71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.003895683971
  N      -3.251585     -4.029820      1.616689
  C      -2.834700     -4.900844      0.518348
  C      -2.547142     -6.257972      1.128703
  N      -3.617405     -6.527087      2.105550
  C      -4.832727     -6.947976      1.386103
  C      -5.991826     -6.805079      2.352027
  N      -5.794661     -5.538294      3.055739
  Mo     -4.060122     -4.591878      3.349837
  N      -2.788981     -5.715880      4.395984
  C      -2.221542     -7.004577      4.001831
  C      -3.187695     -7.612779      3.004839
  H      -2.107455     -7.657673      4.874238
  H      -1.229441     -6.872344      3.551215
  H      -4.050807     -8.011829      3.542870
  H      -2.719967     -8.422456      2.433834
  H      -6.944039     -6.800828      1.809930
  H      -6.012903     -7.643447      3.060278
  H      -5.001212     -6.292707      0.528299
  H      -4.730832     -7.979173      1.030136
  H      -1.938529     -4.502266      0.029771
  H      -3.624415     -4.975446     -0.240314
  H      -1.581180     -6.221890      1.637696
  H      -2.516989     -7.043685      0.365665
  C      -3.188765     -2.687657      1.269725
  C      -3.453826     -2.268868     -0.046732
  C      -3.430674     -0.942657     -0.414405
  C      -3.103184      0.015112      0.537247
  F      -3.099068      1.312557      0.187959
  C      -2.801872     -0.335070      1.831141
  C      -2.830580     -1.679968      2.218780
  C      -2.451739     -2.096358      3.546971
  O      -2.839856     -3.245234      3.958868
  C      -1.595609     -1.355781      4.414296
  F      -1.470563     -1.956781      5.629429
  S      -0.721881      0.012789      4.161017
  C      -6.949779     -5.106684      3.689641
  C      -7.874704     -6.028186      4.214695
  C      -9.010546     -5.630086      4.882103
  C      -9.273336     -4.272365      5.016860
  F     -10.369341     -3.879277      5.687299
  C      -8.427380     -3.324681      4.494008
  C      -7.266203     -3.717740      3.818034
  C      -6.394864     -2.758943      3.184959
  O      -5.194979     -3.113989      2.914630
  C      -6.797685     -1.461261      2.750129
  F      -5.749311     -0.753277      2.247899
  S      -8.277409     -0.749020      2.701270
  C      -2.211891     -5.226000      5.559274
  C      -0.855946     -5.462556      5.847937
  C      -0.247260     -4.959701      6.975602
  C      -1.003584     -4.222457      7.878077
  F      -0.408800     -3.711872      8.969361
  C      -2.341348     -3.988335      7.668650
  C      -2.968205     -4.486419      6.520737
  C      -4.384371     -4.325528      6.294913
  O      -4.827101     -4.450730      5.100095
  C      -5.350723     -4.124297      7.324079
  F      -6.599589     -3.947944      6.811800
  S      -5.205237     -4.138753      8.960898
  H      -3.748818     -2.984389     -0.795781
  H      -3.681266     -0.637721     -1.418046
  H      -2.571855      0.436126      2.546016
  H      -7.678392     -7.085842      4.162254
  H      -9.683107     -6.352061      5.317386
  H      -8.653192     -2.281351      4.632941
  H      -0.236434     -5.996790      5.147226
  H       0.805068     -5.111731      7.156022
  H      -2.891362     -3.396902      8.380359
  N      -4.667369     -6.304783      4.460741
  H      -4.051332     -6.913864      5.010463
  H      -5.626025     -6.662155      4.537810
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.064257503923
  N      -3.255413     -4.048438      1.624742
  C      -2.841366     -4.915281      0.521614
  C      -2.548565     -6.270882      1.121247
  N      -3.614951     -6.545928      2.101789
  C      -4.842420     -6.950649      1.375072
  C      -6.030327     -6.810691      2.311048
  N      -5.856902     -5.545521      3.036688
  Mo     -4.068183     -4.616991      3.374040
  N      -2.740272     -5.728053      4.420452
  C      -2.179505     -7.018013      3.987832
  C      -3.160344     -7.638420      2.991029
  H      -2.038255     -7.680917      4.852684
  H      -1.197775     -6.872724      3.512935
  H      -4.009981     -8.057570      3.530314
  H      -2.687713     -8.436877      2.401892
  H      -6.967315     -6.796688      1.740391
  H      -6.074029     -7.662047      3.006529
  H      -4.996479     -6.279842      0.524752
  H      -4.737462     -7.979743      1.005740
  H      -1.945320     -4.513793      0.031696
  H      -3.634583     -4.986560     -0.237509
  H      -1.580096     -6.239106      1.629308
  H      -2.520562     -7.053933      0.351494
  C      -3.187233     -2.698476      1.284093
  C      -3.454048     -2.277721     -0.033867
  C      -3.425854     -0.946659     -0.402197
  C      -3.092130      0.007748      0.553282
  F      -3.083619      1.310105      0.204994
  C      -2.788895     -0.345677      1.849617
  C      -2.820607     -1.693176      2.240306
  C      -2.438024     -2.108645      3.577626
  O      -2.832386     -3.268198      4.001103
  C      -1.575880     -1.367976      4.446783
  F      -1.456067     -1.974866      5.664495
  S      -0.691190     -0.001687      4.196957
  C      -7.026267     -5.109389      3.645831
  C      -7.973100     -6.039912      4.129904
  C      -9.125436     -5.647466      4.779865
  C      -9.382267     -4.287103      4.939557
  F     -10.495965     -3.902431      5.595216
  C      -8.517631     -3.331586      4.458833
  C      -7.339366     -3.717173      3.798744
  C      -6.444633     -2.759908      3.204199
  O      -5.232078     -3.131980      2.944753
  C      -6.821107     -1.444671      2.776295
  F      -5.745750     -0.748937      2.306528
  S      -8.288067     -0.704428      2.701738
  C      -2.152571     -5.215862      5.574553
  C      -0.787771     -5.441773      5.848469
  C      -0.163855     -4.920263      6.964396
  C      -0.913733     -4.172279      7.866253
  F      -0.303640     -3.641284      8.945398
  C      -2.258133     -3.943909      7.672242
  C      -2.908682     -4.459381      6.540161
  C      -4.341829     -4.285383      6.346999
  O      -4.829605     -4.428178      5.160337
  C      -5.289484     -4.059597      7.398944
  F      -6.548376     -3.882920      6.904404
  S      -5.115362     -4.049603      9.032866
  H      -3.754000     -2.996800     -0.784968
  H      -3.678112     -0.637685     -1.409851
  H      -2.553494      0.427333      2.567456
  H      -7.780832     -7.102901      4.057705
  H      -9.816231     -6.377964      5.184422
  H      -8.741318     -2.285852      4.616300
  H      -0.174182     -5.986040      5.142252
  H       0.896699     -5.065948      7.133862
  H      -2.799161     -3.339838      8.386524
  N      -4.704720     -6.353278      4.535224
  H      -4.097483     -6.957336      5.094950
  H      -5.666157     -6.699793      4.624574
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.104625597600
  N      -3.253876     -4.063391      1.627884
  C      -2.841086     -4.926935      0.522657
  C      -2.545830     -6.280030      1.115728
  N      -3.610504     -6.560940      2.099647
  C      -4.845450     -6.953348      1.367319
  C      -6.057765     -6.817633      2.273585
  N      -5.919160     -5.554664      3.014553
  Mo     -4.075218     -4.643518      3.393119
  N      -2.692981     -5.742278      4.447335
  C      -2.145720     -7.028798      3.981725
  C      -3.136945     -7.653926      2.985509
  H      -1.985692     -7.701083      4.838210
  H      -1.171905     -6.876488      3.487239
  H      -3.980290     -8.086142      3.524377
  H      -2.659564     -8.443063      2.383438
  H      -6.978706     -6.800203      1.674830
  H      -6.117441     -7.679329      2.958266
  H      -4.984936     -6.271212      0.522051
  H      -4.734088     -7.980926      0.989603
  H      -1.944953     -4.522566      0.032206
  H      -3.635753     -4.996321     -0.238065
  H      -1.576884     -6.251240      1.625178
  H      -2.518243     -7.062706      0.342321
  C      -3.184087     -2.706500      1.295193
  C      -3.451400     -2.286879     -0.024625
  C      -3.423389     -0.952032     -0.395213
  C      -3.090549     -0.000250      0.564372
  F      -3.082200      1.306703      0.217350
  C      -2.787852     -0.354606      1.863056
  C      -2.817936     -1.703650      2.256359
  C      -2.434384     -2.110535      3.600126
  O      -2.826399     -3.280097      4.041958
  C      -1.573157     -1.355159      4.461821
  F      -1.450206     -1.951525      5.688050
  S      -0.693353      0.014477      4.197425
  C      -7.091657     -5.113870      3.602589
  C      -8.056190     -6.052764      4.049831
  C      -9.219200     -5.666505      4.689408
  C      -9.468335     -4.304620      4.877829
  F     -10.595209     -3.929597      5.526192
  C      -8.590359     -3.341841      4.436124
  C      -7.399853     -3.718311      3.783706
  C      -6.489472     -2.759851      3.224895
  O      -5.268924     -3.144421      2.971761
  C      -6.842608     -1.427566      2.811922
  F      -5.744442     -0.741083      2.373394
  S      -8.297719     -0.664357      2.725737
  C      -2.102114     -5.217302      5.590389
  C      -0.734334     -5.447634      5.855537
  C      -0.095919     -4.917147      6.963513
  C      -0.837133     -4.152703      7.860664
  F      -0.213187     -3.609248      8.932012
  C      -2.183107     -3.915384      7.674573
  C      -2.855233     -4.438934      6.555169
  C      -4.296379     -4.234755      6.389820
  O      -4.834850     -4.393146      5.221433
  C      -5.227863     -3.972035      7.457949
  F      -6.490320     -3.783576      6.969054
  S      -5.034701     -3.934357      9.087317
  H      -3.750559     -3.011455     -0.775959
  H      -3.675681     -0.641547     -1.406461
  H      -2.552253      0.420373      2.584116
  H      -7.866850     -7.118344      3.954563
  H      -9.924365     -6.404051      5.065903
  H      -8.810989     -2.295158      4.614835
  H      -0.131720     -6.007178      5.145604
  H       0.968795     -5.067912      7.127439
  H      -2.712619     -3.294692      8.388318
  N      -4.744843     -6.402605      4.588269
  H      -4.137966     -6.999792      5.154342
  H      -5.711386     -6.735247      4.677533
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.095294527596
  N      -3.255357     -4.074573      1.634578
  C      -2.843088     -4.935369      0.528688
  C      -2.543253     -6.285961      1.116812
  N      -3.605788     -6.575181      2.103600
  C      -4.843665     -6.958151      1.365598
  C      -6.076993     -6.823436      2.240639
  N      -5.975000     -5.562317      2.989524
  Mo     -4.083227     -4.669991      3.412808
  N      -2.650833     -5.753298      4.472112
  C      -2.117677     -7.034301      3.980048
  C      -3.113285     -7.663399      2.987342
  H      -1.941102     -7.715871      4.827055
  H      -1.150778     -6.876325      3.469858
  H      -3.952325     -8.107428      3.524072
  H      -2.628596     -8.442628      2.375762
  H      -6.979739     -6.805475      1.612492
  H      -6.153060     -7.692008      2.916502
  H      -4.965721     -6.268279      0.523041
  H      -4.726554     -7.984211      0.982088
  H      -1.948623     -4.526347      0.037138
  H      -3.638243     -5.005453     -0.233209
  H      -1.574717     -6.257484      1.627956
  H      -2.514407     -7.069272      0.342231
  C      -3.187317     -2.714128      1.308776
  C      -3.455868     -2.299572     -0.013462
  C      -3.432176     -0.964247     -0.389123
  C      -3.104531     -0.012193      0.572148
  F      -3.101316      1.297119      0.224152
  C      -2.802230     -0.362685      1.872337
  C      -2.825617     -1.712026      2.270671
  C      -2.442122     -2.108679      3.617100
  O      -2.827156     -3.281563      4.077599
  C      -1.583642     -1.342103      4.474053
  F      -1.461182     -1.931180      5.705669
  S      -0.704102      0.027788      4.203695
  C      -7.147499     -5.118443      3.554076
  C      -8.130914     -6.062689      3.960047
  C      -9.302725     -5.682111      4.587526
  C      -9.541258     -4.321091      4.808311
  F     -10.679662     -3.955096      5.447945
  C      -8.648700     -3.353939      4.410175
  C      -7.447784     -3.721903      3.766498
  C      -6.521900     -2.761190      3.247466
  O      -5.299709     -3.153472      2.998746
  C      -6.852866     -1.412536      2.857117
  F      -5.735903     -0.732039      2.453270
  S      -8.296909     -0.631536      2.766640
  C      -2.058417     -5.222216      5.602092
  C      -0.690784     -5.465897      5.862647
  C      -0.038593     -4.933396      6.963592
  C      -0.768461     -4.149698      7.854014
  F      -0.131647     -3.599666      8.918730
  C      -2.111848     -3.895649      7.671692
  C      -2.803237     -4.421653      6.562998
  C      -4.243011     -4.181635      6.421095
  O      -4.834015     -4.351317      5.279926
  C      -5.151439     -3.878279      7.509256
  F      -6.417249     -3.670487      7.034051
  S      -4.930013     -3.815436      9.131143
  H      -3.751075     -3.031149     -0.762047
  H      -3.684789     -0.656330     -1.403111
  H      -2.570472      0.415605      2.593363
  H      -7.945436     -7.128156      3.838568
  H     -10.022787     -6.423791      4.932237
  H      -8.863786     -2.308279      4.612047
  H      -0.102737     -6.042481      5.151117
  H       1.026873     -5.095979      7.124450
  H      -2.627955     -3.257558      8.382701
  N      -4.784087     -6.435588      4.640418
  H      -4.173046     -7.019043      5.214536
  H      -5.754318     -6.751058      4.730227
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.142250764925
  N      -3.256197     -4.083385      1.640635
  C      -2.844023     -4.942637      0.534900
  C      -2.541056     -6.291650      1.119612
  N      -3.602441     -6.589053      2.108479
  C      -4.841112     -6.965518      1.364907
  C      -6.091606     -6.830568      2.211577
  N      -6.022576     -5.570729      2.962926
  Mo     -4.091407     -4.695566      3.428388
  N      -2.617020     -5.761524      4.491947
  C      -2.096884     -7.037959      3.980323
  C      -3.094775     -7.670660      2.992416
  H      -1.906831     -7.726953      4.819276
  H      -1.135607     -6.876611      3.457663
  H      -3.931306     -8.123423      3.526993
  H      -2.603001     -8.442156      2.375022
  H      -6.977064     -6.814214      1.557300
  H      -6.182027     -7.703318      2.881418
  H      -4.947204     -6.270961      0.523354
  H      -4.718995     -7.990531      0.977816
  H      -1.950943     -4.529759      0.042793
  H      -3.638734     -5.013663     -0.228590
  H      -1.573345     -6.262501      1.632645
  H      -2.510390     -7.076000      0.344921
  C      -3.190273     -2.720400      1.321475
  C      -3.459395     -2.307799     -0.002783
  C      -3.440198     -0.972210     -0.380574
  C      -3.117968     -0.020463      0.583384
  F      -3.120099      1.290845      0.236360
  C      -2.816638     -0.368861      1.883571
  C      -2.834165     -1.719038      2.284095
  C      -2.452653     -2.107010      3.630498
  O      -2.830701     -3.279352      4.106400
  C      -1.597339     -1.329029      4.483256
  F      -1.475016     -1.909027      5.720007
  S      -0.720461      0.041495      4.206589
  C      -7.194472     -5.124329      3.506978
  C      -8.195251     -6.071230      3.875799
  C      -9.373045     -5.695032      4.493675
  C      -9.600671     -4.336241      4.745615
  F     -10.747360     -3.977603      5.379065
  C      -8.695148     -3.367375      4.386551
  C      -7.486575     -3.728284      3.749130
  C      -6.547172     -2.765503      3.265990
  O      -5.325668     -3.161402      3.019321
  C      -6.861348     -1.402267      2.900508
  F      -5.731059     -0.724718      2.528353
  S      -8.296671     -0.608499      2.811585
  C      -2.023223     -5.226064      5.609320
  C      -0.656138     -5.485173      5.866184
  C       0.009358     -4.953059      6.959498
  C      -0.708252     -4.150234      7.843269
  F      -0.058540     -3.596160      8.901083
  C      -2.047950     -3.878117      7.664065
  C      -2.758282     -4.404695      6.565312
  C      -4.194042     -4.131547      6.441311
  O      -4.831837     -4.308872      5.327954
  C      -5.080358     -3.791097      7.548199
  F      -6.347845     -3.564784      7.086053
  S      -4.835491     -3.708587      9.163001
  H      -3.750469     -3.043864     -0.749945
  H      -3.692976     -0.665429     -1.396116
  H      -2.589184      0.411211      2.605645
