78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.510939667853
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.547272603638
  N      -2.623922     -3.538968      2.930526
  C      -1.895924     -4.302428      1.925576
  C      -2.089645     -5.798842      2.173299
  N      -3.487198     -6.076377      2.550663
  C      -4.355799     -6.126142      1.356433
  C      -5.784920     -5.756645      1.746305
  N      -5.758273     -4.632295      2.676590
  Mo     -4.136399     -4.478407      3.848513
  N      -3.863041     -5.898780      5.321858
  C      -3.144787     -7.053616      4.793864
  C      -3.593438     -7.309252      3.353625
  H      -3.354905     -7.969567      5.373324
  H      -2.046786     -6.899120      4.819844
  H      -4.651357     -7.596448      3.381991
  H      -3.009192     -8.129470      2.910138
  H      -6.349280     -5.499918      0.833008
  H      -6.290333     -6.633755      2.195327
  H      -3.988655     -5.370781      0.652428
  H      -4.321105     -7.113791      0.871509
  H      -0.815527     -4.084552      1.956047
  H      -2.248481     -4.033536      0.908858
  H      -1.450867     -6.086988      3.015527
  H      -1.790756     -6.384005      1.291504
  C      -5.633009     -0.171140      1.379966
  C      -4.232392     -0.777536      1.379742
  N      -3.981221     -1.535982      2.606097
  C      -2.610428     -2.102553      2.692339
  C      -1.846111     -1.324432      3.800541
  C      -0.339641     -1.316244      3.595695
  F       0.161437     -2.623185      3.646070
  C      -7.509924     -0.698216      4.550376
  C      -7.995883     -2.063846      4.072505
  N      -6.889211     -2.776986      3.462125
  C      -7.070021     -4.152202      3.038058
  C      -7.694984     -5.090251      4.141902
  C      -6.742603     -5.029059      5.307010
  F      -6.617087     -6.245024      5.980478
  C      -0.555984     -3.385105      7.529321
  C      -0.950483     -4.234714      6.315910
  N      -2.391824     -4.192841      6.033273
  C      -3.310426     -5.284243      6.498352
  C      -2.739662     -6.239404      7.562017
  C      -3.873306     -7.037928      8.192486
  F      -3.349519     -8.053226      8.980357
  H      -5.849661      0.264965      0.401194
  H      -5.709631      0.613310      2.140977
  H      -6.371215     -0.942150      1.612139
  H      -3.484446      0.026277      1.312130
  H      -4.110033     -1.415329      0.480440
  H      -4.601360     -2.350853      2.602235
  H      -2.080294     -1.895798      1.739993
  H      -2.080326     -1.784855      4.768687
  H      -2.202673     -0.288177      3.805854
  H      -0.061250     -0.918378      2.609714
  H       0.174099     -0.759076      4.390114
  H      -7.120360     -0.117341      3.706545
  H      -6.705959     -0.822621      5.283634
  H      -8.331952     -0.148832      5.015007
  H      -8.795841     -1.934121      3.327825
  H      -8.437782     -2.599276      4.935602
  H      -6.092474     -2.789367      4.102465
  H      -7.753234     -4.160610      2.165269
  H      -8.716574     -4.778948      4.379638
  H      -7.734363     -6.117365      3.762484
  H      -5.743911     -4.819950      4.810924
  H      -6.996227     -4.286005      6.075890
  H      -0.883302     -2.351628      7.384630
  H       0.529694     -3.399806      7.651082
  H      -1.018647     -3.763659      8.444400
  H      -0.436429     -3.835985      5.433351
  H      -0.600079     -5.266233      6.460974
  H      -2.545874     -4.271171      5.017127
  H      -4.150232     -4.766557      7.005214
  H      -2.016049     -6.943367      7.136349
  H      -2.233649     -5.656207      8.338485
  H      -4.494102     -6.406864      8.843557
  H      -4.507582     -7.504518      7.426701
  N      -3.693291     -3.147298      5.418434
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.577355218506
  N      -2.619865     -3.540323      2.932450
  C      -1.901464     -4.307303      1.913412
  C      -2.090319     -5.803364      2.152652
  N      -3.489484     -6.092181      2.538581
  C      -4.375017     -6.135360      1.348229
  C      -5.798575     -5.769988      1.756726
  N      -5.768860     -4.642811      2.695942
  Mo     -4.137471     -4.486317      3.866535
  N      -3.842306     -5.934451      5.316736
  C      -3.118669     -7.087444      4.774955
  C      -3.583323     -7.335866      3.340466
  H      -3.321814     -8.011922      5.348368
  H      -2.019473     -6.933539      4.795033
  H      -4.642750     -7.627652      3.374881
  H      -3.000651     -8.152816      2.881898
  H      -6.369941     -5.507570      0.847412
  H      -6.303104     -6.650959      2.203916
  H      -4.013395     -5.373628      0.644818
  H      -4.342212     -7.122169      0.853529
  H      -0.819283     -4.090808      1.937991
  H      -2.260258     -4.032987      0.899239
  H      -1.444515     -6.098537      2.990657
  H      -1.797302     -6.385637      1.263408
  C      -5.599979     -0.138871      1.381656
  C      -4.200205     -0.750225      1.357679
  N      -3.951928     -1.503133      2.589659
  C      -2.586164     -2.092272      2.681253
  C      -1.805992     -1.314019      3.771569
  C      -0.300677     -1.316053      3.569168
  F       0.218944     -2.632549      3.632395
  C      -7.535735     -0.674140      4.519014
  C      -8.028225     -2.049719      4.069221
  N      -6.916962     -2.771906      3.470450
  C      -7.094381     -4.160713      3.061324
  C      -7.721461     -5.092998      4.169935
  C      -6.786531     -5.040212      5.353861
  F      -6.684852     -6.260765      6.035784
  C      -0.601940     -3.340207      7.576537
  C      -0.954483     -4.196517      6.355886
  N      -2.396896     -4.208502      6.050418
  C      -3.301657     -5.323928      6.503335
  C      -2.717049     -6.268415      7.564745
  C      -3.837598     -7.089978      8.184214
  F      -3.293838     -8.107813      8.984847
  H      -5.836604      0.302646      0.403776
  H      -5.671336      0.645055      2.150565
  H      -6.339258     -0.913244      1.623648
  H      -3.441522      0.046281      1.279249
  H      -4.094134     -1.388614      0.453314
  H      -4.594058     -2.302714      2.596704
  H      -2.058135     -1.910751      1.721055
  H      -2.053466     -1.758785      4.747388
  H      -2.151025     -0.270206      3.763488
  H      -0.020375     -0.926023      2.576665
  H       0.212691     -0.745698      4.358523
  H      -7.140713     -0.107790      3.660704
  H      -6.728205     -0.784371      5.256540
  H      -8.356451     -0.106589      4.976971
  H      -8.831079     -1.934309      3.320707
  H      -8.474330     -2.571599      4.942696
  H      -6.108945     -2.768060      4.117341
  H      -7.774744     -4.174655      2.186628
  H      -8.746364     -4.772045      4.397383
  H      -7.761436     -6.125560      3.794228
  H      -5.780265     -4.837471      4.870243
  H      -7.035607     -4.291503      6.118041
  H      -0.960392     -2.312859      7.431455
  H       0.487084     -3.319182      7.715393
  H      -1.064228     -3.736329      8.490353
  H      -0.444117     -3.778144      5.478675
  H      -0.580364     -5.222881      6.497103
  H      -2.517071     -4.277738      5.031441
  H      -4.153006     -4.820679      6.998215
  H      -1.973054     -6.958695      7.141531
  H      -2.225498     -5.674869      8.347558
  H      -4.477070     -6.469111      8.830869
  H      -4.458082     -7.566520      7.410250
  N      -3.769063     -3.156010      5.390958
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.606953913262
  N      -2.620570     -3.541546      2.930638
  C      -1.909883     -4.310432      1.900476
  C      -2.091951     -5.807038      2.132761
  N      -3.490703     -6.106438      2.526966
  C      -4.392014     -6.144298      1.344243
  C      -5.811108     -5.782294      1.771356
  N      -5.779737     -4.652858      2.715747
  Mo     -4.138828     -4.491266      3.880252
  N      -3.820818     -5.961610      5.307539
  C      -3.093037     -7.112148      4.756272
  C      -3.571777     -7.357249      3.327684
  H      -3.288927     -8.041630      5.326492
  H      -1.993885     -6.957011      4.771062
  H      -4.631250     -7.653242      3.368475
  H      -2.991047     -8.170722      2.856779
  H      -6.390418     -5.516057      0.867350
  H      -6.312658     -6.665718      2.218821
  H      -4.037088     -5.377939      0.640605
  H      -4.361135     -7.129534      0.842814
  H      -0.827169     -4.092573      1.919896
  H      -2.274674     -4.032246      0.889219
  H      -1.440143     -6.107227      2.966270
  H      -1.803484     -6.385983      1.237948
  C      -5.565013     -0.098372      1.387714
  C      -4.169508     -0.719621      1.346504
  N      -3.930422     -1.477229      2.578363
  C      -2.572061     -2.086931      2.673229
  C      -1.777952     -1.319251      3.754035
  C      -0.275200     -1.334595      3.554096
  F       0.250074     -2.660466      3.620194
  C      -7.557066     -0.658526      4.484832
  C      -8.053226     -2.043008      4.064049
  N      -6.938538     -2.773845      3.477871
  C      -7.114395     -4.172268      3.084801
  C      -7.741955     -5.097131      4.197378
  C      -6.821285     -5.048469      5.394997
  F      -6.738135     -6.270952      6.085393
  C      -0.648186     -3.299569      7.612225
  C      -0.957067     -4.164772      6.388006
  N      -2.397165     -4.221058      6.058328
  C      -3.289498     -5.352110      6.501053
  C      -2.693899     -6.284243      7.562790
  C      -3.802540     -7.123771      8.175000
  F      -3.242421     -8.139180      8.987505
  H      -5.811969      0.355283      0.414581
  H      -5.632257      0.678596      2.167571
  H      -6.308453     -0.873121      1.628639
  H      -3.399086      0.067471      1.267937
  H      -4.075693     -1.351898      0.434703
  H      -4.592169     -2.261267      2.587824
  H      -2.045282     -1.921775      1.708830
  H      -2.037614     -1.755887      4.732433
  H      -2.108894     -0.268885      3.741974
  H       0.009079     -0.947459      2.559860
  H       0.240766     -0.762415      4.342035
  H      -7.157903     -0.108799      3.613984
  H      -6.747782     -0.753209      5.225758
  H      -8.375922     -0.075267      4.933243
  H      -8.857049     -1.942783      3.312051
  H      -8.502488     -2.549738      4.946957
  H      -6.124320     -2.754959      4.126728
  H      -7.792139     -4.193168      2.208923
  H      -8.768636     -4.768783      4.416043
  H      -7.782419     -6.133688      3.826617
  H      -5.810987     -4.852090      4.924495
  H      -7.067060     -4.294194      6.154162
  H      -1.033182     -2.280372      7.461048
  H       0.439958     -3.246073      7.771288
  H      -1.113299     -3.707063      8.522908
  H      -0.447024     -3.733422      5.515871
  H      -0.560478     -5.184659      6.532409
  H      -2.486825     -4.281583      5.039601
  H      -4.152341     -4.859898      6.983650
  H      -1.933252     -6.962376      7.143790
  H      -2.215499     -5.680459      8.348366
  H      -4.457795     -6.512670      8.816575
  H      -4.410804     -7.611790      7.397315
  N      -3.851304     -3.174765      5.344245
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.636616293924
  N      -2.619762     -3.542367      2.928097
  C      -1.916440     -4.312350      1.888039
  C      -2.091953     -5.809849      2.113508
  N      -3.489719     -6.117689      2.515034
  C      -4.405416     -6.148805      1.341229
  C      -5.820308     -5.787651      1.786113
  N      -5.787024     -4.656844      2.734686
  Mo     -4.137337     -4.492648      3.891816
  N      -3.798835     -5.983128      5.295363
  C      -3.068761     -7.131704      4.736834
  C      -3.560122     -7.374076      3.313768
  H      -3.258977     -8.064585      5.304734
  H      -1.969879     -6.976171      4.747286
  H      -4.619448     -7.672739      3.360521
  H      -2.982454     -8.184764      2.831869
  H      -6.406838     -5.517054      0.887651
  H      -6.319518     -6.672661      2.233752
  H      -4.056290     -5.378670      0.637605
  H      -4.377798     -7.131979      0.833788
  H      -0.833679     -4.092451      1.902597
  H      -2.287046     -4.030709      0.879874
  H      -1.434968     -6.115087      2.942363
  H      -1.807684     -6.385111      1.213719
  C      -5.538348     -0.075703      1.390332
  C      -4.145298     -0.701425      1.337740
  N      -3.913677     -1.462269      2.569654
  C      -2.561082     -2.084407      2.666394
  C      -1.754834     -1.325756      3.738547
  C      -0.255167     -1.349439      3.537935
  F       0.276369     -2.681369      3.604075
  C      -7.578411     -0.643985      4.459606
  C      -8.072746     -2.036143      4.060997
  N      -6.953302     -2.771767      3.486498
  C      -7.127983     -4.177240      3.106855
  C      -7.757526     -5.093907      4.222191
  C      -6.850491     -5.049471      5.431843
  F      -6.786278     -6.272847      6.130169
  C      -0.693723     -3.270379      7.649284
  C      -0.957669     -4.142718      6.421779
  N      -2.392592     -4.233662      6.063875
  C      -3.275685     -5.374851      6.495370
  C      -2.673056     -6.295562      7.558971
  C      -3.771976     -7.149569      8.164464
  F      -3.199893     -8.161041      8.988260
  H      -5.793317      0.387523      0.421670
  H      -5.606032      0.694282      2.179004
  H      -6.283451     -0.852504      1.628249
  H      -3.367133      0.079322      1.260569
  H      -4.058573     -1.327894      0.420139
  H      -4.589839     -2.234356      2.581232
  H      -2.037359     -1.931542      1.698093
  H      -2.022477     -1.756164      4.718866
  H      -2.075135     -0.270729      3.724827
  H       0.030044     -0.963510      2.542601
  H       0.263694     -0.775893      4.323680
  H      -7.175763     -0.106582      3.580793
  H      -6.769192     -0.723942      5.204363
  H      -8.397583     -0.050582      4.898527
  H      -8.875896     -1.950128      3.305114
  H      -8.524814     -2.531603      4.950224
  H      -6.136134     -2.739349      4.136155
  H      -7.802894     -4.204026      2.229679
  H      -8.785014     -4.757818      4.432103
  H      -7.799826     -6.133580      3.856372
  H      -5.836858     -4.860889      4.975041
  H      -7.092823     -4.289553      6.186018
  H      -1.099202     -2.258914      7.489240
  H       0.390869     -3.189704      7.832910
  H      -1.167042     -3.686158      8.554160
  H      -0.442661     -3.702381      5.556498
  H      -0.542925     -5.156618      6.573061
  H      -2.453578     -4.284949      5.046241
  H      -4.149667     -4.891399      6.965036
  H      -1.898185     -6.963200      7.145363
  H      -2.207174     -5.682754      8.346503
  H      -4.441438     -6.547184      8.800178
  H      -4.368809     -7.648258      7.384150
  N      -3.928071     -3.201949      5.288695
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.665584417517
  N      -2.617796     -3.544074      2.923213
  C      -1.921750     -4.313095      1.875017
  C      -2.090955     -5.811877      2.094064
  N      -3.486345     -6.124502      2.501947
  C      -4.414527     -6.146920      1.339639
  C      -5.825531     -5.782605      1.801445
  N      -5.789121     -4.651885      2.751820
  Mo     -4.131981     -4.488541      3.899033
  N      -3.775822     -5.994803      5.278378
  C      -3.046441     -7.141867      4.716112
  C      -3.548948     -7.383292      3.298119
  H      -3.232885     -8.075285      5.283785
  H      -1.948154     -6.987131      4.722932
  H      -4.607657     -7.682382      3.350854
  H      -2.976173     -8.192308      2.807351
  H      -6.418427     -5.507032      0.909022
  H      -6.323459     -6.667490      2.249534
  H      -4.069862     -5.374655      0.636112
  H      -4.392509     -7.127266      0.827603
  H      -0.839717     -4.090086      1.885061
  H      -2.297965     -4.028371      0.870348
  H      -1.429970     -6.122190      2.917767
  H      -1.810585     -6.383113      1.190378
  C      -5.522703     -0.079615      1.386108
  C      -4.129492     -0.702696      1.334287
  N      -3.904647     -1.466178      2.565888
  C      -2.555331     -2.088487      2.662508
  C      -1.739682     -1.338454      3.729448
  C      -0.243599     -1.364664      3.524896
  F       0.291382     -2.697511      3.586155
  C      -7.602478     -0.631653      4.449094
  C      -8.083854     -2.030620      4.060620
  N      -6.956935     -2.763880      3.496202
  C      -7.131122     -4.172040      3.125843
  C      -7.765305     -5.078495      4.242398
  C      -6.871177     -5.037907      5.461631
  F      -6.826506     -6.259985      6.167154
  C      -0.737635     -3.253907      7.687827
  C      -0.954539     -4.131171      6.457008
  N      -2.380780     -4.243163      6.065499
  C      -3.258773     -5.387632      6.484394
  C      -2.653946     -6.299815      7.550728
  C      -3.746279     -7.164095      8.150273
  F      -3.168708     -8.169305      8.981906
  H      -5.779452      0.389613      0.421039
  H      -5.598794      0.682865      2.180303
  H      -6.266627     -0.860400      1.615780
  H      -3.349314      0.076358      1.263123
  H      -4.040497     -1.323556      0.413243
  H      -4.587779     -2.232197      2.577566
  H      -2.036360     -1.941195      1.691202
  H      -2.010285     -1.766465      4.710042
  H      -2.053524     -0.281250      3.718640
  H       0.039557     -0.976864      2.530316
  H       0.278549     -0.792226      4.308350
  H      -7.197860     -0.098264      3.570149
  H      -6.796739     -0.697618      5.198955
  H      -8.426474     -0.038636      4.879040
  H      -8.883412     -1.957934      3.299808
  H      -8.537702     -2.522084      4.951097
  H      -6.142889     -2.720432      4.144596
  H      -7.802716     -4.203299      2.247064
  H      -8.791949     -4.734019      4.443419
  H      -7.811636     -6.119854      3.881926
  H      -5.855571     -4.859662      5.019683
  H      -7.109634     -4.271596      6.210341
  H      -1.155256     -2.249266      7.515792
  H       0.339794     -3.153455      7.902014
  H      -1.226713     -3.674390      8.582144
  H      -0.427002     -3.686725      5.601441
  H      -0.527751     -5.139929      6.619697
  H      -2.415383     -4.285783      5.049377
  H      -4.143143     -4.909740      6.941441
  H      -1.868750     -6.959033      7.142889
  H      -2.198959     -5.680627      8.339213
  H      -4.427167     -6.569531      8.780216
  H      -4.333543     -7.671777      7.369080
  N      -3.994207     -3.234574      5.222052
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.690461172612
  N      -2.617470     -3.546853      2.914761
  C      -1.928099     -4.313772      1.861228
  C      -2.089164     -5.813903      2.076509
  N      -3.479860     -6.129962      2.490688
  C      -4.420249     -6.143383      1.342433
  C      -5.827944     -5.774125      1.819493
  N      -5.789468     -4.643430      2.768172
  Mo     -4.125582     -4.480324      3.903208
  N      -3.751412     -5.995352      5.261496
  C      -3.024428     -7.141424      4.699160
  C      -3.535804     -7.387109      3.285671
  H      -3.207940     -8.072230      5.270712
  H      -1.926747     -6.986905      4.702753
  H      -4.593540     -7.686195      3.345063
  H      -2.968147     -8.196106      2.789562
  H      -6.426623     -5.495208      0.932502
  H      -6.324622     -6.657885      2.269340
  H      -4.079898     -5.370558      0.637897
  H      -4.405805     -7.121265      0.827477
  H      -0.847499     -4.085538      1.866694
  H      -2.310249     -4.027539      0.859882
  H      -1.424195     -6.127023      2.895133
  H      -1.811283     -6.381386      1.170003
  C      -5.516587     -0.091414      1.372570
  C      -4.122022     -0.709719      1.330687
  N      -3.903372     -1.477903      2.560307
  C      -2.555537     -2.095392      2.657139
  C      -1.734095     -1.352381      3.723981
  C      -0.240400     -1.378792      3.515699
  F       0.292700     -2.709463      3.571384
  C      -7.631307     -0.619832      4.441010
  C      -8.093620     -2.025394      4.057775
  N      -6.957739     -2.753334      3.504807
  C      -7.129255     -4.162681      3.141868
  C      -7.769808     -5.058459      4.259054
  C      -6.888131     -5.018663      5.486819
  F      -6.862188     -6.236952      6.199607
  C      -0.763780     -3.250733      7.729872
  C      -0.939803     -4.130372      6.495774
  N      -2.355861     -4.248081      6.071596
  C      -3.235731     -5.390715      6.475967
  C      -2.636740     -6.307533      7.540070
  C      -3.729158     -7.176940      8.130610
  F      -3.155425     -8.182350      8.960335
  H      -5.768577      0.382657      0.410004
  H      -5.605102      0.663147      2.171059
  H      -6.259292     -0.876199      1.589101
  H      -3.343113      0.070543      1.269674
  H      -4.024345     -1.325046      0.407529
  H      -4.589342     -2.240753      2.569383
  H      -2.040519     -1.949779      1.683848
  H      -2.005245     -1.779237      4.704154
  H      -2.044047     -0.294277      3.717815
  H       0.040667     -0.988238      2.522596
  H       0.284688     -0.808746      4.297735
  H      -7.224584     -0.087379      3.564847
  H      -6.831778     -0.671776      5.197656
  H      -8.463189     -0.032595      4.860611
  H      -8.887151     -1.966458      3.290555
  H      -8.549480     -2.515378      4.947076
  H      -6.151211     -2.698712      4.152923
  H      -7.796706     -4.199118      2.260397
  H      -8.795380     -4.707196      4.450401
  H      -7.819996     -6.100931      3.904444
  H      -5.869683     -4.851312      5.061620
  H      -7.125186     -4.245037      6.228679
  H      -1.185630     -2.250591      7.546038
  H       0.305267     -3.139005      7.974670
  H      -1.271899     -3.673326      8.611377
  H      -0.395883     -3.685318      5.650938
  H      -0.506117     -5.134799      6.671335
  H      -2.370252     -4.283132      5.053614
  H      -4.126849     -4.914930      6.925257
  H      -1.848087     -6.962004      7.132998
  H      -2.186822     -5.691343      8.332407
  H      -4.415453     -6.588821      8.759616
  H      -4.311974     -7.684595      7.346751
  N      -4.051720     -3.261323      5.156561
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.709613592512
  N      -2.621408     -3.549836      2.903167
  C      -1.937963     -4.314610      1.846396
  C      -2.087673     -5.815896      2.061647
  N      -3.471514     -6.137102      2.483333
  C      -4.425953     -6.142908      1.351055
  C      -5.830635     -5.769808      1.842249
  N      -5.792594     -4.637523      2.786100
  Mo     -4.121800     -4.470010      3.907433
  N      -3.725485     -5.985941      5.249349
  C      -3.000714     -7.131889      4.689551
  C      -3.519566     -7.389061      3.280617
  H      -3.180162     -8.057385      5.269925
  H      -1.903629     -6.975603      4.688953
  H      -4.575950     -7.689698      3.348274
  H      -2.955880     -8.199713      2.783037
  H      -6.435277     -5.490906      0.959558
  H      -6.324765     -6.652495      2.295675
  H      -4.091244     -5.370587      0.643634
  H      -4.420480     -7.119329      0.834414
  H      -0.859267     -4.078679      1.846510
  H      -2.326963     -4.029142      0.847933
  H      -1.417408     -6.128167      2.875505
  H      -1.810485     -6.380252      1.153010
  C      -5.512182     -0.094575      1.347805
  C      -4.116188     -0.708841      1.321635
  N      -3.906924     -1.486015      2.546968
  C      -2.560456     -2.100536      2.647978
  C      -1.738066     -1.364081      3.720073
  C      -0.244554     -1.392020      3.513954
  F       0.282609     -2.720641      3.567633
  C      -7.667778     -0.606571      4.421441
  C      -8.110207     -2.019720      4.047451
  N      -6.964682     -2.743679      3.510247
  C      -7.129802     -4.155566      3.157085
  C      -7.777229     -5.040780      4.275438
  C      -6.908949     -4.997617      5.512643
  F      -6.901665     -6.210469      6.233941
  C      -0.762411     -3.260750      7.776337
  C      -0.910803     -4.137212      6.536812
  N      -2.317606     -4.247565      6.087692
  C      -3.205839     -5.386555      6.475112
  C      -2.618209     -6.324579      7.526677
  C      -3.716342     -7.196141      8.103088
  F      -3.152336     -8.213568      8.918456
  H      -5.752951      0.387044      0.387391
  H      -5.615765      0.649996      2.152508
  H      -6.255429     -0.883080      1.544739
  H      -3.339348      0.073749      1.276085
  H      -4.004912     -1.317006      0.395862
  H      -4.595889     -2.245303      2.549326
  H      -2.045822     -1.956128      1.674435
  H      -2.012565     -1.788867      4.699415
  H      -2.044211     -0.305029      3.717218
  H       0.038497     -0.999349      2.522815
  H       0.280695     -0.824283      4.296950
  H      -7.257528     -0.078071      3.546067
  H      -6.875989     -0.642340      5.186387
  H      -8.508766     -0.024608      4.827252
  H      -8.896375     -1.977220      3.272497
  H      -8.569375     -2.505365      4.936442
  H      -6.166861     -2.674767      4.160748
  H      -7.792175     -4.200018      2.271915
  H      -8.802777     -4.685439      4.455617
  H      -7.829380     -6.084773      3.927525
  H      -5.885110     -4.840254      5.107547
  H      -7.148866     -4.215432      6.245132
  H      -1.183344     -2.261855      7.586806
  H       0.299817     -3.145713      8.045754
  H      -1.287294     -3.686504      8.645422
  H      -0.352130     -3.691069      5.701976
  H      -0.473392     -5.138840      6.720425
  H      -2.319290     -4.275454      5.065209
  H      -4.098478     -4.911512      6.924940
  H      -1.832679     -6.976403      7.111231
  H      -2.165845     -5.723358      8.327959
  H      -4.401462     -6.614549      8.738952
  H      -4.300711     -7.691324      7.312639
  N      -4.105734     -3.268443      5.109466
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.724859378305
  N      -2.629557     -3.552230      2.889890
  C      -1.951253     -4.314662      1.830953
  C      -2.087426     -5.816702      2.049206
  N      -3.463003     -6.145146      2.479644
  C      -4.432743     -6.145330      1.364103
  C      -5.834122     -5.770477      1.868402
  N      -5.797867     -4.635208      2.805394
  Mo     -4.120801     -4.458335      3.912158
  N      -3.699168     -5.967578      5.242255
  C      -2.976375     -7.114869      4.686916
  C      -3.502060     -7.389121      3.282990
  H      -3.150469     -8.032912      5.279883
  H      -1.880025     -6.955502      4.680425
  H      -4.556707     -7.692684      3.360295
  H      -2.941095     -8.202884      2.787643
  H      -6.445010     -5.494847      0.989003
  H      -6.324239     -6.652390      2.326849
  H      -4.104917     -5.374349      0.652302
  H      -4.437319     -7.121047      0.846621
  H      -0.874755     -4.069412      1.824753
  H      -2.347938     -4.031855      0.835085
  H      -1.410501     -6.124768      2.858517
  H      -1.809662     -6.378578      1.139032
  C      -5.505800     -0.089137      1.315127
  C      -4.108605     -0.699833      1.309210
  N      -3.913484     -1.490199      2.527998
  C      -2.568894     -2.103370      2.637113
  C      -1.750430     -1.374002      3.718309
  C      -0.255546     -1.405335      3.519968
  F       0.263219     -2.732968      3.574126
  C      -7.710821     -0.593766      4.390160
  C      -8.132814     -2.015522      4.029576
  N      -6.976775     -2.736339      3.512075
  C      -7.132806     -4.151620      3.171649
  C      -7.787246     -5.026518      4.291464
  C      -6.933921     -4.976829      5.539025
  F      -6.946112     -6.183511      6.269769
  C      -0.736607     -3.284771      7.824054
  C      -0.872400     -4.150775      6.575461
  N      -2.271912     -4.242380      6.110340
  C      -3.172559     -5.376128      6.479888
  C      -2.597988     -6.345156      7.510675
  C      -3.704571     -7.217338      8.069938
  F      -3.152195     -8.254303      8.862292
  H      -5.729392      0.403706      0.357319
  H      -5.627206      0.642575      2.128207
  H      -6.251040     -0.881201      1.485589
  H      -3.334586      0.085928      1.284856
  H      -3.978767     -1.298378      0.379969
  H      -4.605924     -2.245656      2.519564
  H      -2.050792     -1.959800      1.665390
  H      -2.031897     -1.796393      4.696075
  H      -2.052351     -0.313815      3.717616
  H       0.033369     -1.010814      2.531574
  H       0.267111     -0.840118      4.306235
  H      -7.296025     -0.072164      3.513818
  H      -6.928034     -0.610983      5.164425
  H      -8.561903     -0.016542      4.779128
  H      -8.910663     -1.992045      3.246068
  H      -8.596410     -2.494256      4.919285
  H      -6.187748     -2.650820      4.166851
  H      -7.789511     -4.206580      2.282389
  H      -8.813835     -4.669623      4.459361
  H      -7.839483     -6.072368      3.950647
  H      -5.902618     -4.827978      5.157718
  H      -7.180798     -4.185363      6.259802
  H      -1.151574     -2.283396      7.637155
  H       0.321270     -3.175365      8.110770
  H      -1.275084     -3.715615      8.681549
  H      -0.301436     -3.702049      5.750110
  H      -0.435565     -5.152484      6.759529
  H      -2.266701     -4.262968      5.083990
  H      -4.062333     -4.901856      6.937016
  H      -1.819525     -6.994404      7.080029
  H      -2.138072     -5.766860      8.323886
  H      -4.384216     -6.642971      8.717976
  H      -4.294154     -7.691522      7.270545
  N      -4.156701     -3.252724      5.085460
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5531.406050608511
  N      -2.641229     -3.553530      2.875676
  C      -1.967146     -4.312943      1.814314
  C      -2.088523     -5.815498      2.036842
  N      -3.455124     -6.153409      2.477373
  C      -4.440614     -6.150212      1.378465
  C      -5.837849     -5.776258      1.895530
  N      -5.803102     -4.637142      2.825169
  Mo     -4.120971     -4.446700      3.916452
  N      -3.672484     -5.943105      5.237842
  C      -2.952056     -7.093943      4.688176
  C      -3.484510     -7.387750      3.289855
  H      -3.120047     -8.003351      5.295478
  H      -1.856535     -6.931241      4.673970
  H      -4.537231     -7.694933      3.377750
  H      -2.925186     -8.205774      2.799746
  H      -6.455560     -5.506472      1.018871
  H      -6.322331     -6.657971      2.360008
  H      -4.121055     -5.380879      0.661315
  H      -4.455930     -7.125664      0.860394
  H      -0.893023     -4.057518      1.800722
  H      -2.372479     -4.033836      0.821098
  H      -1.403406     -6.116757      2.841448
  H      -1.809626     -6.375108      1.125271
  C      -5.496469     -0.074047      1.283221
  C      -4.099064     -0.682975      1.297923
  N      -3.921659     -1.490297      2.507659
  C      -2.579849     -2.103770      2.626613
  C      -1.768441     -1.382781      3.718748
  C      -0.271679     -1.420894      3.531312
  F       0.235630     -2.749844      3.586364
  C      -7.756282     -0.583906      4.349628
  C      -8.158043     -2.014971      4.006199
  N      -6.991010     -2.732805      3.510683
  C      -7.136657     -4.151821      3.185831
  C      -7.797300     -5.017260      4.307427
  C      -6.960200     -4.959047      5.565690
  F      -6.992320     -6.159808      6.306169
  C      -0.696028     -3.320111      7.868987
  C      -0.830246     -4.171094      6.609074
  N      -2.223811     -4.235521      6.132173
  C      -3.139033     -5.361112      6.485693
  C      -2.578129     -6.361181      7.495074
  C      -3.694556     -7.231613      8.037566
  F      -3.154503     -8.288871      8.806833
  H      -5.699460      0.433888      0.329407
  H      -5.635468      0.642464      2.106423
  H      -6.245404     -0.868443      1.422843
  H      -3.327914      0.105742      1.298608
  H      -3.948575     -1.269375      0.364126
  H      -4.618026     -2.241707      2.485680
  H      -2.055090     -1.959947      1.658556
  H      -2.059435     -1.803413      4.694069
  H      -2.064979     -0.321010      3.720101
  H       0.025818     -1.024511      2.546310
  H       0.247547     -0.859456      4.322541
  H      -7.337036     -0.071432      3.470614
  H      -6.982741     -0.580574      5.133056
  H      -8.617855     -0.011015      4.720187
