603     -2.470929      3.420181
  N      -7.225013     -3.042013      3.380200
  C      -7.195599     -4.501716      3.340183
  C      -7.879201     -5.221949      4.535984
  C      -7.282958     -4.871288      5.880297
  F      -7.854677     -5.691974      6.884075
  C       0.701253     -5.012407      7.926820
  C      -0.052312     -5.255578      6.619008
  N      -1.212422     -4.365601      6.470563
  C      -2.575294     -4.884533      6.504431
  C      -2.775803     -5.854276      7.679861
  C      -4.224623     -6.267411      7.829210
  F      -4.357542     -7.118360      8.949879
  H      -5.362268      1.607450      1.014392
  H      -5.837060      0.822702      2.546324
  H      -6.066599     -0.025742      1.000977
  H      -3.353873      0.750751      2.228861
  H      -3.551164     -0.065949      0.669396
  H      -4.721175     -1.849511      1.977147
  H      -2.179732     -1.718543      1.530352
  H      -2.336060     -1.680173      4.583615
  H      -1.998672     -0.236120      3.622940
  H      -0.007487     -1.382266      2.579504
  H       0.119207     -1.101094      4.349008
  H      -8.029910     -0.616465      2.430028
  H      -7.930233     -0.549690      4.203172
  H      -9.521121     -0.519433      3.408548
  H      -9.127508     -2.863598      2.551558
  H      -9.146952     -2.773662      4.320580
  H      -6.691499     -2.699655      4.180969
  H      -7.788468     -4.777688      2.444486
  H      -8.955796     -4.989917      4.537949
  H      -7.786471     -6.309129      4.382547
  H      -6.197064     -5.046615      5.894908
  H      -7.480629     -3.827985      6.171081
  H       1.039038     -3.967731      7.986561
  H       1.582613     -5.668554      8.003398
  H       0.052561     -5.205907      8.793194
  H       0.629375     -5.087501      5.769064
  H      -0.344912     -6.316335      6.565868
  H      -1.105550     -3.775539      5.645707
  H      -3.223607     -4.018275      6.697754
  H      -2.155464     -6.756028      7.571702
  H      -2.447553     -5.343091      8.596752
  H      -4.879186     -5.397834      7.997784
  H      -4.589976     -6.822215      6.952195
  N      -4.605745     -2.887719      5.049814
  N      -4.902799     -2.022432      5.746387
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569966616856
  N      -2.949618     -3.347452      2.593397
  C      -2.335473     -4.105286      1.497063
  C      -2.152002     -5.554992      1.912275
  N      -3.374231     -6.041259      2.600854
  C      -4.472121     -6.361404      1.656393
  C      -5.802811     -6.245397      2.381968
  N      -5.832164     -4.993501      3.141269
  Mo     -4.074257     -4.360790      3.877286
  N      -3.075109     -5.438023      5.217792
  C      -2.400674     -6.653513      4.764158
  C      -3.094270     -7.173085      3.518619
  H      -2.426397     -7.446455      5.532843
  H      -1.332266     -6.458120      4.555129
  H      -4.062817     -7.610639      3.795629
  H      -2.494772     -7.949275      3.009761
  H      -6.611761     -6.261041      1.628293
  H      -5.971600     -7.131631      3.026663
  H      -4.437447     -5.615899      0.850199
  H      -4.323558     -7.363128      1.214128
  H      -1.339534     -3.700069      1.247557
  H      -2.943078     -4.034750      0.571078
  H      -1.327715     -5.612070      2.635779
  H      -1.905656     -6.200402      1.050113
  C      -5.394645      0.654134      1.557497
  C      -4.003158      0.051870      1.683823
  N      -4.042668     -1.213132      2.411206
  C      -2.750349     -1.904752      2.473954
  C      -1.910499     -1.338221      3.631149
  C      -0.431899     -1.640468      3.563599
  F      -0.161202     -3.024339      3.759394
  C      -8.512462     -0.952240      3.355478
  C      -8.572460     -2.472062      3.420347
  N      -7.225664     -3.043003      3.381242
  C      -7.196614     -4.502710      3.338683
  C      -7.882009     -5.224570      4.532356
  C      -7.285761     -4.877759      5.877689
  F      -7.852571     -5.705963      6.878126
  C       0.704952     -5.012975      7.924242