  H      -8.013831     -7.135361      3.729714
  H     -10.106072     -6.438694      4.809766
  H      -8.903754     -2.323694      4.610768
  H      -0.083442     -6.078202      5.153733
  H       1.074452     -5.129009      7.117375
  H      -2.549330     -3.223481      8.371855
  N      -4.824616     -6.456421      4.687027
  H      -4.187933     -7.055037      5.316971
  H      -5.803808     -6.746370      4.770291
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.153820099727
  N      -3.263114     -4.081780      1.648472
  C      -2.851407     -4.941924      0.544405
  C      -2.536945     -6.287170      1.129381
  N      -3.593984     -6.595749      2.121166
  C      -4.827942     -6.977264      1.374894
  C      -6.087509     -6.835603      2.201131
  N      -6.042106     -5.569068      2.935481
  Mo     -4.095266     -4.709928      3.442648
  N      -2.591190     -5.755885      4.501524
  C      -2.076737     -7.027845      3.986450
  C      -3.073481     -7.664841      3.009417
  H      -1.878846     -7.720966      4.820197
  H      -1.116811     -6.867061      3.460648
  H      -3.909562     -8.120078      3.544914
  H      -2.574903     -8.433090      2.393807
  H      -6.958666     -6.832134      1.526887
  H      -6.189359     -7.701567      2.878341
  H      -4.920061     -6.289070      0.526541
  H      -4.703226     -8.003840      0.992883
  H      -1.964402     -4.522724      0.046643
  H      -3.647123     -5.021037     -0.217230
  H      -1.569562     -6.250331      1.642031
  H      -2.501411     -7.074519      0.358200
  C      -3.207635     -2.722770      1.322539
  C      -3.481931     -2.321716     -0.005485
  C      -3.472797     -0.990233     -0.393503
  C      -3.158193     -0.029081      0.564693
  F      -3.173022      1.279776      0.208882
  C      -2.853266     -0.365224      1.865644
  C      -2.858348     -1.713704      2.275075
  C      -2.473367     -2.090716      3.617724
  O      -2.842129     -3.256258      4.108806
  C      -1.616820     -1.298239      4.459292
  F      -1.489592     -1.860356      5.702631
  S      -0.744452      0.069845      4.164175
  C      -7.217419     -5.125104      3.463537
  C      -8.236655     -6.070441      3.790259
  C      -9.417723     -5.698049      4.401354
  C      -9.630029     -4.344849      4.693468
  F     -10.780430     -3.992092      5.323784
  C      -8.708811     -3.377607      4.376110
  C      -7.497591     -3.732563      3.739890
  C      -6.546557     -2.764991      3.288830
  O      -5.328766     -3.158336      3.038293
  C      -6.851179     -1.388949      2.956359
  F      -5.714795     -0.707794      2.614479
  S      -8.281276     -0.587653      2.879885
  C      -1.997887     -5.231298      5.618761
  C      -0.637576     -5.523796      5.884790
  C       0.033004     -5.015626      6.984651
  C      -0.672429     -4.199819      7.866555
  F      -0.016995     -3.663979      8.930452
  C      -2.002784     -3.896602      7.680037
  C      -2.721641     -4.402641      6.576043
  C      -4.146762     -4.095877      6.454738
  O      -4.812023     -4.269496      5.359975
  C      -5.017743     -3.732150      7.574682
  F      -6.281059     -3.475651      7.120691
  S      -4.764414     -3.654052      9.187031
  H      -3.767370     -3.066405     -0.745461
  H      -3.729291     -0.693353     -1.410588
  H      -2.631457      0.421234      2.581933
  H      -8.063717     -7.130645      3.613460
  H     -10.164231     -6.440762      4.685206
  H      -8.907767     -2.338341      4.626153
  H      -0.077945     -6.127597      5.171912
  H       1.092242     -5.217257      7.147949
  H      -2.491608     -3.233698      8.387909
  N      -4.849985     -6.452825      4.712027
  H      -4.228290     -7.021677      5.354987
  H      -5.833324     -6.722520      4.794459
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.163872227742
  N      -3.274351     -4.082069      1.658983
  C      -2.863133     -4.944501      0.556113
  C      -2.539080     -6.288126      1.140478
  N      -3.593191     -6.609781      2.133170
  C      -4.820258     -6.996176      1.380887
  C      -6.088921     -6.846563      2.185062
  N      -6.064741     -5.575101      2.904423
  Mo     -4.105386     -4.735904      3.457282
  N      -2.576815     -5.756589      4.510520
  C      -2.066949     -7.025965      3.994812
  C      -3.063011     -7.666924      3.028113
  H      -1.861591     -7.722398      4.824450
  H      -1.107455     -6.867817      3.466416
  H      -3.900258     -8.122315      3.563553
  H      -2.557675     -8.434035      2.416247
  H      -6.944390     -6.855714      1.489806
  H      -6.205251     -7.705115      2.869438
  H      -4.896761     -6.314880      0.525611
  H      -4.694044     -8.024376      1.003092
  H      -1.980159     -4.520983      0.054668
  H      -3.658013     -5.030049     -0.205948
  H      -1.572447     -6.244521      1.653976
  H      -2.497807     -7.077604      0.371871
  C      -3.221023     -2.726908      1.330992
  C      -3.493307     -2.328054     -0.000651
  C      -3.484007     -0.999358     -0.391498
  C      -3.172839     -0.033622      0.565692
  F      -3.191128      1.273807      0.204875
  C      -2.870190     -0.364337      1.866501
  C      -2.873238     -1.713392      2.279752
  C      -2.491876     -2.090037      3.619210
  O      -2.858129     -3.245060      4.114853
  C      -1.630993     -1.299195      4.465532
  F      -1.513531     -1.863270      5.708137
  S      -0.747070      0.059974      4.175016
  C      -7.243762     -5.134904      3.418001
  C      -8.282651     -6.076628      3.699251
  C      -9.465990     -5.708118      4.305390
  C      -9.662323     -4.363026      4.643471
  F     -10.815324     -4.016921      5.272718
  C      -8.724186     -3.399615      4.371338
  C      -7.510773     -3.748027      3.734994
  C      -6.547431     -2.775179      3.321579
  O      -5.333687     -3.160577      3.061978
  C      -6.847951     -1.384801      3.030648
  F      -5.709375     -0.696779      2.719453
  S      -8.274904     -0.579967      2.969999
  C      -1.980741     -5.231832      5.623624
  C      -0.622926     -5.546902      5.893324
  C       0.058931     -5.042091      6.985302
  C      -0.629397     -4.200928      7.858347
  F       0.039013     -3.663429      8.913361
  C      -1.952207     -3.875775      7.670639
  C      -2.687413     -4.383229      6.575680
  C      -4.102350     -4.051518      6.460260
  O      -4.793988     -4.229662      5.387230
  C      -4.956475     -3.652575      7.591910
  F      -6.215235     -3.371781      7.144308
  S      -4.697466     -3.560976      9.201844
  H      -3.776355     -3.075209     -0.738560
  H      -3.739582     -0.705916     -1.409711
  H      -2.651723      0.424558      2.580581
  H      -8.119435     -7.131493      3.488226
  H     -10.226712     -6.448838      4.554187
  H      -8.911791     -2.366510      4.652444
  H      -0.078075     -6.167516      5.184321
  H       1.114463     -5.261965      7.147974
  H      -2.424409     -3.194476      8.371520
  N      -4.872798     -6.455478      4.719693
  H      -4.265509     -6.992027      5.356826
  H      -5.857892     -6.708341      4.800321
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.171703878182
  N      -3.285436     -4.078251      1.666480
  C      -2.875885     -4.943586      0.565101
  C      -2.538921     -6.283908      1.149492
  N      -3.589098     -6.618137      2.143244
  C      -4.810147     -7.012444      1.387064
  C      -6.085709     -6.854273      2.174835
  N      -6.076508     -5.575269      2.876999
  Mo     -4.111335     -4.756008      3.472591
  N      -2.564966     -5.753223      4.518019
  C      -2.055377     -7.021419      4.001287
  C      -3.050147     -7.666956      3.041120
  H      -1.844429     -7.720698      4.827738
  H      -1.095284     -6.864137      3.473154
  H      -3.887160     -8.123221      3.576214
  H      -2.539663     -8.433078      2.431564
  H      -6.929298     -6.878102      1.464591
  H      -6.213379     -7.703075      2.869599
  H      -4.876025     -6.340136      0.523904
  H      -4.682655     -8.042969      1.015320
  H      -1.997973     -4.516399      0.057519
  H      -3.671661     -5.037500     -0.195524
  H      -1.572036     -6.232264      1.661969
  H      -2.491798     -7.074588      0.382413
  C      -3.239030     -2.730055      1.329653
  C      -3.512636     -2.337594     -0.005828
  C      -3.506432     -1.012089     -0.402633
  C      -3.197393     -0.037921      0.549180
  F      -3.220895      1.266905      0.178437
  C      -2.892865     -0.359986      1.850258
  C      -2.892469     -1.708337      2.269797
  C      -2.506964     -2.080749      3.605644
  O      -2.868117     -3.225614      4.111096
  C      -1.638469     -1.273981      4.439169
  F      -1.515691     -1.815952      5.689113
  S      -0.763816      0.081910      4.121272
  C      -7.259008     -5.139359      3.380434
  C      -8.314402     -6.076860      3.618946
  C      -9.499386     -5.712994      4.222933
  C      -9.682509     -4.377776      4.606498
  F     -10.836954     -4.039625      5.237590
  C      -8.730072     -3.418403      4.375671
  C      -7.515474     -3.759162      3.736311
  C      -6.542589     -2.782108      3.355368
  O      -5.331990     -3.157046      3.085415
  C      -6.838790     -1.378341      3.102239
  F      -5.696326     -0.688210      2.819057
  S      -8.260255     -0.565637      3.053231
  C      -1.969405     -5.235564      5.634510
  C      -0.617539     -5.577884      5.914300
  C       0.067237     -5.090003      7.010416
  C      -0.609221     -4.235397      7.881830
  F       0.064882     -3.711689      8.940256
  C      -1.922721     -3.885290      7.686737
  C      -2.663850     -4.378275      6.587166
  C      -4.067324     -4.018862      6.469518
  O      -4.773513     -4.192302      5.408556
  C      -4.906580     -3.590786      7.609817
  F      -6.157434     -3.274596      7.166195
  S      -4.642116     -3.498491      9.218448
  H      -3.793897     -3.089791     -0.739479
  H      -3.763923     -0.724919     -1.422323
  H      -2.674827      0.433111      2.560175
  H      -8.160503     -7.125662      3.374520
  H     -10.272129     -6.451748      4.438964
  H      -8.908154     -2.392869      4.688037
  H      -0.081645     -6.208290      5.207385
  H       1.117314     -5.331452      7.178179
  H      -2.384685     -3.194935      8.385863
  N      -4.878701     -6.444086      4.719629
  H      -4.277424     -6.951206      5.348544
  H      -5.863865     -6.685804      4.803118
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.178442620730
  N      -3.296052     -4.075473      1.674537
  C      -2.887323     -4.943675      0.574964
  C      -2.539020     -6.280472      1.160271
  N      -3.587016     -6.627405      2.153130
  C      -4.801689     -7.031162      1.392931
  C      -6.084027     -6.863762      2.166078
  N      -6.087500     -5.575630      2.849296
  Mo     -4.120808     -4.778461      3.489185
  N      -2.558316     -5.750025      4.525122
  C      -2.046704     -7.018044      4.008029
  C      -3.041041     -7.669744      3.053165
  H      -1.830097     -7.718017      4.832746
  H      -1.086741     -6.860567      3.479837
  H      -3.877187     -8.126924      3.589074
  H      -2.526911     -8.435558      2.446040
  H      -6.917256     -6.903667      1.443902
  H      -6.221404     -7.701259      2.873037
  H      -4.858751     -6.369508      0.521103
  H      -4.672613     -8.064544      1.029456
  H      -2.013066     -4.514417      0.062367
  H      -3.682898     -5.045453     -0.185254
  H      -1.572854     -6.220964      1.673344
  H      -2.484202     -7.071335      0.393746
  C      -3.254066     -2.733031      1.330824
  C      -3.527294     -2.344644     -0.007911
  C      -3.523317     -1.021499     -0.408526
  C      -3.217846     -0.040650      0.539112
  F      -3.248180      1.262190      0.160389
  C      -2.911670     -0.355970      1.840450
  C      -2.905985     -1.703931      2.264684
  C      -2.515694     -2.078479      3.598304
  O      -2.877145     -3.213121      4.108287
  C      -1.633158     -1.274610      4.430777
  F      -1.515409     -1.819219      5.678550
  S      -0.739187      0.064337      4.107226
  C      -7.273109     -5.144371      3.345324
  C      -8.344097     -6.075550      3.542414
  C      -9.530377     -5.715371      4.145372
  C      -9.700857     -4.391638      4.573409
  F     -10.856314     -4.060999      5.206974
  C      -8.734759     -3.437883      4.381843
  C      -7.519621     -3.771937      3.739137
  C      -6.539195     -2.791448      3.388753
  O      -5.330571     -3.153765      3.108187
  C      -6.833557     -1.375508      3.175517
  F      -5.688188     -0.681390      2.922083
  S      -8.250999     -0.557910      3.141039
  C      -1.962808     -5.235177      5.642790
  C      -0.615169     -5.597078      5.927651
  C       0.076054     -5.115171      7.020954
  C      -0.586236     -4.243019      7.887349
  F       0.097888     -3.722122      8.940904
  C      -1.893134     -3.875178      7.689747
  C      -2.644738     -4.366487      6.594569
  C      -4.041428     -3.988839      6.478161
  O      -4.757612     -4.159852      5.426640
  C      -4.871386     -3.533900      7.621245
  F      -6.112727     -3.190285      7.172446
  S      -4.613769     -3.443040      9.230863
  H      -3.807407     -3.100119     -0.738643
  H      -3.782483     -0.738680     -1.429158
  H      -2.696837      0.440504      2.546932
  H      -8.201027     -7.117356      3.265197
  H     -10.314695     -6.450718      4.329343
  H      -8.903649     -2.420612      4.724616
  H      -0.087873     -6.238120      5.224199
  H       1.122329     -5.372108      7.189729
  H      -2.343407     -3.172322      8.383689
  N      -4.886684     -6.430744      4.708019
  H      -4.284374     -6.918749      5.334979
  H      -5.872205     -6.663776      4.793360
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.184638416569
  N      -3.306297     -4.073160      1.677955
  C      -2.899264     -4.944554      0.580695
  C      -2.538648     -6.276727      1.168536
  N      -3.584109     -6.634636      2.160615
  C      -4.792649     -7.048206      1.396953
  C      -6.080536     -6.871162      2.158161
  N      -6.093015     -5.573780      2.823460
  Mo     -4.129603     -4.798874      3.505722
  N      -2.554135     -5.745852      4.530594
  C      -2.038930     -7.014546      4.013310
  C      -3.032675     -7.672415      3.061695
  H      -1.818144     -7.713846      4.837581
  H      -1.079245     -6.855987      3.485718
  H      -3.867324     -8.130649      3.599062
  H      -2.516436     -8.438559      2.456844
  H      -6.905582     -6.926195      1.427394
  H      -6.225899     -7.697256      2.877162
  H      -4.842694     -6.397520      0.516571
  H      -4.662730     -8.084748      1.042830
  H      -2.028860     -4.514504      0.061655
  H      -3.695507     -5.055223     -0.178053
  H      -1.572968     -6.208832      1.681396
  H      -2.476173     -7.067549      0.402281
  C      -3.270068     -2.736032      1.326091
  C      -3.543881     -2.349949     -0.014724
  C      -3.540243     -1.027926     -0.417679
  C      -3.233411     -0.042113      0.525327
  F      -3.265444      1.259101      0.139641
  C      -2.924134     -0.353129      1.826510
  C      -2.919029     -1.700143      2.253135
  C      -2.520960     -2.075346      3.583339
  O      -2.882201     -3.200359      4.100390
  C      -1.625254     -1.265200      4.404931
  F      -1.508870     -1.794942      5.657864
  S      -0.734559      0.067174      4.058860
  C      -7.282094     -5.147821      3.315695
  C      -8.365621     -6.072317      3.476267
  C      -9.552694     -5.716467      4.080871
  C      -9.712434     -4.405672      4.550582
  F     -10.867679     -4.083249      5.189248
  C      -8.735094     -3.457313      4.393014
  C      -7.520779     -3.784152      3.744640
  C      -6.535144     -2.800230      3.421051
  O      -5.327560     -3.149073      3.129532
  C      -6.827710     -1.374017      3.246415
  F      -5.678821     -0.677637      3.020591
  S      -8.241203     -0.551734      3.222343
  C      -1.960046     -5.235609      5.652036
  C      -0.617661     -5.615239      5.944259
  C       0.075128     -5.143014      7.040236
  C      -0.577658     -4.261307      7.905098
  F       0.111131     -3.749323      8.960055
  C      -1.878375     -3.877584      7.702368