  H      -8.927603     -2.012407      3.214391
  H      -8.626169     -2.484897      4.897927
  H      -6.209673     -2.629443      4.170244
  H      -7.788034     -4.219020      2.292938
  H      -8.825905     -4.661172      4.462889
  H      -7.847768     -6.065230      3.973546
  H      -5.920328     -4.816830      5.211464
  H      -7.217484     -4.158744      6.273572
  H      -1.099038     -2.312844      7.689532
  H       0.359385     -3.225119      8.168680
  H      -1.247969     -3.755371      8.715356
  H      -0.246184     -3.720380      5.793904
  H      -0.400098     -5.176251      6.788961
  H      -2.213813     -4.248570      5.104894
  H      -4.023880     -4.887586      6.951666
  H      -1.807564     -7.008249      7.048867
  H      -2.109599     -5.807050      8.320116
  H      -4.367614     -6.662818      8.697316
  H      -4.289814     -7.682981      7.229115
  N      -4.204439     -3.228116      5.071908
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.746952836371
  N      -2.657995     -3.544487      2.869101
  C      -1.980617     -4.300267      1.808044
  C      -2.086237     -5.802518      2.030455
  N      -3.445051     -6.149775      2.476018
  C      -4.444234     -6.133109      1.392631
  C      -5.840126     -5.770147      1.923666
  N      -5.811237     -4.636334      2.856915
  Mo     -4.121577     -4.436680      3.930666
  N      -3.646324     -5.927385      5.236554
  C      -2.928942     -7.078500      4.684776
  C      -3.467330     -7.380343      3.289185
  H      -3.091999     -7.983627      5.299485
  H      -1.834144     -6.913357      4.664548
  H      -4.518570     -7.690385      3.384307
  H      -2.910040     -8.199507      2.798882
  H      -6.464242     -5.499502      1.051662
  H      -6.316487     -6.657818      2.384916
  H      -4.133324     -5.357168      0.678985
  H      -4.466717     -7.102795      0.863989
  H      -0.909477     -4.031753      1.791170
  H      -2.391123     -4.025416      0.816005
  H      -1.395218     -6.099315      2.831364
  H      -1.804381     -6.357143      1.116554
  C      -5.486960     -0.081903      1.183259
  C      -4.088218     -0.682731      1.248976
  N      -3.941507     -1.487933      2.463926
  C      -2.601793     -2.095250      2.612805
  C      -1.809802     -1.369592      3.715956
  C      -0.309578     -1.412771      3.553662
  F       0.189120     -2.741472      3.627588
  C      -7.778682     -0.567068      4.329266
  C      -8.170264     -2.004548      4.003977
  N      -6.997699     -2.726195      3.528462
  C      -7.141353     -4.147019      3.213977
  C      -7.808227     -5.006972      4.333664
  C      -6.983717     -4.953214      5.600540
  F      -7.036015     -6.154280      6.340083
  C      -0.652437     -3.373395      7.919341
  C      -0.787318     -4.205408      6.646080
  N      -2.175721     -4.242019      6.160551
  C      -3.105511     -5.360344      6.496687
  C      -2.559648     -6.392577      7.482474
  C      -3.688385     -7.255262      8.012248
  F      -3.163721     -8.333721      8.758542
  H      -5.657020      0.425703      0.223394
  H      -5.659028      0.631317      2.002491
  H      -6.237207     -0.879635      1.292711
  H      -3.323927      0.112095      1.273116
  H      -3.901192     -1.270755      0.322802
  H      -4.638557     -2.238273      2.430435
  H      -2.062531     -1.957599      1.652105
  H      -2.118326     -1.779481      4.690093
  H      -2.103436     -0.307006      3.705806
  H       0.004726     -1.024118      2.570825
  H       0.197709     -0.845979      4.348818
  H      -7.352425     -0.066759      3.447242
  H      -7.013634     -0.547958      5.120583
  H      -8.646299      0.007202      4.682054
  H      -8.932286     -2.017494      3.205130
  H      -8.644789     -2.462835      4.898090
  H      -6.221854     -2.611957      4.191565
  H      -7.788335     -4.219676      2.317813
  H      -8.836993     -4.648691      4.481747
  H      -7.861815     -6.054621      3.999815
  H      -5.935774     -4.815147      5.272741
  H      -7.248211     -4.150098      6.303262
  H      -1.043820     -2.359854      7.751251
  H       0.400952     -3.293854      8.229848
  H      -1.216101     -3.815175      8.754345
  H      -0.192187     -3.750004      5.841462
  H      -0.363428     -5.214544      6.817435
  H      -2.162565     -4.242315      5.132594
  H      -3.984805     -4.887951      6.973082
  H      -1.800750     -7.040395      7.019156
  H      -2.078594     -5.864324      8.317313
  H      -4.350631     -6.688342      8.684605
  H      -4.293158     -7.681884      7.197333
  N      -4.248756     -3.214175      5.077433
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.758550479937
  N      -2.676739     -3.535371      2.854848
  C      -2.001344     -4.287738      1.788880
  C      -2.086444     -5.789215      2.015027
  N      -3.434221     -6.149922      2.473549
  C      -4.448881     -6.129512      1.408271
  C      -5.842860     -5.779250      1.952780
  N      -5.820667     -4.644832      2.882797
  Mo     -4.123878     -4.428862      3.939077
  N      -3.620259     -5.906112      5.236632
  C      -2.903380     -7.059334      4.686597
  C      -3.445164     -7.373496      3.294313
  H      -3.059607     -7.958760      5.310961
  H      -1.809706     -6.889371      4.659638
  H      -4.494137     -7.688833      3.397946
  H      -2.887079     -8.194548      2.808213
  H      -6.474708     -5.515776      1.083935
  H      -6.308278     -6.671338      2.416708
  H      -4.149856     -5.351240      0.692297
  H      -4.478719     -7.097040      0.875322
  H      -0.933839     -4.004472      1.761291
  H      -2.424048     -4.019260      0.800374
  H      -1.384144     -6.077432      2.809193
  H      -1.804454     -6.339764      1.098465
  C      -5.475662     -0.061211      1.133839
  C      -4.079158     -0.662111      1.227049
  N      -3.954924     -1.478319      2.436489
  C      -2.618592     -2.085004      2.599740
  C      -1.835447     -1.363179      3.710808
  C      -0.333316     -1.415910      3.561918
  F       0.154335     -2.747221      3.643233
  C      -7.807462     -0.557443      4.278129
  C      -8.190029     -2.003562      3.983074
  N      -7.012246     -2.729748      3.530075
  C      -7.149195     -4.154940      3.236533
  C      -7.818354     -5.007598      4.358852
  C      -7.009088     -4.947363      5.635264
  F      -7.081074     -6.144517      6.381641
  C      -0.603963     -3.429150      7.966290
  C      -0.744604     -4.241872      6.680127
  N      -2.127831     -4.245719      6.184805
  C      -3.074983     -5.352908      6.507821
  C      -2.546214     -6.411536      7.476288
  C      -3.688611     -7.265426      7.991574
  F      -3.181225     -8.361656      8.722155
  H      -5.620689      0.457649      0.176073
  H      -5.666091      0.641588      1.957742
  H      -6.230358     -0.858566      1.213353
  H      -3.318239      0.134931      1.274346
  H      -3.868498     -1.242707      0.300976
  H      -4.655193     -2.225547      2.391599
  H      -2.070286     -1.949843      1.644225
  H      -2.154819     -1.767282      4.683578
  H      -2.122797     -0.298747      3.697512
  H      -0.008535     -1.030417      2.581149
  H       0.169872     -0.849803      4.360249
  H      -7.377601     -0.076096      3.387348
  H      -7.048108     -0.516073      5.074046
  H      -8.680187      0.020448      4.611693
  H      -8.947041     -2.037885      3.179930
  H      -8.668321     -2.444483      4.883934
  H      -6.239541     -2.598716      4.194099
  H      -7.793639     -4.239952      2.339139
  H      -8.849431     -4.651845      4.497459
  H      -7.869443     -6.056985      4.029862
  H      -5.953125     -4.813765      5.336705
  H      -7.285368     -4.137706      6.326612
  H      -0.977857     -2.407281      7.809581
  H       0.447918     -3.371670      8.286465
  H      -1.181742     -3.873550      8.790292
  H      -0.134819     -3.785159      5.887194
  H      -0.333418     -5.257527      6.842851
  H      -2.109496     -4.234460      5.158228
  H      -3.949088     -4.880268      6.992086
  H      -1.795222     -7.060017      7.002342
  H      -2.058128     -5.905992      8.321392
  H      -4.343589     -6.697973      8.670842
  H      -4.298514     -7.670709      7.169487
  N      -4.296433     -3.201316      5.075235
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.765400188395
  N      -2.689975     -3.523130      2.829263
  C      -2.021884     -4.277065      1.754656
  C      -2.090785     -5.777899      1.990764
  N      -3.428133     -6.152520      2.468579
  C      -4.456806     -6.139688      1.418044
  C      -5.846120     -5.803667      1.974728
  N      -5.825181     -4.662768      2.897393
  Mo     -4.122210     -4.422191      3.937802
  N      -3.593874     -5.877177      5.240520
  C      -2.883571     -7.040936      4.693457
  C      -3.430401     -7.365595      3.306880
  H      -3.035294     -7.934006      5.326585
  H      -1.790126     -6.870828      4.655651
  H      -4.478226     -7.682748      3.420197
  H      -2.871293     -8.192428      2.831378
  H      -6.487162     -5.555708      1.107623
  H      -6.298307     -6.698292      2.447616
  H      -4.171531     -5.363466      0.694520
  H      -4.494633     -7.108878      0.885797
  H      -0.957341     -3.984595      1.711373
  H      -2.459786     -4.016091      0.770550
  H      -1.374079     -6.053236      2.777471
  H      -1.812338     -6.329442      1.073131
  C      -5.462378     -0.015112      1.139138
  C      -4.066847     -0.617817      1.229552
  N      -3.953168     -1.460681      2.420411
  C      -2.619392     -2.070235      2.583844
  C      -1.841733     -1.354208      3.700191
  C      -0.337924     -1.417476      3.565529
  F       0.145645     -2.753461      3.653147
  C      -7.867926     -0.564663      4.208459
  C      -8.228531     -2.023010      3.945392
  N      -7.038358     -2.740240      3.513606
  C      -7.157044     -4.171161      3.247132
  C      -7.822576     -5.016587      4.376920
  C      -7.031628     -4.942934      5.664134
  F      -7.123627     -6.137813      6.417693
  C      -0.532854     -3.501953      8.000365
  C      -0.696873     -4.293978      6.702760
  N      -2.076984     -4.253228      6.196210
  C      -3.049107     -5.338133      6.515896
  C      -2.541597     -6.407024      7.487242
  C      -3.703219     -7.240445      7.993564
  F      -3.219740     -8.345411      8.732765
  H      -5.594114      0.531943      0.194367
  H      -5.657068      0.665661      1.980838
  H      -6.222387     -0.811013      1.185828
  H      -3.309447      0.181201      1.302172
  H      -3.843072     -1.176857      0.292633
  H      -4.656177     -2.205397      2.364802
  H      -2.061482     -1.932708      1.634342
  H      -2.170576     -1.756026      4.670930
  H      -2.122242     -0.287552      3.685128
  H      -0.002130     -1.033821      2.587482
  H       0.160123     -0.852697      4.368228
  H      -7.442947     -0.099339      3.306189
  H      -7.112215     -0.492434      5.006009
  H      -8.751265      0.008244      4.524960
  H      -8.983501     -2.085504      3.141163
  H      -8.703551     -2.452102      4.854666
  H      -6.267366     -2.586810      4.177891
  H      -7.802594     -4.275074      2.352200
  H      -8.858674     -4.669643      4.506799
  H      -7.864369     -6.069053      4.054186
  H      -5.967532     -4.811495      5.398743
  H      -7.326956     -4.128847      6.342617
  H      -0.872397     -2.465946      7.856128
  H       0.519716     -3.485234      8.323659
  H      -1.128789     -3.937782      8.816732
  H      -0.065880     -3.844396      5.922064
  H      -0.317980     -5.323799      6.853331
  H      -2.050804     -4.231595      5.175123
  H      -3.918026     -4.857375      7.000110
  H      -1.795726     -7.065543      7.019187
  H      -2.052178     -5.913237      8.339179
  H      -4.353334     -6.657651      8.664627
  H      -4.313962     -7.636194      7.167350
  N      -4.324057     -3.189590      5.062855
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.771099979616
  N      -2.708514     -3.512371      2.809926
  C      -2.043002     -4.261945      1.734334
  C      -2.092753     -5.761997      1.975240
  N      -3.420190     -6.147316      2.462845
  C      -4.462995     -6.133257      1.428241
  C      -5.848222     -5.813034      2.003422
  N      -5.827824     -4.674205      2.924500
  Mo     -4.118193     -4.413216      3.942051
  N      -3.561106     -5.853765      5.235867
  C      -2.857544     -7.018819      4.686997
  C      -3.412352     -7.352147      3.306050
  H      -3.002976     -7.907894      5.326022
  H      -1.764915     -6.845865      4.639967
  H      -4.457774     -7.673476      3.425639
  H      -2.852518     -8.180170      2.833739
  H      -6.502532     -5.572174      1.144361
  H      -6.285002     -6.712568      2.480636
  H      -4.192726     -5.352445      0.704216
  H      -4.504049     -7.098717      0.889563
  H      -0.983206     -3.955662      1.680269
  H      -2.493029     -4.009135      0.754007
  H      -1.366945     -6.027666      2.756718
  H      -1.814872     -6.312317      1.056754
  C      -5.453353     -0.008972      1.075323
  C      -4.056178     -0.599679      1.203811
  N      -3.968205     -1.458929      2.384278
  C      -2.636501     -2.062848      2.570364
  C      -1.874571     -1.351712      3.700524
  C      -0.369698     -1.425652      3.593831
  F       0.099142     -2.763593      3.692990
  C      -7.895834     -0.563832      4.180377
  C      -8.235741     -2.030558      3.939065
  N      -7.037963     -2.744716      3.522917
  C      -7.155156     -4.177190      3.271884
  C      -7.820521     -5.013750      4.404948
  C      -7.044557     -4.936910      5.700284
  F      -7.158104     -6.129044      6.456708
  C      -0.484895     -3.560538      8.038369
  C      -0.650820     -4.331301      6.728676
  N      -2.023735     -4.260041      6.211527
  C      -3.018377     -5.326807      6.516925
  C      -2.540931     -6.415236      7.481990
  C      -3.724489     -7.227858      7.970930
  F      -3.272858     -8.343633      8.709617
  H      -5.556464      0.556363      0.138527
  H      -5.683545      0.651632      1.922907
  H      -6.206764     -0.811339      1.076796
  H      -3.311426      0.206781      1.312393
  H      -3.794911     -1.141868      0.267164
  H      -4.667010     -2.204207      2.308256
  H      -2.062940     -1.924304      1.629911
  H      -2.223075     -1.749046      4.666099
  H      -2.146915     -0.283448      3.680030
  H      -0.012697     -1.046970      2.621922
  H       0.117819     -0.863397      4.404117
  H      -7.472554     -0.107969      3.274251
  H      -7.146385     -0.468541      4.980711
  H      -8.787816      0.002125      4.482217
  H      -8.986213     -2.114193      3.133229
  H      -8.709457     -2.450311      4.852695
  H      -6.270966     -2.579082      4.184727
  H      -7.800822     -4.292211      2.378238
  H      -8.858088     -4.670003      4.528114
  H      -7.860084     -6.066703      4.085613
  H      -5.974807     -4.808367      5.464252
  H      -7.351723     -4.118207      6.368045
  H      -0.805729     -2.517481      7.906265
  H       0.564505     -3.566877      8.369958
  H      -1.094626     -3.996813      8.843395
  H      -0.005981     -3.879891      5.960182
  H      -0.287646     -5.367953      6.866860
  H      -1.989603     -4.225405      5.188144
  H      -3.883248     -4.835928      6.999061
  H      -1.803442     -7.083802      7.016094
  H      -2.050565     -5.939889      8.342783
  H      -4.370259     -6.635384      8.637159
  H      -4.334771     -7.608441      7.137526
  N      -4.353086     -3.181497      5.056096
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.775914511642
  N      -2.723242     -3.499479      2.780959
  C      -2.065417     -4.249150      1.700961
  C      -2.097242     -5.747751      1.952790
  N      -3.414272     -6.145587      2.456876
  C      -4.468955     -6.143421      1.435449
  C      -5.848767     -5.839461      2.026524
  N      -5.827107     -4.695649      2.939367
  Mo     -4.112404     -4.405702      3.936621
  N      -3.530730     -5.824209      5.235367
  C      -2.836756     -6.997214      4.689411
  C      -3.397126     -7.339926      3.314358
  H      -2.978722     -7.881756      5.335107
  H      -1.744215     -6.824742      4.632983
  H      -4.440976     -7.664290      3.440397
  H      -2.834947     -8.172512      2.851653
  H      -6.517470     -5.615168      1.173870
  H      -6.267770     -6.741554      2.515386
  H      -4.215508     -5.363222      0.704692
  H      -4.510424     -7.110377      0.897698
  H      -1.009106     -3.933369      1.630745
  H      -2.530645     -4.006591      0.724731
  H      -1.359103     -5.999016      2.727895
  H      -1.822323     -6.301151      1.034833
  C      -5.444553      0.031273      1.071932
  C      -4.046123     -0.555684      1.204428
  N      -3.969376     -1.443259      2.363294
  C      -2.639917     -2.049779      2.554032
  C      -1.884630     -1.347838      3.692929
  C      -0.379936     -1.437571      3.601465
  F       0.075132     -2.782157      3.701400
  C      -7.941555     -0.578145      4.129775
  C      -8.258127     -2.054356      3.915666
  N      -7.050191     -2.759069      3.513117
  C      -7.155352     -4.195886      3.284839
  C      -7.815680     -5.025010      4.425846
  C      -7.057042     -4.933903      5.730564
  F      -7.189551     -6.122814      6.492684
  C      -0.423653     -3.627305      8.068173
  C      -0.603990     -4.377049      6.748029
  N      -1.971582     -4.267268      6.220268
  C      -2.994404     -5.307766      6.517960
  C      -2.551005     -6.404831      7.491254
  C      -3.759490     -7.190497      7.963419
  F      -3.344085     -8.311282      8.718413
  H      -5.534086      0.626481      0.151829
  H      -5.688828      0.665874      1.935716
  H      -6.196035     -0.772466      1.034667
  H      -3.309065      0.253598      1.343902
  H      -3.765875     -1.071772      0.258162
  H      -4.667457     -2.187671      2.270977
  H      -2.054817     -1.906252      1.620749
  H      -2.246043     -1.744860      4.653879
  H      -2.146174     -0.276478      3.672742
  H      -0.008425     -1.060576      2.633977
  H       0.105160     -0.882481      4.418378
  H      -7.526361     -0.132749      3.214144
  H      -7.194359     -0.454941      4.928679
  H      -8.843432     -0.021046      4.420154
  H      -9.008165     -2.163318      3.112025
  H      -8.725300     -2.464854      4.837155
  H      -6.283913     -2.576054      4.173422
  H      -7.803905     -4.328450      2.395487
  H      -8.858001     -4.691927      4.542111
  H      -7.844878     -6.080803      4.113092
  H      -5.981601     -4.805192      5.524952
  H      -7.383400     -4.111424      6.384922
  H      -0.714222     -2.573700      7.947867
  H       0.624146     -3.668653      8.403074
  H      -1.049282     -4.055267      8.865839
  H       0.058749     -3.931198      5.991832
  H      -0.269415     -5.425057      6.872528
  H      -1.927059     -4.221585      5.199282
  H      -3.853797     -4.800521      6.992538
  H      -1.819212     -7.089380      7.039442
  H      -2.064950     -5.939527      8.360208
  H      -4.404219     -6.579154      8.613837
  H      -4.364131     -7.564299      7.122521
  N      -4.371187     -3.168391      5.042195
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.779920322683
  N      -2.741301     -3.487781      2.757537
  C      -2.085247     -4.235530      1.677554
  C      -2.099963     -5.733141      1.936285
  N      -3.409327     -6.140686      2.449399
  C      -4.475973     -6.143847      1.440244
  C      -5.850935     -5.856789      2.050765
  N      -5.828038     -4.712978      2.962171
  Mo     -4.107074     -4.396545      3.935728
  N      -3.498009     -5.802524      5.229554
  C      -2.812501     -6.978903      4.682558
  C      -3.381398     -7.329183      3.312506
  H      -2.950109     -7.860820      5.332624
  H      -1.720172     -6.806388      4.617968
  H      -4.422724     -7.658794      3.444341
  H      -2.817664     -8.162734      2.852742
  H      -6.536179     -5.642538      1.208688
  H      -6.250710     -6.763719      2.546857
  H      -4.240183     -5.358731      0.708800
  H      -4.513849     -7.108358      0.897438
  H      -1.032819     -3.909540      1.596232
  H      -2.560787     -4.002849      0.703651
  H      -1.354617     -5.973064      2.708101
  H      -1.824623     -6.288161      1.019189
  C      -5.433911      0.048187      1.016981
  C      -4.033678     -0.526016      1.182025
  N      -3.979135     -1.432469      2.326366
  C      -2.652989     -2.038270      2.538442
  C      -1.916028     -1.340866      3.692734
  C      -0.410561     -1.443718      3.632106
  F       0.029497     -2.791896      3.742928
  C      -7.965498     -0.585540      4.106401
  C      -8.266220     -2.067471      3.913476
  N      -7.052286     -2.768508      3.521665
  C      -7.154269     -4.207255      3.306378
  C      -7.812040     -5.029636      4.452385
  C      -7.067732     -4.931768      5.765643
  F      -7.218847     -6.118356      6.529166
  C      -0.372714     -3.687405      8.098198
  C      -0.557115     -4.417999      6.768169
  N      -1.917713     -4.277924      6.232143
  C      -2.966051     -5.294811      6.516495
  C      -2.559792     -6.403921      7.493067
  C      -3.791685     -7.163302      7.947069
  F      -3.412092     -8.288349      8.713284
  H      -5.500487      0.664443      0.109057
  H      -5.713120      0.660089      1.886510
  H      -6.174170     -0.762294      0.935449
  H      -3.311121      0.289643      1.356494
  H      -3.718687     -1.021979      0.235872
  H      -4.673324     -2.176852      2.211563
  H      -2.051209     -1.891501      1.615646
  H      -2.300162     -1.733468      4.646538
  H      -2.167449     -0.267160      3.666462
  H      -0.015419     -1.072259      2.671849
  H       0.063061     -0.891954      4.457961
  H      -7.553849     -0.148562      3.185291
  H      -7.221506     -0.442548      4.904898
  H      -8.873908     -0.034137      4.386712
  H      -9.014534     -2.195330      3.111122
  H      -8.730014     -2.468778      4.840559
  H      -6.288780     -2.575859      4.181947
  H      -7.804304     -4.350294      2.419539
  H      -8.857328     -4.703850      4.562523
  H      -7.834783     -6.086909      4.144178
  H      -5.987780     -4.802843      5.586258
  H      -7.408274     -4.106426      6.409370
  H      -0.642857     -2.627318      7.988323
  H       0.672089     -3.752073      8.438779
  H      -1.010620     -4.111954      8.887683
  H       0.117492     -3.972969      6.021908
  H      -0.239586     -5.472809      6.880599
  H      -1.865168     -4.219604      5.211715
  H      -3.819078     -4.769747      6.982630
  H      -1.836427     -7.104181      7.052091
  H      -2.076464     -5.950255      8.369576
  H      -4.435239     -6.536600      8.583957
  H      -4.389917     -7.529335      7.098102
  N      -4.389898     -3.159015      5.033224
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.783293008963
  N      -2.760316     -3.474496      2.729109
  C      -2.109270     -4.221591      1.646031
  C      -2.106082     -5.717731      1.914573
  N      -3.406209     -6.136219      2.441183
  C      -4.483144     -6.153529      1.444210
  C      -5.852586     -5.884377      2.072961
  N      -5.829215     -4.736441      2.978040
  Mo     -4.103263     -4.387140      3.928678
  N      -3.467499     -5.777383      5.223658
  C      -2.788985     -6.958701      4.679095
  C      -3.364633     -7.317516      3.314054
  H      -2.922691     -7.837402      5.334025
  H      -1.696993     -6.786566      4.606868
  H      -4.402649     -7.653835      3.453006
  H      -2.797693     -8.151668      2.859048
  H      -6.554900     -5.686039      1.241392
  H      -6.230428     -6.794296      2.580616
  H      -4.266984     -5.366310      0.708981
  H      -4.514674     -7.118296      0.901145
  H      -1.060722     -3.886885      1.549819
  H      -2.597532     -3.999887      0.675686
  H      -1.351743     -5.943839      2.681900
  H      -1.831671     -6.275951      0.999106
  C      -5.423057      0.085937      1.003223
  C      -4.022737     -0.484268      1.180203
  N      -3.982609     -1.414645      2.304435
  C      -2.660546     -2.024840      2.524398
  C      -1.932787     -1.337821      3.690079
  C      -0.427967     -1.459147      3.650514
  F      -0.005614     -2.813122      3.765630
  C      -7.992147     -0.602303      4.063520
  C      -8.279155     -2.090283      3.899715
  N      -7.060421     -2.787213      3.515823
  C      -7.155247     -4.228444      3.321020
  C      -7.807469     -5.042746      4.475756
  C      -7.078724     -4.929467      5.797312
  F      -7.246148     -6.111506      6.565981
  C      -0.320913     -3.750341      8.122676
  C      -0.514761     -4.462080      6.783825
  N      -1.867811     -4.287802      6.239405
  C      -2.943121     -5.276265      6.513935
  C      -2.573615     -6.387939      7.502906
  C      -3.826631     -7.122505      7.938876
  F      -3.479843     -8.243802      8.726316
  H      -5.474810      0.727582      0.112131
  H      -5.721672      0.673284      1.882973
  H      -6.157300     -0.725475      0.883691
  H      -3.309212      0.332618      1.384325
  H      -3.686840     -0.957026      0.229139
  H      -4.676113     -2.156484      2.170624
  H      -2.046679     -1.873083      1.610179
  H      -2.334609     -1.727858      4.637603
  H      -2.170650     -0.261138      3.662100
  H      -0.014360     -1.091895      2.696511
  H       0.040742     -0.914559      4.483745
  H      -7.589771     -0.178480      3.132255
  H      -7.246404     -0.436550      4.855848
  H      -8.905133     -0.054908      4.337000
  H      -9.030057     -2.240363      3.103667
  H      -8.734862     -2.478695      4.836372
  H      -6.297449     -2.582221      4.173003
  H      -7.808150     -4.386219      2.438930
  H      -8.857136     -4.728392      4.578754
  H      -7.818965     -6.103012      4.176952
  H      -5.996023     -4.799203      5.642908
  H      -7.436230     -4.100168      6.426811
  H      -0.564367     -2.682871      8.022348
  H       0.720358     -3.843917      8.467242
  H      -0.972356     -4.166724      8.905233
  H       0.173556     -4.022485      6.046939
  H      -0.221181     -5.525152      6.884486
  H      -1.806307     -4.217954      5.221930
  H      -3.789779     -4.730340      6.966827
  H      -1.854965     -7.104455      7.080690
  H      -2.098366     -5.937817      8.385587
  H      -4.473791     -6.478322      8.554187
  H      -4.412410     -7.489986      7.081999
  N      -4.405389     -3.146619      5.018720
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.786114541542
  N      -2.780697     -3.461670      2.705438
  C      -2.130539     -4.207681      1.622246
  C      -2.110825     -5.702386      1.898941
  N      -3.403571     -6.130097      2.434858
  C      -4.490428     -6.157573      1.448940
  C      -5.854350     -5.905497      2.096080
  N      -5.830960     -4.756270      2.999090
  Mo     -4.099587     -4.376346      3.925794
  N      -3.436211     -5.756685      5.216151
  C      -2.762654     -6.940063      4.672429
  C      -3.346723     -7.307041      3.312498
  H      -2.891837     -7.816100      5.331924
  H      -1.670974     -6.767934      4.593256
  H      -4.380675     -7.651853      3.459552
  H      -2.776723     -8.139286      2.857345
  H      -6.573141     -5.718365      1.276264
  H      -6.211278     -6.819347      2.611791
  H      -4.292974     -5.365100      0.713863
  H      -4.514740     -7.120408      0.901827
  H      -1.086010     -3.863986      1.514836
  H      -2.628092     -3.996514      0.654123
  H      -1.350586     -5.916154      2.664040
  H      -1.835122     -6.263366      0.985331
  C      -5.409860      0.111288      0.955607
  C      -4.009846     -0.449232      1.163537
  N      -3.991498     -1.398841      2.271524
  C      -2.674126     -2.011728      2.510021
  C      -1.964531     -1.332001      3.690819
  C      -0.461025     -1.473582      3.685191
  F      -0.061154     -2.832997      3.813279
  C      -8.012396     -0.613483      4.035982
  C      -8.288064     -2.105941      3.896821
  N      -7.065124     -2.800512      3.520838
  C      -7.156038     -4.243514      3.339925
  C      -7.805100     -5.050028      4.501143
  C      -7.090874     -4.925801      5.830889
  F      -7.274872     -6.103682      6.602507
  C      -0.268348     -3.809545      8.145580
  C      -0.470509     -4.505615      6.799777
  N      -1.816050     -4.300520      6.249633
  C      -2.917177     -5.262264      6.511251
  C      -2.585149     -6.379434      7.507147
  C      -3.856528     -7.092669      7.924468
  F      -3.538792     -8.210980      8.727872
  H      -5.439941      0.774926      0.079744
  H      -5.742880      0.673768      1.839273
  H      -6.130991     -0.704175      0.791190
  H      -3.310854      0.371215      1.401368
  H      -3.641972     -0.901536      0.214199
  H      -4.682085     -2.138402      2.114276
  H      -2.044110     -1.856868      1.606878
  H      -2.392292     -1.714966      4.629829
  H      -2.187447     -0.252274      3.655508
  H      -0.020871     -1.115092      2.739676
  H      -0.003578     -0.933378      4.527565
  H      -7.615677     -0.201225      3.097181
  H      -7.266235     -0.429167      4.823827
  H      -8.929172     -0.068860      4.302577
  H      -9.039799     -2.275216      3.105465
  H      -8.738398     -2.482704      4.840879
  H      -6.304398     -2.586751      4.178095
  H      -7.810532     -4.411645      2.460778
  H      -8.858218     -4.744421      4.596423
  H      -7.807542     -6.112819      4.210818
  H      -6.005318     -4.795146      5.698255
  H      -7.461598     -4.092563      6.447546
  H      -0.488426     -2.736310      8.052506
  H       0.769351     -3.927380      8.493860
  H      -0.931058     -4.217898      8.922625
  H       0.228451     -4.071322      6.069750
  H      -0.196591     -5.574958      6.890706
  H      -1.747690     -4.217884      5.233471
  H      -3.756743     -4.695665      6.950888
  H      -1.872528     -7.110406      7.099173
  H      -2.116449     -5.935028      8.396086
  H      -4.507737     -6.435100      8.521161
  H      -4.429315     -7.460892      7.059155
  N      -4.419478     -3.134645      5.009278
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.788433578964
  N      -2.801548     -3.449382      2.676789
  C      -2.156744     -4.195444      1.590373
  C      -2.117492     -5.687521      1.878817
  N      -3.400164     -6.125773      2.429250
  C      -4.495309     -6.171437      1.454643
  C      -5.853782     -5.936912      2.117758
  N      -5.832593     -4.782454      3.013312
  Mo     -4.097820     -4.366788      3.917243
  N      -3.407961     -5.731858      5.209181
  C      -2.735830     -6.917947      4.670266
  C      -3.324777     -7.295786      3.315326
  H      -2.860480     -7.790073      5.335578
  H      -1.644723     -6.744747      4.585529
  H      -4.353660     -7.651043      3.471167
  H      -2.749141     -8.125222      2.862110
  H      -6.587876     -5.766569      1.308245
  H      -6.188602     -6.852561      2.645002
  H      -4.317647     -5.377038      0.716537
  H      -4.511011     -7.134950      0.908344
  H      -1.117053     -3.842574      1.467130
  H      -2.667554     -3.996475      0.626526
  H      -1.348615     -5.885353      2.639611
  H      -1.842199     -6.252786      0.967743
  C      -5.401810      0.159114      0.969056
  C      -4.002972     -0.403744      1.177091
  N      -3.993194     -1.377343      2.263216
  C      -2.680277     -1.999678      2.497006
  C      -1.966293     -1.335090      3.683018
  C      -0.464372     -1.498221      3.682430
  F      -0.081896     -2.863392      3.805908
  C      -8.039450     -0.634921      3.984928
  C      -8.301844     -2.132523      3.878422
  N      -7.074673     -2.823362      3.509218
  C      -7.157997     -4.268938      3.350587
  C      -7.802709     -5.064750      4.521484
  C      -7.105360     -4.919149      5.858943
  F      -7.304989     -6.088249      6.640565
  C      -0.224316     -3.866780      8.168821
  C      -0.435418     -4.548303      6.817026
  N      -1.771581     -4.309678      6.258709