  C      -0.050583     -5.258601      6.618008
  N      -1.208744     -4.366226      6.468262
  C      -2.572811     -4.882008      6.502942
  C      -2.775709     -5.849377      7.679890
  C      -4.225750     -6.257570      7.830624
  F      -4.361439     -7.103282      8.954892
  H      -5.358746      1.611038      1.017994
  H      -5.835006      0.826156      2.549382
  H      -6.064474     -0.021580      1.003686
  H      -3.351607      0.752032      2.233111
  H      -3.548982     -0.063441      0.673001
  H      -4.721854     -1.846547      1.979958
  H      -2.180085     -1.717815      1.531770
  H      -2.334884     -1.684140      4.584904
  H      -1.997753     -0.237986      3.627193
  H      -0.007773     -1.381260      2.579829
  H       0.120528     -1.104991      4.350062
  H      -8.032706     -0.619611      2.425386
  H      -7.930079     -0.549096      4.198181
  H      -9.522267     -0.520615      3.406152
  H      -9.128404     -2.866650      2.552633
  H      -9.147608     -2.773007      4.321447
  H      -6.693842     -2.702470      4.183953
  H      -7.788127     -4.777150      2.441601
  H      -8.958317     -4.991288      4.533786
  H      -7.790278     -6.311553      4.376945
  H      -6.199093     -5.048757      5.889767
  H      -7.487395     -3.836807      6.174045
  H       1.045772     -3.969065      7.980075
  H       1.584637     -5.671212      8.002284
  H       0.056534     -5.201719      8.791855
  H       0.630664     -5.095144      5.766791
  H      -0.346004     -6.318717      6.568808
  H      -1.100519     -3.777392      5.642704
  H      -3.218898     -4.013851      6.695004
  H      -2.158179     -6.753212      7.572984
  H      -2.445743     -5.337815      8.595998
  H      -4.877546     -5.385142      7.995390
  H      -4.592892     -6.815097      6.956072
  N      -4.607646     -2.888762      5.050452
  N      -4.905965     -2.026793      5.750611
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569970616550
  N      -2.950776     -3.347625      2.593534
  C      -2.336174     -4.105586      1.497553
  C      -2.152287     -5.555175      1.913590
  N      -3.374710     -6.041709      2.601665
  C      -4.472071     -6.362604      1.656867
  C      -5.802976     -6.246357      2.381831
  N      -5.833028     -4.993967      3.140361
  Mo     -4.075533     -4.360853      3.877036
  N      -3.075247     -5.436706      5.217854
  C      -2.401715     -6.653143      4.765392
  C      -3.094967     -7.173126      3.519881
  H      -2.428627     -7.445745      5.534445
  H      -1.333021     -6.458689      4.557135
  H      -4.063598     -7.610621      3.796801
  H      -2.495348     -7.949544      3.011492
  H      -6.611723     -6.262743      1.627963
  H      -5.971689     -7.132212      3.027080
  H      -4.437274     -5.617474      0.850308
  H      -4.323027     -7.364538      1.215320
  H      -1.340433     -3.700079      1.247864
  H      -2.943728     -4.035901      0.571477
  H      -1.328431     -5.611613      2.637603
  H      -1.905031     -6.200603      1.051674
  C      -5.391655      0.657270      1.560387
  C      -4.000890      0.053396      1.686371
  N      -4.041717     -1.211890      2.413189
  C      -2.750182     -1.904968      2.475058
  C      -1.909636     -1.339837      3.632585
  C      -0.431001     -1.641130      3.563353
  F      -0.159584     -3.025602      3.754292
  C      -8.513172     -0.952930      3.356868
  C      -8.573476     -2.472824      3.420421
  N      -7.226600     -3.043936      3.382540
  C      -7.197980     -4.503532      3.336163
  C      -7.885717     -5.227970      4.526806
  C      -7.290343     -4.886000      5.873830
  F      -7.853798     -5.721361      6.870125
  C       0.709698     -5.011663      7.920092
  C      -0.048958     -5.261838      6.616532
  N      -1.205162     -4.367205      6.464936
  C      -2.570431     -4.879335      6.501566
  C      -2.775371     -5.843644      7.680624
  C      -4.226637     -6.246936      7.833016
  F      -4.364833     -7.088088      8.960332
  H      -5.354543      1.614458      1.021436