  C      -2.633066     -4.360933      6.604779
  C      -4.023217     -3.965704      6.487753
  O      -4.743092     -4.130951      5.440088
  C      -4.841640     -3.487770      7.632973
  F      -6.072241     -3.108406      7.182623
  S      -4.581400     -3.402599      9.242151
  H      -3.824793     -3.107186     -0.743347
  H      -3.801332     -0.747634     -1.438666
  H      -2.706215      0.445077      2.530592
  H      -8.233672     -7.106693      3.168491
  H     -10.346496     -6.448405      4.236033
  H      -8.895855     -2.449125      4.765007
  H      -0.094236     -6.262578      5.244096
  H       1.117191     -5.414405      7.212733
  H      -2.322827     -3.168519      8.394149
  N      -4.887826     -6.410481      4.691217
  H      -4.279511     -6.885511      5.326468
  H      -5.873425     -6.638182      4.780641
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.189843848909
  N      -3.312188     -4.071875      1.678721
  C      -2.906369     -4.945511      0.584184
  C      -2.535530     -6.273126      1.176449
  N      -3.580435     -6.639969      2.166294
  C      -4.783066     -7.063898      1.399651
  C      -6.075427     -6.876236      2.151241
  N      -6.093755     -5.569279      2.797940
  Mo     -4.138750     -4.817650      3.521787
  N      -2.554481     -5.741882      4.536157
  C      -2.034765     -7.011609      4.019751
  C      -3.026783     -7.674443      3.068826
  H      -1.812490     -7.709024      4.845030
  H      -1.075048     -6.851383      3.493887
  H      -3.860487     -8.132975      3.607551
  H      -2.509647     -8.442169      2.467176
  H      -6.894529     -6.945823      1.415092
  H      -6.226718     -7.690560      2.882802
  H      -4.827489     -6.425440      0.510254
  H      -4.653011     -8.104334      1.057457
  H      -2.038782     -4.516044      0.059331
  H      -3.702829     -5.064303     -0.173521
  H      -1.571217     -6.196837      1.690499
  H      -2.464212     -7.063753      0.410484
  C      -3.282838     -2.739018      1.321077
  C      -3.558404     -2.354714     -0.020664
  C      -3.560203     -1.033000     -0.424079
  C      -3.256582     -0.043207      0.515831
  F      -3.296974      1.257014      0.126593
  C      -2.941976     -0.350844      1.816628
  C      -2.930141     -1.697147      2.243372
  C      -2.520991     -2.074679      3.570376
  O      -2.883956     -3.191250      4.092529
  C      -1.607713     -1.267978      4.384400
  F      -1.488032     -1.798201      5.635780
  S      -0.698600      0.044473      4.020686
  C      -7.286059     -5.148935      3.290422
  C      -8.378822     -6.066641      3.421032
  C      -9.566250     -5.715204      4.029309
  C      -9.716780     -4.417629      4.535228
  F     -10.870542     -4.102928      5.180860
  C      -8.730478     -3.474041      4.404791
  C      -7.518323     -3.794180      3.749425
  C      -6.529172     -2.806498      3.448032
  O      -5.322120     -3.143070      3.147104
  C      -6.818831     -1.372464      3.310324
  F      -5.665246     -0.674193      3.116263
  S      -8.228701     -0.545668      3.294445
  C      -1.961934     -5.235333      5.661115
  C      -0.623804     -5.627617      5.957429
  C       0.072111     -5.159929      7.053155
  C      -0.571101     -4.268513      7.914930
  F       0.123448     -3.759875      8.967588
  C      -1.867799     -3.873345      7.709630
  C      -2.627272     -4.354716      6.613978
  C      -4.014443     -3.946865      6.496665
  O      -4.732337     -4.105267      5.448257
  C      -4.829067     -3.451303      7.637702
  F      -6.047340     -3.044079      7.177089
  S      -4.583459     -3.386138      9.249875
  H      -3.838532     -3.113468     -0.748099
  H      -3.825023     -0.754453     -1.444615
  H      -2.725971      0.448878      2.519315
  H      -8.258125     -7.093688      3.086208
  H     -10.367540     -6.443734      4.159886
  H      -8.883900     -2.474867      4.802915
  H      -0.103040     -6.280461      5.260800
  H       1.111034     -5.441949      7.227265
  H      -2.306163     -3.157092      8.397462
  N      -4.891016     -6.387783      4.670740
  H      -4.282446     -6.854853      5.325862
  H      -5.877987     -6.610840      4.761951
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.193818491727
  N      -3.316272     -4.071034      1.675395
  C      -2.911834     -4.946697      0.583626
  C      -2.530834     -6.269256      1.181800
  N      -3.576088     -6.642493      2.168512
  C      -4.773474     -7.077065      1.400162
  C      -6.068750     -6.877506      2.143808
  N      -6.090669     -5.560748      2.770250
  Mo     -4.146798     -4.833356      3.535455
  N      -2.555249     -5.738949      4.540027
  C      -2.032620     -7.009688      4.024438
  C      -3.023013     -7.674385      3.073195
  H      -1.811838     -7.705543      4.851174
  H      -1.072383     -6.848478      3.500703
  H      -3.856889     -8.131120      3.613654
  H      -2.507027     -8.445567      2.475351
  H      -6.884325     -6.961614      1.405379
  H      -6.223364     -7.679655      2.888503
  H      -4.813024     -6.452613      0.500783
  H      -4.643991     -8.122433      1.073390
  H      -2.047527     -4.518153      0.052036
  H      -3.709288     -5.074305     -0.171984
  H      -1.568589     -6.183309      1.698052
  H      -2.449623     -7.060535      0.417266
  C      -3.295294     -2.741475      1.313576
  C      -3.572896     -2.357548     -0.028369
  C      -3.580228     -1.035442     -0.430632
  C      -3.277248     -0.043527      0.507364
  F      -3.323523      1.256319      0.117147
  C      -2.956040     -0.349907      1.807004
  C      -2.940532     -1.695853      2.232015
  C      -2.517772     -2.075222      3.553494
  O      -2.881975     -3.184137      4.081988
  C      -1.586885     -1.270085      4.354377
  F      -1.469316     -1.785949      5.611229
  S      -0.675357      0.032234      3.968401
  C      -7.285025     -5.147964      3.268637
  C      -8.383300     -6.060530      3.376945
  C      -9.570416     -5.714530      3.991246
  C      -9.713561     -4.429322      4.527190
  F     -10.864512     -4.122320      5.181879
  C      -8.721373     -3.488656      4.416200
  C      -7.512480     -3.801847      3.752460
  C      -6.521801     -2.809533      3.468301
  O      -5.314937     -3.136501      3.159996
  C      -6.810586     -1.371029      3.365707
  F      -5.654215     -0.667978      3.206097
  S      -8.220268     -0.544976      3.350429
  C      -1.965403     -5.237439      5.669693
  C      -0.630876     -5.637912      5.971323
  C       0.064631     -5.173895      7.069126
  C      -0.574620     -4.278329      7.929085
  F       0.120230     -3.773910      8.983356
  C      -1.868586     -3.876318      7.719645
  C      -2.626941     -4.354322      6.621953
  C      -4.011003     -3.937171      6.504180
  O      -4.724721     -4.082480      5.452007
  C      -4.817164     -3.426675      7.643517
  F      -6.017920     -2.972596      7.179615
  S      -4.574345     -3.384626      9.256579
  H      -3.852721     -3.116757     -0.755439
  H      -3.849089     -0.757221     -1.450206
  H      -2.738750      0.450091      2.509226
  H      -8.272575     -7.080351      3.018121
  H     -10.376942     -6.440482      4.102069
  H      -8.868549     -2.497813      4.836814
  H      -0.109206     -6.293062      5.277962
  H       1.100854     -5.463422      7.246575
  H      -2.306418     -3.157638      8.405566
  N      -4.897617     -6.372377      4.655851
  H      -4.300092     -6.830920      5.336457
  H      -5.886615     -6.589504      4.747175
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.197033585179
  N      -3.317595     -4.068807      1.670761
  C      -2.914107     -4.946386      0.582121
  C      -2.523591     -6.263362      1.187662
  N      -3.570338     -6.641471      2.170143
  C      -4.762645     -7.086776      1.400388
  C      -6.060078     -6.873782      2.136197
  N      -6.084309     -5.546995      2.740852
  Mo     -4.153245     -4.844015      3.547702
  N      -2.556211     -5.735688      4.545057
  C      -2.031778     -7.007188      4.030728
  C      -3.019955     -7.671275      3.078024
  H      -1.815121     -7.702134      4.859076
  H      -1.070079     -6.845554      3.510346
  H      -3.855325     -8.124129      3.619863
  H      -2.506128     -8.447218      2.484591
  H      -6.873378     -6.972345      1.397108
  H      -6.216718     -7.663256      2.894267
  H      -4.796601     -6.478144      0.490134
  H      -4.634148     -8.137824      1.092285
  H      -2.053438     -4.518573      0.043541
  H      -3.712929     -5.083374     -0.170760
  H      -1.564478     -6.166392      1.707675
  H      -2.431085     -7.056356      0.426053
  C      -3.306984     -2.742367      1.305792
  C      -3.588518     -2.359693     -0.036042
  C      -3.605508     -1.037256     -0.436888
  C      -3.305660     -0.043028      0.499980
  F      -3.362532      1.256579      0.110235
  C      -2.975653     -0.347645      1.797968
  C      -2.951417     -1.693635      2.220945
  C      -2.512255     -2.074564      3.535870
  O      -2.876584     -3.177096      4.070980
  C      -1.561923     -1.273792      4.321970
  F      -1.432003     -1.786400      5.578233
  S      -0.633200      0.006303      3.908920
  C      -7.279802     -5.142895      3.249755
  C      -8.380758     -6.052105      3.343720
  C      -9.566854     -5.711781      3.965615
  C      -9.703909     -4.437169      4.525056
  F     -10.850865     -4.137202      5.190345
  C      -8.708472     -3.497717      4.426035
  C      -7.503712     -3.804056      3.752725
  C      -6.512303     -2.806950      3.481002
  O      -5.305732     -3.127963      3.168281
  C      -6.799379     -1.366603      3.406646
  F      -5.640053     -0.659781      3.285449
  S      -8.209567     -0.541932      3.378723
  C      -1.969872     -5.240168      5.679585
  C      -0.638285     -5.647039      5.984877
  C       0.057598     -5.184859      7.083377
  C      -0.578111     -4.284727      7.940630
  F       0.117565     -3.780825      8.994452
  C      -1.870370     -3.878185      7.728715
  C      -2.629233     -4.355636      6.631046
  C      -4.011682     -3.932412      6.511843
  O      -4.719243     -4.060517      5.453692
  C      -4.817607     -3.416380      7.647319
  F      -6.002391     -2.929995      7.175110
  S      -4.602661     -3.428299      9.264736
  H      -3.866804     -3.120168     -0.762485
  H      -3.880150     -0.759922     -1.455159
  H      -2.759762      0.453165      2.499772
  H      -8.278599     -7.065302      2.964729
  H     -10.376715     -6.436001      4.061988
  H      -8.850291     -2.514209      4.865137
  H      -0.116222     -6.304158      5.293826
  H       1.091782     -5.480061      7.263011
  H      -2.306385     -3.156189      8.411902
  N      -4.909867     -6.365132      4.651229
  H      -4.331593     -6.814802      5.358409
  H      -5.901629     -6.573797      4.741037
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.199756613733
  N      -3.318607     -4.066653      1.663179
  C      -2.915499     -4.946277      0.578119
  C      -2.515912     -6.257119      1.192289
  N      -3.564925     -6.640297      2.169523
  C      -4.752106     -7.096257      1.397964
  C      -6.051292     -6.868848      2.125788
  N      -6.076659     -5.532635      2.709375
  Mo     -4.160426     -4.853259      3.557336
  N      -2.557860     -5.734146      4.547861
  C      -2.031836     -7.006112      4.034652
  C      -3.017506     -7.668557      3.080440
  H      -1.819823     -7.700740      4.864253
  H      -1.068501     -6.843686      3.517850
  H      -3.854773     -8.116645      3.623671
  H      -2.506266     -8.449362      2.491037
  H      -6.862963     -6.980720      1.386737
  H      -6.209543     -7.645896      2.896450
  H      -4.779371     -6.504541      0.476574
  H      -4.624961     -8.153178      1.110516
  H      -2.058618     -4.518876      0.032735
  H      -3.715566     -5.093309     -0.171888
  H      -1.561077     -6.147477      1.717699
  H      -2.410317     -7.052655      0.434931
  C      -3.317832     -2.742732      1.297318
  C      -3.603103     -2.359536     -0.043984
  C      -3.628662     -1.036389     -0.441667
  C      -3.330831     -0.041322      0.495557
  F      -3.396945      1.258492      0.107908
  C      -2.992207     -0.345756      1.791432
  C      -2.960846     -1.692454      2.211222
  C      -2.505656     -2.076372      3.519376
  O      -2.869701     -3.173355      4.059928
  C      -1.535525     -1.282956      4.291654
  F      -1.407640     -1.782700      5.552657
  S      -0.599641     -0.016321      3.857894
  C      -7.272940     -5.138561      3.232816
  C      -8.374146     -6.046106      3.319641
  C      -9.559067     -5.711122      3.949557
  C      -9.691925     -4.444596      4.525260
  F     -10.834763     -4.149935      5.200340
  C      -8.695215     -3.504950      4.431723
  C      -7.494723     -3.805927      3.749903
  C      -6.503627     -2.803781      3.488208
  O      -5.297133     -3.120323      3.172758
  C      -6.791832     -1.364098      3.438779
  F      -5.632188     -0.650250      3.364191
  S      -8.205580     -0.546063      3.391666
  C      -1.974800     -5.243999      5.687035
  C      -0.645429     -5.654375      5.997291
  C       0.048439     -5.192509      7.097563
  C      -0.587190     -4.290149      7.952513
  F       0.105972     -3.787035      9.008230
  C      -1.878312     -3.881867      7.736805
  C      -2.633237     -4.358321      6.636064
  C      -4.012905     -3.931622      6.515585
  O      -4.714802     -4.040757      5.451727
  C      -4.812713     -3.413613      7.652284
  F      -5.969060     -2.861372      7.182235
  S      -4.602115     -3.465904      9.269402
  H      -3.880014     -3.120367     -0.770757
  H      -3.908574     -0.758538     -1.458394
  H      -2.776915      0.455038      2.493517
  H      -8.279295     -7.053703      2.924555
  H     -10.370699     -6.434552      4.036112
  H      -8.832956     -2.526654      4.883886
  H      -0.121455     -6.312943      5.309201
  H       1.080800     -5.491650      7.280904
  H      -2.316366     -3.159473      8.418646
  N      -4.929293     -6.366417      4.652643
  H      -4.375542     -6.807248      5.385870
  H      -5.924853     -6.563019      4.739756
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.201932381088
  N      -3.318973     -4.062937      1.655400
  C      -2.916616     -4.945810      0.574694
  C      -2.508788     -6.249951      1.198789
  N      -3.560444     -6.637884      2.170587
  C      -4.742636     -7.103054      1.396173
  C      -6.043380     -6.860328      2.115180
  N      -6.067542     -5.515972      2.680297
  Mo     -4.167266     -4.858232      3.566502
  N      -2.561124     -5.732541      4.551819
  C      -2.033478     -7.004988      4.040405
  C      -3.016281     -7.665283      3.084467
  H      -1.826305     -7.699604      4.871096
  H      -1.068125     -6.841683      3.527839
  H      -3.856135     -8.107753      3.628592
  H      -2.507653     -8.450657      2.498674
  H      -6.853556     -6.982291      1.375870
  H      -6.204402     -7.625900      2.896613
  H      -4.761409     -6.528084      0.464172
  H      -4.617689     -8.165541      1.129607
  H      -2.063486     -4.519190      0.022469
  H      -3.718156     -5.103146     -0.172023
  H      -1.559051     -6.126528      1.730460
  H      -2.389395     -7.049064      0.447151
  C      -3.327200     -2.741802      1.288820
  C      -3.616198     -2.357790     -0.051914
  C      -3.649108     -1.033959     -0.446279
  C      -3.352318     -0.038285      0.491450
  F      -3.425655      1.261677      0.105435
  C      -3.005850     -0.342797      1.785220
  C      -2.969366     -1.690198      2.201977
  C      -2.499333     -2.076464      3.503526
  O      -2.860589     -3.169313      4.049359
  C      -1.512595     -1.285726      4.260432
  F      -1.372063     -1.778991      5.521713
  S      -0.568620     -0.036753      3.798457
  C      -7.264119     -5.132198      3.220824
  C      -8.362435     -6.040804      3.308629
  C      -9.545823     -5.711234      3.947187
  C      -9.676900     -4.449907      4.532029
  F     -10.815261     -4.159661      5.216846
  C      -8.681495     -3.507954      4.437093
  C      -7.485642     -3.804070      3.746479
  C      -6.494942     -2.797356      3.492100
  O      -5.288692     -3.111531      3.175637