  C      -2.898920     -5.241524      6.508769
  C      -2.604359     -6.356061      7.519164
  C      -3.891783     -7.052400      7.914611
  F      -3.601592     -8.160512      8.742511
  H      -5.422359      0.848509      0.113083
  H      -5.745838      0.695674      1.864308
  H      -6.119506     -0.652021      0.771007
  H      -3.308421      0.413117      1.439088
  H      -3.624834     -0.833736      0.221343
  H      -4.686225     -2.110959      2.090548
  H      -2.045723     -1.840453      1.597602
  H      -2.403379     -1.715539      4.618707
  H      -2.172805     -0.252104      3.650189
  H      -0.015603     -1.142098      2.740201
  H      -0.002781     -0.967878      4.528591
  H      -7.654449     -0.238524      3.034600
  H      -7.289204     -0.427241      4.762868
  H      -8.959460     -0.093539      4.246937
  H      -9.057243     -2.325653      3.096166
  H      -8.742508     -2.494130      4.832954
  H      -6.314977     -2.597209      4.163439
  H      -7.814368     -4.452396      2.476001
  H      -8.860244     -4.771216      4.606594
  H      -7.791806     -6.131380      4.245563
  H      -6.018264     -4.788574      5.747562
  H      -7.491179     -4.078967      6.456692
  H      -0.416134     -2.787700      8.081141
  H       0.808036     -4.013011      8.521911
  H      -0.901139     -4.262942      8.939685
  H       0.277569     -4.123473      6.095041
  H      -0.186864     -5.624507      6.899809
  H      -1.694170     -4.215281      5.245707
  H      -3.732511     -4.652928      6.929991
  H      -1.892279     -7.099296      7.132897
  H      -2.149668     -5.910527      8.414718
  H      -4.553356     -6.381511      8.484240
  H      -4.444147     -7.430131      7.040416
  N      -4.433650     -3.121764      4.992878
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.790366452935
  N      -2.822284     -3.439028      2.654620
  C      -2.177793     -4.185039      1.568859
  C      -2.121801     -5.674585      1.867052
  N      -3.397094     -6.121007      2.427063
  C      -4.500432     -6.178144      1.462154
  C      -5.853647     -5.959998      2.141014
  N      -5.834792     -4.804193      3.034813
  Mo     -4.096065     -4.357048      3.914936
  N      -3.378559     -5.711971      5.201847
  C      -2.707018     -6.898636      4.665345
  C      -3.303330     -7.287115      3.316050
  H      -2.826780     -7.766953      5.336693
  H      -1.616460     -6.724699      4.574920
  H      -4.326836     -7.653277      3.481420
  H      -2.723045     -8.111945      2.860024
  H      -6.601533     -5.800270      1.342192
  H      -6.169025     -6.879010      2.674650
  H      -4.340304     -5.378091      0.725982
  H      -4.508376     -7.139444      0.911642
  H      -1.142725     -3.823038      1.434912
  H      -2.697467     -3.997317      0.607394
  H      -1.347704     -5.858449      2.626092
  H      -1.844598     -6.243828      0.958763
  C      -5.389382      0.192011      0.945311
  C      -3.992586     -0.367680      1.173719
  N      -3.999081     -1.359437      2.243303
  C      -2.691175     -1.989188      2.482841
  C      -1.981900     -1.332828      3.676872
  C      -0.481511     -1.513629      3.694912
  F      -0.113433     -2.881777      3.826821
  C      -8.066682     -0.650442      3.952570
  C      -8.314438     -2.151905      3.870716
  N      -7.081163     -2.838341      3.511585
  C      -7.159898     -4.285982      3.366406
  C      -7.804406     -5.071747      4.543462
  C      -7.123324     -4.910391      5.888708
  F      -7.340929     -6.070778      6.678217
  C      -0.177065     -3.920555      8.190339
  C      -0.396984     -4.591599      6.834693
  N      -1.724302     -4.322403      6.271706
  C      -2.876124     -5.226585      6.507003
  C      -2.619269     -6.343739      7.523722
  C      -3.921357     -7.025680      7.894571
  F      -3.658846     -8.126897      8.740410
  H      -5.393364      0.902555      0.106480
  H      -5.758789      0.704084      1.844842
  H      -6.096907     -0.617801      0.708695
  H      -3.308005      0.448461      1.462958
  H      -3.592771     -0.780096      0.218979
  H      -4.692455     -2.087628      2.051550
  H      -2.049068     -1.828396      1.588586
  H      -2.435665     -1.704449      4.608130
  H      -2.172608     -0.246991      3.638489
  H      -0.017621     -1.164879      2.757168
  H      -0.024693     -0.985505      4.545133
  H      -7.686941     -0.265691      2.995488
  H      -7.317176     -0.423068      4.725776
  H      -8.991526     -0.113701      4.207262
  H      -9.068562     -2.365828      3.092671
  H      -8.750842     -2.502021      4.831451
  H      -6.326488     -2.603643      4.169015
  H      -7.815860     -4.479198      2.493458
  H      -8.865176     -4.786621      4.617572
  H      -7.783408     -6.141417      4.279704
  H      -6.034041     -4.782232      5.796193
  H      -7.519425     -4.062722      6.468965
  H      -0.343933     -2.837069      8.105499
  H       0.850232     -4.090869      8.547793
  H      -0.865817     -4.304243      8.956702
  H       0.326816     -4.176474      6.117458
  H      -0.169208     -5.672868      6.911978
  H      -1.640740     -4.214231      5.260611
  H      -3.702704     -4.617266      6.911555
  H      -1.908985     -7.096181      7.151823
  H      -2.176685     -5.902186      8.427379
  H      -4.593000     -6.345197      8.440637
  H      -4.453344     -7.409209      7.010288
  N      -4.447601     -3.110352      4.983829
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.791992620683
  N      -2.844025     -3.429332      2.626795
  C      -2.204978     -4.175798      1.537581
  C      -2.128631     -5.662107      1.847781
  N      -3.392925     -6.119269      2.424450
  C      -4.504285     -6.197308      1.471032
  C      -5.851783     -5.995753      2.164690
  N      -5.837115     -4.833519      3.049829
  Mo     -4.096377     -4.350092      3.906091
  N      -3.350965     -5.687436      5.194272
  C      -2.676134     -6.875108      4.663818
  C      -3.276603     -7.278036      3.320730
  H      -2.789127     -7.738306      5.342778
  H      -1.586781     -6.697476      4.567649
  H      -4.293591     -7.657102      3.496260
  H      -2.688708     -8.097622      2.865041
  H      -6.612760     -5.853754      1.375178
  H      -6.146008     -6.915360      2.709458
  H      -4.364014     -5.396378      0.731790
  H      -4.503744     -7.160052      0.922909
  H      -1.175697     -3.804170      1.387232
  H      -2.738875     -4.000929      0.581470
  H      -1.345304     -5.828844      2.601378
  H      -1.852472     -6.236228      0.942203
  C      -5.382796      0.248207      0.982629
  C      -3.987653     -0.319602      1.200249
  N      -3.999316     -1.336550      2.245513
  C      -2.696349     -1.980119      2.470511
  C      -1.974632     -1.341887      3.666437
  C      -0.477422     -1.547217      3.682907
  F      -0.128673     -2.921430      3.808645
  C      -8.091160     -0.675656      3.894023
  C      -8.328303     -2.180521      3.846831
  N      -7.090981     -2.865492      3.498256
  C      -7.163249     -4.315911      3.376418
  C      -7.805280     -5.088416      4.563924
  C      -7.141089     -4.898589      5.914624
  F      -7.375048     -6.043241      6.722638
  C      -0.138154     -3.968389      8.209209
  C      -0.366818     -4.628890      6.849767
  N      -1.684373     -4.328474      6.280298
  C      -2.859213     -5.203506      6.503391
  C      -2.640431     -6.315715      7.533718
  C      -3.957219     -6.984623      7.874256
  F      -3.727411     -8.072532      8.746954
  H      -5.381546      0.984126      0.165912
  H      -5.754823      0.734162      1.895487
  H      -6.091144     -0.552212      0.718090
  H      -3.302467      0.488387      1.510306
  H      -3.586065     -0.710124      0.237030
  H      -4.697163     -2.056095      2.038666
  H      -2.055670     -1.815844      1.575725
  H      -2.434937     -1.708602      4.596371
  H      -2.145211     -0.252547      3.631529
  H      -0.008721     -1.201506      2.746507
  H      -0.012548     -1.029726      4.535182
  H      -7.720064     -0.309475      2.926180
  H      -7.338716     -0.425652      4.657284
  H      -9.018477     -0.140038      4.142173
  H      -9.083861     -2.417780      3.077025
  H      -8.758334     -2.512591      4.816785
  H      -6.339198     -2.619241      4.155006
  H      -7.819801     -4.524137      2.507520
  H      -8.870078     -4.815270      4.626126
  H      -7.770188     -6.162209      4.318781
  H      -6.051044     -4.773590      5.838492
  H      -7.547914     -4.039163      6.469634
  H      -0.277016     -2.880773      8.127021
  H       0.882450     -4.165848      8.571780
  H      -0.840840     -4.337352      8.970078
  H       0.370528     -4.226844      6.138622
  H      -0.164118     -5.715371      6.922602
  H      -1.592960     -4.207783      5.272132
  H      -3.679636     -4.573320      6.887532
  H      -1.926722     -7.075785      7.184563
  H      -2.218236     -5.871961      8.446093
  H      -4.643226     -6.292337      8.386452
  H      -4.461872     -7.380654      6.979661
  N      -4.461793     -3.099900      4.966484
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.793402604696
  N      -2.862858     -3.419578      2.607569
  C      -2.223641     -4.166317      1.519202
  C      -2.131469     -5.649998      1.838252
  N      -3.388103     -6.114825      2.425127
  C      -4.507048     -6.204208      1.481185
  C      -5.848727     -6.017850      2.189892
  N      -5.837285     -4.854441      3.073724
  Mo     -4.093596     -4.341039      3.905465
  N      -3.319651     -5.666732      5.186797
  C      -2.643028     -6.853890      4.658503
  C      -3.251795     -7.269722      3.322681
  H      -2.748620     -7.712276      5.344738
  H      -1.555007     -6.673276      4.554906
  H      -4.262549     -7.660037      3.508898
  H      -2.658973     -8.083476      2.862858
  H      -6.621386     -5.885869      1.410168
  H      -6.125058     -6.940314      2.739365
  H      -4.383203     -5.397859      0.744923
  H      -4.499989     -7.164747      0.929319
  H      -1.199224     -3.786249      1.358901
  H      -2.766032     -4.002575      0.565830
  H      -1.342911     -5.803228      2.589205
  H      -1.854266     -6.228133      0.935408
  C      -5.370527      0.284264      0.967610
  C      -3.978394     -0.283606      1.202433
  N      -4.005183     -1.318151      2.230561
  C      -2.707192     -1.970745      2.455379
  C      -1.985603     -1.339984      3.655305
  C      -0.491761     -1.566183      3.685506
  F      -0.162392     -2.944099      3.819197
  C      -8.126047     -0.696361      3.862936
  C      -8.345424     -2.204172      3.835830
  N      -7.098966     -2.881486      3.502555
  C      -7.164599     -4.333634      3.392612
  C      -7.808660     -5.095129      4.585386
  C      -7.160556     -4.884975      5.941538
  F      -7.414273     -6.015303      6.762986
  C      -0.092237     -4.025996      8.230773
  C      -0.330254     -4.674486      6.866996
  N      -1.637515     -4.340979      6.294512
  C      -2.834055     -5.187423      6.501262
  C      -2.655254     -6.301417      7.536818
  C      -3.988400     -6.951656      7.847783
  F      -3.796675     -8.029234      8.741665
  H      -5.354522      1.039808      0.169265
  H      -5.764575      0.746198      1.883548
  H      -6.069660     -0.511826      0.668020
  H      -3.301541      0.521203      1.537918
  H      -3.558289     -0.658011      0.240715
  H      -4.703741     -2.031026      2.004730
  H      -2.063621     -1.807112      1.562212
  H      -2.460582     -1.694458      4.582454
  H      -2.137807     -0.247926      3.614050
  H      -0.010485     -1.230149      2.751980
  H      -0.027716     -1.051513      4.539963
  H      -7.754694     -0.339192      2.892118
  H      -7.379645     -0.427256      4.625664
  H      -9.060415     -0.168090      4.100075
  H      -9.094299     -2.461565      3.066027
  H      -8.776103     -2.527093      4.808458
  H      -6.356160     -2.626476      4.166052
  H      -7.818609     -4.550874      2.524010
  H      -8.876140     -4.829903      4.635494
  H      -7.763495     -6.171751      4.354423
  H      -6.069009     -4.766085      5.880419
  H      -7.572465     -4.014402      6.475104
  H      -0.203350     -2.934940      8.152710
  H       0.921020     -4.250525      8.598290
  H      -0.808306     -4.380959      8.985744
  H       0.419121     -4.286323      6.160645
  H      -0.151935     -5.765545      6.935532
  H      -1.540375     -4.203729      5.288832
  H      -3.645763     -4.536874      6.868962
  H      -1.943604     -7.069950      7.202504
  H      -2.247742     -5.862123      8.458121
  H      -4.682390     -6.245807      8.329904
  H      -4.470765     -7.354680      6.944126
  N      -4.471828     -3.089241      4.959810
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.794622392395
  N      -2.883854     -3.411707      2.580770
  C      -2.251963     -4.159138      1.487883
  C      -2.138130     -5.639227      1.817832
  N      -3.382031     -6.115390      2.423601
  C      -4.509217     -6.228107      1.492121
  C      -5.844572     -6.056745      2.215532
  N      -5.838414     -4.885302      3.088733
  Mo     -4.093896     -4.336901      3.896062
  N      -3.291557     -5.641587      5.178500
  C      -2.607799     -6.827837      4.656618
  C      -3.220340     -7.261661      3.328351
  H      -2.702177     -7.680143      5.351933
  H      -1.522119     -6.638582      4.545296
  H      -4.223360     -7.666311      3.525218
  H      -2.618278     -8.068918      2.869064
  H      -6.628856     -5.944109      1.444519
  H      -6.100111     -6.978229      2.776744
  H      -4.405521     -5.422898      0.751554
  H      -4.494096     -7.191434      0.945179
  H      -1.234283     -3.769717      1.309384
  H      -2.810472     -4.009005      0.541613
  H      -1.338892     -5.775296      2.560915
  H      -1.863942     -6.221924      0.916969
  C      -5.366087      0.343783      1.019195
  C      -3.975328     -0.233614      1.239310
  N      -4.006230     -1.296671      2.237932
  C      -2.712382     -1.963681      2.442502
  C      -1.973267     -1.351617      3.641447
  C      -0.483140     -1.602400      3.663811
  F      -0.174069     -2.986518      3.788585
  C      -8.146018     -0.726127      3.806999
  C      -8.358890     -2.235402      3.810162
  N      -7.108466     -2.912801      3.491515
  C      -7.167961     -4.367271      3.402512
  C      -7.810454     -5.115463      4.604848
  C      -7.178641     -4.870601      5.963045
  F      -7.449904     -5.977792      6.810327
  C      -0.056295     -4.072169      8.248370
  C      -0.304840     -4.709781      6.881109
  N      -1.600875     -4.343904      6.303203
  C      -2.817493     -5.161767      6.496186
  C      -2.680802     -6.269970      7.544724
  C      -4.030744     -6.900441      7.821205
  F      -3.883408     -7.960499      8.744502
  H      -5.346122      1.126434      0.247382
  H      -5.762500      0.775026      1.949095
  H      -6.065531     -0.440281      0.689972
  H      -3.297205      0.559978      1.598327
  H      -3.554427     -0.581776      0.268081
  H      -4.708244     -1.999946      1.993515
  H      -2.075008     -1.797124      1.545211
  H      -2.450869     -1.701583      4.568922
  H      -2.105773     -0.256661      3.605666
  H      -0.000524     -1.268824      2.730119
  H      -0.007385     -1.099924      4.519078
  H      -7.776672     -0.386550      2.828840
  H      -7.400099     -0.438511      4.563496
  H      -9.082530     -0.197188      4.034436
  H      -9.105529     -2.511955      3.044864
  H      -8.789007     -2.540850      4.788610
  H      -6.370157     -2.647470      4.156492
  H      -7.821342     -4.598447      2.537142
  H      -8.881651     -4.863020      4.642556
  H      -7.750141     -6.195656      4.394711
  H      -6.086444     -4.758269      5.913830
  H      -7.596023     -3.984283      6.465581
  H      -0.137279     -2.978195      8.173618
  H       0.948543     -4.325740      8.620269
  H      -0.785879     -4.410328      8.998068
  H       0.458346     -4.339127      6.179954
  H      -0.155111     -5.805208      6.946858
  H      -1.495530     -4.192190      5.300677
  H      -3.621645     -4.491226      6.843533
  H      -1.967788     -7.047868      7.235935
  H      -2.296166     -5.828117      8.474547
  H      -4.733582     -6.177083      8.263126
  H      -4.486010     -7.317342      6.909873
  N      -4.483420     -3.081414      4.942177
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.795684084642
  N      -2.900793     -3.401961      2.563985
  C      -2.269987     -4.150224      1.471402
  C      -2.140756     -5.627204      1.809271
  N      -3.376488     -6.110804      2.425781
  C      -4.510457     -6.235800      1.503859
  C      -5.839316     -6.078813      2.242059
  N      -5.837112     -4.904874      3.112212
  Mo     -4.090822     -4.328276      3.896170
  N      -3.260545     -5.618605      5.171878
  C      -2.573800     -6.803984      4.652064
  C      -3.195000     -7.252277      3.332339
  H      -2.657190     -7.650508      5.355602
  H      -1.490475     -6.608620      4.530601
  H      -4.191350     -7.667561      3.540146
  H      -2.587894     -8.053912      2.869839
  H      -6.634072     -5.978028      1.480280
  H      -6.076695     -7.001851      2.808711
  H      -4.422941     -5.426593      0.765721
  H      -4.489301     -7.197782      0.954919
  H      -1.257178     -3.753685      1.282555
  H      -2.837071     -4.011601      0.528484
  H      -1.335747     -5.750248      2.548289
  H      -1.866770     -6.213567      0.910658
  C      -5.352802      0.384143      1.015139
  C      -3.966197     -0.197186      1.249176
  N      -4.011607     -1.278847      2.227640
  C      -2.721978     -1.954791      2.426551
  C      -1.976830     -1.347475      3.624249
  C      -0.489747     -1.616431      3.651770
  F      -0.196243     -3.003299      3.783791
  C      -8.188773     -0.753438      3.777154
  C      -8.381392     -2.264960      3.795547
  N      -7.119672     -2.931031      3.495870
  C      -7.169748     -4.386482      3.416301
  C      -7.815414     -5.125268      4.621843
  C      -7.199761     -4.855248      5.982426
  F      -7.492192     -5.942818      6.847059
  C      -0.011995     -4.140426      8.270555
  C      -0.273657     -4.761395      6.898006
  N      -1.556304     -4.355658      6.318638
  C      -2.792610     -5.143146      6.494204
  C      -2.696000     -6.251245      7.548296
  C      -4.061694     -6.857118      7.800003
  F      -3.954041     -7.902381      8.744862
  H      -5.318330      1.186560      0.264671
  H      -5.769065      0.790141      1.947486
  H      -6.043553     -0.392058      0.650910
  H      -3.295031      0.590226      1.633952
  H      -3.528528     -0.527764      0.279219
  H      -4.713778     -1.974869      1.963537
  H      -2.086681     -1.790817      1.527032
  H      -2.462546     -1.685211      4.551864
  H      -2.093372     -0.250751      3.582574
  H      -0.000721     -1.292593      2.718093
  H      -0.010465     -1.115522      4.505918
  H      -7.814681     -0.420215      2.798962
  H      -7.453749     -0.447366      4.537085
  H      -9.134187     -0.234622      3.990383
  H      -9.116969     -2.560248      3.026636
  H      -8.816313     -2.564385      4.773603
  H      -6.392559     -2.656007      4.168901
  H      -7.818236     -4.626361      2.549736
  H      -8.889203     -4.882312      4.646976
  H      -7.743363     -6.207661      4.427166
  H      -6.106408     -4.752530      5.945573
  H      -7.617180     -3.955320      6.460208
  H      -0.058956     -3.044021      8.203238
  H       0.982524     -4.427457      8.645834
  H      -0.755755     -4.461657      9.013728
  H       0.503228     -4.410468      6.201605
  H      -0.156541     -5.861017      6.958810
  H      -1.444525     -4.183966      5.320647
  H      -3.586117     -4.453121      6.826588
  H      -1.989102     -7.040519      7.255231
  H      -2.323323     -5.812548      8.484648
  H      -4.764055     -6.115433      8.211299
  H      -4.500892     -7.283412      6.885162
  N      -4.489032     -3.071006      4.937260
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.796597676966
  N      -2.921006     -3.396046      2.540406
  C      -2.298940     -4.145071      1.443040
  C      -2.147493     -5.617690      1.790233
  N      -3.369951     -6.111643      2.425326
  C      -4.512048     -6.260055      1.517030
  C      -5.834081     -6.116486      2.270228
  N      -5.838269     -4.932898      3.127258
  Mo     -4.091783     -4.325275      3.888527
  N      -3.234028     -5.593817      5.164182
  C      -2.538011     -6.776209      4.649746
  C      -3.162905     -7.243575      3.338443
  H      -2.605885     -7.616234      5.362495
  H      -1.458289     -6.568199      4.518369
  H      -4.150743     -7.673449      3.556573
  H      -2.546247     -8.038223      2.876536
  H      -6.639587     -6.036589      1.517421
  H      -6.049937     -7.036736      2.849860
  H      -4.444788     -5.453669      0.773835
  H      -4.482832     -7.225449      0.974501
  H      -1.293806     -3.739426      1.234544
  H      -2.882983     -4.021158      0.508540
  H      -1.331921     -5.724549      2.520175
  H      -1.877575     -6.207823      0.892826
  C      -5.352046      0.438180      1.073767
  C      -3.966317     -0.150979      1.293898
  N      -4.015151     -1.262856      2.237546
  C      -2.728440     -1.950350      2.414441
  C      -1.964897     -1.359830      3.609198
  C      -0.481415     -1.648459      3.625222
  F      -0.204051     -3.039786      3.750131
  C      -8.205482     -0.781622      3.718272
  C      -8.394484     -2.293143      3.765371
  N      -7.129030     -2.960570      3.485169
  C      -7.173625     -4.417589      3.424058
  C      -7.819389     -5.143453      4.637489
  C      -7.219566     -4.834403      5.996306
  F      -7.532835     -5.890435      6.892007
  C       0.020293     -4.190658      8.287475
  C      -0.253419     -4.799019      6.911585
  N      -1.522359     -4.357247      6.328729
  C      -2.776476     -5.116815      6.489329
  C      -2.718356     -6.218760      7.553621
  C      -4.095859     -6.808098      7.777905
  F      -4.022658     -7.835413      8.745493
  H      -5.313576      1.268305      0.354289
  H      -5.774546      0.808512      2.018147
  H      -6.039563     -0.324224      0.675831
  H      -3.295855      0.623463      1.705425
  H      -3.525494     -0.450571      0.315258
  H      -4.717925     -1.949329      1.950854
  H      -2.102099     -1.783580      1.508910
  H      -2.448926     -1.695033      4.538626
  H      -2.065539     -0.261250      3.573772
  H       0.005626     -1.327055      2.689730
  H       0.010165     -1.157668      4.478201
  H      -7.827333     -0.466916      2.735338
  H      -7.474713     -0.458741      4.475368
  H      -9.153054     -0.260946      3.916993
  H      -9.124442     -2.605309      2.997809
  H      -8.834359     -2.574776      4.746424
  H      -6.407467     -2.674974      4.159824
  H      -7.819380     -4.670271      2.559109
  H      -8.896521     -4.914259      4.649593
  H      -7.731321     -6.228467      4.465641
  H      -6.125282     -4.743360      5.968597
  H      -7.635432     -3.915097      6.437088
  H       0.005748     -3.093037      8.224828
  H       1.004344     -4.508212      8.665883
  H      -0.736036     -4.493347      9.025682
  H       0.536621     -4.469232      6.219437
  H      -0.167980     -5.901523      6.969787
  H      -1.402616     -4.167789      5.334890
  H      -3.561387     -4.409171      6.803975
  H      -2.012683     -7.017444      7.284287
  H      -2.364734     -5.776545      8.495724
  H      -4.801851     -6.051935      8.155071
  H      -4.514168     -7.249432      6.860380
  N      -4.497434     -3.064796      4.922561
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.797392385838
  N      -2.934744     -3.387312      2.528650
  C      -2.313472     -4.137262      1.431782
  C      -2.149036     -5.606842      1.784933
  N      -3.364193     -6.107142      2.428831
  C      -4.512381     -6.266498      1.529924
  C      -5.827565     -6.135501      2.297019
  N      -5.836293     -4.948037      3.149422
  Mo     -4.088422     -4.317284      3.891349
  N      -3.204658     -5.572226      5.160006
  C      -2.507066     -6.754517      4.646684
  C      -3.140754     -7.234255      3.343923
  H      -2.562941     -7.588952      5.366725
  H      -1.430100     -6.540495      4.503955
  H      -4.122647     -7.672174      3.572278
  H      -2.520757     -8.025015      2.879537
  H      -6.642277     -6.068666      1.553046
  H      -6.025129     -7.055735      2.883007
  H      -4.460609     -5.457591      0.788306
  H      -4.478096     -7.231110      0.986154
  H      -1.312504     -3.725991      1.215032
  H      -2.903760     -4.023463      0.499854
  H      -1.329066     -5.702849      2.511331
  H      -1.879169     -6.199515      0.889030
  C      -5.340249      0.476312      1.074550
  C      -3.960025     -0.121514      1.304074
  N      -4.021498     -1.247749      2.230066
  C      -2.737761     -1.942094      2.400252
  C      -1.967374     -1.351410      3.590630
  C      -0.485783     -1.649794      3.606688
  F      -0.215682     -3.041959      3.740378
  C      -8.251314     -0.809208      3.687927
  C      -8.417145     -2.322407      3.751696
  N      -7.140553     -2.976312      3.489222
  C      -7.175474     -4.433530      3.434864
  C      -7.825491     -5.152729      4.649502
  C      -7.239137     -4.819040      6.007485
  F      -7.574439     -5.851816      6.921369
  C       0.065136     -4.264283      8.307957
  C      -0.226096     -4.855707      6.928074
  N      -1.479131     -4.369822      6.345975
  C      -2.752141     -5.098738      6.488717
  C      -2.735220     -6.197477      7.558223
  C      -4.125096     -6.765474      7.758966
  F      -4.085774     -7.776179      8.745824
  H      -5.287544      1.321650      0.374025
  H      -5.776172      0.827820      2.019981
  H      -6.023188     -0.275037      0.648370
  H      -3.292765      0.645172      1.734918
  H      -3.507414     -0.407974      0.326748
  H      -4.723909     -1.927479      1.926638
  H      -2.115495     -1.778868      1.490979
  H      -2.453121     -1.677207      4.522412
  H      -2.058405     -0.252072      3.549366
  H       0.002282     -1.337092      2.668790
  H       0.009759     -1.156747      4.456106
  H      -7.871453     -0.502053      2.703498
  H      -7.531286     -0.465323      4.446145
  H      -9.208336     -0.301064      3.873482
  H      -9.136215     -2.654065      2.982024
  H      -8.860902     -2.598871      4.732438
  H      -6.428717     -2.679866      4.169431
  H      -7.814845     -4.692883      2.567245
  H      -8.904820     -4.933178      4.650623
  H      -7.725993     -6.238991      4.492375
  H      -6.143857     -4.742058      5.988712
  H      -7.647631     -3.885242      6.423881
  H       0.088190     -3.166421      8.252245
  H       1.036900     -4.617186      8.687089
  H      -0.703335     -4.545667      9.042019
  H       0.576390     -4.549887      6.238968
  H      -0.175962     -5.960370      6.981424
  H      -1.353150     -4.156720      5.357653
  H      -3.525956     -4.373310      6.788890
  H      -2.037977     -7.009692      7.308177
  H      -2.393392     -5.756594      8.505314
  H      -4.830257     -5.993814      8.104914
  H      -4.526202     -7.220149      6.840133
  N      -4.497213     -3.054986      4.922211
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.798000324127
  N      -2.946539     -3.384390      2.515571
  C      -2.335217     -4.133043      1.412710
  C      -2.152128     -5.599246      1.769337
  N      -3.355590     -6.108734      2.427750
  C      -4.511365     -6.286698      1.541891
  C      -5.820889     -6.162841      2.320760
  N      -5.835385     -4.965591      3.159540
  Mo     -4.086761     -4.318026      3.888242
  N      -3.182161     -5.556784      5.155066
  C      -2.475498     -6.734708      4.644030
  C      -3.111315     -7.228165      3.347252
  H      -2.515475     -7.565097      5.369644
  H      -1.402506     -6.507811      4.492337
  H      -4.085760     -7.678620      3.582809
  H      -2.483242     -8.012714      2.883085
  H      -6.643277     -6.113712      1.584011
  H      -6.001186     -7.078599      2.918808
  H      -4.475749     -5.483264      0.793513
  H      -4.472086     -7.255362      1.005602
  H      -1.342173     -3.713241      1.177254
  H      -2.941783     -4.030843      0.489967
  H      -1.323888     -5.684659      2.487609
  H      -1.886485     -6.192075      0.872234
  C      -5.358787      0.497367      1.127351
  C      -3.974140     -0.094994      1.344950
  N      -4.029284     -1.244653      2.241235
  C      -2.743727     -1.939941      2.393719
  C      -1.962405     -1.356568      3.580671
  C      -0.483469     -1.665282      3.589576
  F      -0.224764     -3.059256      3.726884
  C      -8.254692     -0.824315      3.639496
  C      -8.421250     -2.336622      3.722736
  N      -7.142681     -2.993610      3.480513
  C      -7.175819     -4.451141      3.438199
  C      -7.827468     -5.159484      4.658857
  C      -7.248639     -4.794337      6.010918
  F      -7.606092     -5.791390      6.954864
  C       0.093180     -4.316694      8.319990
  C      -0.209341     -4.894479      6.936701
  N      -1.448571     -4.374984      6.354349
  C      -2.736245     -5.078914      6.484649
  C      -2.756546     -6.166096      7.564387
  C      -4.155698     -6.721050      7.737603
  F      -4.148223     -7.711761      8.745043
  H      -5.309961      1.364116      0.453211
  H      -5.803385      0.815355      2.080663
  H      -6.032340     -0.246315      0.673873
  H      -3.313461      0.665386      1.796228
  H      -3.517897     -0.352643      0.361150
  H      -4.727041     -1.920182      1.918668
  H      -2.130575     -1.773227      1.478675
  H      -2.444394     -1.681094      4.514810
  H      -2.045894     -0.256535      3.542349
  H       0.002709     -1.359176      2.648594
  H       0.019924     -1.174415      4.435627
  H      -7.864399     -0.531846      2.654827
  H      -7.542605     -0.469555      4.400100
  H      -9.213452     -0.313480      3.807724
  H      -9.132612     -2.678246      2.950242
  H      -8.875122     -2.599994      4.702510
  H      -6.435303     -2.688888      4.161134
  H      -7.812789     -4.717945      2.570971
  H      -8.908697     -4.948931      4.651478
  H      -7.717730     -6.247178      4.520210
  H      -6.151718     -4.736458      5.996171
  H      -7.644021     -3.840610      6.392946
  H       0.143629     -3.219524      8.270117
  H       1.055277     -4.694958      8.699330
  H      -0.683695     -4.582533      9.050879
  H       0.602891     -4.606506      6.251039
  H      -0.185052     -5.999920      6.985035
  H      -1.317024     -4.144118      5.371031
  H      -3.501010     -4.338047      6.769072
  H      -2.063479     -6.990887      7.344742
  H      -2.434238     -5.717149      8.514640
  H      -4.866726     -5.939136      8.046713
  H      -4.531871     -7.194272      6.817669
  N      -4.494698     -3.054251      4.916303
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5648.686364803256
  N      -2.971610     -3.367766      2.501036
  C      -2.366425     -4.118096      1.394590
  C      -2.158764     -5.579538      1.760245
  N      -3.347951     -6.102180      2.435696
  C      -4.510941     -6.303949      1.564954
  C      -5.810649     -6.196296      2.360029
  N      -5.834066     -4.987929      3.184556
  Mo     -4.088693     -4.305979      3.889515
  N      -3.146364     -5.523322      5.150060
  C      -2.435108     -6.700413      4.642866
  C      -3.078288     -7.212198      3.358870
  H      -2.457822     -7.522805      5.378246
  H      -1.366479     -6.463902      4.476993
  H      -4.043143     -7.675293      3.607643
  H      -2.443182     -7.990307      2.892816
  H      -6.644116     -6.172582      1.634697
  H      -5.964457     -7.108283      2.971400
  H      -4.498080     -5.502671      0.814189
  H      -4.463219     -7.274767      1.032742
  H      -1.381537     -3.688720      1.141331
  H      -2.987168     -4.031650      0.479159