  H      -5.831979      0.829259      2.552294
  H      -6.062285     -0.017305      1.006126
  H      -3.348328      0.752417      2.235952
  H      -3.546978     -0.061964      0.675413
  H      -4.722070     -1.844208      1.982212
  H      -2.180197     -1.718074      1.532732
  H      -2.333755     -1.688419      4.585521
  H      -1.997409     -0.239686      3.631255
  H      -0.007702     -1.378421      2.580166
  H       0.121741     -1.108301      4.351377
  H      -8.033161     -0.619546      2.427210
  H      -7.930841     -0.550701      4.200033
  H      -9.522878     -0.521111      3.407694
  H      -9.128265     -2.866450      2.551507
  H      -9.150010     -2.774518      4.320366
  H      -6.696812     -2.705854      4.187591
  H      -7.787651     -4.775798      2.437229
  H      -8.961764     -4.993482      4.527413
  H      -7.795112     -6.314643      4.368500
  H      -6.203003     -5.053202      5.884338
  H      -7.495547     -3.847383      6.175865
  H       1.054042     -3.968624      7.969900
  H       1.587421     -5.672308      8.000015
  H       0.062180     -5.193772      8.789789
  H       0.631212     -5.104655      5.763222
  H      -0.347389     -6.321333      6.573346
  H      -1.095686     -3.779962      5.638444
  H      -3.214043     -4.009036      6.692363
  H      -2.160859     -6.749734      7.575294
  H      -2.443386     -5.331354      8.595614
  H      -4.875788     -5.371911      7.994709
  H      -4.595476     -6.806565      6.960513
  N      -4.610121     -2.889896      5.050839
  N      -4.910609     -2.032176      5.755369
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569974218967
  N      -2.951083     -3.348399      2.593656
  C      -2.335310     -4.106413      1.498296
  C      -2.151945     -5.556108      1.914906
  N      -3.374900     -6.042411      2.602161
  C      -4.471764     -6.363392      1.656801
  C      -5.802968     -6.246672      2.380848
  N      -5.833565     -4.993904      3.138749
  Mo     -4.076475     -4.361065      3.876449
  N      -3.076367     -5.436449      5.218236
  C      -2.403361     -6.653533      4.766596
  C      -3.095972     -7.173628      3.520818
  H      -2.431514     -7.446135      5.535696
  H      -1.334401     -6.459617      4.559477
  H      -4.064848     -7.610902      3.797358
  H      -2.496290     -7.950321      3.012906
  H      -6.611141     -6.263287      1.626352
  H      -5.972250     -7.132167      3.026427
  H      -4.436264     -5.618494      0.850043
  H      -4.322659     -7.365511      1.215741
  H      -1.339492     -3.700666      1.249536
  H      -2.942054     -4.037112      0.571668
  H      -1.328593     -5.612520      2.639474
  H      -1.904098     -6.201636      1.053207
  C      -5.390157      0.658516      1.562896
  C      -3.999834      0.053434      1.687506
  N      -4.041153     -1.212096      2.413946
  C      -2.749936     -1.905628      2.475497
  C      -1.909489     -1.340994      3.633397
  C      -0.430733     -1.641166      3.563802
  F      -0.158662     -3.026069      3.751011
  C      -8.512506     -0.952723      3.362089
  C      -8.573993     -2.472829      3.419305
  N      -7.227322     -3.044560      3.382671
  C      -7.199017     -4.503977      3.333489
  C      -7.887869     -5.230274      4.522246
  C      -7.292940     -4.891127      5.870257
  F      -7.856124     -5.728804      6.864557
  C       0.713674     -5.008329      7.916102
  C      -0.048004     -5.264003      6.615386
  N      -1.203113     -4.368373      6.461704
  C      -2.569153     -4.877751      6.500522
  C      -2.775271     -5.839267      7.681624
  C      -4.227374     -6.239443      7.835092
  F      -4.367052     -7.078765      8.963527
  H      -5.352406      1.616261      1.024917
  H      -5.829789      0.829885      2.555218
  H      -6.061754     -0.014789      1.008254
  H      -3.346017      0.751455      2.236860
  H      -3.546899     -0.061962      0.676096
  H      -4.721897     -1.843953      1.982934
  H      -2.180141     -1.719153      1.532981
  H      -2.333929     -1.691815      4.585437