  C      -6.783139     -1.359069      3.459585
  F      -5.623350     -0.641257      3.426954
  S      -8.198606     -0.546512      3.372304
  C      -1.980036     -5.247667      5.694844
  C      -0.652168     -5.661420      6.007726
  C       0.041469     -5.199210      7.108039
  C      -0.592138     -4.292803      7.960386
  F       0.101540     -3.787722      9.014718
  C      -1.882538     -3.883065      7.743381
  C      -2.636732     -4.360907      6.642287
  C      -4.014097     -3.930940      6.518663
  O      -4.708971     -4.020734      5.448143
  C      -4.816612     -3.419532      7.654502
  F      -5.959742     -2.842984      7.182774
  S      -4.646829     -3.560233      9.271086
  H      -3.891681     -3.119080     -0.779007
  H      -3.933414     -0.755328     -1.461654
  H      -2.789417      0.457876      2.487599
  H      -8.272549     -7.044468      2.902552
  H     -10.356939     -6.435724      4.029788
  H      -8.816778     -2.533088      4.897536
  H      -0.128190     -6.322268      5.321828
  H       1.072519     -5.501805      7.293260
  H      -2.319378     -3.157694      8.422639
  N      -4.950848     -6.366986      4.660550
  H      -4.422288     -6.793614      5.418408
  H      -5.950442     -6.547640      4.745163
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.203608294635
  N      -3.318338     -4.058720      1.647283
  C      -2.916624     -4.945221      0.570985
  C      -2.501562     -6.242813      1.205082
  N      -3.556663     -6.636692      2.170763
  C      -4.733878     -7.110043      1.392613
  C      -6.036379     -6.852490      2.102457
  N      -6.057925     -5.501128      2.651677
  Mo     -4.174213     -4.862885      3.573364
  N      -2.565359     -5.733291      4.554300
  C      -2.035738     -7.006066      4.044448
  C      -3.016078     -7.664112      3.086848
  H      -1.832730     -7.701025      4.875775
  H      -1.068466     -6.841610      3.536049
  H      -3.859001     -8.100436      3.631605
  H      -2.510250     -8.453500      2.503922
  H      -6.845090     -6.981526      1.362507
  H      -6.201086     -7.607807      2.893003
  H      -4.743519     -6.551466      0.450739
  H      -4.611148     -8.177549      1.146449
  H      -2.066828     -4.519463      0.012636
  H      -3.719522     -5.112059     -0.172516
  H      -1.558072     -6.104854      1.744413
  H      -2.366842     -7.045445      0.459674
  C      -3.334704     -2.740391      1.281015
  C      -3.626691     -2.355439     -0.059315
  C      -3.669597     -1.030970     -0.449502
  C      -3.379114     -0.034588      0.490210
  F      -3.464267      1.265456      0.106553
  C      -3.026098     -0.338922      1.782257
  C      -2.979152     -1.687265      2.195224
  C      -2.495138     -2.076877      3.491042
  O      -2.850211     -3.168301      4.039181
  C      -1.492926     -1.290482      4.236695
  F      -1.343174     -1.782507      5.496280
  S      -0.536581     -0.060755      3.753297
  C      -7.254629     -5.128116      3.210237
  C      -8.347525     -6.040208      3.305188
  C      -9.530145     -5.715081      3.950318
  C      -9.663157     -4.455169      4.535575
  F     -10.798835     -4.167166      5.225951
  C      -8.671013     -3.509329      4.434322
  C      -7.478263     -3.802767      3.738687
  C      -6.487636     -2.792455      3.491476
  O      -5.281056     -3.104700      3.176523
  C      -6.776281     -1.355573      3.472000
  F      -5.618093     -0.633857      3.497345
  S      -8.192359     -0.548452      3.345165
  C      -1.985025     -5.253164      5.700571
  C      -0.658100     -5.668774      6.016445
  C       0.033248     -5.206990      7.118423
  C      -0.600739     -4.299800      7.970275
  F       0.091431     -3.795865      9.026037
  C      -1.890664     -3.889781      7.751455
  C      -2.640578     -4.366323      6.646509
  C      -4.014998     -3.933805      6.518794
  O      -4.701931     -4.003998      5.441458
  C      -4.818452     -3.431227      7.656328
  F      -5.920861     -2.776730      7.190887
  S      -4.661185     -3.622759      9.268898
  H      -3.898105     -3.117697     -0.787280
  H      -3.957713     -0.751533     -1.463709
  H      -2.813669      0.461932      2.485729
  H      -8.259997     -7.041914      2.893717
  H     -10.338987     -6.442121      4.033399
  H      -8.806625     -2.534941      4.896111
  H      -0.133159     -6.331171      5.332769
  H       1.063072     -5.512228      7.306506
  H      -2.329133     -3.164667      8.430277
  N      -4.971796     -6.367083      4.665335
  H      -4.465981     -6.772601      5.447521
  H      -5.975540     -6.528058      4.747647
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.204856892697
  N      -3.317640     -4.054967      1.639754
  C      -2.918308     -4.946552      0.567948
  C      -2.496789     -6.237594      1.212100
  N      -3.555091     -6.636985      2.172419
  C      -4.728433     -7.117329      1.391625
  C      -6.032156     -6.845243      2.093613
  N      -6.049508     -5.487408      2.628230
  Mo     -4.179947     -4.866660      3.579688
  N      -2.568216     -5.735856      4.556382
  C      -2.038080     -7.009246      4.047522
  C      -3.018319     -7.664858      3.090104
  H      -1.837864     -7.704488      4.879189
  H      -1.069705     -6.844719      3.541421
  H      -3.864302     -8.093531      3.636774
  H      -2.516839     -8.458618      2.509427
  H      -6.840299     -6.978936      1.353698
  H      -6.200479     -7.591148      2.892322
  H      -4.729821     -6.575108      0.440381
  H      -4.608392     -8.189407      1.165363
  H      -2.071848     -4.522901      0.002694
  H      -3.723616     -5.121956     -0.171122
  H      -1.559860     -6.085025      1.759059
  H      -2.346869     -7.043872      0.473480
  C      -3.339726     -2.739252      1.273630
  C      -3.631701     -2.353098     -0.067009
  C      -3.682563     -1.028086     -0.453221
  C      -3.398855     -0.031346      0.488916
  F      -3.492758      1.268690      0.106908
  C      -3.042511     -0.335697      1.779976
  C      -2.988208     -1.684728      2.189732
  C      -2.492208     -2.077047      3.480124
  O      -2.836378     -3.169574      4.028927
  C      -1.480131     -1.289950      4.216659
  F      -1.342674     -1.760095      5.484995
  S      -0.537745     -0.054954      3.723261
  C      -7.245538     -5.123476      3.204517
  C      -8.332081     -6.039820      3.312137
  C      -9.514216     -5.716468      3.961573
  C      -9.651051     -4.454177      4.538842
  F     -10.785550     -4.165002      5.230672
  C      -8.662816     -3.504424      4.426949
  C      -7.471936     -3.798647      3.729845
  C      -6.480138     -2.786822      3.488962
  O      -5.272952     -3.098753      3.177859
  C      -6.767797     -1.350659      3.479342
  F      -5.611247     -0.628484      3.549822
  S      -8.180243     -0.547455      3.296783
  C      -1.985973     -5.259407      5.703827
  C      -0.658966     -5.675382      6.020443
  C       0.030883     -5.213657      7.123371
  C      -0.603327     -4.307008      7.976315
  F       0.088603     -3.804540      9.032857
  C      -1.893496     -3.898014      7.757860
  C      -2.639824     -4.373386      6.649710
  C      -4.011221     -3.938022      6.518414
  O      -4.690474     -3.988622      5.434729
  C      -4.815623     -3.444078      7.657750
  F      -5.896800     -2.751666      7.199371
  S      -4.694681     -3.722609      9.260233
  H      -3.897859     -3.116200     -0.796233
  H      -3.971755     -0.747542     -1.466910
  H      -2.833631      0.465183      2.484687
  H      -8.245410     -7.041783      2.901221
  H     -10.319925     -6.446411      4.049801
  H      -8.800395     -2.527417      4.883177
  H      -0.133556     -6.338635      5.338038
  H       1.060175     -5.520025      7.312803
  H      -2.333522     -3.173785      8.437162
  N      -4.989326     -6.365049      4.668372
  H      -4.500823     -6.743127      5.474104
  H      -5.997116     -6.502498      4.750530
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.205780750209
  N      -3.317331     -4.049992      1.633823
  C      -2.921372     -4.946892      0.566079
  C      -2.492351     -6.231202      1.219497
  N      -3.552910     -6.636477      2.175033
  C      -4.722671     -7.123576      1.392065
  C      -6.027774     -6.839660      2.087166
  N      -6.041752     -5.476141      2.609173
  Mo     -4.184152     -4.868288      3.585363
  N      -2.569474     -5.738546      4.559155
  C      -2.038499     -7.011776      4.050447
  C      -3.019391     -7.665097      3.093684
  H      -1.839809     -7.707352      4.882158
  H      -1.069561     -6.847100      3.545644
  H      -3.867974     -8.086108      3.642749
  H      -2.522466     -8.462830      2.514685
  H      -6.835800     -6.976548      1.347601
  H      -6.198727     -7.577750      2.892458
  H      -4.717259     -6.596885      0.432281
  H      -4.604395     -8.199495      1.184323
  H      -2.078993     -4.525505     -0.007090
  H      -3.730521     -5.130252     -0.166843
  H      -1.562053     -6.063698      1.773468
  H      -2.327242     -7.040516      0.487466
  C      -3.345317     -2.737001      1.267329
  C      -3.635009     -2.350672     -0.074450
  C      -3.696342     -1.025469     -0.457253
  C      -3.424388     -0.027681      0.487914
  F      -3.529784      1.271981      0.107349
  C      -3.067076     -0.330977      1.778765
  C      -3.002153     -1.680284      2.185772
  C      -2.495279     -2.073130      3.471128
  O      -2.821471     -3.170582      4.018631
  C      -1.482546     -1.277355      4.202153
  F      -1.314050     -1.766322      5.458694
  S      -0.526802     -0.062927      3.687901
  C      -7.237593     -5.119453      3.199887
  C      -8.316853     -6.041029      3.322651
  C      -9.499862     -5.717919      3.972596
  C      -9.643415     -4.450493      4.535095
  F     -10.778961     -4.158448      5.223836
  C      -8.659901     -3.496471      4.410991
  C      -7.468658     -3.793203      3.716700
  C      -6.474680     -2.781029      3.482703
  O      -5.266058     -3.093956      3.179746
  C      -6.759960     -1.344921      3.479626
  F      -5.606976     -0.624390      3.608395
  S      -8.165601     -0.542807      3.245845
  C      -1.984867     -5.265495      5.706980
  C      -0.657374     -5.680632      6.023471
  C       0.029546     -5.221100      7.129114
  C      -0.607087     -4.319338      7.986064
  F       0.083212     -3.821602      9.045845
  C      -1.897970     -3.912430      7.768503
  C      -2.638885     -4.383595      6.654782
  C      -4.007453     -3.945434      6.519132
  O      -4.677858     -3.975754      5.428759
  C      -4.814346     -3.461707      7.660085
  F      -5.861602     -2.713712      7.212415
  S      -4.724059     -3.813068      9.249602
  H      -3.892755     -3.115374     -0.805082
  H      -3.985145     -0.744706     -1.471032
  H      -2.865704      0.470616      2.485173
  H      -8.228226     -7.045226      2.917810
  H     -10.301369     -6.451443      4.068927
  H      -8.801834     -2.514962      4.856467
  H      -0.130543     -6.342370      5.340674
  H       1.058767     -5.527124      7.319639
  H      -2.341319     -3.192234      8.450409
  N      -5.001578     -6.362392      4.670280
  H      -4.525068     -6.705683      5.498963
  H      -6.012718     -6.474425      4.754535
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.206483528985
  N      -3.315405     -4.048586      1.629764
  C      -2.926185     -4.950931      0.564770
  C      -2.490017     -6.229376      1.225653
  N      -3.551224     -6.639464      2.178511
  C      -4.719445     -7.132193      1.395753
  C      -6.025149     -6.837777      2.086389
  N      -6.035183     -5.469101      2.596864
  Mo     -4.184589     -4.871112      3.590406
  N      -2.567239     -5.746269      4.561931
  C      -2.036189     -7.018496      4.051635
  C      -3.019815     -7.669168      3.097098
  H      -1.837020     -7.714677      4.882723
  H      -1.067784     -6.853857      3.545885
  H      -3.869962     -8.082485      3.649936
  H      -2.528542     -8.470693      2.518704
  H      -6.834194     -6.976572      1.348256
  H      -6.197599     -7.568981      2.897367
  H      -4.709624     -6.620367      0.428154
  H      -4.603318     -8.211408      1.204940
  H      -2.088712     -4.532940     -0.018071
  H      -3.741626     -5.140113     -0.159474
  H      -1.565128     -6.048664      1.784577
  H      -2.312301     -7.041004      0.499205
  C      -3.347981     -2.737916      1.263195
  C      -3.632973     -2.351773     -0.080359
  C      -3.707392     -1.026687     -0.459687
  C      -3.453061     -0.027753      0.489845
  F      -3.573215      1.271235      0.111237
  C      -3.097812     -0.329380      1.781383
  C      -3.018023     -1.678890      2.185605
  C      -2.500851     -2.070784      3.466497
  O      -2.801666     -3.177066      4.009116
  C      -1.494774     -1.262704      4.197553
  F      -1.341901     -1.731630      5.463224
  S      -0.566679     -0.025697      3.689087
  C      -7.230930     -5.113822      3.195949
  C      -8.305016     -6.038325      3.333924
  C      -9.490087     -5.711129      3.979238
  C      -9.640084     -4.436133      4.521216
  F     -10.778585     -4.137231      5.201841
  C      -8.659302     -3.480311      4.385212
  C      -7.465530     -3.783636      3.698785
  C      -6.465893     -2.774406      3.472943
  O      -5.255753     -3.092118      3.183014
  C      -6.743404     -1.337027      3.473328
  F      -5.593908     -0.624016      3.663181
  S      -8.135167     -0.529360      3.183041
  C      -1.978311     -5.275552      5.708038
  C      -0.649151     -5.688533      6.020183
  C       0.037347     -5.231446      7.126921
  C      -0.600462     -4.336070      7.990051
  F       0.090663     -3.843435      9.051644
  C      -1.892852     -3.931754      7.776921
  C      -2.631728     -4.398665      6.659765
  C      -3.998363     -3.957372      6.521084
  O      -4.660361     -3.967861      5.424912
  C      -4.810708     -3.482376      7.661420
  F      -5.818432     -2.678124      7.222836
  S      -4.754227     -3.893340      9.237569
  H      -3.878923     -3.118220     -0.813218
  H      -3.994049     -0.746178     -1.474136
  H      -2.909218      0.473127      2.490171
  H      -8.213627     -7.046790      2.940618
  H     -10.288493     -6.446621      4.085359
  H      -8.805552     -2.492765      4.815786
  H      -0.122187     -6.347203      5.334412
  H       1.067579     -5.535397      7.315299
  H      -2.337818     -3.216390      8.462727
  N      -5.008722     -6.363104      4.672045
  H      -4.541100     -6.664438      5.522614
  H      -6.022514     -6.446112      4.761539
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.206993880972
  N      -3.314826     -4.047631      1.626584
  C      -2.935121     -4.955508      0.563311
  C      -2.490187     -6.228323      1.229902
  N      -3.549043     -6.642851      2.183267
  C      -4.717441     -7.142315      1.404229
  C      -6.022592     -6.839281      2.093199
  N      -6.029521     -5.465824      2.592198
  Mo     -4.181532     -4.872550      3.595690
  N      -2.559709     -5.753478      4.564288
  C      -2.028038     -7.023248      4.050121
  C      -3.016437     -7.672616      3.100900
  H      -1.824515     -7.719927      4.879733
  H      -1.062125     -6.857470      3.539915
  H      -3.865998     -8.079084      3.660069
  H      -2.531535     -8.477532      2.522059
  H      -6.833747     -6.980752      1.357911
  H      -6.194254     -7.563854      2.909919
  H      -4.706515     -6.645575      0.428994
  H      -4.602949     -8.224401      1.229624
  H      -2.104479     -4.541387     -0.031943
  H      -3.759569     -5.149892     -0.148941
  H      -1.568848     -6.035180      1.790645
  H      -2.302485     -7.041589      0.507856
  C      -3.352402     -2.739156      1.259652
  C      -3.630297     -2.353975     -0.086472
  C      -3.720611     -1.029548     -0.462948
  C      -3.489568     -0.028930      0.491454
  F      -3.627990      1.268772      0.114691
  C      -3.138877     -0.327771      1.784462
  C      -3.039995     -1.677058      2.186454
  C      -2.512709     -2.065412      3.463322
  O      -2.778214     -3.184518      3.997363
  C      -1.523749     -1.238475      4.199711
  F      -1.365183     -1.710096      5.463491
  S      -0.612896      0.012553      3.696640