  H      -1.321425     -5.646579      2.470270
  H      -1.894393     -6.175838      0.864922
  C      -5.352866      0.534710      1.137382
  C      -3.968406     -0.055505      1.368026
  N      -4.040547     -1.222075      2.236881
  C      -2.757771     -1.924349      2.386118
  C      -1.975136     -1.353510      3.578909
  C      -0.496917     -1.679331      3.602091
  F      -0.252214     -3.076774      3.740815
  C      -8.292082     -0.860951      3.580114
  C      -8.442161     -2.370593      3.692872
  N      -7.155103     -3.018210      3.473758
  C      -7.179693     -4.475910      3.447056
  C      -7.839812     -5.171686      4.670741
  C      -7.285787     -4.766024      6.023234
  F      -7.680519     -5.722268      7.002454
  C       0.171108     -4.411739      8.320015
  C      -0.169692     -4.969302      6.939429
  N      -1.389423     -4.393221      6.375537
  C      -2.700547     -5.052989      6.483105
  C      -2.775583     -6.133814      7.568507
  C      -4.191988     -6.656470      7.707438
  F      -4.238250     -7.623499      8.742608
  H      -5.287578      1.417858      0.492589
  H      -5.824533      0.822519      2.089346
  H      -6.014983     -0.194254      0.645079
  H      -3.317640      0.695388      1.848284
  H      -3.489151     -0.290272      0.387262
  H      -4.734531     -1.888177      1.889225
  H      -2.142742     -1.756192      1.470974
  H      -2.469252     -1.674147      4.511295
  H      -2.044001     -0.252852      3.539383
  H       0.001914     -1.375329      2.663927
  H       0.005401     -1.197549      4.455790
  H      -7.897372     -0.585329      2.592710
  H      -7.590981     -0.482463      4.336850
  H      -9.257890     -0.358774      3.731548
  H      -9.142119     -2.734871      2.922778
  H      -8.902570     -2.619323      4.673165
  H      -6.457258     -2.700687      4.157669
  H      -7.807896     -4.753974      2.577698
  H      -8.924329     -4.975553      4.644924
  H      -7.712286     -6.260925      4.556879
  H      -6.186407     -4.728502      6.027266
  H      -7.674227     -3.788639      6.360432
  H       0.270567     -3.315568      8.277732
  H       1.117084     -4.836745      8.686024
  H      -0.609452     -4.644932      9.053145
  H       0.647443     -4.713478      6.251549
  H      -0.192237     -6.077020      6.976376
  H      -1.251042     -4.123707      5.403249
  H      -3.444393     -4.285231      6.751029
  H      -2.095765     -6.978463      7.377356
  H      -2.470456     -5.684925      8.524401
  H      -4.899661     -5.852408      7.970607
  H      -4.544400     -7.146789      6.786838
  N      -4.507869     -3.049702      4.923144
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.798850660148
  N      -2.992415     -3.350097      2.491170
  C      -2.394199     -4.101826      1.380420
  C      -2.164084     -5.558441      1.753193
  N      -3.339490     -6.092743      2.444325
  C      -4.508848     -6.315592      1.588364
  C      -5.798215     -6.223644      2.399725
  N      -5.830171     -5.005607      3.211546
  Mo     -4.088700     -4.291488      3.893437
  N      -3.110755     -5.490091      5.144836
  C      -2.396332     -6.666614      4.640351
  C      -3.046577     -7.194300      3.369081
  H      -2.403079     -7.481165      5.384224
  H      -1.332083     -6.422252      4.460682
  H      -4.002021     -7.668583      3.630364
  H      -2.405537     -7.966164      2.900126
  H      -6.641925     -6.223713      1.686235
  H      -5.926261     -7.131803      3.022758
  H      -4.517816     -5.515774      0.836743
  H      -4.453458     -7.287670      1.058573
  H      -1.417222     -3.664271      1.109480
  H      -3.028749     -4.029575      0.472620
  H      -1.318691     -5.609012      2.455009
  H      -1.901109     -6.157554      0.859139
  C      -5.352101      0.556100      1.136712
  C      -3.966578     -0.026258      1.385841
  N      -4.054409     -1.203679      2.230259
  C      -2.773112     -1.908021      2.379908
  C      -1.993472     -1.344613      3.577685
  C      -0.516249     -1.684191      3.617475
  F      -0.282593     -3.083612      3.760896
  C      -8.325156     -0.894184      3.524590
  C      -8.459121     -2.400577      3.666145
  N      -7.164043     -3.038035      3.469557
  C      -7.180657     -4.495446      3.457165
  C      -7.850805     -5.179532      4.682200
  C      -7.322943     -4.735855      6.034804
  F      -7.757297     -5.651044      7.044675
  C       0.248182     -4.513885      8.320344
  C      -0.130903     -5.047628      6.941883
  N      -1.329812     -4.415951      6.398054
  C      -2.663620     -5.030393      6.482312
  C      -2.793516     -6.105283      7.571251
  C      -4.226570     -6.594558      7.676224
  F      -4.327243     -7.536841      8.736498
  H      -5.271069      1.450611      0.519748
  H      -5.855255      0.816127      2.082498
  H      -5.998657     -0.159575      0.608044
  H      -3.329942      0.717592      1.892612
  H      -3.460134     -0.241080      0.412017
  H      -4.741428     -1.861841      1.860053
  H      -2.155648     -1.738880      1.464993
  H      -2.499970     -1.659384      4.508728
  H      -2.050504     -0.244456      3.534090
  H      -0.004333     -1.383816      2.682039
  H      -0.017914     -1.208380      4.478395
  H      -7.925880     -0.634684      2.534877
  H      -7.635273     -0.492467      4.277085
  H      -9.297734     -0.401372      3.659694
  H      -9.147521     -2.787014      2.898877
  H      -8.926124     -2.635457      4.646557
  H      -6.475797     -2.708329      4.156598
  H      -7.799384     -4.783606      2.585192
  H      -8.938089     -4.997477      4.637729
  H      -7.706480     -6.269412      4.592188
  H      -6.221518     -4.718499      6.060577
  H      -7.703441     -3.737120      6.327706
  H       0.395970     -3.420220      8.286468
  H       1.176777     -4.984447      8.672093
  H      -0.534129     -4.716550      9.056075
  H       0.689262     -4.821555      6.251524
  H      -0.199699     -6.156097      6.965838
  H      -1.183008     -4.106118      5.438555
  H      -3.384531     -4.236254      6.735472
  H      -2.129505     -6.969668      7.406854
  H      -2.503678     -5.657397      8.532668
  H      -4.927378     -5.769046      7.894447
  H      -4.557949     -7.101101      6.756343
  N      -4.518160     -3.047155      4.936927
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.794510620351
  N      -3.003658     -3.378430      2.479653
  C      -2.408390     -4.128808      1.368351
  C      -2.172345     -5.584955      1.747830
  N      -3.345059     -6.119919      2.445857
  C      -4.521382     -6.349713      1.594387
  C      -5.814105     -6.258756      2.410703
  N      -5.844954     -5.036324      3.214028
  Mo     -4.097094     -4.316970      3.889728
  N      -3.110216     -5.509075      5.145755
  C      -2.383734     -6.677875      4.645792
  C      -3.039233     -7.219006      3.375984
  H      -2.380096     -7.490552      5.395931
  H      -1.321296     -6.422101      4.462974
  H      -3.992391     -7.701841      3.644539
  H      -2.396030     -7.987881      2.906872
  H      -6.662948     -6.262782      1.698884
  H      -5.939789     -7.164237      3.041390
  H      -4.536496     -5.551564      0.835843
  H      -4.463948     -7.322314      1.069601
  H      -1.432183     -3.687550      1.093800
  H      -3.046642     -4.059586      0.461535
  H      -1.323659     -5.631807      2.448749
  H      -1.911454     -6.186245      0.855438
  C      -5.344987      0.662668      1.231330
  C      -3.982953      0.019546      1.444105
  N      -4.064508     -1.213946      2.258999
  C      -2.788833     -1.935153      2.380418
  C      -1.980829     -1.387976      3.572386
  C      -0.515334     -1.710265      3.552793
  F      -0.276443     -3.105012      3.636810
  C      -8.307856     -0.843779      3.427718
  C      -8.444821     -2.379379      3.626732
  N      -7.157185     -3.048683      3.451415
  C      -7.188385     -4.515254      3.460742
  C      -7.853288     -5.191545      4.696386
  C      -7.300559     -4.769620      6.029396
  F      -7.709037     -5.699080      6.999016
  C       0.178346     -4.474181      8.341830
  C      -0.157153     -5.021162      6.953934
  N      -1.355015     -4.406138      6.388798
  C      -2.672276     -5.029714      6.479972
  C      -2.767375     -6.085005      7.568839
  C      -4.163290     -6.612073      7.703305
  F      -4.200428     -7.539664      8.739339
  H      -5.259922      1.625163      0.638449
  H      -5.804032      0.888964      2.212594
  H      -6.016922     -0.036911      0.668211
  H      -3.321431      0.744244      1.972681
  H      -3.514845     -0.167674      0.446961
  H      -4.769969     -1.862715      1.866507
  H      -2.187267     -1.754048      1.463538
  H      -2.448084     -1.723619      4.494881
  H      -2.042065     -0.288257      3.564160
  H      -0.049847     -1.382296      2.623058
  H       0.011640     -1.252359      4.403918
  H      -7.910744     -0.615215      2.412926
  H      -7.612686     -0.406565      4.187057
  H      -9.278944     -0.331153      3.541333
  H      -9.138675     -2.797564      2.853209
  H      -8.910095     -2.581213      4.630507
  H      -6.465801     -2.707633      4.135726
  H      -7.812794     -4.810123      2.589954
  H      -8.933787     -5.003425      4.669391
  H      -7.721567     -6.278258      4.599979
  H      -6.212469     -4.750663      6.038405
  H      -7.657858     -3.795070      6.350148
  H       0.320038     -3.389553      8.284937
  H       1.103844     -4.933685      8.736697
  H      -0.638647     -4.671205      9.065467
  H       0.681746     -4.799498      6.267286
  H      -0.217029     -6.120254      7.001270
  H      -1.206515     -4.106790      5.427650
  H      -3.402390     -4.245104      6.731247
  H      -2.087429     -6.925741      7.393408
  H      -2.477846     -5.620988      8.518578
  H      -4.867490     -5.815247      7.947882
  H      -4.503054     -7.136124      6.802356
  N      -4.525632     -3.061301      4.922184
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.795506214285
  N      -3.001462     -3.366269      2.476752
  C      -2.407278     -4.122280      1.368374
  C      -2.166743     -5.575258      1.749664
  N      -3.335380     -6.111618      2.446448
  C      -4.505827     -6.346089      1.594252
  C      -5.797189     -6.251270      2.403200
  N      -5.834081     -5.027519      3.203585
  Mo     -4.094553     -4.306537      3.883645
  N      -3.107549     -5.490641      5.141814
  C      -2.378664     -6.661055      4.647041
  C      -3.028772     -7.206358      3.378391
  H      -2.375363     -7.470837      5.398189
  H      -1.317260     -6.405513      4.465385
  H      -3.979585     -7.689868      3.645760
  H      -2.383222     -7.975134      2.912304
  H      -6.639191     -6.258916      1.690738
  H      -5.923910     -7.152150      3.032517
  H      -4.519345     -5.553157      0.835061
  H      -4.447348     -7.320645      1.071925
  H      -1.434762     -3.680753      1.092730
  H      -3.044004     -4.058260      0.463463
  H      -1.320501     -5.617402      2.450195
  H      -1.903486     -6.178173      0.859036
  C      -5.365530      0.639846      1.252375
  C      -4.006432     -0.012335      1.430063
  N      -4.055821     -1.199715      2.259500
  C      -2.780896     -1.924402      2.368903
  C      -1.963145     -1.370691      3.547028
  C      -0.498979     -1.712880      3.521919
  F      -0.274267     -3.114482      3.613761
  C      -8.279306     -0.898768      3.506762
  C      -8.433023     -2.394308      3.637733
  N      -7.144691     -3.049762      3.455206
  C      -7.179227     -4.505628      3.442760
  C      -7.855969     -5.186337      4.665997
  C      -7.319093     -4.758666      6.006795
  F      -7.743768     -5.678557      6.979950
  C       0.197067     -4.493452      8.345824
  C      -0.151146     -5.039520      6.960902
  N      -1.344568     -4.406616      6.397179
  C      -2.675963     -5.012830      6.480403
  C      -2.802307     -6.065058      7.580374
  C      -4.219537     -6.574771      7.688114
  F      -4.297057     -7.500051      8.741987
  H      -5.321871      1.544449      0.649527
  H      -5.786053      0.907946      2.191138
  H      -6.031192     -0.036826      0.769167
  H      -3.341613      0.700902      1.895784
  H      -3.578077     -0.238591      0.456333
  H      -4.761432     -1.845093      1.906294
  H      -2.185562     -1.756189      1.445298
  H      -2.431987     -1.694440      4.476336
  H      -2.014784     -0.267097      3.530713
  H      -0.029418     -1.395904      2.587352
  H       0.033539     -1.255704      4.368912
  H      -7.861767     -0.638019      2.531959
  H      -7.598378     -0.513077      4.266200
  H      -9.248117     -0.397957      3.633099
  H      -9.113058     -2.767178      2.863681
  H      -8.917658     -2.623845      4.606805
  H      -6.461524     -2.731021      4.147183
  H      -7.796915     -4.788983      2.568845
  H      -8.938744     -5.002248      4.628676
  H      -7.717994     -6.270544      4.568681
  H      -6.225400     -4.741633      6.032844
  H      -7.682170     -3.782403      6.314968
  H       0.357193     -3.410337      8.278556
  H       1.117619     -4.968243      8.741750
  H      -0.624727     -4.671652      9.072347
  H       0.693079     -4.831357      6.272276
  H      -0.228945     -6.138225      7.010304
  H      -1.187813     -4.095213      5.440747
  H      -3.401042     -4.215999      6.718818
  H      -2.125626     -6.915526      7.423707
  H      -2.524776     -5.600836      8.537668
  H      -4.926993     -5.765965      7.909504
  H      -4.545266     -7.097599      6.776311
  N      -4.531272     -3.056500      4.924651
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.796323236018
  N      -2.989581     -3.345033      2.489949
  C      -2.393700     -4.104630      1.384000
  C      -2.162226     -5.557990      1.760533
  N      -3.333875     -6.092577      2.452874
  C      -4.499053     -6.322509      1.597043
  C      -5.788352     -6.224282      2.404339
  N      -5.824904     -5.002177      3.206706
  Mo     -4.087309     -4.286587      3.891475
  N      -3.109889     -5.478670      5.149666
  C      -2.390023     -6.654614      4.650528
  C      -3.037877     -7.188537      3.381245
  H      -2.394641     -7.466494      5.396370
  H      -1.326666     -6.408481      4.469590
  H      -3.991038     -7.663823      3.643693
  H      -2.394836     -7.960491      2.915202
  H      -6.629639     -6.230078      1.691014
  H      -5.916561     -7.126027      3.032930
  H      -4.508405     -5.531089      0.838378
  H      -4.442796     -7.298747      1.073327
  H      -1.419830     -3.667806      1.112783
  H      -3.026164     -4.037162      0.478024
  H      -1.319545     -5.604546      2.461893
  H      -1.898167     -6.159358      0.868358
  C      -5.346193      0.562701      1.168393
  C      -3.954260     -0.014128      1.392220
  N      -4.041709     -1.203963      2.226247
  C      -2.760567     -1.905849      2.375652
  C      -1.973582     -1.336472      3.561050
  C      -0.493696     -1.679817      3.582498
  F      -0.259142     -3.083639      3.720177
  C      -8.364875     -0.937137      3.544932
  C      -8.481212     -2.429885      3.657230
  N      -7.172253     -3.043065      3.464092
  C      -7.177128     -4.494611      3.442725
  C      -7.854986     -5.171997      4.665557
  C      -7.332137     -4.719824      6.024115
  F      -7.775870     -5.622911      7.050998
  C       0.289058     -4.543253      8.310199
  C      -0.116428     -5.060506      6.928838
  N      -1.319324     -4.418537      6.399184
  C      -2.666077     -5.016935      6.488904
  C      -2.818612     -6.091076      7.590274
  C      -4.275605     -6.563443      7.670463
  F      -4.422263     -7.516948      8.739587
  H      -5.275643      1.473335      0.567400
  H      -5.849133      0.803962      2.139605
  H      -5.996810     -0.158721      0.623509
  H      -3.311445      0.729434      1.908114
  H      -3.455058     -0.215121      0.402052
  H      -4.721894     -1.862737      1.850084
  H      -2.143138     -1.744073      1.457795
  H      -2.473922     -1.651068      4.502732
  H      -2.034570     -0.234987      3.518393
  H       0.015453     -1.379544      2.638710
  H       0.009902     -1.203478      4.437321
  H      -7.966246     -0.658160      2.576994
  H      -7.684422     -0.544593      4.301992
  H      -9.347087     -0.464584      3.681421
  H      -9.161939     -2.809530      2.886981
  H      -8.949269     -2.681632      4.618846
  H      -6.492961     -2.717242      4.161302
  H      -7.789621     -4.785267      2.567916
  H      -8.943814     -4.986563      4.612203
  H      -7.711840     -6.264383      4.581734
  H      -6.224659     -4.705545      6.059182
  H      -7.719267     -3.709074      6.302312
  H       0.455191     -3.449231      8.278414
  H       1.212496     -5.027419      8.650439
  H      -0.485524     -4.737065      9.049639
  H       0.697288     -4.837508      6.231808
  H      -0.199426     -6.169360      6.948032
  H      -1.171260     -4.100708      5.444942
  H      -3.379813     -4.211045      6.734918
  H      -2.160231     -6.964128      7.437572
  H      -2.534937     -5.643120      8.558354
  H      -4.973969     -5.727226      7.879670
  H      -4.598525     -7.057970      6.736466
  N      -4.509848     -3.048230      4.940337
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.795650000980
  N      -3.016452     -3.341297      2.499552
  C      -2.423110     -4.091828      1.386830
  C      -2.174397     -5.546198      1.761478
  N      -3.338990     -6.093436      2.464246
  C      -4.514454     -6.334146      1.619572
  C      -5.800704     -6.247910      2.443890
  N      -5.839835     -5.020532      3.237619
  Mo     -4.098523     -4.288626      3.907310
  N      -3.090983     -5.477911      5.153140
  C      -2.366128     -6.646254      4.648414
  C      -3.022982     -7.188820      3.387133
  H      -2.355503     -7.455938      5.398095
  H      -1.306195     -6.390166      4.456647
  H      -3.970157     -7.675103      3.659784
  H      -2.376621     -7.953431      2.913344
  H      -6.654069     -6.265112      1.738568
  H      -5.912769     -7.149833      3.082040
  H      -4.541568     -5.540747      0.857274
  H      -4.452418     -7.309414      1.096696
  H      -1.452139     -3.645679      1.105918
  H      -3.066712     -4.026483      0.485164
  H      -1.323360     -5.585655      2.457204
  H      -1.910427     -6.143304      0.866560
  C      -5.355719      0.587727      1.183632
  C      -3.972589     -0.010691      1.421419
  N      -4.068796     -1.194944      2.256020
  C      -2.790235     -1.901181      2.399266
  C      -2.000770     -1.347101      3.596888
  C      -0.520962     -1.689368      3.622254
  F      -0.291184     -3.092007      3.746363
  C      -8.389364     -0.849395      3.350656
  C      -8.490216     -2.398123      3.597982
  N      -7.186676     -3.044288      3.439605
  C      -7.191845     -4.513101      3.466530
  C      -7.866643     -5.177199      4.702933
  C      -7.338445     -4.716710      6.047879
  F      -7.787135     -5.606959      7.071453
  C       0.303725     -4.598730      8.320885
  C      -0.106212     -5.089514      6.927356
  N      -1.298997     -4.430533      6.411913
  C      -2.635800     -5.021536      6.490910
  C      -2.766285     -6.098510      7.566667
  C      -4.185300     -6.596421      7.670085
  F      -4.282627     -7.542657      8.703117
  H      -5.277821      1.483296      0.582149
  H      -5.851631      0.842172      2.132638
  H      -6.014070     -0.113876      0.649226
  H      -3.320854      0.720554      1.934197
  H      -3.475473     -0.220656      0.441107
  H      -4.753045     -1.850215      1.879382
  H      -2.175366     -1.727035      1.483340
  H      -2.502543     -1.671439      4.531639
  H      -2.057954     -0.245767      3.566108
  H      -0.010518     -1.377757      2.685398
  H      -0.016977     -1.223680      4.483634
  H      -8.003969     -0.643305      2.316695
  H      -7.696447     -0.366953      4.102146
  H      -9.371006     -0.350986      3.451374
  H      -9.180188     -2.856057      2.830154
  H      -8.947912     -2.586518      4.612187
  H      -6.502006     -2.675428      4.126060
  H      -7.804771     -4.825044      2.591789
  H      -8.953000     -4.995491      4.650430
  H      -7.722798     -6.270756      4.632274
  H      -6.239889     -4.714910      6.078859
  H      -7.706859     -3.704588      6.320691
  H       0.480788     -3.511200      8.308770
  H       1.217594     -5.093114      8.657860
  H      -0.473187     -4.797360      9.054811
  H       0.704964     -4.865936      6.230431
  H      -0.199720     -6.194453      6.933275
  H      -1.153568     -4.090510      5.463739
  H      -3.338231     -4.221580      6.751043
  H      -2.109973     -6.956413      7.390161
  H      -2.472709     -5.652884      8.525689
  H      -4.870564     -5.783192      7.906569
  H      -4.523117     -7.098500      6.757512
  N      -4.524488     -3.056944      4.958816
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.795992307282
  N      -3.024843     -3.364114      2.471704
  C      -2.431740     -4.118110      1.360729
  C      -2.178242     -5.570856      1.745475
  N      -3.340978     -6.117973      2.451992
  C      -4.518476     -6.365743      1.606926
  C      -5.807738     -6.273638      2.425065
  N      -5.847610     -5.042032      3.214838
  Mo     -4.105765     -4.308632      3.884692
  N      -3.094523     -5.483626      5.139192
  C      -2.362003     -6.651776      4.645780
  C      -3.018600     -7.209252      3.384795
  H      -2.347852     -7.456680      5.402658
  H      -1.303572     -6.391343      4.454846
  H      -3.964292     -7.699716      3.662719
  H      -2.371649     -7.974649      2.915112
  H      -6.657713     -6.294319      1.718273
  H      -5.922842     -7.170828      3.065802
  H      -4.544149     -5.577427      0.840124
  H      -4.456365     -7.342359      1.090432
  H      -1.460882     -3.670199      1.076646
  H      -3.076668     -4.058754      0.457515
  H      -1.325099     -5.603992      2.442640
  H      -1.914172     -6.172724      0.854149
  C      -5.336011      0.685765      1.195397
  C      -3.981613      0.031331      1.426813
  N      -4.079427     -1.193115      2.242483
  C      -2.807226     -1.919911      2.373163
  C      -2.011240     -1.374430      3.572988
  C      -0.545184     -1.705191      3.571766
  F      -0.311013     -3.101558      3.664631
  C      -8.274274     -0.903493      3.471701
  C      -8.432156     -2.407326      3.639873
  N      -7.154430     -3.063452      3.452018
  C      -7.193803     -4.522844      3.451809
  C      -7.865995     -5.202712      4.678446
  C      -7.325248     -4.765959      6.006760
  F      -7.754433     -5.672317      6.976441
  C       0.218230     -4.558359      8.343071
  C      -0.144827     -5.075963      6.948475
  N      -1.327448     -4.415076      6.400304
  C      -2.656307     -5.002069      6.475028
  C      -2.782233     -6.037117      7.576806
  C      -4.183103     -6.542213      7.698620
  F      -4.248950     -7.440533      8.757984
  H      -5.236655      1.637129      0.606440
  H      -5.802684      0.919353      2.155983
  H      -6.009622      0.006269      0.633538
  H      -3.319693      0.746100      1.957409
  H      -3.502307     -0.163699      0.441238
  H      -4.786859     -1.836575      1.846036
  H      -2.197638     -1.738262      1.461799
  H      -2.492879     -1.705912      4.492651
  H      -2.066982     -0.273174      3.559390
  H      -0.065865     -1.380690      2.645867
  H      -0.029107     -1.248138      4.428654
  H      -7.868109     -0.658732      2.473449
  H      -7.585345     -0.500391      4.212628
  H      -9.233487     -0.402390      3.604201
  H      -9.118212     -2.795970      2.881295
  H      -8.907242     -2.623389      4.628051
  H      -6.469328     -2.736522      4.133583
  H      -7.814498     -4.810758      2.581371
  H      -8.946340     -5.023575      4.645121
  H      -7.724867     -6.286287      4.585786
  H      -6.242465     -4.758419      6.030867
  H      -7.671913     -3.790681      6.310077
  H       0.397359     -3.482743      8.295106
  H       1.128607     -5.053443      8.731610
  H      -0.606336     -4.734594      9.069146
  H       0.699499     -4.873994      6.255961
  H      -0.243811     -6.170907      6.984158
  H      -1.167469     -4.081617      5.451431
  H      -3.370556     -4.198082      6.709738
  H      -2.108623     -6.889108      7.425768
  H      -2.502743     -5.560793      8.521345
  H      -4.887915     -5.728649      7.910377
  H      -4.507892     -7.084005      6.802098
  N      -4.543433     -3.057651      4.931591
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.796785964947
  N      -2.990637     -3.352627      2.477007
  C      -2.403880     -4.114986      1.366871
  C      -2.158787     -5.564894      1.750890
  N      -3.320735     -6.102954      2.454545
  C      -4.488835     -6.339737      1.605127
  C      -5.774112     -6.240723      2.418687
  N      -5.812404     -5.013034      3.213439
  Mo     -4.074696     -4.293226      3.890584
  N      -3.084409     -5.471875      5.146094
  C      -2.363651     -6.649194      4.652163
  C      -3.014632     -7.194218      3.386201
  H      -2.363744     -7.455533      5.403739
  H      -1.302093     -6.402186      4.466676
  H      -3.964021     -7.672560      3.657006
  H      -2.372723     -7.964947      2.918566
  H      -6.619624     -6.256558      1.711749
  H      -5.894010     -7.136891      3.054900
  H      -4.504347     -5.553276      0.842789
  H      -4.432196     -7.316742      1.085508
  H      -1.434734     -3.674152      1.081546
  H      -3.046904     -4.055963      0.466005
  H      -1.309610     -5.603073      2.446634
  H      -1.898438     -6.168181      0.859111
  C      -5.370139      0.608546      1.234786
  C      -3.994033      0.005455      1.431153
  N      -4.047416     -1.196864      2.246279
  C      -2.768258     -1.910634      2.370679
  C      -1.976131     -1.353307      3.559210
  C      -0.512412     -1.687658      3.555380
  F      -0.276512     -3.085750      3.660411
  C      -8.383492     -0.933305      3.484306
  C      -8.482045     -2.433773      3.622055
  N      -7.163814     -3.048621      3.458334
  C      -7.164279     -4.504170      3.445190
  C      -7.839683     -5.182236      4.667506
  C      -7.320842     -4.721419      6.016023
  F      -7.779243     -5.607017      7.032701
  C       0.316781     -4.597694      8.306392
  C      -0.095481     -5.119048      6.935252
  N      -1.283908     -4.434085      6.406690
  C      -2.645645     -4.999913      6.486012
  C      -2.836866     -6.049602      7.611365
  C      -4.310691     -6.492236      7.674749
  F      -4.491379     -7.412854      8.774630
  H      -5.313863      1.539861      0.646069
  H      -5.842470      0.840171      2.194076
  H      -6.011504     -0.089896      0.703165
  H      -3.359230      0.736565      1.932998
  H      -3.521423     -0.191380      0.449528
  H      -4.738611     -1.847194      1.870604
  H      -2.160474     -1.739073      1.455146
  H      -2.456951     -1.675518      4.484046
  H      -2.034390     -0.253012      3.537404
  H      -0.031409     -1.374838      2.624088
  H       0.000887     -1.223118      4.409272
  H      -7.982545     -0.665256      2.516241
  H      -7.716136     -0.516682      4.251547
  H      -9.379510     -0.465635      3.592531
  H      -9.154675     -2.839615      2.846317
  H      -8.953354     -2.667009      4.587949
  H      -6.495488     -2.720499      4.164773
  H      -7.775569     -4.803194      2.570278
  H      -8.926565     -5.003872      4.617564
  H      -7.689772     -6.270082      4.583044
  H      -6.220922     -4.719162      6.061735
  H      -7.690097     -3.717606      6.284572
  H       0.513222     -3.511423      8.249370
  H       1.233245     -5.113639      8.664501
  H      -0.485012     -4.758639      9.051778
  H       0.737549     -4.927910      6.231175
  H      -0.210820     -6.222647      6.968291
  H      -1.125313     -4.101592      5.458826
  H      -3.352874     -4.170193      6.705600
  H      -2.183573     -6.937327      7.490658
  H      -2.564475     -5.588023      8.576929
  H      -5.013876     -5.636753      7.843848
  H      -4.617340     -7.003679      6.739800
  N      -4.499833     -3.054005      4.941777
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.796686570313
  N      -3.027782     -3.326769      2.499780
  C      -2.436206     -4.085961      1.391804
  C      -2.181082     -5.534335      1.770855
  N      -3.337598     -6.084009      2.475086
  C      -4.504773     -6.336917      1.631194
  C      -5.786913     -6.249145      2.448564
  N      -5.835008     -5.015688      3.234039
  Mo     -4.105785     -4.275393      3.908818
  N      -3.085771     -5.449804      5.156800
  C      -2.360941     -6.621925      4.657301
  C      -3.016311     -7.172663      3.401263
  H      -2.346531     -7.426299      5.411881
  H      -1.302444     -6.366111      4.460920
  H      -3.959471     -7.660645      3.678018
  H      -2.367623     -7.936611      2.929641
  H      -6.634330     -6.279051      1.745021
  H      -5.893552     -7.143395      3.090775
  H      -4.533283     -5.552199      0.866006
  H      -4.438787     -7.316353      1.115299
  H      -1.471166     -3.640559      1.108197
  H      -3.077432     -4.029856      0.493248
  H      -1.332544     -5.565637      2.464473
  H      -1.914924     -6.134696      0.878979
  C      -5.339027      0.591876      1.132440
  C      -3.954282      0.009074      1.395148
  N      -4.067100     -1.177498      2.221375
  C      -2.790933     -1.888484      2.390470
  C      -2.019444     -1.326755      3.590584
  C      -0.537673     -1.697986      3.648929
  F      -0.329188     -3.108981      3.808484
  C      -8.382949     -0.940263      3.443080
  C      -8.496489     -2.433011      3.602791
  N      -7.185071     -3.055980      3.446468
  C      -7.190415     -4.510604      3.447753
  C      -7.883958     -5.174737      4.670554
  C      -7.383915     -4.693258      6.024777
  F      -7.875565     -5.550761      7.069991
  C       0.355667     -4.659153      8.295662
  C      -0.091381     -5.128545      6.907347
  N      -1.273284     -4.436094      6.422162
  C      -2.623014     -4.996719      6.494035
  C      -2.779933     -6.065750      7.573497
  C      -4.206123     -6.541151      7.668119
  F      -4.330038     -7.482262      8.700223
  H      -5.246449      1.492517      0.543012
  H      -5.863049      0.828835      2.073867
  H      -5.979493     -0.106680      0.574580
  H      -3.321119      0.742067      1.925634
  H      -3.431121     -0.191723      0.426876
  H      -4.745724     -1.826498      1.827491
  H      -2.156922     -1.729323      1.481998
  H      -2.550872     -1.630999      4.525509
  H      -2.060778     -0.220269      3.536802
  H       0.002271     -1.413136      2.711146
  H      -0.045205     -1.225233      4.512721
  H      -7.970890     -0.692199      2.463809
  H      -7.718292     -0.522289      4.199203
  H      -9.368358     -0.462253      3.551703
  H      -9.160863     -2.837784      2.832327
  H      -8.980590     -2.653195      4.571320
  H      -6.519611     -2.719463      4.151033
  H      -7.790041     -4.812214      2.567752
  H      -8.972243     -4.995170      4.600126
  H      -7.732588     -6.265872      4.607353
  H      -6.276304     -4.704833      6.083749
  H      -7.753132     -3.666680      6.260192
  H       0.550969     -3.576756      8.295431
  H       1.262240     -5.171098      8.603145
  H      -0.402510     -4.851379      9.041660
  H       0.710401     -4.914504      6.202019
  H      -0.211911     -6.229486      6.894606
  H      -1.120755     -4.070325      5.487706
  H      -3.307402     -4.180545      6.746653
  H      -2.140354     -6.935466      7.406009
  H      -2.484397     -5.620071      8.532260
  H      -4.870390     -5.720011      7.894680
  H      -4.548376     -7.038948      6.760292
  N      -4.539650     -3.053544      4.975926
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.798111713524
  N      -3.032763     -3.343386      2.481526
  C      -2.447645     -4.090707      1.362704
  C      -2.178314     -5.542561      1.743631