  H      -1.998239     -0.240991      3.633943
  H      -0.007365     -1.375448      2.581462
  H       0.121602     -1.110517      4.353577
  H      -8.029869     -0.615785      2.435094
  H      -7.932028     -0.554372      4.208379
  H      -9.522059     -0.520491      3.412044
  H      -9.126693     -2.862417      2.547196
  H      -9.153251     -2.777866      4.316367
  H      -6.698838     -2.708092      4.189163
  H      -7.787531     -4.774808      2.433392
  H      -8.963806     -4.995210      4.522699
  H      -7.798083     -6.316733      4.361910
  H      -6.205407     -5.057465      5.880489
  H      -7.498917     -3.853308      6.174591
  H       1.060476     -3.965859      7.959669
  H       1.589988     -5.670615      7.997914
  H       0.067298     -5.184194      8.787947
  H       0.630883     -5.112652      5.759926
  H      -0.348361     -6.323163      6.578425
  H      -1.092817     -3.782289      5.634541
  H      -3.211006     -4.005870      6.690354
  H      -2.162905     -6.747002      7.577885
  H      -2.441806     -5.325988      8.595504
  H      -4.874951     -5.363029      7.995768
  H      -4.597067     -6.799451      6.963194
  N      -4.612691     -2.891311      5.050728
  N      -4.916295     -2.037326      5.758576
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569976310634
  N      -2.950319     -3.349286      2.593634
  C      -2.333167     -4.107576      1.499123
  C      -2.150970     -5.557426      1.916125
  N      -3.374638     -6.043017      2.602550
  C      -4.471053     -6.363458      1.656455
  C      -5.802648     -6.246103      2.379414
  N      -5.833457     -4.993204      3.137063
  Mo     -4.076633     -4.361006      3.875806
  N      -3.077690     -5.436708      5.218876
  C      -2.404880     -6.654133      4.767748
  C      -3.096886     -7.174170      3.521630
  H      -2.433944     -7.446781      5.536842
  H      -1.335721     -6.460435      4.561583
  H      -4.066126     -7.610979      3.797691
  H      -2.497282     -7.951227      3.014182
  H      -6.610035     -6.262370      1.624038
  H      -5.973007     -7.131380      3.024962
  H      -4.434398     -5.618655      0.849664
  H      -4.322276     -7.365713      1.215573
  H      -1.336995     -3.701859      1.251898
  H      -2.938690     -4.038238      0.571703
  H      -1.328056     -5.614241      2.641164
  H      -1.902999     -6.203267      1.054691
  C      -5.390683      0.657433      1.563702
  C      -4.000330      0.052066      1.686529
  N      -4.041058     -1.213477      2.413078
  C      -2.749568     -1.906338      2.474799
  C      -1.909639     -1.340956      3.632674
  C      -0.430697     -1.640130      3.563712
  F      -0.157998     -3.025047      3.750053
  C      -8.510987     -0.951708      3.370375
  C      -8.573839     -2.472076      3.417839
  N      -7.227500     -3.044431      3.382355
  C      -7.199201     -4.503652      3.331459
  C      -7.888527     -5.231315      4.519147
  C      -7.294804     -4.892754      5.867874
  F      -7.860391     -5.729164      6.861680
  C       0.715335     -5.005754      7.913863
  C      -0.047928     -5.264736      6.614735
  N      -1.202733     -4.369162      6.459683
  C      -2.569026     -4.877170      6.500213
  C      -2.775196     -5.837137      7.682580
  C      -4.227534     -6.236609      7.836492
  F      -4.367305     -7.076550      8.964434
  H      -5.353200      1.615686      1.026554
  H      -5.829214      0.828000      2.556647
  H      -6.062999     -0.015133      1.009051
  H      -3.345575      0.749787      2.235110
  H      -3.548693     -0.063440      0.674544
  H      -4.721341     -1.845726      1.981914
  H      -2.179969     -1.720523      1.532022
  H      -2.334404     -1.692423      4.584386
  H      -1.999471     -0.241079      3.633350
  H      -0.006764     -1.373342      2.581909
  H       0.120863     -1.109953      4.354353
  H      -8.023962     -0.609275      2.447692
  H      -7.933975     -0.559067      4.221713
  H      -9.520471     -0.519150      3.418510
  H      -9.123836     -2.855752      2.541365