  C      -7.225907     -5.107197      3.192552
  C      -8.297096     -6.032443      3.343446
  C      -9.486732     -5.697514      3.976855
  C      -9.644227     -4.412891      4.492402
  F     -10.789087     -4.103452      5.157261
  C      -8.663952     -3.457654      4.347022
  C      -7.463919     -3.771433      3.676691
  C      -6.456284     -2.767374      3.462815
  O      -5.244158     -3.091569      3.190309
  C      -6.724161     -1.328513      3.469587
  F      -5.580028     -0.625680      3.721076
  S      -8.094701     -0.512655      3.111482
  C      -1.965527     -5.283534      5.707659
  C      -0.634048     -5.692823      6.014901
  C       0.049847     -5.242927      7.126198
  C      -0.592963     -4.362269      8.001104
  F       0.094916     -3.882958      9.070854
  C      -1.886785     -3.960819      7.791994
  C      -2.619261     -4.414584      6.665389
  C      -3.982415     -3.968973      6.524801
  O      -4.637883     -3.961745      5.424238
  C      -4.793013     -3.492813      7.665289
  F      -5.779043     -2.659636      7.233579
  S      -4.762164     -3.952025      9.227861
  H      -3.860844     -3.122363     -0.822182
  H      -4.003388     -0.750339     -1.478812
  H      -2.968252      0.476097      2.496050
  H      -8.201428     -7.046820      2.966863
  H     -10.283463     -6.433358      4.092156
  H      -8.815539     -2.462411      4.757969
  H      -0.105184     -6.344078      5.323602
  H       1.081319     -5.543934      7.312410
  H      -2.338124     -3.258468      8.487673
  N      -5.009635     -6.366227      4.676131
  H      -4.545252     -6.627534      5.543855
  H      -6.025111     -6.418609      4.775475
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.207355177996
  N      -3.315340     -4.049512      1.626082
  C      -2.947936     -4.962848      0.563445
  C      -2.494314     -6.231067      1.233090
  N      -3.548103     -6.648868      2.190090
  C      -4.717822     -7.154601      1.416741
  C      -6.021899     -6.844126      2.104616
  N      -6.026426     -5.467189      2.594316
  Mo     -4.176786     -4.874766      3.602155
  N      -2.551185     -5.762959      4.568954
  C      -2.017336     -7.028193      4.048536
  C      -3.011240     -7.677705      3.106259
  H      -1.805754     -7.725625      4.875545
  H      -1.055458     -6.859067      3.531634
  H      -3.858464     -8.079350      3.672731
  H      -2.532112     -8.484975      2.526112
  H      -6.834537     -6.987751      1.371436
  H      -6.193148     -7.563033      2.926019
  H      -4.707077     -6.671662      0.434686
  H      -4.605171     -8.239001      1.255944
  H      -2.125276     -4.553493     -0.045932
  H      -3.783526     -5.160709     -0.134375
  H      -1.573874     -6.028318      1.791981
  H      -2.301070     -7.045133      0.513448
  C      -3.355051     -2.743108      1.258325
  C      -3.620375     -2.359018     -0.091542
  C      -3.723719     -1.035618     -0.466604
  C      -3.518319     -0.033242      0.492555
  F      -3.671176      1.262874      0.116097
  C      -3.178036     -0.329153      1.788439
  C      -3.063398     -1.677893      2.189734
  C      -2.530286     -2.060971      3.464001
  O      -2.752861     -3.195788      3.984800
  C      -1.572321     -1.207994      4.213502
  F      -1.413268     -1.680701      5.476887
  S      -0.692530      0.070414      3.726275
  C      -7.224653     -5.100621      3.186934
  C      -8.296501     -6.023942      3.344344
  C      -9.493129     -5.678794      3.958568
  C      -9.657580     -4.384647      4.447257
  F     -10.811790     -4.062917      5.089687
  C      -8.674295     -3.432967      4.299942
  C      -7.464637     -3.759045      3.652716
  C      -6.446522     -2.762092      3.457051
  O      -5.232614     -3.094131      3.204445
  C      -6.702587     -1.321217      3.473993
  F      -5.573530     -0.631718      3.815639
  S      -8.049533     -0.493042      3.061605
  C      -1.950307     -5.292277      5.707696
  C      -0.615147     -5.697002      6.004611
  C       0.071282     -5.253397      7.116635
  C      -0.571884     -4.384288      8.002858
  F       0.118255     -3.914622      9.075436
  C      -1.867452     -3.984579      7.801911
  C      -2.601683     -4.429991      6.672813
  C      -3.962113     -3.978501      6.532046
  O      -4.613355     -3.959871      5.428535
  C      -4.775377     -3.501999      7.670903
  F      -5.737101     -2.640290      7.242426
  S      -4.767729     -3.988742      9.224954
  H      -3.833035     -3.128737     -0.831026
  H      -3.997636     -0.758173     -1.485327
  H      -3.026804      0.475998      2.502922
  H      -8.195653     -7.044722      2.987041
  H     -10.290584     -6.412941      4.079086
  H      -8.830796     -2.430566      4.691448
  H      -0.087054     -6.340054      5.305040
  H       1.105245     -5.550083      7.295787
  H      -2.319649     -3.291166      8.505668
  N      -5.008192     -6.372511      4.682353
  H      -4.543763     -6.602663      5.561299
  H      -6.024356     -6.398953      4.790622
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.207531281232
  N      -3.314907     -4.053389      1.627818
  C      -2.960764     -4.970937      0.564288
  C      -2.500022     -6.237034      1.233589
  N      -3.546441     -6.656525      2.197427
  C      -4.719111     -7.167413      1.431884
  C      -6.021554     -6.850699      2.120216
  N      -6.023666     -5.471794      2.604051
  Mo     -4.168178     -4.877100      3.608333
  N      -2.540485     -5.773348      4.574431
  C      -2.003381     -7.032764      4.046118
  C      -3.002894     -7.683763      3.111629
  H      -1.780895     -7.731177      4.869494
  H      -1.046813     -6.858434      3.520894
  H      -3.846366     -8.083323      3.685308
  H      -2.528409     -8.492163      2.529417
  H      -6.835275     -6.995390      1.388521
  H      -6.192889     -7.565470      2.944907
  H      -4.710423     -6.695538      0.444460
  H      -4.608566     -8.253462      1.281056
  H      -2.146038     -4.566445     -0.058652
  H      -3.808042     -5.169543     -0.118779
  H      -1.577114     -6.029506      1.786689
  H      -2.307212     -7.050850      0.513553
  C      -3.357738     -2.748283      1.260489
  C      -3.611951     -2.363611     -0.092193
  C      -3.735747     -1.041263     -0.463293
  C      -3.565359     -0.038568      0.503075
  F      -3.742141      1.255379      0.129883
  C      -3.235600     -0.332596      1.801608
  C      -3.092901     -1.680602      2.198746
  C      -2.551858     -2.058272      3.470130
  O      -2.725336     -3.210958      3.971961
  C      -1.633471     -1.178702      4.239236
  F      -1.474699     -1.658442      5.500278
  S      -0.787118      0.130939      3.777325
  C      -7.224179     -5.092868      3.181427
  C      -8.301053     -6.010888      3.338067
  C      -9.505343     -5.653375      3.928780
  C      -9.673432     -4.351032      4.394659
  F     -10.837835     -4.015885      5.011437
  C      -8.683413     -3.406089      4.252898
  C      -7.463249     -3.745300      3.631332
  C      -6.432789     -2.757624      3.455770
  O      -5.218165     -3.099646      3.222530
  C      -6.671331     -1.313723      3.479789
  F      -5.537842     -0.642808      3.844353
  S      -7.972574     -0.466206      2.973922
  C      -1.932624     -5.300876      5.708223
  C      -0.594409     -5.703035      5.994658
  C       0.095713     -5.268166      7.107711
  C      -0.546362     -4.410375      8.005671
  F       0.146155     -3.952830      9.081994
  C      -1.842452     -4.008973      7.812136
  C      -2.579850     -4.443554      6.680699
  C      -3.937158     -3.984877      6.541179
  O      -4.587236     -3.963151      5.436511
  C      -4.750285     -3.502160      7.677822
  F      -5.697263     -2.625266      7.248436
  S      -4.744898     -3.983062      9.233591
  H      -3.802566     -3.133235     -0.837522
  H      -4.001507     -0.765118     -1.484490
  H      -3.111929      0.472502      2.521131
  H      -8.196401     -7.037707      2.999783
  H     -10.306577     -6.383298      4.049650
  H      -8.842383     -2.398193      4.628858
  H      -0.068054     -6.337689      5.286178
  H       1.131620     -5.562452      7.279378
  H      -2.294194     -3.324106      8.524382
  N      -5.002134     -6.380174      4.689079
  H      -4.539833     -6.585850      5.575749
  H      -6.018249     -6.387278      4.804235
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.207748190490
  N      -3.316631     -4.056539      1.627392
  C      -2.968742     -4.976512      0.563839
  C      -2.505383     -6.242252      1.232065
  N      -3.546567     -6.660909      2.201545
  C      -4.720845     -7.174702      1.441073
  C      -6.022036     -6.854553      2.129185
  N      -6.023102     -5.475572      2.611599
  Mo     -4.163469     -4.877945      3.611712
  N      -2.535308     -5.776141      4.577989
  C      -1.996065     -7.032325      4.045167
  C      -2.998213     -7.685740      3.115637
  H      -1.766054     -7.731120      4.866180
  H      -1.043103     -6.854028      3.514602
  H      -3.839168     -8.085574      3.692867
  H      -2.525106     -8.494551      2.532858
  H      -6.835195     -6.999674      1.396956
  H      -6.194980     -7.567699      2.955017
  H      -4.713505     -6.707494      0.451374
  H      -4.611535     -8.261390      1.293938
  H      -2.157396     -4.574881     -0.065216
  H      -3.821418     -5.174729     -0.112585
  H      -1.578926     -6.035008      1.779376
  H      -2.316763     -7.056043      0.510845
  C      -3.357601     -2.752687      1.258734
  C      -3.603134     -2.369108     -0.096328
  C      -3.732593     -1.047716     -0.468000
  C      -3.578080     -0.043798      0.500117
  F      -3.762886      1.248678      0.125950
  C      -3.256040     -0.335783      1.800760
  C      -3.103319     -1.683034      2.198357
  C      -2.561505     -2.057655      3.469870
  O      -2.711250     -3.218830      3.961587
  C      -1.665527     -1.165591      4.251238
  F      -1.515623     -1.645303      5.513471
  S      -0.835879      0.159981      3.805099
  C      -7.225670     -5.090328      3.176989
  C      -8.308281     -6.003722      3.323931
  C      -9.518380     -5.639545      3.897868
  C      -9.687568     -4.334639      4.356964
  F     -10.859815     -3.992221      4.954835
  C      -8.691074     -3.395195      4.227582
  C      -7.463446     -3.741360      3.624131
  C      -6.427060     -2.758374      3.463376
  O      -5.211937     -3.103582      3.237169
  C      -6.658457     -1.313421      3.499716
  F      -5.539757     -0.651897      3.923772
  S      -7.956052     -0.455875      3.002239
  C      -1.922710     -5.301317      5.708447
  C      -0.583514     -5.704262      5.990211
  C       0.109954     -5.273772      7.102934
  C      -0.529715     -4.419174      8.005689
  F       0.164562     -3.967688      9.083493
  C      -1.824991     -4.014141      7.814923
  C      -2.565307     -4.443067      6.683272
  C      -3.920730     -3.980562      6.546023
  O      -4.573779     -3.965195      5.442827
  C      -4.728996     -3.488041      7.681704
  F      -5.691665     -2.632365      7.244256
  S      -4.718216     -3.953970      9.242102
  H      -3.783700     -3.138813     -0.844008
  H      -3.991875     -0.773381     -1.491364
  H      -3.145027      0.469772      2.521569
  H      -8.202582     -7.032495      2.991990
  H     -10.324155     -6.365730      4.011023
  H      -8.850680     -2.385516      4.598740
  H      -0.059136     -6.336375      5.278140
  H       1.146175     -5.569128      7.270868
  H      -2.274966     -3.331334      8.530566
  N      -4.998188     -6.381774      4.694761
  H      -4.533807     -6.594004      5.579035
  H      -6.013958     -6.386692      4.813860
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.207863316148
  N      -3.321253     -4.058255      1.628050
  C      -2.972367     -4.978332      0.564820
  C      -2.509214     -6.244936      1.231526
  N      -3.548074     -6.663226      2.203615
  C      -4.722310     -7.178342      1.444827
  C      -6.023413     -6.856889      2.131640
  N      -6.024529     -5.478740      2.615305
  Mo     -4.164282     -4.880573      3.615374
  N      -2.537007     -5.776965      4.582213
  C      -1.995822     -7.031152      4.046744
  C      -2.997346     -7.686236      3.118142
  H      -1.762165     -7.730923      4.865895
  H      -1.044330     -6.849138      3.514756
  H      -3.837559     -8.088238      3.694999
  H      -2.522780     -8.494384      2.535516
  H      -6.834617     -7.001709      1.397166
  H      -6.199483     -7.570110      2.957003
  H      -4.715069     -6.711468      0.454888
  H      -4.613088     -8.265006      1.297559
  H      -2.160432     -4.576753     -0.063467
  H      -3.824681     -5.175907     -0.112407
  H      -1.580003     -6.040454      1.775243
  H      -2.324725     -7.058284      0.508684
  C      -3.359160     -2.755042      1.259523
  C      -3.599174     -2.370747     -0.096584
  C      -3.726008     -1.049235     -0.468290
  C      -3.573126     -0.045270      0.500159
  F      -3.754878      1.247322      0.125113
  C      -3.255124     -0.337768      1.801543
  C      -3.105743     -1.685404      2.199553
  C      -2.564949     -2.060485      3.470876
  O      -2.708771     -3.224399      3.959487
  C      -1.678381     -1.163180      4.256696
  F      -1.531713     -1.641836      5.519589
  S      -0.855491      0.167484      3.813820
  C      -7.229599     -5.091761      3.172241
  C      -8.317075     -6.001963      3.305195
  C      -9.530649     -5.636709      3.870833
  C      -9.698855     -4.334200      4.337264
  F     -10.875233     -3.990802      4.926552
  C      -8.697461     -3.398235      4.222954
  C      -7.466416     -3.744586      3.626348
  C      -6.427535     -2.763142      3.476680
  O      -5.211959     -3.108220      3.250276
  C      -6.653352     -1.317616      3.526107
  F      -5.533274     -0.665469      3.961616
  S      -7.947970     -0.449597      3.038925
  C      -1.921243     -5.301111      5.710651
  C      -0.581598     -5.705405      5.989308
  C       0.117465     -5.271721      7.097263
  C      -0.516325     -4.409984      7.997285
  F       0.183324     -3.952951      9.069314
  C      -1.811165     -4.002510      7.808885
  C      -2.558753     -4.437759      6.684393
  C      -3.915098     -3.975770      6.550285
  O      -4.572493     -3.970626      5.449821
  C      -4.721098     -3.478751      7.685384
  F      -5.693878     -2.636287      7.243638
  S      -4.697118     -3.919150      9.253536
  H      -3.777463     -3.139413     -0.845875
  H      -3.980935     -0.774754     -1.492731
  H      -3.143659      0.467554      2.522754
  H      -8.212218     -7.029505      2.969336
  H     -10.340186     -6.360487      3.972242
  H      -8.856014     -2.390695      4.600257
  H      -0.060356     -6.340319      5.277501
  H       1.153793     -5.568559      7.261896
  H      -2.255187     -3.312443      8.521047
  N      -5.000220     -6.382000      4.698224
  H      -4.534893     -6.613939      5.576646
  H      -6.015684     -6.391948      4.818277
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.207966138108
  N      -3.325087     -4.062629      1.626922
  C      -2.973670     -4.984014      0.565412
  C      -2.510194     -6.250825      1.232349
  N      -3.546844     -6.668440      2.207324
  C      -4.720959     -7.185849      1.450517
  C      -6.022792     -6.860447      2.134259
  N      -6.022470     -5.482824      2.619091
  Mo     -4.162732     -4.885769      3.620705
  N      -2.537835     -5.779929      4.589585
  C      -1.994667     -7.032450      4.051486
  C      -2.994941     -7.689369      3.123466
  H      -1.757168     -7.733497      4.868506
  H      -1.044683     -6.846121      3.518253
  H      -3.835254     -8.093008      3.699013
  H      -2.518723     -8.497746      2.542257
  H      -6.830695     -7.003822      1.395876
  H      -6.205318     -7.572889      2.959177
  H      -4.712983     -6.721238      0.459378
  H      -4.612247     -8.272835      1.305329
  H      -2.160596     -4.582718     -0.061583
  H      -3.824783     -5.182305     -0.113332
  H      -1.577862     -6.048951      1.771798
  H      -2.330142     -7.064264      0.508380
  C      -3.363148     -2.760219      1.260308
  C      -3.599253     -2.372613     -0.096083
  C      -3.734706     -1.050832     -0.462927