  N      -3.331978     -6.104086      2.461725
  C      -4.518183     -6.368984      1.628191
  C      -5.802621     -6.285619      2.462142
  N      -5.845738     -5.044526      3.236936
  Mo     -4.102946     -4.295443      3.897004
  N      -3.070465     -5.466803      5.141749
  C      -2.327791     -6.627377      4.646059
  C      -2.987528     -7.192053      3.392019
  H      -2.299593     -7.431155      5.405422
  H      -1.272272     -6.354935      4.447134
  H      -3.926562     -7.694859      3.677753
  H      -2.333373     -7.949981      2.917701
  H      -6.665046     -6.323378      1.762954
  H      -5.900717     -7.179868      3.118170
  H      -4.562157     -5.585130      0.851070
  H      -4.450730     -7.349911      1.118332
  H      -1.481740     -3.635286      1.066379
  H      -3.105030     -4.033718      0.467241
  H      -1.317438     -5.567940      2.432680
  H      -1.915357     -6.140106      0.848639
  C      -5.343213      0.659288      1.192767
  C      -3.974288      0.031379      1.435504
  N      -4.084927     -1.186450      2.246875
  C      -2.811104     -1.902313      2.385181
  C      -2.019408     -1.355528      3.588154
  C      -0.544195     -1.686155      3.602338
  F      -0.309075     -3.084970      3.699613
  C      -8.335459     -0.892757      3.373222
  C      -8.462481     -2.424096      3.613934
  N      -7.176341     -3.070719      3.438755
  C      -7.197370     -4.537304      3.466887
  C      -7.868747     -5.202876      4.704331
  C      -7.338708     -4.733356      6.033457
  F      -7.790864     -5.608729      7.041392
  C       0.304934     -4.654176      8.325491
  C      -0.112137     -5.130758      6.928754
  N      -1.288622     -4.431910      6.416552
  C      -2.633333     -4.993529      6.481407
  C      -2.801689     -6.036977      7.585519
  C      -4.228492     -6.521101      7.668535
  F      -4.348721     -7.417614      8.745716
  H      -5.247599      1.591059      0.614327
  H      -5.837656      0.886216      2.151537
  H      -6.005251     -0.027399      0.618569
  H      -3.319782      0.751778      1.979072
  H      -3.474508     -0.157928      0.451282
  H      -4.775446     -1.831153      1.844626
  H      -2.196557     -1.723840      1.472090
  H      -2.512328     -1.689839      4.514710
  H      -2.079307     -0.256530      3.573637
  H      -0.045729     -1.360127      2.672687
  H      -0.036516     -1.230149      4.467342
  H      -7.951599     -0.681558      2.340358
  H      -7.633241     -0.429060      4.101975
  H      -9.299556     -0.396738      3.494518
  H      -9.157879     -2.866019      2.864898
  H      -8.919588     -2.616032      4.626186
  H      -6.487764     -2.708011      4.116253
  H      -7.814691     -4.844752      2.596674
  H      -8.953390     -5.030070      4.656447
  H      -7.718371     -6.293089      4.636133
  H      -6.250499     -4.739348      6.065171
  H      -7.686204     -3.728846      6.300654
  H       0.521051     -3.574908      8.301021
  H       1.204933     -5.185122      8.678693
  H      -0.497702     -4.821695      9.059756
  H       0.712935     -4.936296      6.226265
  H      -0.241078     -6.228287      6.943205
  H      -1.129363     -4.072187      5.475712
  H      -3.333356     -4.177282      6.707958
  H      -2.137283     -6.899648      7.447967
  H      -2.533540     -5.568114      8.544274
  H      -4.933796     -5.692122      7.851782
  H      -4.534431     -7.062646      6.755618
  N      -4.532562     -3.057382      4.947501
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.799424412628
  N      -3.027444     -3.345112      2.473236
  C      -2.448023     -4.108106      1.359783
  C      -2.174606     -5.552106      1.752399
  N      -3.320238     -6.104707      2.471438
  C      -4.492164     -6.371026      1.637616
  C      -5.770575     -6.283181      2.462005
  N      -5.823317     -5.044354      3.238746
  Mo     -4.091284     -4.291205      3.897761
  N      -3.057313     -5.444717      5.146108
  C      -2.330327     -6.618777      4.655846
  C      -2.986456     -7.184649      3.403599
  H      -2.312830     -7.414634      5.417109
  H      -1.274786     -6.362421      4.456567
  H      -3.924010     -7.675849      3.687867
  H      -2.338698     -7.947723      2.932189
  H      -6.620103     -6.322978      1.765015
  H      -5.869303     -7.171289      3.109204
  H      -4.528951     -5.593331      0.868003
  H      -4.423986     -7.352312      1.128449
  H      -1.488660     -3.656287      1.056145
  H      -3.105155     -4.065645      0.467489
  H      -1.318131     -5.569430      2.440283
  H      -1.913233     -6.158358      0.863159
  C      -5.361587      0.674305      1.265548
  C      -3.994450      0.049648      1.476110
  N      -4.072470     -1.179519      2.259286
  C      -2.799098     -1.903728      2.377754
  C      -1.999302     -1.363098      3.573122
  C      -0.538109     -1.702890      3.565608
  F      -0.309700     -3.101241      3.646402
  C      -8.400126     -0.939819      3.372739
  C      -8.494075     -2.441908      3.550723
  N      -7.173264     -3.074795      3.435091
  C      -7.177721     -4.535588      3.451218
  C      -7.862342     -5.202514      4.676223
  C      -7.364212     -4.706738      6.015835
  F      -7.856949     -5.549722      7.041445
  C       0.363273     -4.702096      8.296815
  C      -0.083031     -5.190083      6.923877
  N      -1.245223     -4.451169      6.426429
  C      -2.610540     -4.974240      6.485268
  C      -2.815941     -6.002793      7.602437
  C      -4.261042     -6.433369      7.688950
  F      -4.425585     -7.322502      8.776438
  H      -5.281354      1.637524      0.715650
  H      -5.851186      0.868366      2.227957
  H      -6.002053     -0.000152      0.681369
  H      -3.359797      0.763444      2.014489
  H      -3.504947     -0.122065      0.495743
  H      -4.765835     -1.815525      1.852875
  H      -2.191119     -1.725699      1.463961
  H      -2.480377     -1.692360      4.492793
  H      -2.048303     -0.263271      3.564406
  H      -0.059049     -1.377618      2.640889
  H      -0.019103     -1.254943      4.426121
  H      -7.962781     -0.705250      2.399468
  H      -7.756137     -0.498014      4.148532
  H      -9.401840     -0.461818      3.439625
  H      -9.141558     -2.867266      2.764188
  H      -9.002827     -2.647725      4.512604
  H      -6.519818     -2.728075      4.148842
  H      -7.779986     -4.844133      2.572872
  H      -8.951075     -5.043515      4.609907
  H      -7.692341     -6.288619      4.615282
  H      -6.269588     -4.727879      6.080945
  H      -7.712789     -3.693698      6.246939
  H       0.598524     -3.630094      8.249983
  H       1.257702     -5.253530      8.638984
  H      -0.435644     -4.836934      9.047324
  H       0.746645     -5.030349      6.210088
  H      -0.245376     -6.284438      6.947672
  H      -1.075644     -4.073202      5.498471
  H      -3.288996     -4.127311      6.697690
  H      -2.181029     -6.895807      7.485291
  H      -2.535184     -5.531793      8.549070
  H      -4.931665     -5.575772      7.854501
  H      -4.584750     -6.964740      6.789861
  N      -4.527508     -3.061269      4.958716
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.798541764821
  N      -3.036169     -3.322817      2.472269
  C      -2.460102     -4.082685      1.355219
  C      -2.179920     -5.525924      1.740762
  N      -3.318354     -6.087129      2.468038
  C      -4.496967     -6.365156      1.641932
  C      -5.770337     -6.282613      2.478610
  N      -5.822599     -5.035357      3.243489
  Mo     -4.092506     -4.274091      3.896726
  N      -3.042813     -5.423743      5.137008
  C      -2.304809     -6.591101      4.646154
  C      -2.966268     -7.165170      3.400258
  H      -2.271657     -7.385836      5.411686
  H      -1.251896     -6.321736      4.437527
  H      -3.898420     -7.667601      3.693583
  H      -2.311851     -7.921788      2.925535
  H      -6.631132     -6.338723      1.788658
  H      -5.853439     -7.166930      3.140566
  H      -4.546734     -5.591206      0.865802
  H      -4.426908     -7.349428      1.137849
  H      -1.504612     -3.629231      1.047093
  H      -3.121009     -4.039955      0.467971
  H      -1.319076     -5.541697      2.422086
  H      -1.920105     -6.127904      0.847890
  C      -5.356156      0.638028      1.170737
  C      -3.978308      0.048306      1.428449
  N      -4.080202     -1.168282      2.217013
  C      -2.805014     -1.883480      2.370872
  C      -2.035042     -1.329934      3.574839
  C      -0.562388     -1.717064      3.634162
  F      -0.369261     -3.129462      3.791585
  C      -8.364647     -0.980790      3.429616
  C      -8.471405     -2.478346      3.630291
  N      -7.170743     -3.078002      3.450800
  C      -7.178786     -4.529704      3.455962
  C      -7.867947     -5.192281      4.680724
  C      -7.376002     -4.690837      6.016976
  F      -7.887451     -5.518137      7.051632
  C       0.384821     -4.754660      8.309841
  C      -0.074730     -5.206887      6.920789
  N      -1.229019     -4.448124      6.435088
  C      -2.602022     -4.957617      6.480005
  C      -2.839633     -5.989785      7.597815
  C      -4.304428     -6.425982      7.626014
  F      -4.512273     -7.313817      8.719902
  H      -5.264930      1.566862      0.612776
  H      -5.885486      0.840626      2.105360
  H      -5.975638     -0.040555      0.589452
  H      -3.364099      0.771488      1.982133
  H      -3.447553     -0.122878      0.463109
  H      -4.757850     -1.806845      1.795896
  H      -2.175687     -1.715621      1.464647
  H      -2.571147     -1.627472      4.501160
  H      -2.060914     -0.220627      3.522417
  H      -0.022748     -1.437616      2.703104
  H      -0.068601     -1.251253      4.498546
  H      -8.001838     -0.731988      2.436424
  H      -7.669163     -0.531612      4.142503
  H      -9.339179     -0.529843      3.568137
  H      -9.160569     -2.916056      2.893859
  H      -8.917394     -2.693438      4.616396
  H      -6.497137     -2.739079      4.136682
  H      -7.782274     -4.834023      2.581213
  H      -8.953513     -5.030022      4.613678
  H      -7.703260     -6.276491      4.624835
  H      -6.281468     -4.716347      6.088387
  H      -7.717513     -3.669951      6.231135
  H       0.632884     -3.682279      8.292300
  H       1.273317     -5.317415      8.637189
  H      -0.407796     -4.904371      9.057117
  H       0.754609     -5.040007      6.211065
  H      -0.253529     -6.300360      6.918910
  H      -1.053694     -4.053024      5.513528
  H      -3.275257     -4.106606      6.685470
  H      -2.199110     -6.880126      7.494694
  H      -2.586889     -5.521827      8.568244
  H      -4.991788     -5.572302      7.765807
  H      -4.594036     -6.960084      6.699541
  N      -4.530306     -3.049770      4.964902
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5612.010809086225
  N      -3.050904     -3.327554      2.483000
  C      -2.480309     -4.079380      1.358438
  C      -2.187768     -5.523556      1.744873
  N      -3.322799     -6.095316      2.481131
  C      -4.509574     -6.386955      1.662029
  C      -5.782893     -6.313463      2.508879
  N      -5.836026     -5.059224      3.262186
  Mo     -4.103455     -4.283294      3.910607
  N      -3.039296     -5.432263      5.148493
  C      -2.289416     -6.590228      4.655940
  C      -2.953138     -7.172197      3.413916
  H      -2.243187     -7.385577      5.424242
  H      -1.238920     -6.307347      4.442485
  H      -3.881189     -7.687495      3.712452
  H      -2.291336     -7.922473      2.937302
  H      -6.653791     -6.380348      1.822006
  H      -5.855582     -7.197547      3.182793
  H      -4.573539     -5.613948      0.876885
  H      -4.433283     -7.373556      1.163309
  H      -1.525901     -3.617581      1.039215
  H      -3.154380     -4.037794      0.475514
  H      -1.319100     -5.532825      2.422369
  H      -1.928667     -6.123410      0.850188
  C      -5.341113      0.679032      1.204270
  C      -3.971315      0.057423      1.458830
  N      -4.092666     -1.169757      2.244369
  C      -2.819986     -1.888184      2.388027
  C      -2.032273     -1.339571      3.587979
  C      -0.561236     -1.675575      3.602885
  F      -0.326987     -3.074014      3.707368
  C      -8.374727     -0.947906      3.331567
  C      -8.490031     -2.451845      3.554584
  N      -7.182372     -3.090032      3.430385
  C      -7.191707     -4.551298      3.463489
  C      -7.884293     -5.199850      4.697579
  C      -7.391802     -4.688065      6.035001
  F      -7.909512     -5.505471      7.085896
  C       0.398406     -4.777993      8.304721
  C      -0.076884     -5.210175      6.911750
  N      -1.231857     -4.453153      6.443708
  C      -2.597459     -4.966267      6.490344
  C      -2.817287     -6.003395      7.595140
  C      -4.261659     -6.456093      7.642701
  F      -4.437890     -7.342288      8.723768
  H      -5.237271      1.617192      0.653202
  H      -5.858693      0.879812      2.152976
  H      -5.985958      0.009699      0.604782
  H      -3.331823      0.767958      2.022744
  H      -3.451509     -0.112545      0.483832
  H      -4.773187     -1.805380      1.819077
  H      -2.199792     -1.715191      1.475942
  H      -2.527578     -1.665732      4.515740
  H      -2.087678     -0.242496      3.568641
  H      -0.060637     -1.358234      2.671230
  H      -0.056183     -1.216976      4.466798
  H      -7.951819     -0.738793      2.330677
  H      -7.714901     -0.495030      4.081663
  H      -9.357183     -0.458407      3.415262
  H      -9.145496     -2.888818      2.785466
  H      -8.987988     -2.637786      4.536973
  H      -6.523309     -2.731359      4.133658
  H      -7.789446     -4.868124      2.584081
  H      -8.971910     -5.036658      4.621249
  H      -7.718466     -6.290120      4.656661
  H      -6.293732     -4.721183      6.104414
  H      -7.733139     -3.651631      6.237436
  H       0.652697     -3.705329      8.304891
  H       1.282634     -5.344569      8.615458
  H      -0.379850     -4.934739      9.051887
  H       0.734561     -5.036217      6.197752
  H      -0.255005     -6.302503      6.900239
  H      -1.061631     -4.052256      5.523743
  H      -3.268298     -4.124111      6.704801
  H      -2.174925     -6.883657      7.475134
  H      -2.556857     -5.537118      8.560693
  H      -4.945420     -5.612177      7.798864
  H      -4.559469     -6.997116      6.727354
  N      -4.539515     -3.058184      4.974505
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.799532918930
  N      -3.051540     -3.330245      2.483961
  C      -2.481221     -4.081294      1.359068
  C      -2.187628     -5.526062      1.746084
  N      -3.322679     -6.098634      2.482980
  C      -4.509451     -6.390570      1.663711
  C      -5.783677     -6.316924      2.510080
  N      -5.836826     -5.062509      3.262621
  Mo     -4.103831     -4.286612      3.912183
  N      -3.038673     -5.434952      5.151172
  C      -2.288497     -6.592383      4.658420
  C      -2.952308     -7.175625      3.416182
  H      -2.241705     -7.387463      5.427138
  H      -1.238273     -6.308883      4.444606
  H      -3.880147     -7.691532      3.714966
  H      -2.290289     -7.925684      2.939551
  H      -6.654384     -6.383610      1.822734
  H      -5.857226     -7.200911      3.184420
  H      -4.573404     -5.617149      0.877935
  H      -4.432490     -7.377170      1.165087
  H      -1.526472     -3.618468      1.039263
  H      -3.156149     -4.039646      0.475882
  H      -1.318169     -5.534765      2.423643
  H      -1.928540     -6.125826      0.851356
  C      -5.341327      0.686332      1.211846
  C      -3.973338      0.059693      1.465907
  N      -4.094429     -1.171650      2.250455
  C      -2.821789     -1.889913      2.390756
  C      -2.031181     -1.342959      3.590995
  C      -0.563116     -1.675958      3.599440
  F      -0.328137     -3.072050      3.696135
  C      -8.381468     -0.934196      3.315341
  C      -8.494600     -2.441520      3.543538
  N      -7.184432     -3.089689      3.425335
  C      -7.192496     -4.554692      3.462036
  C      -7.884505     -5.204254      4.696690
  C      -7.391347     -4.691664      6.034997
  F      -7.907587     -5.509382      7.085744
  C       0.399073     -4.779141      8.302197
  C      -0.078367     -5.209686      6.910060
  N      -1.233190     -4.453605      6.444793
  C      -2.596500     -4.967461      6.493085
  C      -2.812469     -6.003446      7.596851
  C      -4.249812     -6.460246      7.651232
  F      -4.416248     -7.343750      8.729941
  H      -5.236260      1.629602      0.660875
  H      -5.857217      0.886175      2.164208
  H      -5.989896      0.015675      0.607631
  H      -3.331639      0.769617      2.032268
  H      -3.455027     -0.108931      0.489632
  H      -4.775951     -1.807144      1.824766
  H      -2.203385     -1.714195      1.478687
  H      -2.521843     -1.671101      4.516274
  H      -2.086407     -0.248098      3.575975
  H      -0.068685     -1.355648      2.669494
  H      -0.054403     -1.219819      4.462892
  H      -7.953392     -0.731533      2.309508
  H      -7.722591     -0.478032      4.068819
  H      -9.367991     -0.437866      3.393550
  H      -9.148463     -2.880713      2.771671
  H      -8.997808     -2.621732      4.528087
  H      -6.524537     -2.727906      4.131462
  H      -7.789268     -4.872959      2.580883
  H      -8.973127     -5.042390      4.619481
  H      -7.717017     -6.295749      4.656421
  H      -6.292792     -4.724701      6.103782
  H      -7.733573     -3.654164      6.238150
  H       0.652922     -3.706790      8.302625
  H       1.283669     -5.345587      8.610599
  H      -0.377208     -4.936605      9.050522
  H       0.730145     -5.035244      6.194503
  H      -0.255893     -6.301185      6.898803
  H      -1.064848     -4.051113      5.521260
  H      -3.271226     -4.120988      6.707352
  H      -2.168664     -6.881078      7.474634
  H      -2.551126     -5.536483      8.559088
  H      -4.933195     -5.619015      7.810434
  H      -4.549853     -7.002472      6.740660
  N      -4.540490     -3.061257      4.975023
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.796282471656
  N      -3.031799     -3.321873      2.469795
  C      -2.462215     -4.088043      1.353979
  C      -2.182890     -5.528038      1.738791
  N      -3.316093     -6.084250      2.465606
  C      -4.489358     -6.363540      1.641726
  C      -5.759977     -6.276713      2.477105
  N      -5.816700     -5.029797      3.240421
  Mo     -4.088761     -4.270918      3.893282
  N      -3.042727     -5.415250      5.133673
  C      -2.305686     -6.583025      4.641323
  C      -2.965289     -7.157759      3.396180
  H      -2.272329     -7.375129      5.404859
  H      -1.254946     -6.315189      4.430727
  H      -3.894427     -7.657415      3.687337
  H      -2.310932     -7.913397      2.921867
  H      -6.614442     -6.334246      1.790517
  H      -5.841406     -7.155611      3.136187
  H      -4.535808     -5.596147      0.867253
  H      -4.419553     -7.349501      1.140659
  H      -1.511450     -3.638749      1.041910
  H      -3.124341     -4.049109      0.471735
  H      -1.325112     -5.544642      2.417422
  H      -1.925164     -6.131147      0.846505
  C      -5.367302      0.626904      1.185971
  C      -3.985513      0.048176      1.425840
  N      -4.072245     -1.166841      2.206866
  C      -2.795765     -1.883545      2.364280
  C      -2.026141     -1.325712      3.562895
  C      -0.553427     -1.704510      3.608394
  F      -0.356295     -3.116972      3.762169
  C      -8.374890     -0.997131      3.445518
  C      -8.469634     -2.491189      3.634535
  N      -7.165450     -3.074931      3.452391
  C      -7.172522     -4.522528      3.454706
  C      -7.858716     -5.186798      4.679824
  C      -7.364288     -4.688769      6.008811
  F      -7.872984     -5.516193      7.025435
  C       0.377548     -4.785379      8.326910
  C      -0.076892     -5.224854      6.930824
  N      -1.224393     -4.445924      6.439448
  C      -2.603273     -4.947355      6.477750
  C      -2.849856     -5.975644      7.599757
  C      -4.320527     -6.395966      7.627303
  F      -4.547607     -7.276925      8.730885
  H      -5.288614      1.562836      0.634644
  H      -5.895474      0.817138      2.125005
  H      -5.976274     -0.051619      0.608293
  H      -3.379381      0.769344      1.972194
  H      -3.460853     -0.116699      0.460589
  H      -4.745143     -1.806150      1.783366
  H      -2.163271     -1.724487      1.458358
  H      -2.550934     -1.627257      4.492155
  H      -2.062425     -0.215748      3.515474
  H      -0.022681     -1.422495      2.675061
  H      -0.056662     -1.237591      4.469011
  H      -8.017502     -0.737257      2.467173
  H      -7.681640     -0.542973      4.163272
  H      -9.354371     -0.560761      3.584429
  H      -9.158767     -2.930598      2.895453
  H      -8.909406     -2.717456      4.609909
  H      -6.494725     -2.738385      4.138417
  H      -7.779839     -4.825050      2.584724
  H      -8.941800     -5.026954      4.619988
  H      -7.694625     -6.266089      4.619507
  H      -6.276660     -4.713203      6.082544
  H      -7.697417     -3.683010      6.227391
  H       0.641622     -3.716322      8.311239
  H       1.261778     -5.366066      8.665889
  H      -0.435014     -4.928742      9.070983
  H       0.768605     -5.065647      6.224145
  H      -0.271767     -6.316617      6.925977
  H      -1.043998     -4.045645      5.520859
  H      -3.272667     -4.090974      6.679957
  H      -2.216849     -6.874868      7.503538
  H      -2.594943     -5.505936      8.564745
  H      -4.998503     -5.530064      7.755027
  H      -4.612487     -6.930177      6.707497
  N      -4.523615     -3.048491      4.964257
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.800323002458
  N      -3.043518     -3.336419      2.477242
  C      -2.478922     -4.096058      1.355987
  C      -2.185448     -5.536845      1.746387
  N      -3.316478     -6.102673      2.479311
  C      -4.492024     -6.394623      1.658051
  C      -5.766511     -6.311176      2.492080
  N      -5.828926     -5.061042      3.247962
  Mo     -4.099400     -4.289831      3.903421
  N      -3.043339     -5.429846      5.147826
  C      -2.296342     -6.590342      4.656579
  C      -2.953562     -7.173848      3.412203
  H      -2.255932     -7.381982      5.422473
  H      -1.247758     -6.313078      4.445664
  H      -3.879769     -7.682891      3.704855
  H      -2.293816     -7.925301      2.938384
  H      -6.621060     -6.371668      1.803443
  H      -5.847961     -7.189707      3.154543
  H      -4.544735     -5.630335      0.874809
  H      -4.414551     -7.383110      1.163933
  H      -1.529301     -3.636599      1.033682
  H      -3.153203     -4.060609      0.476734
  H      -1.320751     -5.544459      2.423629
  H      -1.927004     -6.139808      0.854292
  C      -5.367064      0.701319      1.290673
  C      -4.000441      0.070461      1.488836
  N      -4.084312     -1.169368      2.256813
  C      -2.811728     -1.896263      2.380390
  C      -2.005537     -1.350694      3.570184
  C      -0.533884     -1.709184      3.564515
  F      -0.323536     -3.119227      3.669110
  C      -8.393102     -0.953179      3.316703
  C      -8.491755     -2.461779      3.534361
  N      -7.177847     -3.092325      3.417045
  C      -7.184235     -4.553630      3.450398
  C      -7.869624     -5.208186      4.683195
  C      -7.373554     -4.695508      6.015057
  F      -7.880249     -5.513610      7.045721
  C       0.384008     -4.785463      8.299499
  C      -0.085558     -5.220138      6.911373
  N      -1.235509     -4.445184      6.441642
  C      -2.603982     -4.951924      6.488160
  C      -2.826175     -5.972696      7.606600
  C      -4.270196     -6.399236      7.681479
  F      -4.451852     -7.269755      8.779621
  H      -5.291077      1.671879      0.756982
  H      -5.853904      0.879037      2.261644
  H      -6.009446      0.033791      0.694449
  H      -3.360472      0.774700      2.037364
  H      -3.516376     -0.087981      0.503354
  H      -4.770451     -1.802174      1.835380
  H      -2.199597     -1.727799      1.465411
  H      -2.495348     -1.673330      4.501617
  H      -2.050173     -0.242611      3.552950
  H      -0.039643     -1.399325      2.628967
  H      -0.009961     -1.254354      4.417918
  H      -7.971595     -0.737180      2.325588
  H      -7.735233     -0.488429      4.076767
  H      -9.384195     -0.473450      3.392087
  H      -9.145914     -2.906318      2.756664
  H      -8.989698     -2.654468      4.507955
  H      -6.521156     -2.730247      4.122764
  H      -7.785370     -4.870555      2.573615
  H      -8.958303     -5.053465      4.612025
  H      -7.696018     -6.295073      4.636216
  H      -6.282891     -4.728416      6.085766
  H      -7.708535     -3.674252      6.224849
  H       0.646480     -3.719754      8.286673
  H       1.266503     -5.364543      8.621850
  H      -0.412223     -4.926893      9.050371
  H       0.737973     -5.063420      6.192171
  H      -0.276318     -6.307544      6.912778
  H      -1.062194     -4.044746      5.524069
  H      -3.274892     -4.098767      6.690014
  H      -2.193069     -6.866350      7.497017
  H      -2.553174     -5.496017      8.551719
  H      -4.937125     -5.534052      7.826981
  H      -4.583847     -6.944823      6.787603
  N      -4.534192     -3.060837      4.963998
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.797453675848
  N      -3.048722     -3.323653      2.490744
  C      -2.475319     -4.072537      1.365075
  C      -2.181922     -5.519222      1.748051
  N      -3.318962     -6.094309      2.484103
  C      -4.507033     -6.383253      1.662172
  C      -5.780060     -6.303214      2.506716
  N      -5.828615     -5.049809      3.262434
  Mo     -4.097629     -4.282702      3.918021
  N      -3.030605     -5.432553      5.151330
  C      -2.286589     -6.593912      4.658223
  C      -2.951816     -7.174268      3.415937
  H      -2.243918     -7.389273      5.427405
  H      -1.235018     -6.316553      4.444270
  H      -3.881457     -7.687412      3.717423
  H      -2.293976     -7.926540      2.936486
  H      -6.653388     -6.368108      1.818054
  H      -5.857059     -7.188206      3.181731
  H      -4.569468     -5.609340      0.874738
  H      -4.433396     -7.369823      1.162721
  H      -1.519485     -3.608429      1.046937
  H      -3.148276     -4.028670      0.479849
  H      -1.311374     -5.528495      2.426820
  H      -1.921720     -6.116819      0.851347
  C      -5.328811      0.643960      1.116731
  C      -3.959836      0.040154      1.431727
  N      -4.106159     -1.182454      2.226311
  C      -2.831154     -1.881779      2.394354
  C      -2.079935     -1.321385      3.611018
  C      -0.615818     -1.628949      3.659523
  F      -0.352033     -3.008761      3.789158
  C      -8.356388     -0.948878      3.368794
  C      -8.476854     -2.450209      3.598183
  N      -7.176433     -3.081826      3.439194
  C      -7.185692     -4.542966      3.459797
  C      -7.887150     -5.194420      4.685241
  C      -7.406037     -4.680259      6.032532
  F      -7.950204     -5.485272      7.099625
  C       0.431298     -4.811367      8.284484
  C      -0.062448     -5.232284      6.897816
  N      -1.215231     -4.464594      6.450751
  C      -2.584272     -4.970023      6.494193
  C      -2.821981     -6.009913      7.598920
  C      -4.276484     -6.453097      7.631528
  F      -4.466591     -7.343901      8.705268
  H      -5.203185      1.557975      0.551822
  H      -5.879531      0.862511      2.034435
  H      -5.961058     -0.032752      0.513115
  H      -3.339536      0.765362      2.016583
  H      -3.396150     -0.135404      0.473466
  H      -4.775401     -1.823322      1.786208
  H      -2.199844     -1.697768      1.493616
  H      -2.586277     -1.645697      4.525034
  H      -2.146467     -0.235463      3.581405
  H      -0.111299     -1.319143      2.736004
  H      -0.139658     -1.148964      4.527367
  H      -7.974988     -0.728636      2.348803
  H      -7.665392     -0.501036      4.078886
  H      -9.328965     -0.470056      3.496002
  H      -9.157018     -2.890679      2.860958
  H      -8.943618     -2.639280      4.600614
  H      -6.506282     -2.733431      4.133169
  H      -7.778754     -4.853992      2.575600
  H      -8.975819     -5.027578      4.600555
  H      -7.722610     -6.286826      4.644392
  H      -6.300061     -4.722414      6.112551
  H      -7.748336     -3.626424      6.219878
  H       0.681768     -3.739221      8.292882
  H       1.317149     -5.375985      8.571504
  H      -0.327802     -4.976129      9.039510
  H       0.737577     -5.055778      6.177636
  H      -0.246839     -6.323134      6.877626
  H      -1.046816     -4.052433      5.530665
  H      -3.252750     -4.118943      6.704089
  H      -2.184850     -6.893828      7.479947
  H      -2.562949     -5.550239      8.573503
  H      -4.957214     -5.610071      7.787545
  H      -4.572590     -6.983053      6.704191
  N      -4.538290     -3.058436      4.985144
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.800890447794
  N      -3.046032     -3.323912      2.486042
  C      -2.484728     -4.078302      1.358499
  C      -2.188897     -5.520520      1.741181
  N      -3.317163     -6.092586      2.481190
  C      -4.502125     -6.389437      1.665658
  C      -5.773085     -6.308748      2.513683
  N      -5.828604     -5.051969      3.261190
  Mo     -4.096910     -4.282078      3.912788
  N      -3.030974     -5.425455      5.148946
  C      -2.281060     -6.582557      4.654100
  C      -2.943998     -7.165920      3.412618
  H      -2.233580     -7.375849      5.420954
  H      -1.232828     -6.300506      4.437663
  H      -3.868651     -7.680657      3.712658
  H      -2.283225     -7.914487      2.933640
  H      -6.642628     -6.380190      1.830579
  H      -5.843331     -7.186635      3.190693
  H      -4.566063     -5.625702      0.875536
  H      -4.425572     -7.379550      1.173913
  H      -1.535511     -3.617932      1.032440
  H      -3.163201     -4.038516      0.481865
  H      -1.319065     -5.529515      2.413911
  H      -1.933329     -6.119032      0.844643
  C      -5.350443      0.664032      1.197557
  C      -3.977850      0.055929      1.454403
  N      -4.091439     -1.168366      2.236902
  C      -2.817258     -1.883679      2.389391
  C      -2.039175     -1.331629      3.593184
  C      -0.566832     -1.665879      3.614630
  F      -0.332893     -3.065242      3.730609
  C      -8.400196     -0.956662      3.333586
  C      -8.497117     -2.457290      3.544858
  N      -7.180021     -3.084739      3.431365
  C      -7.184500     -4.544522      3.462906
  C      -7.874915     -5.195738      4.695713
  C      -7.379328     -4.687595      6.027018
  F      -7.901001     -5.501310      7.062060
  C       0.416371     -4.833906      8.298094
  C      -0.072380     -5.242007      6.904532
  N      -1.219579     -4.452671      6.451849
  C      -2.591194     -4.953590      6.491464
  C      -2.825993     -5.980437      7.605667
  C      -4.276918     -6.415416      7.653003
  F      -4.469156     -7.293304      8.741165
  H      -5.251045      1.605661      0.648645
  H      -5.876319      0.858123      2.143739
  H      -5.982449     -0.009470      0.597534
  H      -3.351969      0.770221      2.017571
  H      -3.450793     -0.111035      0.484381
  H      -4.765689     -1.805262      1.806687
  H      -2.190350     -1.712408      1.482615
  H      -2.537822     -1.658440      4.518255
  H      -2.097877     -0.231902      3.572027
  H      -0.064184     -1.354090      2.683744
  H      -0.065722     -1.200522      4.476667
  H      -7.975825     -0.738440      2.344767
  H      -7.748569     -0.499381      4.091726
  H      -9.393921     -0.479097      3.409289
  H      -9.144110     -2.897563      2.768309
  H      -9.000590     -2.650570      4.516049
  H      -6.529140     -2.726685      4.141310
  H      -7.782669     -4.861166      2.584955
  H      -8.960558     -5.035305      4.626055
  H      -7.708884     -6.282062      4.649676