  H      -9.156455     -2.782287      4.310970
  H      -6.699582     -2.708714      4.189437
  H      -7.787172     -4.773580      2.430754
  H      -8.964612     -4.996822      4.519236
  H      -7.798442     -6.317615      4.357851
  H      -6.207453     -5.060190      5.879662
  H      -7.499986     -3.854529      6.171463
  H       1.062918     -3.963434      7.954026
  H       1.591137     -5.668585      7.996646
  H       0.069664     -5.178481      8.786883
  H       0.630242     -5.116372      5.758116
  H      -0.348884     -6.323849      6.581154
  H      -1.092203     -3.783454      5.632331
  H      -3.210153     -4.004648      6.689742
  H      -2.163528     -6.745476      7.579892
  H      -2.441115     -5.322942      8.595689
  H      -4.874848     -5.360138      7.997876
  H      -4.597250     -6.795766      6.964085
  N      -4.614078     -2.892167      5.050442
  N      -4.919624     -2.040559      5.760400
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569978605281
  N      -2.949387     -3.349813      2.593139
  C      -2.331486     -4.108450      1.499218
  C      -2.150207     -5.558373      1.916368
  N      -3.374300     -6.043341      2.602496
  C      -4.470510     -6.363226      1.655947
  C      -5.802387     -6.245429      2.378236
  N      -5.833046     -4.992585      3.135929
  Mo     -4.076274     -4.360782      3.875135
  N      -3.078369     -5.436975      5.219037
  C      -2.405500     -6.654438      4.768085
  C      -3.097317     -7.174465      3.521851
  H      -2.434718     -7.446987      5.537286
  H      -1.336302     -6.460718      4.562111
  H      -4.066818     -7.610825      3.797697
  H      -2.497878     -7.951825      3.014681
  H      -6.609276     -6.261215      1.622293
  H      -5.973569     -7.130664      3.023585
  H      -4.432997     -5.618463      0.849174
  H      -4.322107     -7.365543      1.215024
  H      -1.334940     -3.702976      1.253084
  H      -2.936176     -4.038823      0.571273
  H      -1.327417     -5.615588      2.641534
  H      -1.902500     -6.204549      1.055122
  C      -5.392442      0.655537      1.563658
  C      -4.001738      0.050602      1.684980
  N      -4.041354     -1.214901      2.411718
  C      -2.749350     -1.906776      2.473481
  C      -1.909760     -1.340535      3.631095
  C      -0.430785     -1.639789      3.563079
  F      -0.158251     -3.024503      3.751043
  C      -8.509497     -0.950775      3.376898
  C      -8.573255     -2.471295      3.416737
  N      -7.227195     -3.044004      3.381773
  C      -7.198717     -4.503115      3.330783
  C      -7.887480     -5.231090      4.518700
  C      -7.294315     -4.891191      5.867316
  F      -7.862137     -5.724825      6.862115
  C       0.714036     -5.004796      7.914672
  C      -0.048437     -5.263819      6.615074
  N      -1.203598     -4.369024      6.459399
  C      -2.569733     -4.877261      6.500246
  C      -2.775427     -5.837174      7.682801
  C      -4.227520     -6.237744      7.836416
  F      -4.366640     -7.079156      8.963355
  H      -5.355811      1.614083      1.026962
  H      -5.829945      0.825436      2.557170
  H      -6.065051     -0.016958      1.009281
  H      -3.346653      0.748590      2.232798
  H      -3.551138     -0.064863      0.672537
  H      -4.720935     -1.847817      1.980402
  H      -2.179930     -1.721271      1.530522
  H      -2.334707     -1.691057      4.583086
  H      -1.999805     -0.240664      3.630651
  H      -0.006174     -1.374029      2.581290
  H       0.120324     -1.108742      4.353463
  H      -8.018788     -0.604080      2.457752
  H      -7.935558     -0.562511      4.232324
  H      -9.518973     -0.518042      3.423298
  H      -9.121422     -2.850473      2.537147
  H      -9.158079     -2.785511      4.307049
  H      -6.699008     -2.708055      4.188555
  H      -7.787022     -4.772989      2.430258
  H      -8.963822     -4.997734      4.518807
  H      -7.796400     -6.317348      4.357705
  H      -6.207258     -5.060269      5.880563
  H      -7.498137     -3.852024      6.168642