  C      -3.595476     -0.048799      0.510027
  F      -3.787975      1.243190      0.138365
  C      -3.279955     -0.343208      1.811448
  C      -3.118574     -1.691162      2.204917
  C      -2.570407     -2.067304      3.472946
  O      -2.698948     -3.236930      3.954389
  C      -1.694063     -1.163052      4.263083
  F      -1.550414     -1.640570      5.526374
  S      -0.879648      0.173652      3.823715
  C      -7.231997     -5.090389      3.161916
  C      -8.327780     -5.993862      3.275106
  C      -9.546450     -5.624119      3.826705
  C      -9.712080     -4.324114      4.301170
  F     -10.894124     -3.976538      4.876643
  C      -8.702130     -3.395095      4.208559
  C      -7.465973     -3.744792      3.624246
  C      -6.421120     -2.768081      3.493064
  O      -5.205082     -3.116642      3.268112
  C      -6.633857     -1.321142      3.559587
  F      -5.508017     -0.686499      4.007331
  S      -7.918381     -0.433015      3.081077
  C      -1.916339     -5.302429      5.714713
  C      -0.577244     -5.710903      5.991008
  C       0.129114     -5.272420      7.092628
  C      -0.496164     -4.399643      7.987918
  F       0.210460     -3.935690      9.052471
  C      -1.789971     -3.987733      7.801575
  C      -2.545897     -4.430524      6.685885
  C      -3.903430     -3.969267      6.555607
  O      -4.566411     -3.979734      5.458853
  C      -4.703893     -3.462502      7.689378
  F      -5.694859     -2.643923      7.241201
  S      -4.658070     -3.863781      9.268171
  H      -3.769355     -3.138929     -0.849735
  H      -3.987346     -0.774846     -1.487622
  H      -3.177761      0.460283      2.536140
  H      -8.225759     -7.020399      2.935486
  H     -10.362322     -6.343049      3.911294
  H      -8.858079     -2.389958      4.593282
  H      -0.060685     -6.352455      5.281788
  H       1.164712     -5.573503      7.254393
  H      -2.226347     -3.287689      8.508757
  N      -5.003105     -6.380574      4.702138
  H      -4.547550     -6.623971      5.579216
  H      -6.018944     -6.397693      4.815114
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208005491701
  N      -3.329745     -4.063510      1.624025
  C      -2.974393     -4.986782      0.565952
  C      -2.508841     -6.251000      1.237154
  N      -3.546228     -6.670023      2.211126
  C      -4.718468     -7.190179      1.453465
  C      -6.021594     -6.859635      2.131501
  N      -6.019946     -5.481260      2.613663
  Mo     -4.164978     -4.889683      3.627291
  N      -2.539614     -5.781095      4.597508
  C      -1.997551     -7.033834      4.058472
  C      -2.996550     -7.689823      3.129861
  H      -1.760412     -7.736271      4.874446
  H      -1.047394     -6.846518      3.525865
  H      -3.838896     -8.091508      3.704048
  H      -2.520266     -8.500085      2.551180
  H      -6.826275     -7.002462      1.389498
  H      -6.210354     -7.569896      2.957044
  H      -4.707110     -6.730855      0.459883
  H      -4.610299     -8.277993      1.314477
  H      -2.160802     -4.585117     -0.060295
  H      -3.823394     -5.189052     -0.114297
  H      -1.577690     -6.046008      1.777500
  H      -2.325835     -7.065698      0.515282
  C      -3.370464     -2.762496      1.259261
  C      -3.602119     -2.372423     -0.097677
  C      -3.744628     -1.050517     -0.460315
  C      -3.615717     -0.050313      0.516638
  F      -3.816715      1.241206      0.147904
  C      -3.300984     -0.346154      1.817682
  C      -3.131563     -1.694439      2.207413
  C      -2.574374     -2.072271      3.470220
  O      -2.690439     -3.244835      3.947784
  C      -1.697231     -1.164726      4.257200
  F      -1.551401     -1.638771      5.521024
  S      -0.885916      0.171281      3.811775
  C      -7.232815     -5.088130      3.150581
  C      -8.332127     -5.988703      3.251311
  C      -9.554359     -5.618253      3.795021
  C      -9.719722     -4.320692      4.275429
  F     -10.905159     -3.972189      4.843261
  C      -8.705694     -3.394607      4.196588
  C      -7.466329     -3.744504      3.619426
  C      -6.417478     -2.769921      3.505398
  O      -5.200850     -3.121542      3.282276
  C      -6.621293     -1.323101      3.590284
  F      -5.492292     -0.702645      4.051044
  S      -7.891747     -0.418051      3.104968
  C      -1.912607     -5.303627      5.719419
  C      -0.574502     -5.716547      5.994673
  C       0.137001     -5.273758      7.091330
  C      -0.481768     -4.392209      7.982516
  F       0.230281     -3.922929      9.041119
  C      -1.775050     -3.977518      7.798134
  C      -2.535988     -4.425465      6.688224
  C      -3.894208     -3.965139      6.560621
  O      -4.560939     -3.981850      5.466334
  C      -4.689664     -3.452221      7.694675
  F      -5.684799     -2.638495      7.246155
  S      -4.633680     -3.838812      9.277001
  H      -3.764813     -3.137605     -0.854240
  H      -3.995618     -0.772842     -1.484999
  H      -3.205261      0.455819      2.545004
  H      -8.231506     -7.013774      2.906897
  H     -10.373074     -6.335236      3.868165
  H      -8.861035     -2.391398      4.586584
  H      -0.062183     -6.365256      5.288962
  H       1.171550     -5.579086      7.251955
  H      -2.206308     -3.271112      8.502122
  N      -5.013177     -6.378533      4.708606
  H      -4.552562     -6.652064      5.577493
  H      -6.029485     -6.400670      4.818010
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208056829063
  N      -3.333347     -4.063883      1.622629
  C      -2.971821     -4.986862      0.566956
  C      -2.505839     -6.249390      1.241479
  N      -3.545756     -6.669563      2.212269
  C      -4.716373     -7.189637      1.451716
  C      -6.021241     -6.859153      2.127094
  N      -6.019356     -5.481518      2.612173
  Mo     -4.167651     -4.891801      3.630188
  N      -2.543004     -5.782399      4.601658
  C      -2.001842     -7.036190      4.062981
  C      -2.999206     -7.690639      3.131649
  H      -1.767069     -7.739333      4.879053
  H      -1.050569     -6.849418      3.532283
  H      -3.843304     -8.092141      3.703316
  H      -2.522215     -8.501218      2.553972
  H      -6.824070     -6.999296      1.382676
  H      -6.213456     -7.570809      2.950635
  H      -4.703193     -6.730289      0.458230
  H      -4.607613     -8.277443      1.313364
  H      -2.156276     -4.583442     -0.055770
  H      -3.816950     -5.191811     -0.117171
  H      -1.577007     -6.042435      1.785056
  H      -2.319071     -7.064523      0.521048
  C      -3.375509     -2.763396      1.259328
  C      -3.604215     -2.372073     -0.097771
  C      -3.747173     -1.049817     -0.458610
  C      -3.619510     -0.050697      0.519855
  F      -3.820732      1.241092      0.152108
  C      -3.304920     -0.347694      1.820633
  C      -3.136528     -1.696454      2.209128
  C      -2.575814     -2.076119      3.469641
  O      -2.690334     -3.248583      3.948069
  C      -1.692935     -1.169021      4.251230
  F      -1.541931     -1.641298      5.514822
  S      -0.880506      0.163324      3.797672
  C      -7.234091     -5.088816      3.147089
  C      -8.333811     -5.989136      3.242729
  C      -9.557686     -5.619614      3.783790
  C      -9.724057     -4.323170      4.266488
  F     -10.910893     -3.975419      4.831696
  C      -8.709384     -3.397179      4.192650
  C      -7.468541     -3.746173      3.618358
  C      -6.418692     -2.772215      3.511794
  O      -5.201663     -3.126039      3.288713
  C      -6.619209     -1.326032      3.605450
  F      -5.485879     -0.710270      4.062735
  S      -7.888448     -0.413748      3.129478
  C      -1.912348     -5.304528      5.721462
  C      -0.574624     -5.718890      5.995515
  C       0.140056     -5.271653      7.088476
  C      -0.474907     -4.384838      7.976940
  F       0.240960     -3.910811      9.030801
  C      -1.768686     -3.970301      7.794754
  C      -2.532293     -4.422756      6.688923
  C      -3.891878     -3.965188      6.563566
  O      -4.561020     -3.986548      5.470989
  C      -4.684582     -3.449920      7.698147
  F      -5.684819     -2.642107      7.249625
  S      -4.619706     -3.826688      9.282592
  H      -3.764677     -3.137031     -0.855151
  H      -3.996998     -0.770699     -1.483172
  H      -3.209332      0.453548      2.548848
  H      -8.233356     -7.013339      2.895674
  H     -10.376725     -6.336633      3.852370
  H      -8.865490     -2.394621      4.584083
  H      -0.064763     -6.372741      5.292835
  H       1.174240     -5.578567      7.248326
  H      -2.197655     -3.261017      8.497265
  N      -5.018041     -6.376906      4.708589
  H      -4.567559     -6.634080      5.584615
  H      -6.034550     -6.397358      4.813272
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208096784540
  N      -3.333795     -4.064727      1.620839
  C      -2.965517     -4.988005      0.568257
  C      -2.500478     -6.248498      1.247978
  N      -3.544386     -6.669117      2.214431
  C      -4.713657     -7.188868      1.451073
  C      -6.020024     -6.857863      2.124482
  N      -6.017643     -5.479797      2.609040
  Mo     -4.168821     -4.892610      3.632076
  N      -2.544570     -5.784940      4.606010
  C      -2.005793     -7.040501      4.068455
  C      -3.002239     -7.692148      3.134359
  H      -1.774978     -7.744022      4.885364
  H      -1.052831     -6.856444      3.539925
  H      -3.848451     -8.092071      3.703964
  H      -2.525685     -8.503523      2.557461
  H      -6.822216     -6.996541      1.379185
  H      -6.214077     -7.569590      2.947557
  H      -4.698731     -6.730868      0.457112
  H      -4.604606     -8.276907      1.314842
  H      -2.147644     -4.583683     -0.050935
  H      -3.806514     -5.195892     -0.119896
  H      -1.575642     -6.038083      1.796999
  H      -2.307652     -7.064765      0.530410
  C      -3.379678     -2.764374      1.259089
  C      -3.609186     -2.371451     -0.097455
  C      -3.758331     -1.049054     -0.455042
  C      -3.636212     -0.051765      0.526300
  F      -3.844409      1.239803      0.161555
  C      -3.319998     -0.349904      1.826366
  C      -3.144573     -1.698771      2.211629
  C      -2.577335     -2.079373      3.468717
  O      -2.687590     -3.252023      3.947891
  C      -1.690083     -1.171510      4.245097
  F      -1.532381     -1.642634      5.508111
  S      -0.880160      0.160187      3.785533
  C      -7.233427     -5.086229      3.142730
  C      -8.332516     -5.986962      3.238216
  C      -9.557859     -5.617157      3.776062
  C      -9.725766     -4.319659      4.255034
  F     -10.914042     -3.971001      4.816568
  C      -8.711296     -3.393262      4.181608
  C      -7.468743     -3.742879      3.611365
  C      -6.416880     -2.770347      3.510103
  O      -5.199879     -3.129356      3.290714
  C      -6.613177     -1.324901      3.606888
  F      -5.477487     -0.712175      4.063622
  S      -7.882878     -0.407143      3.141416
  C      -1.910018     -5.306619      5.723295
  C      -0.572702     -5.722681      5.995734
  C       0.144362     -5.273058      7.086280
  C      -0.467568     -4.383319      7.973752
  F       0.251501     -3.907231      9.024434
  C      -1.761800     -3.968623      7.794218
  C      -2.527143     -4.422765      6.690576
  C      -3.887103     -3.966262      6.566595
  O      -4.557949     -3.988797      5.475030
  C      -4.677992     -3.449489      7.702049
  F      -5.678490     -2.641747      7.254250
  S      -4.611097     -3.826579      9.286212
  H      -3.766040     -3.136422     -0.855611
  H      -4.009381     -0.768217     -1.478826
  H      -3.229338      0.450194      2.556466
  H      -8.231321     -7.011605      2.892662
  H     -10.376493     -6.334624      3.844383
  H      -8.868914     -2.389609      4.569605
  H      -0.065240     -6.380454      5.295016
  H       1.178323     -5.581185      7.245298
  H      -2.189384     -3.258913      8.497146
  N      -5.023953     -6.376879      4.708187
  H      -4.578733     -6.621408      5.589846
  H      -6.041136     -6.397711      4.806202
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208127150388
  N      -3.336651     -4.065019      1.619376
  C      -2.959007     -4.988320      0.570834
  C      -2.495247     -6.245962      1.257075
  N      -3.544292     -6.666995      2.217565
  C      -4.710449     -7.184362      1.448138
  C      -6.018817     -6.854190      2.117349
  N      -6.017018     -5.477625      2.605896
  Mo     -4.171903     -4.892815      3.635771
  N      -2.548072     -5.787819      4.612612
  C      -2.013308     -7.045850      4.076406
  C      -3.008500     -7.692926      3.138094
  H      -1.788363     -7.750218      4.894226
  H      -1.057843     -6.866027      3.551105
  H      -3.857852     -8.090938      3.704404
  H      -2.532426     -8.505022      2.561887
  H      -6.818636     -6.989264      1.368922
  H      -6.216547     -7.568514      2.937267
  H      -4.691265     -6.725342      0.454793
  H      -4.601531     -8.272353      1.311610
  H      -2.137960     -4.582736     -0.043389
  H      -3.794237     -5.200123     -0.123085
  H      -1.575484     -6.031139      1.812811
  H      -2.294873     -7.063563      0.543126
  C      -3.385188     -2.765485      1.258070
  C      -3.612664     -2.372568     -0.098846
  C      -3.765042     -1.050411     -0.455304
  C      -3.647694     -0.053801      0.527621
  F      -3.860179      1.237328      0.163869
  C      -3.331838     -0.351735      1.827691
  C      -3.152550     -1.700571      2.211769
  C      -2.580510     -2.081895      3.465977
  O      -2.686177     -3.254383      3.946492
  C      -1.688906     -1.173339      4.237202
  F      -1.525134     -1.642993      5.499755
  S      -0.881560      0.157763      3.772034
  C      -7.234548     -5.084661      3.137237
  C      -8.332517     -5.986743      3.229597
  C      -9.560262     -5.618641      3.763270
  C      -9.730804     -4.321313      4.241159
  F     -10.921414     -3.973493      4.798274
  C      -8.716925     -3.393916      4.171685
  C      -7.471795     -3.741582      3.605752
  C      -6.417808     -2.769582      3.513401
  O      -5.200599     -3.133699      3.298167
  C      -6.609477     -1.325718      3.618479
  F      -5.471074     -0.717988      4.076792
  S      -7.878072     -0.399220      3.165517
  C      -1.907798     -5.308525      5.725937
  C      -0.570805     -5.727090      5.995472
  C       0.150249     -5.275051      7.082437
  C      -0.456925     -4.381417      7.969093
  F       0.266813     -3.903437      9.015604
  C      -1.751323     -3.965429      7.793364
  C      -2.520173     -4.421282      6.693123
  C      -3.880161     -3.965441      6.571951
  O      -4.554625     -3.991084      5.482888
  C      -4.667453     -3.445443      7.709009
  F      -5.669641     -2.639656      7.262144
  S      -4.595594     -3.819315      9.293544
  H      -3.765710     -3.138553     -0.856785
  H      -4.015336     -0.768766     -1.479007
  H      -3.245783      0.448035      2.558586
  H      -8.229197     -7.011197      2.884349
  H     -10.378068     -6.337200      3.829063
  H      -8.877065     -2.390359      4.558663
  H      -0.066895     -6.389204      5.296439
  H       1.183987     -5.584851      7.239478
  H      -2.176145     -3.254573      8.496788
  N      -5.031902     -6.376228      4.709397
  H      -4.585957     -6.613169      5.593603
  H      -6.048924     -6.390409      4.810311
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208146085742
  N      -3.339714     -4.065524      1.619350
  C      -2.952909     -4.988380      0.573953
  C      -2.492033     -6.244903      1.264602
  N      -3.545192     -6.665893      2.220875
  C      -4.709554     -7.181684      1.447879
  C      -6.018768     -6.852797      2.115994
  N      -6.017924     -5.476655      2.605050
  Mo     -4.174995     -4.892827      3.638835
  N      -2.551020     -5.790551      4.617801
  C      -2.018954     -7.050098      4.082309
  C      -3.013394     -7.693971      3.141186
  H      -1.797902     -7.755098      4.900697
  H      -1.061769     -6.873369      3.559163
  H      -3.864612     -8.091380      3.705086
  H      -2.537471     -8.505906      2.564622
  H      -6.817886     -6.987326      1.366690
  H      -6.217177     -7.567910      2.935191