  H      -6.286955     -4.723793      6.100538
  H      -7.708501     -3.661455      6.231615
  H       0.693875     -3.765560      8.302220
  H       1.295667     -5.427578      8.605326
  H      -0.373258     -4.982096      9.050231
  H       0.745546     -5.080316      6.183826
  H      -0.276707     -6.330484      6.888767
  H      -1.046536     -4.039963      5.536250
  H      -3.258851     -4.099131      6.692605
  H      -2.190072     -6.869423      7.495231
  H      -2.563564     -5.509104      8.566499
  H      -4.950771     -5.559737      7.799246
  H      -4.578036     -6.956128      6.741213
  N      -4.528852     -3.057348      4.978525
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.798670342984
  N      -3.046477     -3.338791      2.476800
  C      -2.480715     -4.102668      1.359712
  C      -2.181454     -5.541201      1.756681
  N      -3.311369     -6.107486      2.485195
  C      -4.477623     -6.403477      1.659870
  C      -5.753980     -6.317362      2.480964
  N      -5.823879     -5.067019      3.236080
  Mo     -4.101833     -4.292597      3.902571
  N      -3.046473     -5.425551      5.150368
  C      -2.300766     -6.588749      4.664284
  C      -2.952544     -7.175834      3.419660
  H      -2.263398     -7.378092      5.432496
  H      -1.252140     -6.313287      4.455756
  H      -3.878389     -7.683791      3.709789
  H      -2.292285     -7.928393      2.949259
  H      -6.599261     -6.378389      1.788443
  H      -5.839995     -7.194424      3.139138
  H      -4.524156     -5.643309      0.876871
  H      -4.396269     -7.393515      1.170079
  H      -1.533701     -3.639927      1.035794
  H      -3.154890     -4.075022      0.480172
  H      -1.319571     -5.541924      2.436695
  H      -1.919007     -6.147631      0.868530
  C      -5.377786      0.723490      1.314769
  C      -4.017094      0.081097      1.496485
  N      -4.089242     -1.167532      2.255163
  C      -2.817104     -1.898146      2.373841
  C      -2.010043     -1.348231      3.560407
  C      -0.539144     -1.714030      3.554600
  F      -0.332132     -3.125705      3.679959
  C      -8.358801     -0.973263      3.324312
  C      -8.465621     -2.486428      3.566097
  N      -7.168897     -3.099961      3.400675
  C      -7.180203     -4.558915      3.428647
  C      -7.872529     -5.212461      4.655717
  C      -7.393329     -4.683150      5.996822
  F      -7.923138     -5.480460      7.047123
  C       0.391318     -4.797988      8.287676
  C      -0.087927     -5.227079      6.904062
  N      -1.235076     -4.445087      6.449473
  C      -2.604694     -4.946577      6.490295
  C      -2.838078     -5.962057      7.611916
  C      -4.289125     -6.369820      7.687413
  F      -4.485497     -7.234060      8.792568
  H      -5.309841      1.708981      0.790508
  H      -5.851180      0.893282      2.289738
  H      -6.018516      0.061151      0.718623
  H      -3.377825      0.781312      2.041220
  H      -3.546344     -0.073786      0.510537
  H      -4.779223     -1.797224      1.832633
  H      -2.205522     -1.731689      1.459226
  H      -2.502131     -1.664032      4.491348
  H      -2.049466     -0.237071      3.536554
  H      -0.046192     -1.420547      2.614288
  H      -0.012450     -1.246782      4.398320
  H      -8.002787     -0.746621      2.312439
  H      -7.650346     -0.497048      4.030275
  H      -9.328218     -0.512373      3.458061
  H      -9.158224     -2.946240      2.828595
  H      -8.913560     -2.682646      4.562589
  H      -6.492472     -2.741619      4.084114
  H      -7.777475     -4.873375      2.549100
  H      -8.965127     -5.061228      4.570108
  H      -7.690089     -6.301776      4.615675
  H      -6.297618     -4.727704      6.082428
  H      -7.731091     -3.645725      6.183847
  H       0.629649     -3.737810      8.291212
  H       1.277812     -5.356016      8.580397
  H      -0.376947     -4.958494      9.046900
  H       0.725567     -5.068189      6.179596
  H      -0.278640     -6.310515      6.897735
  H      -1.057971     -4.036497      5.536895
  H      -3.269322     -4.090506      6.688626
  H      -2.213842     -6.863822      7.507116
  H      -2.560479     -5.485177      8.554365
  H      -4.948593     -5.493648      7.824942
  H      -4.606030     -6.914200      6.794164
  N      -4.549066     -3.063150      4.965040
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.801185913128
  N      -3.048581     -3.326323      2.483642
  C      -2.489930     -4.083287      1.356751
  C      -2.187750     -5.523422      1.744561
  N      -3.313575     -6.096523      2.483979
  C      -4.492881     -6.398546      1.667574
  C      -5.764432     -6.315328      2.507736
  N      -5.826585     -5.059649      3.255731
  Mo     -4.098460     -4.284675      3.910868
  N      -3.031113     -5.421193      5.149651
  C      -2.280864     -6.579282      4.657747
  C      -2.940269     -7.166401      3.416791
  H      -2.233776     -7.370343      5.425894
  H      -1.233459     -6.297378      4.441833
  H      -3.863380     -7.681446      3.715653
  H      -2.278271     -7.914803      2.940006
  H      -6.625920     -6.385639      1.822827
  H      -5.838154     -7.191437      3.179406
  H      -4.553771     -5.639400      0.876747
  H      -4.413315     -7.390428      1.180023
  H      -1.543825     -3.620023      1.025175
  H      -3.172445     -4.050057      0.482486
  H      -1.318642     -5.526356      2.417716
  H      -1.930303     -6.124440      0.850481
  C      -5.351853      0.693500      1.232097
  C      -3.984159      0.069378      1.469360
  N      -4.093786     -1.168315      2.240180
  C      -2.820244     -1.886268      2.386451
  C      -2.037429     -1.333993      3.587001
  C      -0.565061     -1.669825      3.602177
  F      -0.331456     -3.070067      3.722817
  C      -8.397581     -0.972112      3.319052
  C      -8.494491     -2.476080      3.544620
  N      -7.181117     -3.095648      3.419240
  C      -7.183993     -4.555155      3.453277
  C      -7.874050     -5.205521      4.685526
  C      -7.386930     -4.682365      6.018878
  F      -7.916971     -5.482168      7.063014
  C       0.422656     -4.853327      8.289441
  C      -0.073396     -5.254216      6.898300
  N      -1.216271     -4.453175      6.454746
  C      -2.590134     -4.947009      6.491166
  C      -2.831852     -5.967951      7.608887
  C      -4.286201     -6.377227      7.672077
  F      -4.488046     -7.247896      8.767569
  H      -5.258544      1.646466      0.692913
  H      -5.861874      0.880335      2.184552
  H      -5.988683      0.028607      0.631280
  H      -3.351483      0.776157      2.034811
  H      -3.471085     -0.090278      0.492845
  H      -4.770270     -1.802412      1.803033
  H      -2.196093     -1.715088      1.478634
  H      -2.533185     -1.660795      4.513046
  H      -2.095710     -0.232920      3.566888
  H      -0.066473     -1.362448      2.668314
  H      -0.059730     -1.200171      4.458833
  H      -7.994419     -0.754656      2.320996
  H      -7.729614     -0.505798      4.059596
  H      -9.385399     -0.501049      3.410835
  H      -9.153033     -2.926179      2.780243
  H      -8.982420     -2.668500      4.523849
  H      -6.524009     -2.733405      4.121184
  H      -7.781210     -4.874443      2.575329
  H      -8.962755     -5.052141      4.608716
  H      -7.698439     -6.293000      4.645710
  H      -6.294165     -4.724903      6.100231
  H      -7.716513     -3.649037      6.209515
  H       0.702588     -3.787902      8.297411
  H       1.300315     -5.451047      8.588095
  H      -0.362956     -5.000583      9.045230
  H       0.742362     -5.098535      6.173924
  H      -0.286223     -6.339754      6.881231
  H      -1.040315     -4.034444      5.543796
  H      -3.251814     -4.087718      6.688418
  H      -2.211138     -6.869437      7.500785
  H      -2.555319     -5.496175      8.559650
  H      -4.942564     -5.506161      7.813786
  H      -4.601241     -6.916940      6.771574
  N      -4.534402     -3.059415      4.976034
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.800652113086
  N      -3.061257     -3.316139      2.487496
  C      -2.511593     -4.070706      1.354231
  C      -2.193534     -5.508175      1.739584
  N      -3.308136     -6.090241      2.492010
  C      -4.496489     -6.406359      1.688712
  C      -5.760964     -6.332001      2.546731
  N      -5.824593     -5.067693      3.281092
  Mo     -4.097104     -4.278944      3.922190
  N      -3.004829     -5.407163      5.149169
  C      -2.247136     -6.558675      4.654676
  C      -2.913538     -7.155946      3.422369
  H      -2.184061     -7.346277      5.426543
  H      -1.204207     -6.265947      4.427515
  H      -3.828704     -7.681983      3.731915
  H      -2.247192     -7.897077      2.939512
  H      -6.635255     -6.420957      1.872909
  H      -5.814246     -7.203331      3.232949
  H      -4.575765     -5.650076      0.893108
  H      -4.412362     -7.399623      1.204943
  H      -1.572492     -3.602171      1.008849
  H      -3.205599     -4.043443      0.488650
  H      -1.317292     -5.503560      2.404214
  H      -1.939434     -6.107251      0.843028
  C      -5.363633      0.685195      1.229035
  C      -3.995964      0.067399      1.478054
  N      -4.106650     -1.158840      2.244824
  C      -2.833673     -1.876737      2.388499
  C      -2.046906     -1.322718      3.585170
  C      -0.575580     -1.664166      3.596965
  F      -0.346734     -3.065084      3.725140
  C      -8.392207     -0.972164      3.278282
  C      -8.490388     -2.470278      3.517603
  N      -7.174101     -3.098573      3.424797
  C      -7.181603     -4.557427      3.468355
  C      -7.883411     -5.197046      4.700794
  C      -7.401779     -4.673222      6.027888
  F      -7.956249     -5.456705      7.067569
  C       0.449368     -4.915453      8.295863
  C      -0.059953     -5.290213      6.902136
  N      -1.188108     -4.464143      6.478459
  C      -2.567164     -4.937488      6.495234
  C      -2.840443     -5.953045      7.611820
  C      -4.301722     -6.370224      7.627782
  F      -4.529304     -7.221414      8.730764
  H      -5.260321      1.650515      0.709123
  H      -5.896911      0.850068      2.181774
  H      -5.987801      0.025102      0.599237
  H      -3.373566      0.770582      2.042427
  H      -3.471920     -0.094253      0.513475
  H      -4.776648     -1.789308      1.808170
  H      -2.212619     -1.708422      1.477926
  H      -2.541423     -1.644818      4.513102
  H      -2.100878     -0.220867      3.562569
  H      -0.078863     -1.364102      2.660061
  H      -0.065814     -1.190953      4.448752
  H      -7.962264     -0.771532      2.284903
  H      -7.746962     -0.500852      4.031052
  H      -9.384373     -0.493753      3.341847
  H      -9.127537     -2.924869      2.742737
  H      -9.003328     -2.647662      4.490005
  H      -6.532764     -2.733794      4.137108
  H      -7.772455     -4.878983      2.588402
  H      -8.968034     -5.040977      4.621366
  H      -7.713671     -6.281331      4.668186
  H      -6.310814     -4.726592      6.119313
  H      -7.713851     -3.639809      6.206496
  H       0.726516     -3.859852      8.327549
  H       1.320092     -5.509866      8.568197
  H      -0.317790     -5.074700      9.054508
  H       0.750476     -5.138722      6.174871
  H      -0.289190     -6.368304      6.869956
  H      -1.002731     -4.019007      5.579808
  H      -3.217822     -4.071251      6.683907
  H      -2.212624     -6.849665      7.519742
  H      -2.592520     -5.478142      8.579938
  H      -4.974869     -5.504780      7.740846
  H      -4.583614     -6.928570      6.712169
  N      -4.538996     -3.060037      4.993491
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.801329558046
  N      -3.056865     -3.320078      2.486423
  C      -2.507851     -4.076292      1.354490
  C      -2.191799     -5.513482      1.741028
  N      -3.307549     -6.093404      2.490429
  C      -4.491149     -6.409133      1.683955
  C      -5.757896     -6.330576      2.534953
  N      -5.822966     -5.066996      3.269464
  Mo     -4.097060     -4.281997      3.918504
  N      -3.014039     -5.410298      5.150653
  C      -2.255376     -6.561743      4.657268
  C      -2.917429     -7.158263      3.422138
  H      -2.195215     -7.350148      5.427965
  H      -1.212026     -6.269472      4.433524
  H      -3.833682     -7.682601      3.727757
  H      -2.250613     -7.900425      2.942093
  H      -6.627145     -6.416547      1.857722
  H      -5.816984     -7.201248      3.218758
  H      -4.564371     -5.656048      0.887019
  H      -4.406986     -7.403913      1.203359
  H      -1.569125     -3.608423      1.009633
  H      -3.201280     -4.049493      0.489124
  H      -1.317483     -5.509457      2.407144
  H      -1.936979     -6.113309      0.845386
  C      -5.370264      0.689529      1.247296
  C      -4.000107      0.073723      1.482708
  N      -4.105569     -1.164647      2.243692
  C      -2.831034     -1.880784      2.386267
  C      -2.044066     -1.323786      3.580926
  C      -0.572133     -1.653301      3.583508
  F      -0.333111     -3.051655      3.710894
  C      -8.389762     -0.975741      3.279775
  C      -8.488016     -2.476579      3.517783
  N      -7.174039     -3.099269      3.412268
  C      -7.179915     -4.558625      3.457454
  C      -7.878226     -5.198083      4.691385
  C      -7.398824     -4.666324      6.022203
  F      -7.952456     -5.445586      7.071721
  C       0.441149     -4.922078      8.299436
  C      -0.066397     -5.288513      6.900483
  N      -1.197283     -4.459504      6.474133
  C      -2.576767     -4.937088      6.495286
  C      -2.838521     -5.953345      7.612536
  C      -4.295768     -6.359841      7.656744
  F      -4.510984     -7.219944      8.752846
  H      -5.277871      1.651236      0.723807
  H      -5.893080      0.858200      2.202612
  H      -5.995953      0.026649      0.630211
  H      -3.375807      0.779194      2.052298
  H      -3.481298     -0.078925      0.508384
  H      -4.775727     -1.796908      1.801552
  H      -2.210207     -1.712238      1.475718
  H      -2.530361     -1.650954      4.510273
  H      -2.107377     -0.223246      3.562700
  H      -0.083377     -1.351517      2.643823
  H      -0.061763     -1.174475      4.431026
  H      -7.974663     -0.768574      2.284400
  H      -7.731896     -0.503236      4.024485
  H      -9.378186     -0.502455      3.357224
  H      -9.135447     -2.932577      2.748711
  H      -8.988535     -2.659450      4.493129
  H      -6.526470     -2.731908      4.119204
  H      -7.772861     -4.882709      2.578672
  H      -8.965635     -5.044103      4.608304
  H      -7.703743     -6.284870      4.661328
  H      -6.306222     -4.721263      6.114507
  H      -7.716733     -3.626242      6.194503
  H       0.739234     -3.862676      8.327301
  H       1.309627     -5.538352      8.585933
  H      -0.345230     -5.071647      9.054361
  H       0.749537     -5.136465      6.174777
  H      -0.300195     -6.368498      6.868178
  H      -1.013735     -4.020768      5.572697
  H      -3.229378     -4.071063      6.685463
  H      -2.219397     -6.855245      7.511253
  H      -2.571360     -5.480219      8.569561
  H      -4.952220     -5.488871      7.787683
  H      -4.600918     -6.906940      6.752181
  N      -4.536673     -3.059688      4.986049
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.800816368523
  N      -3.046124     -3.328839      2.490123
  C      -2.498800     -4.082101      1.354623
  C      -2.191135     -5.522919      1.737019
  N      -3.312587     -6.100918      2.483903
  C      -4.493931     -6.410873      1.669727
  C      -5.766098     -6.321772      2.510669
  N      -5.825518     -5.061805      3.251200
  Mo     -4.096474     -4.292836      3.915163
  N      -3.028736     -5.430800      5.155169
  C      -2.271949     -6.582872      4.659260
  C      -2.931472     -7.170554      3.417053
  H      -2.219183     -7.376949      5.425090
  H      -1.225903     -6.294265      4.441740
  H      -3.852899     -7.690300      3.717852
  H      -2.267360     -7.915637      2.937971
  H      -6.629740     -6.395677      1.825903
  H      -5.840463     -7.194150      3.189316
  H      -4.555321     -5.660216      0.869118
  H      -4.413726     -7.407428      1.192331
  H      -1.556263     -3.616985      1.012972
  H      -3.191334     -4.047065      0.487589
  H      -1.316169     -5.526584      2.404820
  H      -1.938377     -6.120074      0.838816
  C      -5.349024      0.708742      1.227817
  C      -3.984086      0.075858      1.465949
  N      -4.099750     -1.172443      2.237332
  C      -2.824085     -1.886778      2.394800
  C      -2.051524     -1.329370      3.600523
  C      -0.572182     -1.667006      3.631110
  F      -0.336908     -3.068077      3.790401
  C      -8.400519     -0.973113      3.308680
  C      -8.497379     -2.474561      3.521957
  N      -7.179388     -3.097016      3.411829
  C      -7.181912     -4.557572      3.450681
  C      -7.869208     -5.204849      4.686218
  C      -7.373867     -4.687623      6.018083
  F      -7.901503     -5.488247      7.058420
  C       0.434204     -4.876673      8.270516
  C      -0.073093     -5.254854      6.878433
  N      -1.219313     -4.448643      6.457270
  C      -2.589534     -4.949470      6.494463
  C      -2.829664     -5.964071      7.619412
  C      -4.291298     -6.353414      7.695650
  F      -4.501130     -7.220642      8.801292
  H      -5.256673      1.651635      0.678249
  H      -5.846139      0.909848      2.172892
  H      -5.993963      0.046202      0.643964
  H      -3.344364      0.782543      2.036575
  H      -3.474473     -0.082296      0.483963
  H      -4.775345     -1.809420      1.788421
  H      -2.192831     -1.712854      1.492546
  H      -2.559377     -1.655498      4.527080
  H      -2.112164     -0.224087      3.571318
  H      -0.063564     -1.379681      2.690441
  H      -0.072990     -1.176279      4.478602
  H      -7.981808     -0.752622      2.320084
  H      -7.744856     -0.514638      4.063050
  H      -9.393413     -0.498853      3.387164
  H      -9.145764     -2.919155      2.746934
  H      -8.998275     -2.669028      4.492739
  H      -6.530661     -2.734244      4.122648
  H      -7.781277     -4.880658      2.574401
  H      -8.956750     -5.045137      4.614609
  H      -7.700812     -6.293493      4.643667
  H      -6.282454     -4.732273      6.095645
  H      -7.698450     -3.654812      6.212826
  H       0.703591     -3.813018      8.302492
  H       1.316719     -5.468944      8.543107
  H      -0.335046     -5.047433      9.031343
  H       0.731775     -5.087575      6.148638
  H      -0.285397     -6.337518      6.847109
  H      -1.048010     -4.028310      5.548624
  H      -3.252553     -4.091460      6.689143
  H      -2.216743     -6.873240      7.510944
  H      -2.540954     -5.490298      8.564222
  H      -4.939525     -5.468472      7.836500
  H      -4.616952     -6.888651      6.795521
  N      -4.527652     -3.064424      4.976721
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.801447563015
  N      -3.046882     -3.323604      2.499064
  C      -2.500939     -4.076499      1.363469
  C      -2.191978     -5.516746      1.742577
  N      -3.311785     -6.095681      2.487253
  C      -4.491818     -6.405180      1.673900
  C      -5.762980     -6.314680      2.514805
  N      -5.824316     -5.055655      3.255889
  Mo     -4.096850     -4.288813      3.921248
  N      -3.027645     -5.427523      5.156813
  C      -2.270676     -6.578123      4.658359
  C      -2.929674     -7.165109      3.416877
  H      -2.216811     -7.372161      5.422662
  H      -1.225687     -6.289116      4.439950
  H      -3.849464     -7.685449      3.716934
  H      -2.265105     -7.908658      2.936067
  H      -6.624728     -6.387829      1.831204
  H      -5.836921     -7.186259      3.191408
  H      -4.553104     -5.655850      0.873976
  H      -4.411073     -7.402060      1.196549
  H      -1.560582     -3.611248      1.021053
  H      -3.193833     -4.041852      0.498575
  H      -1.318789     -5.520648      2.409962
  H      -1.938115     -6.112509      0.843824
  C      -5.351890      0.679537      1.203216
  C      -3.984749      0.055329      1.455171
  N      -4.101164     -1.170687      2.237669
  C      -2.824987     -1.881800      2.400927
  C      -2.055788     -1.321120      3.606804
  C      -0.578929     -1.625942      3.622921
  F      -0.318702     -3.017678      3.757101
  C      -8.397575     -0.970045      3.304500
  C      -8.493855     -2.474173      3.528597
  N      -7.178237     -3.091576      3.414033
  C      -7.181228     -4.550679      3.453558
  C      -7.871847     -5.196507      4.687587
  C      -7.379141     -4.680288      6.019674
  F      -7.915004     -5.477185      7.057917
  C       0.443430     -4.905797      8.273572
  C      -0.072472     -5.271496      6.881583
  N      -1.215275     -4.453040      6.469554
  C      -2.588437     -4.949833      6.498954
  C      -2.833250     -5.969776      7.618179
  C      -4.293384     -6.360965      7.691212
  F      -4.501465     -7.236427      8.782539
  H      -5.250111      1.627116      0.657536
  H      -5.867149      0.872267      2.151596
  H      -5.992235      0.012880      0.601455
  H      -3.350263      0.762975      2.014454
  H      -3.468405     -0.115776      0.484759
  H      -4.771079     -1.809511      1.800594
  H      -2.192054     -1.710189      1.498607
  H      -2.544164     -1.661473      4.531285
  H      -2.137076     -0.223774      3.592459
  H      -0.088965     -1.318285      2.685251
  H      -0.081189     -1.137048      4.473624
  H      -7.987060     -0.752483      2.309586
  H      -7.735779     -0.503586      4.051617
  H      -9.386692     -0.498866      3.388767
  H      -9.145566     -2.924752      2.758207
  H      -8.989021     -2.667832      4.503484
  H      -6.528395     -2.725348      4.121235
  H      -7.779807     -4.872333      2.577715
  H      -8.958955     -5.036243      4.614264
  H      -7.704615     -6.284235      4.645478
  H      -6.287564     -4.728691      6.101328
  H      -7.699834     -3.647494      6.211625
  H       0.726795     -3.843259      8.307454
  H       1.321650     -5.512094      8.542598
  H      -0.328739     -5.070879      9.036011
  H       0.731456     -5.106797      6.149146
  H      -0.294074     -6.353046      6.846158
  H      -1.041955     -4.023358      5.563307
  H      -3.248539     -4.089965      6.693679
  H      -2.223527     -6.877804      7.503252
  H      -2.542214     -5.501329      8.566646
  H      -4.934738     -5.481278      7.843773
  H      -4.623932     -6.888176      6.789192
  N      -4.530381     -3.063524      4.986610
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.800729845348
  N      -3.059339     -3.310277      2.487735
  C      -2.519645     -4.065920      1.350265
  C      -2.191294     -5.501598      1.738233
  N      -3.300665     -6.087207      2.495395
  C      -4.486746     -6.413985      1.693833
  C      -5.751898     -6.336501      2.549031
  N      -5.817547     -5.065707      3.272882
  Mo     -4.092563     -4.276606      3.924387
  N      -3.000587     -5.399504      5.154394
  C      -2.238237     -6.547718      4.660434
  C      -2.901921     -7.149368      3.428262
  H      -2.170798     -7.335902      5.432554
  H      -1.197017     -6.249809      4.432336
  H      -3.815273     -7.677980      3.739184
  H      -2.234287     -7.889597      2.946521
  H      -6.627603     -6.434131      1.874754
  H      -5.803331     -7.204362      3.243323
  H      -4.567147     -5.665890      0.889325
  H      -4.399171     -7.411936      1.221051
  H      -1.585981     -3.592312      0.992431
  H      -3.224117     -4.045292      0.491092
  H      -1.311367     -5.490372      2.400144
  H      -1.939127     -6.101749      0.841989
  C      -5.382412      0.688725      1.236975
  C      -4.013617      0.076828      1.477765
  N      -4.115414     -1.157957      2.240047
  C      -2.840002     -1.870213      2.385166
  C      -2.059718     -1.313936      3.585903
  C      -0.583156     -1.678194      3.616907
  F      -0.371923     -3.086018      3.779605
  C      -8.397504     -0.978670      3.258478
  C      -8.491459     -2.479205      3.505615
  N      -7.174681     -3.099752      3.405524
  C      -7.176138     -4.560424      3.456003
  C      -7.876997     -5.195571      4.689694
  C      -7.405302     -4.650068      6.021951
  F      -7.979243     -5.408417      7.085672
  C       0.463993     -4.971120      8.289254
  C      -0.059839     -5.312973      6.892682
  N      -1.182800     -4.458737      6.489678
  C      -2.563687     -4.927526      6.499753
  C      -2.835891     -5.938524      7.616863
  C      -4.294483     -6.348370      7.646362
  F      -4.508814     -7.201128      8.739082
  H      -5.287928      1.658358      0.719423
  H      -5.914949      0.850575      2.193641
  H      -5.999447      0.023123      0.609497
  H      -3.398605      0.786494      2.047263
  H      -3.487655     -0.078328      0.508418
  H      -4.781832     -1.790734      1.800338
  H      -2.215710     -1.698629      1.478523
  H      -2.573510     -1.629002      4.511622
  H      -2.101509     -0.204146      3.550819
  H      -0.072200     -1.400814      2.676563
  H      -0.071488     -1.193720      4.462363
  H      -7.987552     -0.774265      2.256760
  H      -7.736826     -0.501342      3.993988
  H      -9.387971     -0.509608      3.337254
  H      -9.138163     -2.942915      2.742868
  H      -8.992822     -2.657283      4.485154
  H      -6.529925     -2.729371      4.113105
  H      -7.765775     -4.889807      2.575994
  H      -8.965612     -5.042786      4.600337
  H      -7.699886     -6.284598      4.667499
  H      -6.311170     -4.716626      6.124865
  H      -7.717147     -3.596800      6.175591
  H       0.790128     -3.915580      8.317898
  H       1.323442     -5.617826      8.566342
  H      -0.328196     -5.105841      9.050031
  H       0.754793     -5.168160      6.160788
  H      -0.313779     -6.388873      6.852067
  H      -0.994565     -4.002947      5.596041
  H      -3.210434     -4.059649      6.687414
  H      -2.214109     -6.837087      7.517933
  H      -2.576390     -5.464067      8.583182
  H      -4.959250     -5.483554      7.775994
  H      -4.590228     -6.900386      6.730227
  N      -4.536865     -3.054419      4.992107
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.801558067804
  N      -3.069298     -3.314258      2.488456
  C      -2.539646     -4.070353      1.346696
  C      -2.199836     -5.502588      1.734108
  N      -3.299255     -6.093382      2.498820
  C      -4.484994     -6.432011      1.705372
  C      -5.745513     -6.355834      2.564885
  N      -5.817508     -5.081873      3.281784
  Mo     -4.095454     -4.282626      3.926994
  N      -2.990518     -5.395821      5.153000
  C      -2.222988     -6.540019      4.657328
  C      -2.887180     -7.149467      3.430364
  H      -2.145842     -7.324507      5.430463
  H      -1.185929     -6.235924      4.422522
  H      -3.793306     -7.684852      3.745094
  H      -2.215076     -7.883960      2.946367
  H      -6.618898     -6.461187      1.896893
  H      -5.788683     -7.217586      3.260660
  H      -4.571829     -5.690921      0.899280
  H      -4.392736     -7.432320      1.237999
  H      -1.614078     -3.594420      0.976774
  H      -3.253682     -4.056468      0.497071
  H      -1.317202     -5.485107      2.389337
  H      -1.949791     -6.102702      0.837412
  C      -5.380711      0.709307      1.262343
  C      -4.011864      0.095758      1.501789
  N      -4.122058     -1.159477      2.243167
  C      -2.846775     -1.874251      2.392516
  C      -2.069281     -1.322034      3.596779
  C      -0.595159     -1.640475      3.605553
  F      -0.348712     -3.036629      3.731765
  C      -8.389326     -0.994192      3.219838
  C      -8.485604     -2.491742      3.476182
  N      -7.168853     -3.113052      3.397450
  C      -7.175625     -4.571936      3.458448
  C      -7.881182     -5.198127      4.695139
  C      -7.412225     -4.649262      6.021282
  F      -7.997442     -5.395838      7.075353
  C       0.485127     -5.022917      8.275802
  C      -0.053367     -5.343616      6.880850
  N      -1.166944     -4.470240      6.498008
  C      -2.553052     -4.922546      6.498912
  C      -2.846298     -5.923631      7.621540
  C      -4.313994     -6.287493      7.664895
  F      -4.560671     -7.124667      8.775137
  H      -5.288467      1.676859      0.754834
  H      -5.914499      0.863655      2.211952
  H      -5.993102      0.054521      0.634356
  H      -3.398022      0.798193      2.091890
  H      -3.479897     -0.039069      0.527242
  H      -4.784598     -1.788157      1.778289
  H      -2.219146     -1.700273      1.488012
  H      -2.556177     -1.661804      4.519169
  H      -2.140044     -0.221923      3.588088
  H      -0.109163     -1.333055      2.668697
  H      -0.085932     -1.159904      4.455217
  H      -7.960472     -0.799509      2.226962
  H      -7.744001     -0.510121      3.967529
  H      -9.380709     -0.521952      3.277470
  H      -9.119243     -2.959760      2.703910
  H      -9.001310     -2.663060      4.446641
  H      -6.533600     -2.737337      4.109739
  H      -7.764300     -4.904204      2.580473
  H      -8.967682     -5.045708      4.604833
  H      -7.705785     -6.284714      4.678566
  H      -6.323951     -4.723296      6.132179
  H      -7.710381     -3.601691      6.167880
  H       0.809478     -3.974785      8.323794
  H       1.340464     -5.667844      8.528210
  H      -0.290866     -5.168469      9.041445
  H       0.754944     -5.200792      6.143920
  H      -0.319829     -6.414143      6.827834
  H      -0.973576     -3.998349      5.616427
  H      -3.187058     -4.043118      6.677513
  H      -2.250859     -6.844328      7.531629
  H      -2.569697     -5.448936      8.573556
  H      -4.948122     -5.393624      7.776839
  H      -4.627574     -6.838997      6.766574
  N      -4.541446     -3.064644      4.998349
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.801519075685
  N      -3.047644     -3.318892      2.510562
  C      -2.514185     -4.068194      1.367623
  C      -2.194923     -5.507475      1.740070
  N      -3.307199     -6.093494      2.491407
  C      -4.488438     -6.412797      1.682499
  C      -5.757826     -6.318284      2.527065
  N      -5.818465     -5.054501      3.258567
  Mo     -4.092849     -4.290475      3.930962
  N      -3.018057     -5.427146      5.163246
  C      -2.253797     -6.570509      4.659603
  C      -2.913420     -7.160693      3.419521
  H      -2.189730     -7.366165      5.422258
  H      -1.211685     -6.272229      4.436440
  H      -3.828961     -7.688217      3.723566
  H      -2.245268     -7.899196      2.935469
  H      -6.622664     -6.398341      1.846799
  H      -5.827723     -7.184632      3.211419
  H      -4.553988     -5.671016      0.874913
  H      -4.405027     -7.413738      1.213753
  H      -1.581427     -3.598629      1.012290
  H      -3.218591     -4.036078      0.513187
  H      -1.317244     -5.508688      2.400974
  H      -1.944010     -6.099282      0.837875
  C      -5.359924      0.677461      1.182428
  C      -3.995111      0.046403      1.446316
  N      -4.114914     -1.176196      2.233179
  C      -2.835420     -1.877463      2.408147
  C      -2.080098     -1.299126      3.611082
  C      -0.599379     -1.596842      3.636190
  F      -0.328420     -2.983998      3.810441
  C      -8.394436     -0.971518      3.282349
  C      -8.490707     -2.474382      3.509872
  N      -7.173140     -3.091353      3.406372
  C      -7.174997     -4.550149      3.453370
  C      -7.866616     -5.191334      4.688623
  C      -7.375155     -4.671190      6.021042
  F      -7.923592     -5.456428      7.060890
  C       0.468151     -4.979495      8.271404
  C      -0.066424     -5.296647      6.869811
  N      -1.206067     -4.455098      6.487101
  C      -2.581148     -4.948793      6.506427
  C      -2.835934     -5.968116      7.626636
  C      -4.302908     -6.337480      7.706553
  F      -4.522985     -7.217241      8.793220
  H      -5.248871      1.627011      0.636637