  H       1.060656     -3.962179      7.955388
  H       1.590295     -5.666988      7.997575
  H       0.068082     -5.178361      8.787333
  H       0.630146     -5.114825      5.758873
  H      -0.348689     -6.323138      6.580955
  H      -1.093171     -3.783024      5.632258
  H      -3.211153     -4.005000      6.689924
  H      -2.163156     -6.745154      7.580495
  H      -2.441732     -5.322433      8.595731
  H      -4.875488     -5.361975      7.998841
  H      -4.596688     -6.795997      6.963216
  N      -4.614100     -2.892350      5.050054
  N      -4.919549     -2.041452      5.760913
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569978803942
  N      -2.948430     -3.349934      2.592401
  C      -2.330242     -4.108991      1.498939
  C      -2.149545     -5.558854      1.916301
  N      -3.373919     -6.043308      2.602366
  C      -4.469998     -6.362747      1.655504
  C      -5.802117     -6.244589      2.377350
  N      -5.832485     -4.991959      3.135375
  Mo     -4.075616     -4.360299      3.874604
  N      -3.078577     -5.436891      5.218996
  C      -2.405628     -6.654320      4.768150
  C      -3.097472     -7.174387      3.521932
  H      -2.434696     -7.446657      5.537544
  H      -1.336434     -6.460629      4.561964
  H      -4.067184     -7.610308      3.797689
  H      -2.498218     -7.952036      3.014995
  H      -6.608735     -6.259855      1.621099
  H      -5.973900     -7.129939      3.022376
  H      -4.431874     -5.618000      0.848759
  H      -4.321873     -7.365083      1.214488
  H      -1.333376     -3.703899      1.253363
  H      -2.934441     -4.039128      0.570694
  H      -1.326814     -5.616281      2.641531
  H      -1.902081     -6.205368      1.055253
  C      -5.394145      0.653769      1.562669
  C      -4.003050      0.049476      1.683091
  N      -4.041603     -1.215862      2.410190
  C      -2.749109     -1.906898      2.471882
  C      -1.909525     -1.339738      3.628976
  C      -0.430605     -1.639627      3.561666
  F      -0.158523     -3.023996      3.752550
  C      -8.508764     -0.950190      3.381578
  C      -8.572731     -2.470788      3.416743
  N      -7.226744     -3.043438      3.381730
  C      -7.197968     -4.502493      3.331037
  C      -7.885969     -5.230566      4.519447
  C      -7.293041     -4.889300      5.867772
  F      -7.862482     -5.720652      6.863615
  C       0.711255     -5.005420      7.916922
  C      -0.049401     -5.262222      6.615798
  N      -1.205100     -4.368217      6.460405
  C      -2.570889     -4.877488      6.500648
  C      -2.775897     -5.838333      7.682639
  C      -4.227531     -6.240614      7.835797
  F      -4.365669     -7.083608      8.961703
  H      -5.358436      1.612259      1.025817
  H      -5.830855      0.823565      2.556544
  H      -6.066826     -0.019159      1.008899
  H      -3.348000      0.748011      2.230240
  H      -3.553104     -0.066038      0.670377
  H      -4.720634     -1.849420      1.978927
  H      -2.179908     -1.721485      1.528771
  H      -2.334410     -1.688502      4.581626
  H      -1.999179     -0.239799      3.626834
  H      -0.005641     -1.376049      2.579443
  H       0.120470     -1.106945      4.350983
  H      -8.015765     -0.600819      2.464664
  H      -7.936946     -0.564473      4.239573
  H      -9.518323     -0.517542      3.426798
  H      -9.119983     -2.847355      2.535465
  H      -9.158522     -2.787538      4.305537
  H      -6.698110     -2.707060      4.188056
  H      -7.786862     -4.772495      2.430900
  H      -8.962536     -4.998273      4.519721
  H      -7.793807     -6.316784      4.358914
  H      -6.206266     -5.059850      5.882051
  H      -7.495622     -3.849343      6.167184
  H       1.056328     -3.962396      7.960518
  H       1.588339     -5.666589      7.999204
  H       0.064589     -5.182002      8.788454
  H       0.630066     -5.110597      5.760782
  H      -0.348529     -6.321790      6.578835
  H      -1.094975     -3.781578      5.633681
  H      -3.213064     -4.005926      6.690740