  H      -4.688725     -6.721247      0.455333
  H      -4.600363     -8.269503      1.309960
  H      -2.128091     -4.581719     -0.034488
  H      -3.782255     -5.202157     -0.126418
  H      -1.575734     -6.027841      1.825220
  H      -2.286807     -7.063384      0.553032
  C      -3.389408     -2.766340      1.258388
  C      -3.613925     -2.373374     -0.099084
  C      -3.767273     -1.051366     -0.455167
  C      -3.653406     -0.055086      0.528714
  F      -3.867080      1.235853      0.165045
  C      -3.339677     -0.352842      1.829276
  C      -3.159381     -1.701780      2.213119
  C      -2.585187     -2.083411      3.466113
  O      -2.686609     -3.256398      3.946533
  C      -1.693296     -1.173316      4.235655
  F      -1.524518     -1.643608      5.497196
  S      -0.891136      0.160410      3.769470
  C      -7.236954     -5.083456      3.132798
  C      -8.334798     -5.986103      3.220766
  C      -9.565135     -5.618807      3.749024
  C      -9.737830     -4.321488      4.225967
  F     -10.931248     -3.973494      4.777170
  C      -8.723659     -3.394076      4.161888
  C      -7.475670     -3.740669      3.601558
  C      -6.419681     -2.769550      3.517115
  O      -5.202054     -3.137827      3.306270
  C      -6.607421     -1.327066      3.628567
  F      -5.465869     -0.723448      4.086120
  S      -7.875470     -0.393301      3.187202
  C      -1.905318     -5.309496      5.727130
  C      -0.568149     -5.729945      5.993180
  C       0.157433     -5.275950      7.076311
  C      -0.444865     -4.378621      7.962564
  F       0.283651     -3.898967      9.004971
  C      -1.739216     -3.960961      7.790610
  C      -2.512768     -4.418912      6.694514
  C      -3.872783     -3.963495      6.576954
  O      -4.551731     -3.993899      5.491089
  C      -4.656104     -3.439631      7.715707
  F      -5.660675     -2.636781      7.269622
  S      -4.577515     -3.806696      9.301411
  H      -3.763751     -3.140018     -0.857074
  H      -4.015557     -0.769125     -1.479219
  H      -3.256618      0.446927      2.560554
  H      -8.229315     -7.010577      2.876234
  H     -10.382914     -6.337716      3.811371
  H      -8.885896     -2.390582      4.548246
  H      -0.067706     -6.395111      5.294596
  H       1.191300     -5.586836      7.230542
  H      -2.160510     -3.247837      8.493887
  N      -5.038895     -6.377403      4.710038
  H      -4.593006     -6.615299      5.594783
  H      -6.056609     -6.397812      4.804258
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208161281134
  N      -3.341348     -4.066766      1.620809
  C      -2.946422     -4.988871      0.577683
  C      -2.488992     -6.245256      1.271119
  N      -3.545884     -6.665585      2.223739
  C      -4.708394     -7.178201      1.446457
  C      -6.018092     -6.851514      2.113810
  N      -6.018479     -5.476717      2.605788
  Mo     -4.177017     -4.892898      3.641245
  N      -2.553339     -5.793559      4.621218
  C      -2.024112     -7.054885      4.087357
  C      -3.018021     -7.695790      3.143779
  H      -1.807069     -7.760138      4.906623
  H      -1.065157     -6.881710      3.566394
  H      -3.871016     -8.092646      3.705362
  H      -2.542284     -8.507474      2.566734
  H      -6.816212     -6.985133      1.363281
  H      -6.216989     -7.568556      2.931284
  H      -4.685605     -6.713620      0.455913
  H      -4.599455     -8.265485      1.304021
  H      -2.117786     -4.581267     -0.024851
  H      -3.770213     -5.203384     -0.129070
  H      -1.574898     -6.027764      1.835169
  H      -2.281156     -7.064221      0.560911
  C      -3.392003     -2.767780      1.259474
  C      -3.614860     -2.375194     -0.098416
  C      -3.769979     -1.053533     -0.454642
  C      -3.660028     -0.057107      0.529589
  F      -3.875571      1.233378      0.165598
  C      -3.348218     -0.354209      1.830743
  C      -3.165397     -1.702879      2.214565
  C      -2.589641     -2.083875      3.467086
  O      -2.688083     -3.257307      3.946770
  C      -1.699357     -1.172109      4.236828
  F      -1.526813     -1.644160      5.497116
  S      -0.903127      0.165721      3.772598
  C      -7.238851     -5.083021      3.129611
  C      -8.337647     -5.985089      3.212229
  C      -9.570076     -5.617745      3.735495
  C      -9.743605     -4.320803      4.212998
  F     -10.939334     -3.971938      4.758815
  C      -8.728219     -3.394400      4.155005
  C      -7.477997     -3.740737      3.599755
  C      -6.420480     -2.770301      3.521077
  O      -5.202358     -3.140784      3.313830
  C      -6.605952     -1.328829      3.635745
  F      -5.461834     -0.727218      4.090843
  S      -7.874706     -0.390911      3.203755
  C      -1.903646     -5.310819      5.727392
  C      -0.566413     -5.733206      5.990762
  C       0.163212     -5.278170      7.070605
  C      -0.434665     -4.377364      7.956421
  F       0.297839     -3.896669      8.995532
  C      -1.728457     -3.957316      7.786999
  C      -2.506637     -4.416974      6.694718
  C      -3.866435     -3.961032      6.580489
  O      -4.549601     -3.996448      5.497859
  C      -4.645821     -3.432782      7.720445
  F      -5.651916     -2.631976      7.274789
  S      -4.561267     -3.792660      9.307447
  H      -3.761973     -3.142281     -0.856466
  H      -4.017008     -0.771473     -1.479039
  H      -3.268216      0.445782      2.562096
  H      -8.230950     -7.009403      2.867722
  H     -10.388667     -6.336048      3.793664
  H      -8.891465     -2.391299      4.542017
  H      -0.068967     -6.400410      5.292042
  H       1.197098     -5.590195      7.222335
  H      -2.146055     -3.241063      8.489239
  N      -5.042445     -6.378117      4.710984
  H      -4.593243     -6.618751      5.594018
  H      -6.059675     -6.394466      4.810599
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208174126574
  N      -3.342626     -4.067498      1.623152
  C      -2.939555     -4.988507      0.581946
  C      -2.486144     -6.245437      1.277100
  N      -3.546976     -6.665065      2.225813
  C      -4.707847     -7.173535      1.443862
  C      -6.017771     -6.849948      2.111426
  N      -6.019496     -5.476395      2.606145
  Mo     -4.179630     -4.892549      3.642951
  N      -2.555771     -5.795945      4.622796
  C      -2.029902     -7.059754      4.091488
  C      -3.023574     -7.697715      3.145600
  H      -1.817331     -7.764915      4.912055
  H      -1.069005     -6.890980      3.572778
  H      -3.878570     -8.093472      3.704848
  H      -2.548392     -8.509426      2.568125
  H      -6.815350     -6.983385      1.360299
  H      -6.216046     -7.568640      2.927670
  H      -4.683571     -6.702868      0.456208
  H      -4.599087     -8.259985      1.294815
  H      -2.106650     -4.579652     -0.013799
  H      -3.757383     -5.202785     -0.131826
  H      -1.573809     -6.028770      1.844294
  H      -2.276669     -7.064555      0.567583
  C      -3.393576     -2.768762      1.260798
  C      -3.613218     -2.377385     -0.097941
  C      -3.768453     -1.056153     -0.455604
  C      -3.661672     -0.058792      0.528013
  F      -3.877189      1.231200      0.162368
  C      -3.352716     -0.354606      1.830199
  C      -3.169531     -1.702845      2.215324
  C      -2.593992     -2.082898      3.468516
  O      -2.691550     -3.256583      3.947451
  C      -1.705146     -1.170121      4.239099
  F      -1.529671     -1.644695      5.497973
  S      -0.914231      0.171748      3.777793
  C      -7.240969     -5.083252      3.127463
  C      -8.340128     -5.985322      3.205628
  C      -9.573907     -5.618942      3.726380
  C      -9.748095     -4.323040      4.206419
  F     -10.945093     -3.974644      4.749909
  C      -8.732044     -3.397021      4.153540
  C      -7.480691     -3.741989      3.600305
  C      -6.422665     -2.771454      3.525724
  O      -5.203595     -3.142251      3.321215
  C      -6.607591     -1.330626      3.642518
  F      -5.462177     -0.729897      4.096539
  S      -7.876353     -0.390158      3.214768
  C      -1.902954     -5.311573      5.726515
  C      -0.565729     -5.735814      5.988126
  C       0.167361     -5.279998      7.065148
  C      -0.426743     -4.375997      7.950483
  F       0.309034     -3.894554      8.986963
  C      -1.719847     -3.953657      7.782697
  C      -2.501995     -4.414727      6.693587
  C      -3.861648     -3.958121      6.582632
  O      -4.549066     -3.998235      5.503231
  C      -4.636534     -3.424756      7.723669
  F      -5.642508     -2.623681      7.278741
  S      -4.546832     -3.779442      9.311506
  H      -3.757883     -3.145126     -0.855842
  H      -4.013420     -0.775061     -1.480785
  H      -3.274652      0.446117      2.560946
  H      -8.232128     -7.009210      2.860170
  H     -10.392882     -6.337095      3.781095
  H      -8.895978     -2.395011      4.543078
  H      -0.070920     -6.404919      5.289353
  H       1.201145     -5.593317      7.215004
  H      -2.134199     -3.234137      8.483546
  N      -5.045181     -6.378395      4.711354
  H      -4.595961     -6.621447      5.593526
  H      -6.062518     -6.396989      4.809437
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208186575363
  N      -3.342697     -4.068658      1.626302
  C      -2.929124     -4.988202      0.587676
  C      -2.481217     -6.246099      1.284829
  N      -3.547533     -6.665074      2.227900
  C      -4.706689     -7.168316      1.440357
  C      -6.016957     -6.848267      2.108616
  N      -6.019789     -5.475455      2.605319
  Mo     -4.182536     -4.892569      3.644464
  N      -2.558147     -5.798901      4.623464
  C      -2.036985     -7.066457      4.096341
  C      -3.030353     -7.700784      3.147659
  H      -1.830577     -7.771034      4.919023
  H      -1.073531     -6.903822      3.580567
  H      -3.888132     -8.094333      3.704090
  H      -2.556261     -8.513146      2.570200
  H      -6.814342     -6.981998      1.357395
  H      -6.214017     -7.568268      2.924097
  H      -4.681111     -6.690096      0.456406
  H      -4.598020     -8.253692      1.283346
  H      -2.090635     -4.577525      0.001052
  H      -3.739104     -5.201762     -0.135124
  H      -1.571466     -6.031012      1.856687
  H      -2.269380     -7.065186      0.575983
  C      -3.395471     -2.770111      1.263054
  C      -3.611579     -2.379755     -0.096467
  C      -3.769336     -1.059026     -0.455020
  C      -3.668110     -0.060958      0.528447
  F      -3.885952      1.228264      0.161601
  C      -3.361763     -0.355492      1.831622
  C      -3.176066     -1.703063      2.217535
  C      -2.599384     -2.081844      3.470866
  O      -2.695284     -3.256037      3.948443
  C      -1.711784     -1.167552      4.241381
  F      -1.530668     -1.645390      5.498148
  S      -0.928955      0.179703      3.782411
  C      -7.242349     -5.083085      3.125094
  C      -8.341912     -5.984856      3.199355
  C      -9.576775     -5.619000      3.718115
  C      -9.751359     -4.323966      4.200221
  F     -10.949253     -3.975719      4.741820
  C      -8.734567     -3.398358      4.151456
  C      -7.482414     -3.742801      3.600189
  C      -6.424148     -2.772303      3.529310
  O      -5.203840     -3.143008      3.328344
  C      -6.609253     -1.331990      3.646832
  F      -5.463304     -0.731087      4.100248
  S      -7.878151     -0.390708      3.220223
  C      -1.902115     -5.313143      5.724762
  C      -0.565264     -5.739994      5.984965
  C       0.171627     -5.283010      7.058747
  C      -0.418097     -4.374787      7.942945
  F       0.321397     -3.892120      8.976216
  C      -1.710449     -3.949965      7.776782
  C      -2.496694     -4.412834      6.691188
  C      -3.856287     -3.955536      6.583832
  O      -4.548503     -4.000210      5.507944
  C      -4.625837     -3.416173      7.725888
  F      -5.629077     -2.611303      7.282109
  S      -4.532803     -3.769178      9.313825
  H      -3.752004     -3.147904     -0.854781
  H      -4.012296     -0.779010     -1.480980
  H      -3.286972      0.445751      2.562153
  H      -8.233211     -7.008246      2.852549
  H     -10.396261     -6.336801      3.769667
  H      -8.898910     -2.397147      4.542948
  H      -0.073744     -6.412242      5.286868
  H       1.205004     -5.598415      7.207058
  H      -2.121301     -3.226735      8.475892
  N      -5.048642     -6.378298      4.711438
  H      -4.600721     -6.622836      5.593474
  H      -6.066011     -6.396477      4.808535
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208196723626
  N      -3.341830     -4.069688      1.629398
  C      -2.917065     -4.987712      0.593803
  C      -2.474924     -6.246344      1.293320
  N      -3.547527     -6.664669      2.229433
  C      -4.704734     -7.161469      1.435267
  C      -6.015758     -6.845197      2.103536
  N      -6.019435     -5.473267      2.603074
  Mo     -4.185233     -4.892502      3.645669
  N      -2.560235     -5.801530      4.623792
  C      -2.045346     -7.074007      4.101878
  C      -3.038295     -7.703869      3.149653
  H      -1.846716     -7.777749      4.927208
  H      -1.078829     -6.919024      3.589640
  H      -3.899693     -8.094103      3.702733
  H      -2.565760     -8.517657      2.572920
  H      -6.812637     -6.978177      1.351733
  H      -6.212317     -7.566962      2.917614
  H      -4.677299     -6.674717      0.455557
  H      -4.596203     -8.245620      1.269726
  H      -2.072799     -4.574934      0.016938
  H      -3.718672     -5.200662     -0.138331
  H      -1.568583     -6.032974      1.871068
  H      -2.259852     -7.065285      0.585257
  C      -3.397351     -2.771491      1.265075
  C      -3.610107     -2.382489     -0.095229
  C      -3.771652     -1.062376     -0.454684
  C      -3.676939     -0.063592      0.528699
  F      -3.898853      1.224612      0.160810
  C      -3.372397     -0.356546      1.832725
  C      -3.182734     -1.703250      2.219381
  C      -2.604052     -2.080766      3.472363
  O      -2.698184     -3.255366      3.949211
  C      -1.716483     -1.165127      4.241326
  F      -1.528558     -1.645668      5.496023
  S      -0.941781      0.186973      3.783049
  C      -7.242912     -5.082432      3.122852
  C      -8.342103     -5.984588      3.194737
  C      -9.577531     -5.619896      3.713256
  C      -9.752772     -4.325790      4.197448
  F     -10.950946     -3.978724      4.739056
  C      -8.736091     -3.399719      4.150942
  C      -7.483624     -3.743124      3.599938
  C      -6.425536     -2.772376      3.532088
  O      -5.204005     -3.142811      3.334436
  C      -6.611135     -1.332409      3.650059
  F      -5.465847     -0.731189      4.105316
  S      -7.879743     -0.391098      3.222052
  C      -1.901286     -5.315153      5.723169
  C      -0.565236     -5.745164      5.982751
  C       0.174936     -5.286785      7.053618
  C      -0.410599     -4.373996      7.936066
  F       0.332344     -3.889875      8.966175
  C      -1.702291     -3.946876      7.771230
  C      -2.491762     -4.411371      6.688620
  C      -3.851293     -3.953330      6.584317
  O      -4.548103     -4.001564      5.511603
  C      -4.615680     -3.407960      7.727152
  F      -5.614513     -2.597202      7.284449
  S      -4.521506     -3.762002      9.314666
  H      -3.745538     -3.151231     -0.853886
  H      -4.012899     -0.783717     -1.481422
  H      -3.301837      0.445151      2.563169
  H      -8.232818     -7.007342      2.846155
  H     -10.396905     -6.337965      3.762880
  H      -8.900969     -2.399306      4.544220
  H      -0.077043     -6.421496      5.286263
  H       1.207608     -5.604855      7.201210
  H      -2.110191     -3.220577      8.468933
  N      -5.052619     -6.377325      4.711492
  H      -4.607847     -6.621819      5.594655
  H      -6.070322     -6.396287      4.804603
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208203638365
  N      -3.340537     -4.070699      1.631883
  C      -2.905255     -4.987249      0.599254
  C      -2.468750     -6.246590      1.300964
  N      -3.547208     -6.664351      2.230414
  C      -4.702920     -7.155426      1.430795
  C      -6.014681     -6.842238      2.099162
  N      -6.018788     -5.470739      2.600543
  Mo     -4.187156     -4.892581      3.646387