  H      -5.876190      0.870880      2.126029
  H      -6.005897      0.014721      0.573417
  H      -3.358327      0.752479      2.005240
  H      -3.477137     -0.129420      0.481073
  H      -4.779012     -1.819157      1.795164
  H      -2.197770     -1.706779      1.508605
  H      -2.575123     -1.631826      4.540236
  H      -2.170012     -0.201258      3.581750
  H      -0.104685     -1.311583      2.689141
  H      -0.110730     -1.081590      4.473181
  H      -7.980756     -0.754668      2.289845
  H      -7.735231     -0.503562      4.030009
  H      -9.384892     -0.501712      3.361786
  H      -9.137996     -2.929382      2.737875
  H      -8.990988     -2.665044      4.481978
  H      -6.528542     -2.720755      4.116758
  H      -7.772548     -4.876680      2.578090
  H      -8.954246     -5.030187      4.613471
  H      -7.700952     -6.279827      4.649001
  H      -6.283953     -4.727841      6.109600
  H      -7.688812     -3.633676      6.204455
  H       0.762341     -3.920812      8.339449
  H       1.343262     -5.598190      8.512737
  H      -0.294623     -5.165898      9.034476
  H       0.732137     -5.119690      6.134788
  H      -0.303233     -6.374233      6.807276
  H      -1.032865     -4.008925      5.588661
  H      -3.236339     -4.085414      6.699040
  H      -2.239494     -6.884155      7.507316
  H      -2.532245     -5.504973      8.573807
  H      -4.926480     -5.448576      7.868863
  H      -4.649381     -6.849661      6.803698
  N      -4.525947     -3.067544      4.995469
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.801700246751
  N      -3.038068     -3.323619      2.513793
  C      -2.506304     -4.073729      1.370713
  C      -2.191172     -5.513969      1.744214
  N      -3.307373     -6.096222      2.490937
  C      -4.486717     -6.411277      1.677255
  C      -5.760851     -6.313236      2.516167
  N      -5.818924     -5.048549      3.247043
  Mo     -4.091742     -4.294671      3.931088
  N      -3.031221     -5.438061      5.168981
  C      -2.265563     -6.579767      4.664593
  C      -2.921502     -7.165700      3.419524
  H      -2.205632     -7.379121      5.424092
  H      -1.222446     -6.281439      4.446896
  H      -3.840344     -7.689977      3.717844
  H      -2.254478     -7.906221      2.937777
  H      -6.624998     -6.389878      1.831426
  H      -5.836593     -7.181150      3.201651
  H      -4.545660     -5.670862      0.867138
  H      -4.404255     -7.413224      1.211425
  H      -1.571784     -3.604917      1.015818
  H      -3.211455     -4.040179      0.515185
  H      -1.314768     -5.518353      2.407860
  H      -1.940661     -6.106246      0.842400
  C      -5.376542      0.651899      1.198353
  C      -4.005029      0.044093      1.443106
  N      -4.107225     -1.177433      2.237548
  C      -2.827271     -1.880571      2.407181
  C      -2.061465     -1.303081      3.606485
  C      -0.580683     -1.594096      3.610890
  F      -0.307872     -2.983838      3.767013
  C      -8.382083     -0.955114      3.298046
  C      -8.482465     -2.458221      3.509472
  N      -7.166608     -3.079829      3.401984
  C      -7.173263     -4.538710      3.444719
  C      -7.864544     -5.178166      4.681424
  C      -7.363010     -4.672139      6.015218
  F      -7.906934     -5.467522      7.055003
  C       0.442505     -4.948170      8.278493
  C      -0.081014     -5.272642      6.876176
  N      -1.228817     -4.442101      6.489091
  C      -2.596984     -4.954839      6.511495
  C      -2.830948     -5.977949      7.629370
  C      -4.291830     -6.372834      7.710646
  F      -4.484570     -7.262289      8.787012
  H      -5.290979      1.590206      0.639678
  H      -5.890530      0.855063      2.150435
  H      -6.007192     -0.033016      0.615375
  H      -3.377865      0.766173      1.993347
  H      -3.490806     -0.132869      0.468350
  H      -4.772342     -1.825525      1.807520
  H      -2.193050     -1.712585      1.506093
  H      -2.540774     -1.645727      4.533649
  H      -2.157240     -0.203466      3.589746
  H      -0.102578     -1.299044      2.663858
  H      -0.078834     -1.082748      4.444240
  H      -7.964547     -0.731559      2.309088
  H      -7.724359     -0.497787      4.053079
  H      -9.371474     -0.481086      3.378820
  H      -9.128110     -2.901388      2.731117
  H      -8.986820     -2.655424      4.478286
  H      -6.522420     -2.715252      4.114069
  H      -7.773277     -4.861528      2.569832
  H      -8.949774     -5.004799      4.612076
  H      -7.710404     -6.267880      4.635660
  H      -6.269596     -4.727922      6.095161
  H      -7.677128     -3.634526      6.209356
  H       0.720801     -3.888983      8.345107
  H       1.325567     -5.555292      8.522337
  H      -0.321568     -5.143134      9.042645
  H       0.718842     -5.088549      6.140652
  H      -0.304784     -6.350982      6.817145
  H      -1.059479     -4.006538      5.583469
  H      -3.264528     -4.103266      6.708328
  H      -2.219062     -6.880955      7.499293
  H      -2.530252     -5.513081      8.581751
  H      -4.933676     -5.498225      7.889933
  H      -4.633608     -6.885454      6.796718
  N      -4.526868     -3.064520      4.991678
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.801856033903
  N      -3.060548     -3.309104      2.506614
  C      -2.539487     -4.060636      1.357795
  C      -2.197837     -5.495304      1.737701
  N      -3.298061     -6.090587      2.500835
  C      -4.481720     -6.428713      1.702571
  C      -5.746132     -6.341276      2.552856
  N      -5.813843     -5.067516      3.270767
  Mo     -4.091033     -4.284929      3.937139
  N      -2.995176     -5.407234      5.164686
  C      -2.226734     -6.547409      4.661448
  C      -2.889009     -7.150307      3.430148
  H      -2.149539     -7.338340      5.427856
  H      -1.190026     -6.241502      4.429071
  H      -3.796799     -7.684842      3.741696
  H      -2.218102     -7.884752      2.944505
  H      -6.615039     -6.439051      1.879546
  H      -5.800714     -7.203152      3.246278
  H      -4.559892     -5.692973      0.890687
  H      -4.390563     -7.432196      1.242165
  H      -1.616474     -3.582453      0.982042
  H      -3.260413     -4.043821      0.512979
  H      -1.312589     -5.480517      2.392010
  H      -1.949353     -6.090885      0.837334
  C      -5.381164      0.679657      1.191568
  C      -4.014391      0.071187      1.458819
  N      -4.129111     -1.161287      2.230524
  C      -2.850425     -1.865710      2.407184
  C      -2.098630     -1.305225      3.627200
  C      -0.616463     -1.608946      3.668433
  F      -0.358144     -3.001743      3.824063
  C      -8.390177     -0.981582      3.231016
  C      -8.485287     -2.482676      3.480945
  N      -7.168174     -3.099818      3.393380
  C      -7.172550     -4.559602      3.452767
  C      -7.874537     -5.187026      4.690114
  C      -7.395539     -4.649906      6.019377
  F      -7.979808     -5.401818      7.071456
  C       0.501104     -5.058316      8.247319
  C      -0.056165     -5.347349      6.857692
  N      -1.175152     -4.465409      6.511267
  C      -2.555398     -4.933413      6.509724
  C      -2.835158     -5.939115      7.629724
  C      -4.304420     -6.288679      7.697770
  F      -4.537049     -7.140505      8.798086
  H      -5.279877      1.636294      0.661480
  H      -5.923006      0.856040      2.133700
  H      -5.993557      0.010400      0.571847
  H      -3.404472      0.785987      2.032882
  H      -3.474864     -0.089934      0.495883
  H      -4.787344     -1.801106      1.777702
  H      -2.207371     -1.688571      1.513923
  H      -2.601278     -1.653136      4.541049
  H      -2.182008     -0.204748      3.613368
  H      -0.117673     -1.308946      2.733192
  H      -0.122563     -1.110176      4.519595
  H      -7.967551     -0.779159      2.232604
  H      -7.739392     -0.501273      3.975416
  H      -9.381297     -0.511766      3.297402
  H      -9.123280     -2.949263      2.712303
  H      -8.995798     -2.660872      4.455783
  H      -6.530607     -2.723181      4.104208
  H      -7.764298     -4.891987      2.576281
  H      -8.960156     -5.022893      4.606267
  H      -7.710919     -6.276786      4.665996
  H      -6.306852     -4.727273      6.126837
  H      -7.690438     -3.599796      6.175782
  H       0.834046     -4.009419      8.312228
  H       1.359981     -5.720097      8.472043
  H      -0.268373     -5.217088      9.022479
  H       0.739647     -5.188534      6.113134
  H      -0.324116     -6.416201      6.785407
  H      -0.990544     -3.985616      5.631723
  H      -3.194915     -4.060325      6.694559
  H      -2.248904     -6.863942      7.521328
  H      -2.535269     -5.472546      8.578994
  H      -4.929262     -5.389516      7.838031
  H      -4.640820     -6.820260      6.792805
  N      -4.539026     -3.065120      5.007052
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.802088851250
  N      -3.054672     -3.305911      2.515069
  C      -2.536284     -4.056234      1.365081
  C      -2.194971     -5.491426      1.739654
  N      -3.294662     -6.088080      2.501228
  C      -4.477498     -6.427807      1.702281
  C      -5.743276     -6.335745      2.551824
  N      -5.808034     -5.059546      3.265591
  Mo     -4.085590     -4.285134      3.941312
  N      -2.996732     -5.411354      5.169867
  C      -2.225312     -6.548144      4.663488
  C      -2.885564     -7.148236      3.429978
  H      -2.146462     -7.342218      5.426779
  H      -1.189059     -6.238764      4.431971
  H      -3.793596     -7.683941      3.740075
  H      -2.213296     -7.881727      2.944494
  H      -6.613500     -6.434067      1.877627
  H      -5.799802     -7.196342      3.248996
  H      -4.554000     -5.695808      0.885963
  H      -4.386544     -7.433779      1.246906
  H      -1.615774     -3.577829      0.988556
  H      -3.257907     -4.038535      0.523193
  H      -1.310465     -5.478835      2.393044
  H      -1.946639     -6.084525      0.837788
  C      -5.390184      0.671559      1.169773
  C      -4.024747      0.054400      1.439239
  N      -4.137876     -1.172963      2.220702
  C      -2.855249     -1.864677      2.406836
  C      -2.115743     -1.284687      3.620130
  C      -0.631143     -1.574735      3.662408
  F      -0.358324     -2.961751      3.845416
  C      -8.380940     -0.974629      3.232177
  C      -8.478563     -2.476178      3.479567
  N      -7.162246     -3.094672      3.389978
  C      -7.166138     -4.554198      3.453453
  C      -7.864582     -5.180627      4.693204
  C      -7.379508     -4.648499      6.022725
  F      -7.959351     -5.405205      7.071735
  C       0.500234     -5.100163      8.259911
  C      -0.055689     -5.352339      6.856040
  N      -1.178045     -4.463635      6.520445
  C      -2.558966     -4.939231      6.515761
  C      -2.837220     -5.953104      7.634087
  C      -4.310998     -6.289233      7.715157
  F      -4.544184     -7.163664      8.798820
  H      -5.284854      1.628084      0.630880
  H      -5.920862      0.857563      2.111083
  H      -6.014599      0.002855      0.555437
  H      -3.407596      0.769637      2.007391
  H      -3.491010     -0.114035      0.476412
  H      -4.791466     -1.820351      1.774536
  H      -2.210213     -1.690211      1.514097
  H      -2.617749     -1.626953      4.540197
  H      -2.212844     -0.185962      3.593731
  H      -0.134340     -1.289958      2.718695
  H      -0.144070     -1.053666      4.501405
  H      -7.960509     -0.769633      2.234190
  H      -7.727142     -0.497552      3.975538
  H      -9.370875     -0.503914      3.302045
  H      -9.118704     -2.941590      2.711331
  H      -8.987608     -2.655159      4.454776
  H      -6.523252     -2.716791      4.098726
  H      -7.761148     -4.888854      2.580058
  H      -8.950091     -5.011668      4.613692
  H      -7.707136     -6.271290      4.665953
  H      -6.291074     -4.724484      6.127949
  H      -7.674809     -3.600365      6.184799
  H       0.822501     -4.051840      8.361944
  H       1.364873     -5.753138      8.464741
  H      -0.262059     -5.295657      9.028233
  H       0.744697     -5.171501      6.118760
  H      -0.325072     -6.421288      6.756640
  H      -0.996853     -3.979195      5.641527
  H      -3.202202     -4.069025      6.702905
  H      -2.260892     -6.883160      7.514176
  H      -2.521759     -5.496859      8.582546
  H      -4.918776     -5.387967      7.881478
  H      -4.668399     -6.793037      6.807735
  N      -4.532889     -3.066404      5.008502
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.801755707344
  N      -3.065333     -3.305915      2.513497
  C      -2.568400     -4.056480      1.353638
  C      -2.209525     -5.485101      1.728423
  N      -3.293123     -6.085890      2.507564
  C      -4.480847     -6.441452      1.722497
  C      -5.738412     -6.357435      2.590351
  N      -5.807734     -5.074546      3.286896
  Mo     -4.087257     -4.284020      3.948340
  N      -2.975392     -5.395999      5.169694
  C      -2.192861     -6.524130      4.660313
  C      -2.859726     -7.137712      3.435337
  H      -2.094303     -7.313001      5.427836
  H      -1.162368     -6.200682      4.415714
  H      -3.758052     -7.685416      3.757558
  H      -2.182302     -7.862848      2.944353
  H      -6.619201     -6.475463      1.929839
  H      -5.773775     -7.207924      3.302300
  H      -4.575616     -5.715378      0.901632
  H      -4.383786     -7.449199      1.272189
  H      -1.659030     -3.574272      0.952385
  H      -3.309940     -4.047853      0.528397
  H      -1.317884     -5.464257      2.369361
  H      -1.968936     -6.078126      0.824565
  C      -5.378350      0.699152      1.208990
  C      -4.011745      0.084370      1.479186
  N      -4.130606     -1.159140      2.239116
  C      -2.851483     -1.864464      2.415194
  C      -2.089060     -1.287334      3.614947
  C      -0.610383     -1.582057      3.617411
  F      -0.338378     -2.970446      3.783479
  C      -8.418037     -1.004698      3.195808
  C      -8.493686     -2.500925      3.444222
  N      -7.166204     -3.108156      3.385899
  C      -7.164530     -4.566415      3.459583
  C      -7.868335     -5.184508      4.698958
  C      -7.397889     -4.626188      6.023629
  F      -8.003753     -5.347651      7.082573
  C       0.515352     -5.146132      8.262894
  C      -0.053826     -5.383163      6.861914
  N      -1.160604     -4.470504      6.542200
  C      -2.547824     -4.921112      6.520083
  C      -2.854660     -5.922990      7.639837
  C      -4.331173     -6.267004      7.684164
  F      -4.581617     -7.122143      8.771069
  H      -5.273370      1.657530      0.689962
  H      -5.923274      0.864735      2.148584
  H      -5.992413      0.039305      0.575959
  H      -3.397736      0.791253      2.065494
  H      -3.471713     -0.065208      0.515606
  H      -4.784233     -1.797808      1.776098
  H      -2.212400     -1.694199      1.517502
  H      -2.570205     -1.627883      4.541270
  H      -2.181729     -0.186249      3.598482
  H      -0.134817     -1.296433      2.667003
  H      -0.106530     -1.065149      4.443195
  H      -7.990989     -0.796249      2.218106
  H      -7.779714     -0.510981      3.949992
  H      -9.419632     -0.552074      3.245135
  H      -9.117060     -2.980222      2.664204
  H      -9.015199     -2.679338      4.400682
  H      -6.541034     -2.720968      4.104646
  H      -7.752321     -4.909566      2.583639
  H      -8.956403     -5.029474      4.606517
  H      -7.696094     -6.272618      4.686664
  H      -6.311772     -4.718420      6.144407
  H      -7.679867     -3.568996      6.153259
  H       0.851231     -4.109787      8.364685
  H       1.366625     -5.808162      8.458076
  H      -0.240987     -5.328722      9.036159
  H       0.742151     -5.220174      6.115464
  H      -0.341743     -6.440618      6.765619
  H      -0.966300     -3.963276      5.680985
  H      -3.178740     -4.040450      6.695147
  H      -2.273194     -6.847497      7.534467
  H      -2.563172     -5.460108      8.600167
  H      -4.946481     -5.372041      7.829108
  H      -4.665738     -6.790203      6.771296
  N      -4.532434     -3.070933      5.019024
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.802216788219
  N      -3.064662     -3.299899      2.519058
  C      -2.564853     -4.049255      1.359975
  C      -2.203342     -5.479725      1.734102
  N      -3.288816     -6.085057      2.509301
  C      -4.474656     -6.441143      1.721760
  C      -5.733718     -6.352958      2.581958
  N      -5.803426     -5.070832      3.283121
  Mo     -4.083875     -4.282823      3.951456
  N      -2.974257     -5.397530      5.172302
  C      -2.193581     -6.526134      4.661779
  C      -2.858486     -7.138121      3.436456
  H      -2.096415     -7.316424      5.427455
  H      -1.163426     -6.203860      4.418572
  H      -3.757368     -7.684385      3.756164
  H      -2.181280     -7.864150      2.946408
  H      -6.608848     -6.465835      1.917480
  H      -5.775372     -7.205932      3.288112
  H      -4.564337     -5.716325      0.900799
  H      -4.377770     -7.449751      1.273405
  H      -1.656111     -3.564256      0.960041
  H      -3.305932     -4.041867      0.533545
  H      -1.311759     -5.456691      2.377456
  H      -1.959313     -6.071921      0.830466
  C      -5.394762      0.684809      1.177637
  C      -4.030149      0.069922      1.453463
  N      -4.147433     -1.165791      2.221647
  C      -2.865201     -1.858830      2.410507
  C      -2.124026     -1.272191      3.618354
  C      -0.639759     -1.555947      3.649608
  F      -0.359551     -2.939686      3.846453
  C      -8.388068     -0.993581      3.189991
  C      -8.480042     -2.491412      3.451398
  N      -7.159509     -3.105916      3.385767
  C      -7.162063     -4.563664      3.458997
  C      -7.867533     -5.180782      4.698727
  C      -7.394077     -4.631928      6.025371
  F      -8.001709     -5.359538      7.079656
  C       0.525478     -5.190401      8.259017
  C      -0.048172     -5.396066      6.852471
  N      -1.153893     -4.474986      6.546919
  C      -2.540935     -4.927522      6.521862
  C      -2.846848     -5.932935      7.639967
  C      -4.326261     -6.247549      7.707910
  F      -4.583108     -7.106030      8.798451
  H      -5.286825      1.646893      0.654097
  H      -5.938695      0.855763      2.115890
  H      -6.008413      0.022460      0.546751
  H      -3.420591      0.781436      2.034855
  H      -3.486519     -0.086912      0.493451
  H      -4.795295     -1.810036      1.763096
  H      -2.219446     -1.687398      1.517380
  H      -2.618766     -1.612664      4.542186
  H      -2.226163     -0.173697      3.591476
  H      -0.150781     -1.281971      2.698590
  H      -0.150569     -1.021507      4.476249
  H      -7.955977     -0.798070      2.196782
  H      -7.747390     -0.505123      3.937883
  H      -9.381747     -0.526566      3.241701
  H      -9.106713     -2.967547      2.678507
  H      -9.001552     -2.662015      4.419879
  H      -6.532506     -2.721372      4.100665
  H      -7.751347     -4.904277      2.584433
  H      -8.953499     -5.017145      4.609922
  H      -7.704941     -6.270347      4.683044
  H      -6.307891     -4.723376      6.147163
  H      -7.674869     -3.576238      6.163007
  H       0.871749     -4.153446      8.385200
  H       1.376717     -5.865251      8.441161
  H      -0.234030     -5.388719      9.028054
  H       0.749530     -5.219441      6.111190
  H      -0.343659     -6.454554      6.733871
  H      -0.962011     -3.961875      5.686613
  H      -3.170110     -4.046600      6.700696
  H      -2.283733     -6.871136      7.527241
  H      -2.533108     -5.477968      8.590658
  H      -4.922640     -5.335929      7.859450
  H      -4.681272     -6.757043      6.801287
  N      -4.535588     -3.069019      5.022670
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.801796812267
  N      -3.045468     -3.308634      2.541967
  C      -2.547317     -4.055120      1.383545
  C      -2.203957     -5.489305      1.743750
  N      -3.299102     -6.088284      2.506023
  C      -4.477651     -6.421420      1.702288
  C      -5.743834     -6.315609      2.546828
  N      -5.802985     -5.047294      3.264527
  Mo     -4.079559     -4.292847      3.961231
  N      -2.988991     -5.422857      5.189684
  C      -2.220739     -6.554051      4.662309
  C      -2.887886     -7.150101      3.427832
  H      -2.133560     -7.353057      5.417219
  H      -1.187387     -6.241385      4.423102
  H      -3.794404     -7.685901      3.740391
  H      -2.218439     -7.881359      2.935063
  H      -6.604921     -6.398021      1.873309
  H      -5.813327     -7.170595      3.234747
  H      -4.545560     -5.690939      0.888750
  H      -4.386552     -7.427860      1.245977
  H      -1.637378     -3.576330      0.993858
  H      -3.279993     -4.037002      0.557665
  H      -1.318415     -5.482279      2.390266
  H      -1.961348     -6.075634      0.835688
  C      -5.386626      0.613304      1.075180
  C      -4.020284      0.027797      1.398721
  N      -4.143591     -1.180256      2.214072
  C      -2.856543     -1.858941      2.438702
  C      -2.148036     -1.254242      3.662870
  C      -0.661191     -1.508548      3.729683
  F      -0.355947     -2.880801      3.945770
  C      -8.392317     -0.964588      3.237542
  C      -8.477382     -2.466441      3.478513
  N      -7.154308     -3.079146      3.395292
  C      -7.157176     -4.533417      3.450455
  C      -7.857750     -5.157775      4.685300
  C      -7.361865     -4.639052      6.017183
  F      -7.958428     -5.387770      7.057941
  C       0.522215     -5.178582      8.221193
  C      -0.060530     -5.360722      6.823444
  N      -1.181403     -4.461226      6.557858
  C      -2.552265     -4.948085      6.538645
  C      -2.822645     -5.965314      7.646899
  C      -4.296415     -6.287268      7.747280
  F      -4.520287     -7.167307      8.831017
  H      -5.278093      1.532663      0.505273
  H      -5.952776      0.829965      1.996092
  H      -5.987139     -0.087998      0.471230
  H      -3.421513      0.767435      1.958912
  H      -3.461308     -0.164786      0.455109
  H      -4.784494     -1.845615      1.767101
  H      -2.194942     -1.679644      1.559167
  H      -2.657829     -1.599451      4.575480
  H      -2.267891     -0.157815      3.626866
  H      -0.158862     -1.232245      2.786448
  H      -0.200817     -0.958628      4.561220
  H      -7.971695     -0.752964      2.243892
  H      -7.743490     -0.482134      3.988951
  H      -9.390052     -0.500957      3.300786
  H      -9.112483     -2.935924      2.704791
  H      -8.988686     -2.649799      4.446326
  H      -6.519781     -2.703606      4.110141
  H      -7.750179     -4.862176      2.575548
  H      -8.943067     -4.975986      4.608378
  H      -7.714318     -6.247753      4.649110
  H      -6.270763     -4.733399      6.124789
  H      -7.638364     -3.589418      6.183620
  H       0.848270     -4.141474      8.367011
  H       1.387699     -5.840732      8.365836
  H      -0.214757     -5.411077      8.999876
  H       0.712619     -5.148053      6.079070
  H      -0.326742     -6.410198      6.679704
  H      -1.011292     -3.939041      5.703524
  H      -3.195506     -4.078254      6.735695
  H      -2.254590     -6.893086      7.502909
  H      -2.488537     -5.519131      8.596207
  H      -4.900830     -5.375054      7.936155
  H      -4.670839     -6.777840      6.829067
  N      -4.533288     -3.077152      5.026574
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.802425314941
  N      -3.050452     -3.300983      2.532070
  C      -2.563278     -4.046487      1.365275
  C      -2.204774     -5.478949      1.730855
  N      -3.292078     -6.084835      2.505590
  C      -4.477115     -6.436980      1.712492
  C      -5.740112     -6.341508      2.569772
  N      -5.801203     -5.057104      3.266285
  Mo     -4.077926     -4.287900      3.956351
  N      -2.983489     -5.411474      5.184743
  C      -2.204750     -6.537427      4.663385
  C      -2.867983     -7.141301      3.432204
  H      -2.109567     -7.334939      5.420706
  H      -1.174389     -6.215550      4.423422
  H      -3.770131     -7.684429      3.747651
  H      -2.192997     -7.869168      2.941999
  H      -6.617445     -6.450628      1.902912
  H      -5.788261     -7.193231      3.280763
  H      -4.560344     -5.713175      0.888357
  H      -4.381029     -7.447059      1.267315
  H      -1.658182     -3.561768      0.958458
  H      -3.311811     -4.035314      0.546580
  H      -1.310608     -5.462285      2.371508
  H      -1.965779     -6.067096      0.823016
  C      -5.383840      0.645653      1.094899
  C      -4.021752      0.041242      1.402376
  N      -4.142913     -1.169067      2.210002
  C      -2.857939     -1.853781      2.432096
  C      -2.149351     -1.264959      3.664603
  C      -0.661594     -1.517912      3.734136
  F      -0.360111     -2.893836      3.930257
  C      -8.394027     -0.979864      3.214389
  C      -8.481030     -2.478891      3.457604
  N      -7.159296     -3.088639      3.376057
  C      -7.158328     -4.548705      3.452106
  C      -7.853317     -5.163872      4.699093
  C      -7.359752     -4.628598      6.024245
  F      -7.959145     -5.363023      7.076991
  C       0.530223     -5.201873      8.220726
  C      -0.056302     -5.381483      6.825130
  N      -1.171761     -4.464029      6.559142
  C      -2.551010     -4.938987      6.534383
  C      -2.837510     -5.955866      7.646160
  C      -4.317802     -6.261236      7.742953
  F      -4.556740     -7.153620      8.811540
  H      -5.273966      1.584494      0.535255
  H      -5.933246      0.852846      2.022121
  H      -5.993548     -0.040481      0.487378
  H      -3.416133      0.770163      1.961689
  H      -3.473314     -0.147843      0.455281
  H      -4.787146     -1.829327      1.764018
  H      -2.192792     -1.672540      1.555353
  H      -2.657213     -1.623822      4.571214
  H      -2.270893     -0.169785      3.642831
  H      -0.160391     -1.226535      2.797096
  H      -0.197543     -0.981047      4.577134
  H      -7.977236     -0.767119      2.222965
  H      -7.742188     -0.498534      3.958729
  H      -9.388448     -0.520057      3.282701
  H      -9.116922     -2.950114      2.687660
  H      -8.991253     -2.661166      4.426026
  H      -6.522921     -2.701612      4.086084
  H      -7.755138     -4.893222      2.581609
  H      -8.937390     -4.985058      4.623006
  H      -7.706721     -6.256636      4.676042
  H      -6.275024     -4.725145      6.134572
  H      -7.632821     -3.572693      6.175452
  H       0.864484     -4.165607      8.365302
  H       1.392084     -5.872781      8.364408
  H      -0.210919     -5.427014      9.000898
  H       0.727328     -5.180787      6.078871
  H      -0.340238     -6.435136      6.683667
  H      -0.994388     -3.937966      5.706486
  H      -3.190307     -4.066132      6.723185
  H      -2.280657     -6.894420      7.506842
  H      -2.499437     -5.515055      8.595301
  H      -4.902863     -5.349658      7.941242
  H      -4.701743     -6.733174      6.826969
  N      -4.531971     -3.071686      5.022460
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.802398244328
  N      -3.053178     -3.295064      2.536145
  C      -2.568312     -4.040555      1.368622
  C      -2.201598     -5.472177      1.736436
  N      -3.285966     -6.080608      2.510643
  C      -4.469968     -6.434183      1.719850
  C      -5.730986     -6.333560      2.572328
  N      -5.793973     -5.052942      3.275285
  Mo     -4.074011     -4.283715      3.962069
  N      -2.974176     -5.405900      5.184137
  C      -2.192154     -6.529031      4.663759
  C      -2.857500     -7.135437      3.435833
  H      -2.091907     -7.325476      5.422618
  H      -1.163212     -6.202793      4.420704
  H      -3.757646     -7.680402      3.754340
  H      -2.181683     -7.862054      2.944911
  H      -6.600710     -6.436552      1.904094
  H      -5.784773     -7.185521      3.274425
  H      -4.551433     -5.713030      0.896774
  H      -4.375851     -7.444575      1.275612
  H      -1.666358     -3.551770      0.955040
  H      -3.322517     -4.034471      0.552831
  H      -1.308125     -5.450775      2.377251
  H      -1.959972     -6.060728      0.829935
  C      -5.413232      0.628119      1.096487
  C      -4.045379      0.038092      1.403940
  N      -4.158464     -1.180223      2.201248
  C      -2.870929     -1.853692      2.420721
  C      -2.165349     -1.245768      3.636670
  C      -0.677848     -1.509734      3.698756
  F      -0.383080     -2.886759      3.921826
  C      -8.367220     -0.965467      3.200417
  C      -8.461346     -2.465408      3.460820
  N      -7.143834     -3.086132      3.386773
  C      -7.150275     -4.542832      3.459731
  C      -7.852085     -5.159331      4.701001
  C      -7.366626     -4.623635      6.028872
  F      -7.976545     -5.353651      7.079932
  C       0.533726     -5.239548      8.248910
  C      -0.050489     -5.403573      6.843958
  N      -1.162201     -4.472851      6.575763
  C      -2.546244     -4.940123      6.537972
  C      -2.842758     -5.959417      7.648015
  C      -4.321391     -6.276376      7.730132
  F      -4.555174     -7.166895      8.792556
  H      -5.307169      1.573956      0.544849
  H      -5.969915      0.824816      2.022238
  H      -6.013015     -0.059286      0.482553
  H      -3.453160      0.773907      1.979437
  H      -3.482068     -0.134146      0.452267
  H      -4.795158     -1.841899      1.755559
  H      -2.209692     -1.679064      1.539709
  H      -2.674635     -1.583855      4.553868
  H      -2.283020     -0.148270      3.594323
  H      -0.176671     -1.243354      2.752329
  H      -0.210550     -0.956472      4.525422
  H      -7.940473     -0.767901      2.204048
  H      -7.720282     -0.479037      3.946220
  H      -9.360804     -0.495251      3.257565
  H      -9.094503     -2.940442      2.691616
  H      -8.978441     -2.634763      4.433321
  H      -6.511801     -2.705407      4.097378
  H      -7.744052     -4.881068      2.588487
  H      -8.937130     -4.984151      4.620416
  H      -7.702398     -6.250081      4.677345
  H      -6.279929     -4.722205      6.147521
  H      -7.639246     -3.567557      6.175188
  H       0.871368     -4.205959      8.404059
  H       1.392719     -5.911636      8.394571
  H      -0.212797     -5.469412      9.022251
  H       0.744313     -5.204284      6.101446
  H      -0.346012     -6.458739      6.696061
  H      -0.977800     -3.936019      5.726703
  H      -3.184464     -4.067841      6.722397
  H      -2.279743     -6.893843      7.510779
  H      -2.515257     -5.519889      8.604708
  H      -4.914657     -5.373809      7.926852
  H      -4.694726     -6.755192      6.810341
  N      -4.533957     -3.070912      5.030470
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.802682481321
  N      -3.049091     -3.296102      2.541151
  C      -2.567237     -4.040053      1.371993
  C      -2.204791     -5.472400      1.734471
  N      -3.290257     -6.080446      2.507824
  C      -4.474136     -6.432843      1.714749
  C      -5.737031     -6.333346      2.568859
  N      -5.796782     -5.050460      3.267418
  Mo     -4.075309     -4.286139      3.962640
  N      -2.980992     -5.412443      5.188882
  C      -2.199049     -6.533722      4.662986
  C      -2.863927     -7.136891      3.432566
  H      -2.098738     -7.333290      5.418334
  H      -1.170123     -6.206566      4.420991
  H      -3.765387     -7.681167      3.749061
  H      -2.188230     -7.863676      2.941528
  H      -6.611061     -6.438156      1.900943
  H      -5.789409     -7.185018      3.276440
  H      -4.555328     -5.710827      0.890281
  H      -4.378974     -7.443560      1.271274
  H      -1.666241     -3.553482      0.960217
  H      -3.320138     -4.030390      0.558287
  H      -1.311466     -5.455464      2.374404
  H      -1.964960     -6.058835      0.826059
  C      -5.401357      0.617446      1.063772
  C      -4.035282      0.029603      1.382840
  N      -4.151575     -1.175675      2.199103
  C      -2.864281     -1.851058      2.432310