  H      -2.162520     -6.745532      7.580035
  H      -2.442916     -5.323563      8.595809
  H      -4.876383     -5.365727      7.999319
  H      -4.596218     -6.798142      6.961933
  N      -4.613080     -2.891720      5.049586
  N      -4.917135     -2.040572      5.760711
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661767-jbAW/orca E -5707.569979065212
  N      -2.948139     -3.349823      2.591904
  C      -2.330114     -4.109052      1.498524
  C      -2.149464     -5.558839      1.916010
  N      -3.373852     -6.043181      2.602200
  C      -4.469934     -6.362558      1.655331
  C      -5.802114     -6.244280      2.377137
  N      -5.832286     -4.991794      3.135382
  Mo     -4.075305     -4.360037      3.874368
  N      -3.078457     -5.436700      5.218771
  C      -2.405465     -6.654077      4.767919
  C      -3.097464     -7.174221      3.521813
  H      -2.434266     -7.446270      5.537437
  H      -1.336315     -6.460414      4.561391
  H      -4.067227     -7.609973      3.797649
  H      -2.498313     -7.951986      3.014932
  H      -6.608756     -6.259345      1.620914
  H      -5.974002     -7.129735      3.022013
  H      -4.431729     -5.617842      0.848563
  H      -4.321861     -7.364898      1.214302
  H      -1.333159     -3.704182      1.252844
  H      -2.934323     -4.039123      0.570289
  H      -1.326718     -5.616241      2.641221
  H      -1.902073     -6.205469      1.055035
  C      -5.394671      0.653307      1.562114
  C      -4.003423      0.049310      1.682443
  N      -4.041647     -1.215957      2.409674
  C      -2.749018     -1.906842      2.471165
  C      -1.909197     -1.339449      3.627953
  C      -0.430388     -1.640070      3.560778
  F      -0.158828     -3.024281      3.753353
  C      -8.508802     -0.950149      3.382358
  C      -8.572599     -2.470757      3.417038
  N      -7.226549     -3.043237      3.381868
  C      -7.197638     -4.502301      3.331582
  C      -7.885038     -5.230177      4.520492
  C      -7.291711     -4.888266      5.868450
  F      -7.861434     -5.718712      6.864968
  C       0.709363     -5.005933      7.918642
  C      -0.049950     -5.260997      6.616381
  N      -1.206057     -4.367442      6.461375
  C      -2.571589     -4.877646      6.500889
  C      -2.776204     -5.839310      7.682308
  C      -4.227522     -6.242719      7.835094
  F      -4.365147     -7.086238      8.960682
  H      -5.359310      1.611638      1.024972
  H      -5.831182      0.823290      2.556042
  H      -6.067297     -0.019973      1.008693
  H      -3.348541      0.748126      2.229441
  H      -3.553543     -0.066212      0.669708
  H      -4.720615     -1.849661      1.978515
  H      -2.179948     -1.721296      1.528003
  H      -2.334010     -1.687147      4.581007
  H      -1.998224     -0.239440      3.624948
  H      -0.005422     -1.377906      2.578178
  H       0.120960     -1.106514      4.349315
  H      -8.015368     -0.600472      2.465801
  H      -7.937509     -0.564609      4.240775
  H      -9.518424     -0.517613      3.427180
  H      -9.119853     -2.847136      2.535686
  H      -9.158302     -2.787798      4.305783
  H      -6.697716     -2.706521      4.187949
  H      -7.786993     -4.772544      2.431798
  H      -8.961663     -4.998196      4.521125
  H      -7.792494     -6.316402      4.360276
  H      -6.205056     -5.059494      5.882727
  H      -7.493632     -3.848000      6.167192
  H       1.053346     -3.962636      7.964429
  H       1.587068     -5.666336      8.000431
  H       0.062200     -5.184809      8.789332
  H       0.630144     -5.107347      5.762251
  H      -0.348272     -6.320724      6.577268
  H      -1.096161     -3.780459      5.634857
  H      -3.214341     -4.006599      6.691243
  H      -2.162024     -6.745918      7.579341
  H      -2.443820     -5.324699      8.595793
  H      -4.876953     -5.368313      7.998875
  H      -4.595899     -6.800235      6.961078
  N      -4.612315     -2.891208      5.049323
  N      -4.915354     -2.039821      5.760571