  N      -2.561809     -5.803714      4.624045
  C      -2.052989     -7.080819      4.106905
  C      -3.045332     -7.706500      3.151197
  H      -1.861808     -7.783702      4.934710
  H      -1.083658     -6.932947      3.598016
  H      -3.910053     -8.093694      3.701162
  H      -2.574153     -8.521750      2.575405
  H      -6.811305     -6.974290      1.346997
  H      -6.210967     -7.565407      2.912106
  H      -4.674284     -6.661450      0.454790
  H      -4.594412     -8.238521      1.258306
  H      -2.055762     -4.572515      0.031458
  H      -3.699138     -5.199545     -0.141277
  H      -1.565937     -6.034945      1.884705
  H      -2.250257     -7.065227      0.593545
  C      -3.399150     -2.772807      1.266844
  C      -3.609103     -2.384824     -0.094047
  C      -3.774994     -1.065276     -0.453885
  C      -3.686849     -0.066187      0.529808
  F      -3.913590      1.221028      0.161504
  C      -3.383517     -0.357854      1.834426
  C      -3.189324     -1.703767      2.221398
  C      -2.608223     -2.080303      3.473586
  O      -2.699344     -3.255551      3.949743
  C      -1.720940     -1.163107      4.240589
  F      -1.525704     -1.645782      5.493373
  S      -0.954622      0.193782      3.782327
  C      -7.242885     -5.081316      3.120852
  C      -8.341333     -5.984184      3.191614
  C      -9.577191     -5.620528      3.710063
  C      -9.753430     -4.326876      4.194958
  F     -10.951918     -3.981047      4.736501
  C      -8.737335     -3.399970      4.149312
  C      -7.484451     -3.742621      3.598716
  C      -6.426522     -2.771768      3.533522
  O      -5.204157     -3.142334      3.338883
  C      -6.612260     -1.332053      3.652181
  F      -5.468204     -0.730946      4.110847
  S      -7.880135     -0.390931      3.221490
  C      -1.900196     -5.317350      5.721854
  C      -0.565179     -5.750650      5.981057
  C       0.177787     -5.290839      7.049413
  C      -0.403877     -4.373652      7.929871
  F       0.342160     -3.888097      8.957044
  C      -1.695043     -3.944427      7.766294
  C      -2.487042     -4.410305      6.686210
  C      -3.846441     -3.951653      6.584251
  O      -4.547233     -4.002831      5.514197
  C      -4.606599     -3.401287      7.727609
  F      -5.601699     -2.585611      7.285631
  S      -4.512031     -3.756377      9.314749
  H      -3.739323     -3.154012     -0.853179
  H      -4.014710     -0.787682     -1.481260
  H      -3.317544      0.443990      2.565136
  H      -8.231551     -7.006479      2.841786
  H     -10.396129     -6.339147      3.758766
  H      -8.902956     -2.399866      4.543042
  H      -0.080115     -6.431280      5.286582
  H       1.209643     -5.611681      7.196685
  H      -2.100481     -3.215910      8.463154
  N      -5.056781     -6.376168      4.711249
  H      -4.615053     -6.619980      5.595975
  H      -6.074715     -6.393996      4.801711
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208209213325
  N      -3.339391     -4.071700      1.633922
  C      -2.895185     -4.986903      0.603773
  C      -2.463342     -6.246708      1.307334
  N      -3.546673     -6.663854      2.231042
  C      -4.701044     -7.149542      1.426659
  C      -6.013515     -6.839107      2.094735
  N      -6.018033     -5.468388      2.598731
  Mo     -4.187967     -4.892770      3.647067
  N      -2.562782     -5.805390      4.624696
  C      -2.059613     -7.086604      4.111482
  C      -3.051251     -7.708441      3.152376
  H      -1.875321     -7.788864      4.941350
  H      -1.087743     -6.945013      3.605754
  H      -3.918873     -8.093263      3.699412
  H      -2.581005     -8.524894      2.577494
  H      -6.809597     -6.969425      1.341733
  H      -6.210221     -7.564130      2.905927
  H      -4.671153     -6.649042      0.454021
  H      -4.592659     -8.231676      1.248034
  H      -2.041536     -4.570441      0.043486
  H      -3.682660     -5.198843     -0.143582
  H      -1.563658     -6.036504      1.896306
  H      -2.241803     -7.065031      0.600459
  C      -3.400860     -2.774127      1.268214
  C      -3.609208     -2.387108     -0.093071
  C      -3.779188     -1.068097     -0.453158
  C      -3.696469     -0.068832      0.530849
  F      -3.927895      1.217487      0.162405
  C      -3.393563     -0.359319      1.835816
  C      -3.194845     -1.704536      2.222935
  C      -2.611137     -2.080299      3.474086
  O      -2.699007     -3.256093      3.950145
  C      -1.723976     -1.161665      4.238857
  F      -1.521781     -1.645716      5.490064
  S      -0.965023      0.199309      3.780144
  C      -7.242679     -5.080141      3.119319
  C      -8.340437     -5.983783      3.189250
  C      -9.576770     -5.620987      3.707285
  C      -9.754153     -4.327551      4.192249
  F     -10.953195     -3.982845      4.733205
  C      -8.738742     -3.399840      4.147265
  C      -7.485208     -3.741849      3.597512
  C      -6.427292     -2.770954      3.534813
  O      -5.204526     -3.141833      3.342342
  C      -6.612839     -1.331435      3.654824
  F      -5.469910     -0.730947      4.116920
  S      -7.880066     -0.390294      3.222379
  C      -1.898946     -5.319508      5.721398
  C      -0.565073     -5.756051      5.980580
  C       0.180126     -5.294879      7.046889
  C      -0.398089     -4.373491      7.925125
  F       0.350566     -3.886511      8.949707
  C      -1.688720     -3.942153      7.762432
  C      -2.482801     -4.409356      6.684566
  C      -3.842036     -3.950092      6.584223
  O      -4.546089     -4.003896      5.516352
  C      -4.598972     -3.395606      7.727866
  F      -5.592170     -2.577504      7.286010
  S      -4.503419     -3.749293      9.315191
  H      -3.735138     -3.156796     -0.852429
  H      -4.018041     -0.791419     -1.480972
  H      -3.331680      0.442583      2.566814
  H      -8.230189     -7.005762      2.838681
  H     -10.395215     -6.340210      3.755334
  H      -8.905183     -2.399791      4.540786
  H      -0.082648     -6.440677      5.288230
  H       1.211165     -5.618343      7.194154
  H      -2.091947     -3.211706      8.458564
  N      -5.060072     -6.375027      4.711341
  H      -4.620804     -6.618822      5.597357
  H      -6.078279     -6.393113      4.798846
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208213550507
  N      -3.338797     -4.072652      1.635494
  C      -2.886939     -4.986567      0.607354
  C      -2.459162     -6.246888      1.312348
  N      -3.546374     -6.663424      2.231565
  C      -4.699777     -7.144951      1.423774
  C      -6.012610     -6.836702      2.092011
  N      -6.017472     -5.466550      2.597740
  Mo     -4.188135     -4.893040      3.647676
  N      -2.563755     -5.806831      4.625656
  C      -2.064978     -7.091132      4.115228
  C      -3.055808     -7.709841      3.153166
  H      -1.886393     -7.793051      4.946609
  H      -1.091019     -6.954358      3.612302
  H      -3.925542     -8.093397      3.697713
  H      -2.585880     -8.526875      2.578807
  H      -6.808449     -6.965721      1.338529
  H      -6.209485     -7.563216      2.901861
  H      -4.669263     -6.639370      0.453814
  H      -4.591498     -8.226307      1.240310
  H      -2.029898     -4.568650      0.053373
  H      -3.669011     -5.198174     -0.145680
  H      -1.562003     -6.037854      1.905534
  H      -2.235158     -7.064949      0.605925
  C      -3.402495     -2.775318      1.269331
  C      -3.609614     -2.388962     -0.092237
  C      -3.782888     -1.070391     -0.452378
  C      -3.704584     -0.071123      0.532014
  F      -3.939775      1.214496      0.163595
  C      -3.402146     -0.360727      1.837252
  C      -3.199660     -1.705427      2.224354
  C      -2.613641     -2.080616      3.474515
  O      -2.697752     -3.257046      3.950340
  C      -1.727151     -1.160510      4.237664
  F      -1.518639     -1.645840      5.487391
  S      -0.975096      0.204483      3.779148
  C      -7.242624     -5.079032      3.117823
  C      -8.339749     -5.983474      3.186814
  C      -9.576850     -5.621387      3.703507
  C      -9.755601     -4.327963      4.187948
  F     -10.955621     -3.984052      4.727266
  C      -8.740769     -3.399623      4.144091
  C      -7.486257     -3.740996      3.595968
  C      -6.428061     -2.770152      3.536096
  O      -5.205245     -3.141578      3.345297
  C      -6.612872     -1.330823      3.658368
  F      -5.470875     -0.731838      4.124429
  S      -7.878891     -0.388640      3.224655
  C      -1.897768     -5.321442      5.721313
  C      -0.565034     -5.761170      5.980416
  C       0.182283     -5.298868      7.044857
  C      -0.392571     -4.373492      7.920950
  F       0.358522     -3.885328      8.943182
  C      -1.682544     -3.939758      7.758947
  C      -2.478746     -4.408177      6.683273
  C      -3.837746     -3.948295      6.584208
  O      -4.544512     -4.005002      5.518266
  C      -4.592071     -3.390416      7.728041
  F      -5.585849     -2.573056      7.285952
  S      -4.493715     -3.739591      9.316190
  H      -3.732045     -3.159066     -0.851744
  H      -4.021027     -0.794295     -1.480502
  H      -3.343709      0.441151      2.568547
  H      -8.228724     -7.005371      2.836244
  H     -10.394818     -6.341193      3.750815
  H      -8.908161     -2.399517      4.537048
  H      -0.084998     -6.449337      5.289954
  H       1.212556     -5.624791      7.192039
  H      -2.083429     -3.207254      8.454253
  N      -5.062901     -6.374129      4.711341
  H      -4.624979     -6.618303      5.598143
  H      -6.081204     -6.391670      4.797810
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208216749486
  N      -3.338814     -4.073457      1.636829
  C      -2.881555     -4.986319      0.609934
  C      -2.456374     -6.246960      1.315877
  N      -3.546179     -6.662974      2.232148
  C      -4.698740     -7.141385      1.421772
  C      -6.011694     -6.834985      2.090210
  N      -6.017043     -5.465598      2.597874
  Mo     -4.187645     -4.893390      3.648489
  N      -2.564463     -5.807995      4.626743
  C      -2.068673     -7.094333      4.117987
  C      -3.058860     -7.710771      3.153711
  H      -1.894279     -7.796207      4.950293
  H      -1.093170     -6.960812      3.617292
  H      -3.929941     -8.093912      3.696372
  H      -2.588840     -8.527843      2.579446
  H      -6.807272     -6.962960      1.336259
  H      -6.208592     -7.562991      2.898727
  H      -4.667607     -6.631859      0.453886
  H      -4.590618     -8.222099      1.234371
  H      -2.022320     -4.567255      0.060276
  H      -3.659846     -5.197877     -0.147021
  H      -1.560839     -6.038498      1.911718
  H      -2.230783     -7.064959      0.609902
  C      -3.404018     -2.776281      1.270260
  C      -3.610864     -2.390431     -0.091432
  C      -3.786358     -1.072184     -0.451617
  C      -3.710587     -0.072872      0.532948
  F      -3.948207      1.212281      0.164522
  C      -3.408176     -0.361813      1.838325
  C      -3.203055     -1.706173      2.225348
  C      -2.615028     -2.080884      3.474667
  O      -2.696350     -3.257657      3.950542
  C      -1.728789     -1.159687      4.236499
  F      -1.515059     -1.646162      5.484914
  S      -0.982056      0.208453      3.778354
  C      -7.242737     -5.078406      3.116851
  C      -8.339678     -5.983241      3.184634
  C      -9.577673     -5.621412      3.699329
  C      -9.757533     -4.327858      4.183006
  F     -10.958694     -3.984031      4.719936
  C      -8.742825     -3.399393      4.140771
  C      -7.487255     -3.740506      3.594908
  C      -6.428652     -2.769744      3.537530
  O      -5.205977     -3.141497      3.347621
  C      -6.612867     -1.330596      3.662128
  F      -5.471168     -0.732980      4.130482
  S      -7.878101     -0.387225      3.228553
  C      -1.896869     -5.322963      5.721698
  C      -0.565054     -5.765275      5.980847
  C       0.183949     -5.302197      7.043826
  C      -0.388172     -4.373534      7.918105
  F       0.364818     -3.884430      8.938504
  C      -1.677456     -3.937573      7.756372
  C      -2.475583     -4.407100      6.682632
  C      -3.834424     -3.946665      6.584480
  O      -4.542961     -4.005833      5.519901
  C      -4.586925     -3.386350      7.728402
  F      -5.582974     -2.571912      7.285868
  S      -4.484701     -3.729238      9.317739
  H      -3.731370     -3.160940     -0.850838
  H      -4.024469     -0.796450     -1.479839
  H      -3.351726      0.440120      2.569708
  H      -8.227910     -7.005228      2.834609
  H     -10.395477     -6.341464      3.745661
  H      -8.910970     -2.399130      4.533054
  H      -0.086764     -6.455984      5.291757
  H       1.213629     -5.630023      7.190927
  H      -2.076183     -3.202875      8.450573
  N      -5.064425     -6.373692      4.711736
  H      -4.626787     -6.618939      5.598573
  H      -6.082789     -6.391993      4.797435
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670622-is8r/orca E -7543.208219111613
  N      -3.339210     -4.073965      1.637784
  C      -2.878243     -4.986066      0.611706
  C      -2.454764     -6.246974      1.318297
  N      -3.546273     -6.662637      2.232807
  C      -4.698238     -7.139372      1.420823
  C      -6.011082     -6.834213      2.089782
  N      -6.016804     -5.465219      2.598247
  Mo     -4.187185     -4.893674      3.649249
  N      -2.565362     -5.809011      4.627633
  C      -2.071101     -7.096416      4.119757
  C      -3.060828     -7.711448      3.154107
  H      -1.899310     -7.798364      4.952553
  H      -1.094618     -6.964692      3.620619
  H      -3.932632     -8.094601      3.695555
  H      -2.590583     -8.528245      2.579623
  H      -6.806746     -6.962100      1.335895
  H      -6.207423     -7.562991      2.897781
  H      -4.666836     -6.627525      0.454181
  H      -4.590178     -8.219663      1.230895
  H      -2.017524     -4.566210      0.065020
  H      -3.653874     -5.197587     -0.147974
  H      -1.560202     -6.038640      1.915665
  H      -2.228213     -7.065090      0.612797
  C      -3.405228     -2.776860      1.270969
  C      -3.611814     -2.391264     -0.090804
  C      -3.788568     -1.073214     -0.450990
  C      -3.714329     -0.073859      0.533662
  F      -3.953246      1.211013      0.165156
  C      -3.412079     -0.362408      1.839179
  C      -3.205446     -1.706576      2.226085
  C      -2.615973     -2.080925      3.474858
  O      -2.695286     -3.257960      3.950477
  C      -1.729901     -1.158954      4.236057
  F      -1.512284     -1.646814      5.483227
  S      -0.987316      0.211770      3.778808
  C      -7.242956     -5.078121      3.115937
  C      -8.339817     -5.983177      3.182612
  C      -9.578674     -5.621490      3.695293
  C      -9.759409     -4.327813      4.178308
  F     -10.961566     -3.983755      4.712946
  C      -8.744590     -3.399423      4.137798
  C      -7.488145     -3.740308      3.593959
  C      -6.429112     -2.769617      3.538738
  O      -5.206573     -3.141536      3.349373
  C      -6.612749     -1.330601      3.665431
  F      -5.471164     -0.734396      4.135905
  S      -7.876870     -0.385572      3.231918
  C      -1.896465     -5.323987      5.721978
  C      -0.565263     -5.768163      5.981018
  C       0.185185     -5.304687      7.042814
  C      -0.384787     -4.373632      7.915904
  F       0.369688     -3.883959      8.934934
  C      -1.673474     -3.935845      7.754329
  C      -2.473277     -4.406157      6.682179
  C      -3.832026     -3.945287      6.584776
  O      -4.541492     -4.006380      5.521001
  C      -4.583242     -3.383396      7.728718
  F      -5.582298     -2.572775      7.285841
  S      -4.476698     -3.720016      9.319214
  H      -3.731232     -3.162054     -0.850103
  H      -4.026706     -0.797598     -1.479236
  H      -3.356723      0.439612      2.570540
  H      -8.227213     -7.005364      2.833406
  H     -10.396426     -6.341651      3.740696
  H      -8.913329     -2.399127      4.529750
  H      -0.088301     -6.460557      5.292729
  H       1.214451     -5.633893      7.189702
  H      -2.070391     -3.199148      8.447432
  N      -5.065557     -6.373514      4.712007
  H      -4.627677     -6.619436      5.598596
  H      -6.083872     -6.391833      4.797974