  C      -2.166453     -1.244874      3.657913
  C      -0.678208     -1.495449      3.730109
  F      -0.374312     -2.870308      3.943637
  C      -8.372096     -0.965408      3.215213
  C      -8.465652     -2.464114      3.464192
  N      -7.147346     -3.082429      3.383131
  C      -7.152294     -4.539390      3.455405
  C      -7.849243     -5.154781      4.699898
  C      -7.355024     -4.623823      6.027085
  F      -7.960620     -5.356345      7.079559
  C       0.530101     -5.237639      8.234484
  C      -0.057011     -5.386644      6.830077
  N      -1.174682     -4.465471      6.578720
  C      -2.551717     -4.945917      6.542185
  C      -2.835158     -5.970861      7.647156
  C      -4.313277     -6.281909      7.745548
  F      -4.541385     -7.182679      8.807040
  H      -5.295249      1.550759      0.495667
  H      -5.959337      0.830415      1.986679
  H      -6.001169     -0.080669      0.460437
  H      -3.440467      0.770317      1.942882
  H      -3.476052     -0.160689      0.437928
  H      -4.789959     -1.843499      1.759317
  H      -2.194931     -1.674240      1.557647
  H      -2.676965     -1.592623      4.567995
  H      -2.291948     -0.148747      3.622156
  H      -0.174493     -1.216672      2.790065
  H      -0.219046     -0.945802      4.564971
  H      -7.949306     -0.760255      2.222126
  H      -7.722602     -0.485075      3.962313
  H      -9.365259     -0.496765      3.278440
  H      -9.101563     -2.933760      2.694190
  H      -8.978629     -2.639568      4.434440
  H      -6.511916     -2.702086      4.093016
  H      -7.749312     -4.878880      2.585740
  H      -8.933563     -4.973347      4.624221
  H      -7.705691     -6.246759      4.673724
  H      -6.268165     -4.723743      6.139648
  H      -7.625674     -3.566905      6.177914
  H       0.862975     -4.204235      8.402426
  H       1.394004     -5.907174      8.366613
  H      -0.210713     -5.483151      9.008526
  H       0.729075     -5.169763      6.089086
  H      -0.342203     -6.438381      6.666667
  H      -0.998741     -3.922871      5.733656
  H      -3.195179     -4.078197      6.733740
  H      -2.276433     -6.905787      7.497044
  H      -2.495196     -5.537087      8.599812
  H      -4.903019     -5.373993      7.955596
  H      -4.697599     -6.750087      6.824611
  N      -4.538023     -3.073266      5.030411
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.802767391299
  N      -3.044318     -3.294503      2.546057
  C      -2.567353     -4.037702      1.374184
  C      -2.205196     -5.470472      1.734617
  N      -3.291191     -6.078643      2.507826
  C      -4.474952     -6.428764      1.713752
  C      -5.737886     -6.325984      2.566310
  N      -5.794591     -5.044102      3.266600
  Mo     -4.071529     -4.285283      3.966128
  N      -2.980305     -5.414080      5.192566
  C      -2.200402     -6.535025      4.662441
  C      -2.866818     -7.136062      3.431779
  H      -2.100194     -7.336159      5.415158
  H      -1.171958     -6.208781      4.420051
  H      -3.769079     -7.678041      3.748281
  H      -2.193236     -7.864205      2.940103
  H      -6.610380     -6.426415      1.897651
  H      -5.794305     -7.177766      3.271471
  H      -4.553645     -5.706340      0.890059
  H      -4.381336     -7.439391      1.269883
  H      -1.668000     -3.550912      0.958880
  H      -3.323662     -4.027932      0.563451
  H      -1.310982     -5.454631      2.374012
  H      -1.966691     -6.056118      0.825250
  C      -5.395702      0.598607      1.019197
  C      -4.031061      0.017901      1.356808
  N      -4.150988     -1.178356      2.187061
  C      -2.863510     -1.848257      2.437703
  C      -2.184764     -1.238112      3.673371
  C      -0.695959     -1.477945      3.769830
  F      -0.385097     -2.849105      3.989683
  C      -8.374373     -0.957849      3.222579
  C      -8.466523     -2.457459      3.471194
  N      -7.147994     -3.074433      3.383167
  C      -7.150278     -4.533604      3.458841
  C      -7.842162     -5.148653      4.706985
  C      -7.340923     -4.620133      6.031936
  F      -7.943565     -5.352940      7.083484
  C       0.536158     -5.248342      8.220644
  C      -0.056430     -5.388224      6.821642
  N      -1.176088     -4.466545      6.587317
  C      -2.551886     -4.950719      6.547489
  C      -2.833793     -5.982487      7.647510
  C      -4.313157     -6.293543      7.748885
  F      -4.536642     -7.212950      8.794802
  H      -5.287354      1.523411      0.438340
  H      -5.960384      0.824189      1.934600
  H      -5.989964     -0.109331      0.421669
  H      -3.441967      0.766925      1.912176
  H      -3.464513     -0.182717      0.419179
  H      -4.786575     -1.852796      1.750777
  H      -2.184659     -1.668249      1.571206
  H      -2.706691     -1.587753      4.576679
  H      -2.316011     -0.143764      3.632907
  H      -0.180252     -1.195937      2.836852
  H      -0.253008     -0.925360      4.612322
  H      -7.960079     -0.749798      2.226749
  H      -7.717804     -0.477699      3.963808
  H      -9.366170     -0.491538      3.294672
  H      -9.108204     -2.928238      2.705458
  H      -8.972622     -2.633934      4.444701
  H      -6.506725     -2.689708      4.089393
  H      -7.750506     -4.876370      2.590801
  H      -8.926094     -4.964334      4.636235
  H      -7.702070     -6.241695      4.679725
  H      -6.255599     -4.723617      6.140578
  H      -7.606492     -3.563502      6.186362
  H       0.866366     -4.215377      8.393556
  H       1.402741     -5.917798      8.339666
  H      -0.199019     -5.500752      8.998438
  H       0.724799     -5.164154      6.079102
  H      -0.338565     -6.437743      6.649908
  H      -1.004625     -3.911560      5.750613
  H      -3.197735     -4.084298      6.741783
  H      -2.276170     -6.916700      7.487926
  H      -2.489399     -5.557021      8.603228
  H      -4.899127     -5.390960      7.979511
  H      -4.705420     -6.743341      6.822576
  N      -4.535233     -3.073613      5.032304
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.802949273525
  N      -3.039060     -3.289439      2.555205
  C      -2.573785     -4.029185      1.375972
  C      -2.208102     -5.462541      1.731109
  N      -3.292317     -6.073716      2.506001
  C      -4.477009     -6.424542      1.712390
  C      -5.739683     -6.319207      2.565545
  N      -5.791453     -5.035896      3.263870
  Mo     -4.068246     -4.283782      3.970571
  N      -2.981047     -5.417302      5.196731
  C      -2.197199     -6.532335      4.659321
  C      -2.865366     -7.131917      3.428762
  H      -2.091010     -7.336830      5.407832
  H      -1.170932     -6.200131      4.415261
  H      -3.767343     -7.674479      3.746282
  H      -2.191743     -7.859569      2.936124
  H      -6.613934     -6.418314      1.897231
  H      -5.797538     -7.170451      3.272654
  H      -4.555656     -5.703108      0.887168
  H      -4.384439     -7.436007      1.270435
  H      -1.679132     -3.540614      0.951350
  H      -3.339351     -4.018919      0.573373
  H      -1.311558     -5.447837      2.367952
  H      -1.971707     -6.045351      0.819341
  C      -5.393169      0.564418      0.952927
  C      -4.028680     -0.001897      1.316055
  N      -4.150480     -1.180384      2.170072
  C      -2.863141     -1.842707      2.446038
  C      -2.208256     -1.221936      3.689198
  C      -0.719085     -1.446011      3.809299
  F      -0.397665     -2.813556      4.034856
  C      -8.361745     -0.946168      3.238803
  C      -8.457003     -2.445461      3.486382
  N      -7.140943     -3.065423      3.388606
  C      -7.145814     -4.523382      3.462426
  C      -7.833261     -5.138087      4.712740
  C      -7.323625     -4.614772      6.036611
  F      -7.926975     -5.346180      7.089774
  C       0.537318     -5.274025      8.214865
  C      -0.060924     -5.386921      6.815733
  N      -1.186799     -4.466584      6.606781
  C      -2.558522     -4.960554      6.556280
  C      -2.833090     -6.004212      7.646997
  C      -4.310726     -6.316904      7.758088
  F      -4.522020     -7.261756      8.785214
  H      -5.284135      1.475471      0.350613
  H      -5.966017      0.809476      1.857938
  H      -5.979418     -0.160410      0.367079
  H      -3.448062      0.760872      1.860961
  H      -3.452942     -0.218746      0.388610
  H      -4.781560     -1.865880      1.745506
  H      -2.170940     -1.662140      1.590326
  H      -2.739974     -1.571238      4.586434
  H      -2.349462     -0.129316      3.640810
  H      -0.191520     -1.159879      2.884456
  H      -0.295582     -0.888208      4.658440
  H      -7.951418     -0.739015      2.241631
  H      -7.700411     -0.468438      3.978494
  H      -9.352046     -0.476095      3.315550
  H      -9.105308     -2.912929      2.724275
  H      -8.956818     -2.621092      4.462305
  H      -6.494781     -2.684761      4.091188
  H      -7.750177     -4.864534      2.597359
  H      -8.916762     -4.948807      4.647812
  H      -7.698412     -6.231400      4.682021
  H      -6.237757     -4.723686      6.140820
  H      -7.582991     -3.556900      6.193442
  H       0.861954     -4.242774      8.408438
  H       1.409229     -5.939854      8.314866
  H      -0.191884     -5.548031      8.990846
  H       0.716755     -5.143544      6.075493
  H      -0.338211     -6.433675      6.621872
  H      -1.021920     -3.888593      5.784661
  H      -3.211843     -4.100229      6.754950
  H      -2.276906     -6.936953      7.470639
  H      -2.480469     -5.591144      8.603886
  H      -4.893660     -5.419422      8.016998
  H      -4.713202     -6.745343      6.827025
  N      -4.539009     -3.074395      5.036472
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.803206365371
  N      -3.027865     -3.275967      2.575675
  C      -2.580127     -4.010805      1.387155
  C      -2.214031     -5.445947      1.729772
  N      -3.296662     -6.060079      2.503007
  C      -4.481743     -6.408245      1.709835
  C      -5.743258     -6.300156      2.564660
  N      -5.785848     -5.017087      3.264629
  Mo     -4.062074     -4.276343      3.981465
  N      -2.982752     -5.421492      5.203907
  C      -2.194338     -6.525736      4.650455
  C      -2.868608     -7.120760      3.421376
  H      -2.077044     -7.336336      5.390279
  H      -1.172580     -6.183657      4.401510
  H      -3.771066     -7.660225      3.741355
  H      -2.198160     -7.849471      2.925980
  H      -6.620319     -6.392754      1.897158
  H      -5.804183     -7.153446      3.271314
  H      -4.559658     -5.685744      0.885160
  H      -4.392127     -7.419855      1.268087
  H      -1.693181     -3.522209      0.954539
  H      -3.354169     -3.996741      0.596961
  H      -1.317940     -5.436911      2.364738
  H      -1.979401     -6.023299      0.814311
  C      -5.389458      0.477985      0.804806
  C      -4.024195     -0.047279      1.222459
  N      -4.147960     -1.187339      2.125748
  C      -2.862774     -1.830347      2.458528
  C      -2.262627     -1.181520      3.712378
  C      -0.774689     -1.373471      3.884368
  F      -0.432207     -2.734060      4.125649
  C      -8.325178     -0.911888      3.274401
  C      -8.436431     -2.409615      3.523885
  N      -7.128683     -3.043632      3.404171
  C      -7.138356     -4.502490      3.478443
  C      -7.812319     -5.117483      4.736879
  C      -7.283134     -4.600700      6.055874
  F      -7.882870     -5.327279      7.115481
  C       0.540579     -5.320141      8.212740
  C      -0.069951     -5.379749      6.812011
  N      -1.212386     -4.469866      6.653390
  C      -2.573251     -4.985434      6.575263
  C      -2.832826     -6.060245      7.639957
  C      -4.306037     -6.394690      7.754269
  F      -4.487658     -7.399969      8.730623
  H      -5.283054      1.358712      0.155830
  H      -5.982354      0.762606      1.684796
  H      -5.951922     -0.286611      0.247616
  H      -3.468563      0.749140      1.746180
  H      -3.424550     -0.294175      0.317081
  H      -4.769139     -1.896632      1.728322
  H      -2.141025     -1.651762      1.627191
  H      -2.817044     -1.523299      4.597975
  H      -2.422797     -0.092598      3.639292
  H      -0.219137     -1.080850      2.978580
  H      -0.396447     -0.803233      4.745889
  H      -7.923556     -0.711567      2.271361
  H      -7.649840     -0.445740      4.005639
  H      -9.306346     -0.426889      3.366073
  H      -9.101826     -2.867312      2.771586
  H      -8.921947     -2.577430      4.509768
  H      -6.468900     -2.668247      4.097490
  H      -7.753037     -4.844040      2.619792
  H      -8.895554     -4.922121      4.685899
  H      -7.683856     -6.212111      4.701344
  H      -6.197808     -4.722039      6.146954
  H      -7.528471     -3.538923      6.215730
  H       0.852497     -4.291979      8.448836
  H       1.424476     -5.975286      8.280081
  H      -0.178916     -5.638727      8.980386
  H       0.699785     -5.093828      6.078210
  H      -0.334358     -6.422166      6.572844
  H      -1.062741     -3.837172      5.867684
  H      -3.244060     -4.140223      6.784025
  H      -2.270494     -6.981966      7.427926
  H      -2.474375     -5.675481      8.606210
  H      -4.895324     -5.521474      8.074552
  H      -4.717843     -6.777328      6.806700
  N      -4.549806     -3.072361      5.047951
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.803327744163
  N      -3.025841     -3.271854      2.575598
  C      -2.588378     -4.003616      1.379917
  C      -2.218111     -5.439978      1.720618
  N      -3.298419     -6.056713      2.499460
  C      -4.487412     -6.404683      1.710326
  C      -5.745677     -6.295670      2.568442
  N      -5.783983     -5.014239      3.271564
  Mo     -4.059612     -4.272951      3.981839
  N      -2.978673     -5.420117      5.199744
  C      -2.186373     -6.520174      4.642981
  C      -2.864379     -7.117852      3.416917
  H      -2.061188     -7.330645      5.382639
  H      -1.167233     -6.172315      4.389379
  H      -3.765234     -7.659501      3.741519
  H      -2.194176     -7.845673      2.919331
  H      -6.623306     -6.384846      1.902768
  H      -5.807349     -7.149236      3.272689
  H      -4.567962     -5.681340      0.886866
  H      -4.400768     -7.415582      1.266623
  H      -1.702790     -3.511763      0.937033
  H      -3.373791     -3.988450      0.595507
  H      -1.316781     -5.430861      2.351784
  H      -1.987342     -6.015643      0.802943
  C      -5.385007      0.451900      0.762771
  C      -4.018910     -0.057027      1.196906
  N      -4.143685     -1.186709      2.112154
  C      -2.860938     -1.826892      2.457509
  C      -2.272485     -1.173322      3.714308
  C      -0.785907     -1.364327      3.903363
  F      -0.444081     -2.726026      4.146438
  C      -8.314608     -0.903807      3.294946
  C      -8.426273     -2.401803      3.547709
  N      -7.120766     -3.038582      3.419010
  C      -7.134889     -4.495556      3.487350
  C      -7.808728     -5.111644      4.744976
  C      -7.275246     -4.598984      6.062752
  F      -7.877173     -5.323061      7.124278
  C       0.537147     -5.315134      8.224465
  C      -0.071006     -5.378818      6.822354
  N      -1.218569     -4.475160      6.665089
  C      -2.577386     -4.992329      6.576771
  C      -2.840189     -6.076137      7.632911
  C      -4.311846     -6.421391      7.735820
  F      -4.489326     -7.445693      8.695080
  H      -5.281176      1.323177      0.101386
  H      -5.988142      0.745117      1.634867
  H      -5.936044     -0.326222      0.212606
  H      -3.473647      0.750238      1.715450
  H      -3.410367     -0.310726      0.298327
  H      -4.763265     -1.901108      1.721906
  H      -2.133039     -1.649829      1.631737
  H      -2.836180     -1.509635      4.596230
  H      -2.430882     -0.084129      3.633372
  H      -0.217719     -1.069024      3.005929
  H      -0.421291     -0.795124      4.771078
  H      -7.918245     -0.707692      2.289341
  H      -7.634154     -0.435550      4.023075
  H      -9.295761     -0.416381      3.389731
  H      -9.098312     -2.858261      2.800022
  H      -8.904613     -2.567464      4.536747
  H      -6.457859     -2.669897      4.110161
  H      -7.750274     -4.831298      2.629065
  H      -8.891669     -4.916262      4.696962
  H      -7.680083     -6.204476      4.706925
  H      -6.187565     -4.725459      6.148832
  H      -7.514832     -3.537211      6.223112
  H       0.843105     -4.285896      8.458360
  H       1.422905     -5.965808      8.297531
  H      -0.184945     -5.633337      8.990136
  H       0.698498     -5.090500      6.087328
  H      -0.329601     -6.423106      6.585424
  H      -1.069859     -3.823045      5.894600
  H      -3.252363     -4.149015      6.785837
  H      -2.272838     -6.995015      7.418695
  H      -2.489823     -5.698199      8.603642
  H      -4.907904     -5.558503      8.067940
  H      -4.717104     -6.792482      6.783102
  N      -4.548180     -3.069266      5.047537
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.803438837568
  N      -3.026591     -3.269303      2.573321
  C      -2.587455     -4.002713      1.379106
  C      -2.222585     -5.440327      1.718069
  N      -3.302313     -6.054962      2.498120
  C      -4.492355     -6.402280      1.712373
  C      -5.747691     -6.295512      2.573814
  N      -5.785708     -5.015467      3.280011
  Mo     -4.061695     -4.268915      3.980148
  N      -2.979522     -5.415405      5.195165
  C      -2.187773     -6.516426      4.638986
  C      -2.867502     -7.115646      3.415292
  H      -2.060215     -7.324673      5.379776
  H      -1.169851     -6.168622      4.381918
  H      -3.767518     -7.655882      3.742298
  H      -2.199142     -7.844271      2.916681
  H      -6.626337     -6.384441      1.910184
  H      -5.806850     -7.150436      3.276201
  H      -4.575519     -5.677926      0.890848
  H      -4.407296     -7.412477      1.266527
  H      -1.698810     -3.513819      0.941627
  H      -3.368782     -3.983358      0.591959
  H      -1.321168     -5.434245      2.348088
  H      -1.994171     -6.016200      0.800039
  C      -5.372141      0.456274      0.744883
  C      -4.007644     -0.056464      1.185361
  N      -4.137312     -1.183476      2.103544
  C      -2.857349     -1.825798      2.453334
  C      -2.272475     -1.173288      3.711616
  C      -0.787135     -1.367037      3.908609
  F      -0.448107     -2.730353      4.149703
  C      -8.314965     -0.905208      3.307691
  C      -8.426732     -2.403420      3.564666
  N      -7.122506     -3.040864      3.429337
  C      -7.137030     -4.497545      3.496394
  C      -7.809083     -5.115311      4.754451
  C      -7.274667     -4.598123      6.070412
  F      -7.873447     -5.318543      7.135671
  C       0.538817     -5.293650      8.228681
  C      -0.073906     -5.376959      6.830627
  N      -1.224356     -4.478058      6.667404
  C      -2.582324     -4.993570      6.575369
  C      -2.847584     -6.078849      7.627870
  C      -4.313345     -6.448568      7.706556
  F      -4.482293     -7.474762      8.663466
  H      -5.266188      1.326103      0.078372
  H      -5.972154      0.754022      1.613281
  H      -5.926616     -0.321356      0.196796
  H      -3.460621      0.750575      1.703105
  H      -3.399281     -0.313691      0.288660
  H      -4.759454     -1.897003      1.715982
  H      -2.126218     -1.651937      1.629456
  H      -2.840566     -1.507093      4.592389
  H      -2.427827     -0.084543      3.628032
  H      -0.212011     -1.069359      3.016229
  H      -0.428582     -0.801248      4.781366
  H      -7.922759     -0.714367      2.298890
  H      -7.630071     -0.434680      4.031705
  H      -9.296288     -0.415825      3.404399
  H      -9.104272     -2.859671      2.821701
  H      -8.898820     -2.567470      4.556812
  H      -6.457095     -2.674301      4.118152
  H      -7.752832     -4.831574      2.638631
  H      -8.893146     -4.925293      4.707106
  H      -7.673953     -6.207344      4.717769
  H      -6.186701     -4.726536      6.152554
  H      -7.513275     -3.536019      6.227851
  H       0.846963     -4.260319      8.448299
  H       1.422547     -5.946549      8.310984
  H      -0.185449     -5.597919      8.997160
  H       0.693006     -5.097736      6.088642
  H      -0.333024     -6.426882      6.608942
  H      -1.073844     -3.816281      5.905887
  H      -3.258915     -4.148934      6.783358
  H      -2.263563     -6.989988      7.424835
  H      -2.519563     -5.695217      8.605303
  H      -4.933423     -5.597330      8.030438
  H      -4.694957     -6.829442      6.745522
  N      -4.546492     -3.063501      5.045639
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.803552802851
  N      -3.026760     -3.265409      2.572139
  C      -2.589002     -3.999586      1.378044
  C      -2.228444     -5.438998      1.712657
  N      -3.305025     -6.052701      2.496457
  C      -4.498206     -6.399942      1.716807
  C      -5.749051     -6.297367      2.586549
  N      -5.786850     -5.018591      3.294479
  Mo     -4.062439     -4.264195      3.980412
  N      -2.976832     -5.410866      5.189547
  C      -2.182772     -6.509839      4.632529
  C      -2.864606     -7.112864      3.411712
  H      -2.048486     -7.315382      5.374704
  H      -1.167388     -6.158249      4.370450
  H      -3.761869     -7.655446      3.742504
  H      -2.196696     -7.839613      2.909747
  H      -6.631664     -6.387613      1.927997
  H      -5.801874     -7.153252      3.288689
  H      -4.587850     -5.673899      0.896825
  H      -4.413632     -7.409158      1.267999
  H      -1.697658     -3.513516      0.945041
  H      -3.367537     -3.974394      0.589548
  H      -1.324684     -5.437061      2.338387
  H      -2.005416     -6.013741      0.792674
  C      -5.367156      0.448325      0.734481
  C      -4.000663     -0.053559      1.179155
  N      -4.129979     -1.176687      2.100894
  C      -2.852273     -1.821957      2.450171
  C      -2.264482     -1.168533      3.706603
  C      -0.779905     -1.370309      3.905169
  F      -0.447809     -2.735923      4.152032
  C      -8.313073     -0.903518      3.312890
  C      -8.429047     -2.400492      3.574683
  N      -7.125934     -3.041857      3.436130
  C      -7.138980     -4.501036      3.508188
  C      -7.808819     -5.117587      4.768993
  C      -7.270474     -4.595847      6.081445
  F      -7.865266     -5.309965      7.150453
  C       0.541170     -5.272323      8.237516
  C      -0.077523     -5.374243      6.843153
  N      -1.231052     -4.483402      6.676947
  C      -2.586414     -4.997578      6.575442
  C      -2.861732     -6.088932      7.618709
  C      -4.323999     -6.477779      7.666935
  F      -4.497714     -7.515203      8.612825
  H      -5.266252      1.310872      0.061289
  H      -5.973810      0.749233      1.599838
  H      -5.914110     -0.338276      0.192497
  H      -3.459600      0.759632      1.693831
  H      -3.388414     -0.313965      0.284302
  H      -4.753297     -1.889700      1.716577
  H      -2.121673     -1.653298      1.625294
  H      -2.835173     -1.496921      4.588010
  H      -2.413601     -0.077712      3.619743
  H      -0.199949     -1.078405      3.014158
  H      -0.421980     -0.802803      4.776061
  H      -7.927275     -0.717658      2.300549
  H      -7.620659     -0.435350      4.027885
  H      -9.290407     -0.411286      3.417068
  H      -9.111271     -2.856278      2.835671
  H      -8.896253     -2.560557      4.570904
  H      -6.457964     -2.671286      4.123765
  H      -7.754271     -4.838315      2.649611
  H      -8.893695     -4.932069      4.722770
  H      -7.668114     -6.209393      4.735536
  H      -6.183391     -4.729159      6.157551
  H      -7.504338     -3.532481      6.235094
  H       0.852683     -4.237251      8.442822
  H       1.421017     -5.927824      8.330036
  H      -0.185564     -5.561612      9.008498
  H       0.681526     -5.103458      6.091459
  H      -0.336057     -6.427125      6.639539
  H      -1.077231     -3.804743      5.930127
  H      -3.263704     -4.151417      6.783301
  H      -2.265047     -6.993894      7.428023
  H      -2.557143     -5.703667      8.602578
  H      -4.962319     -5.638709      7.984862
  H      -4.682053     -6.855485      6.697315
  N      -4.542624     -3.055138      5.045166
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.803635238551
  N      -3.023769     -3.265346      2.576464
  C      -2.594914     -3.999202      1.378485
  C      -2.234342     -5.439904      1.709055
  N      -3.307005     -6.054093      2.497345
  C      -4.501187     -6.403030      1.721166
  C      -5.750345     -6.297385      2.592168
  N      -5.786419     -5.017957      3.298579
  Mo     -4.061589     -4.265106      3.983433
  N      -2.979654     -5.413829      5.192327
  C      -2.181084     -6.508069      4.632739
  C      -2.862046     -7.113281      3.411874
  H      -2.040557     -7.313527      5.373611
  H      -1.168327     -6.150557      4.368699
  H      -3.756879     -7.659183      3.743244
  H      -2.192652     -7.837278      2.908197
  H      -6.632495     -6.387060      1.935444
  H      -5.803316     -7.151728      3.294237
  H      -4.591199     -5.680111      0.899514
  H      -4.416985     -7.413583      1.275121
  H      -1.704874     -3.513584      0.940852
  H      -3.378510     -3.971721      0.594128
  H      -1.326003     -5.440676      2.328664
  H      -2.018457     -6.013082      0.786443
  C      -5.361391      0.440211      0.714582
  C      -3.996159     -0.062570      1.163102
  N      -4.128245     -1.178446      2.094710
  C      -2.850791     -1.821012      2.453682
  C      -2.271667     -1.163520      3.712219
  C      -0.787148     -1.351789      3.916348
  F      -0.445967     -2.711505      4.175435
  C      -8.301196     -0.898245      3.320027
  C      -8.422584     -2.394147      3.579224
  N      -7.121428     -3.039292      3.437230
  C      -7.137421     -4.498177      3.513147
  C      -7.805217     -5.109816      4.777620
  C      -7.257214     -4.590966      6.087234
  F      -7.851431     -5.300184      7.160569
  C       0.544275     -5.264655      8.233593
  C      -0.085033     -5.364916      6.843837
  N      -1.244884     -4.481707      6.690499
  C      -2.594950     -5.004084      6.581424
  C      -2.868867     -6.102013      7.617220
  C      -4.328019     -6.509809      7.646378
  F      -4.498698     -7.564498      8.573873
  H      -5.261208      1.294447      0.029208
  H      -5.963645      0.752833      1.577620
  H      -5.912489     -0.351792      0.184196
  H      -3.450986      0.752527      1.668752
  H      -3.388300     -0.333760      0.270883
  H      -4.751867     -1.894918      1.712562
  H      -2.115646     -1.652876      1.632558
  H      -2.841721     -1.497133      4.592072
  H      -2.431044     -0.075269      3.625340
  H      -0.206708     -1.062677      3.024700
  H      -0.435923     -0.774805      4.783835
  H      -7.917268     -0.713344      2.307614
  H      -7.604526     -0.434872      4.033460
  H      -9.276322     -0.401721      3.427151
  H      -9.107775     -2.845683      2.840683
  H      -8.888201     -2.554269      4.575450
  H      -6.452001     -2.669270      4.123721
  H      -7.755085     -4.836467      2.656615
  H      -8.888478     -4.917806      4.736280
  H      -7.670830     -6.202496      4.744530
  H      -6.171442     -4.731133      6.157137
  H      -7.483443     -3.525354      6.240451
  H       0.857384     -4.230434      8.440141
  H       1.424516     -5.921341      8.318869
  H      -0.178630     -5.556234      9.008372
  H       0.664238     -5.089884      6.084501
  H      -0.342763     -6.417059      6.642659
  H      -1.093851     -3.788985      5.955935
  H      -3.277695     -4.161009      6.790567
  H      -2.258786     -6.998042      7.429943
  H      -2.579042     -5.715743      8.606779
  H      -4.979847     -5.685494      7.973009
  H      -4.674186     -6.873910      6.666040
  N      -4.537672     -3.051185      5.045066
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.803727582933
  N      -3.018499     -3.261917      2.584675
  C      -2.599986     -3.993720      1.381502
  C      -2.239832     -5.436402      1.703212
  N      -3.306820     -6.052676      2.496978
  C      -4.503974     -6.403962      1.726073
  C      -5.750232     -6.294915      2.601972
  N      -5.782458     -5.011158      3.301566
  Mo     -4.057415     -4.264403      3.988298
  N      -2.981906     -5.418273      5.195548
  C      -2.177549     -6.505522      4.631395
  C      -2.855762     -7.111218      3.409311
  H      -2.030157     -7.312124      5.368733
  H      -1.168076     -6.140680      4.366907
  H      -3.747074     -7.662420      3.740180
  H      -2.183874     -7.830511      2.902527
  H      -6.637176     -6.389292      1.949604
  H      -5.798761     -7.146633      3.310009
  H      -4.596794     -5.684334      0.901015
  H      -4.420302     -7.416334      1.284001
  H      -1.711987     -3.509223      0.940232
  H      -3.387301     -3.961914      0.602154
  H      -1.325635     -5.441805      2.313810
  H      -2.033695     -6.005948      0.776095
  C      -5.357656      0.416445      0.681247
  C      -3.993511     -0.078229      1.141074
  N      -4.129573     -1.181235      2.087707
  C      -2.851257     -1.816027      2.460561
  C      -2.286758     -1.152740      3.723250
  C      -0.801947     -1.327359      3.940415
  F      -0.454679     -2.678768      4.228464
  C      -8.293228     -0.888168      3.323802
  C      -8.415361     -2.385169      3.583075
  N      -7.115111     -3.030834      3.434823
  C      -7.132592     -4.489093      3.516339
  C      -7.800549     -5.094645      4.782270
  C      -7.240698     -4.584086      6.090654
  F      -7.837874     -5.288902      7.165349
  C       0.555989     -5.270296      8.222216
  C      -0.093009     -5.362869      6.841870
  N      -1.260666     -4.484674      6.713709
  C      -2.605254     -5.015622      6.590194
  C      -2.878007     -6.120469      7.617516
  C      -4.330605     -6.542722      7.635439
  F      -4.495147     -7.614210      8.542763
  H      -5.255537      1.255976     -0.021274
  H      -5.962007      0.745889      1.537452
  H      -5.909782     -0.386466      0.166679
  H      -3.449145      0.744446      1.636500
  H      -3.381898     -0.363509      0.255115
  H      -4.750324     -1.903022      1.709975
  H      -2.109938     -1.645608      1.645515
  H      -2.860219     -1.493225      4.598451
  H      -2.457291     -0.066538      3.634262
  H      -0.219224     -1.051101      3.046210
  H      -0.457025     -0.731589      4.798757
  H      -7.920211     -0.701673      2.307977
  H      -7.585962     -0.425049      4.029410
  H      -9.267006     -0.391766      3.439376
  H      -9.106639     -2.837231      2.849176
  H      -8.875135     -2.546632      4.581214
  H      -6.442513     -2.659067      4.117755
  H      -7.752210     -4.829317      2.662225
  H      -8.881930     -4.890785      4.746493
  H      -7.678608     -6.188652      4.746815
  H      -6.155476     -4.734546      6.156819
  H      -7.455958     -3.516999      6.247387
  H       0.871552     -4.239014      8.433692
  H       1.436446     -5.927403      8.287853
  H      -0.155433     -5.568577      9.004910
  H       0.642953     -5.082255      6.070719
  H      -0.354284     -6.413189      6.641528
  H      -1.112118     -3.768624      5.999872
  H      -3.294503     -4.175947      6.800463
  H      -2.256205     -7.009571      7.434885
  H      -2.599865     -5.731761      8.608169
  H      -4.992741     -5.729772      7.973364
  H      -4.668291     -6.891265      6.647484
  N      -4.528595     -3.046689      5.046679
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.803793214731
  N      -3.018414     -3.259369      2.591471
  C      -2.606478     -3.989133      1.384951
  C      -2.242279     -5.432213      1.703533
  N      -3.304910     -6.051843      2.500392
  C      -4.503544     -6.405755      1.732818
  C      -5.747885     -6.295943      2.611011
  N      -5.780334     -5.009157      3.305564
  Mo     -4.055826     -4.263463      3.994043
  N      -2.981915     -5.420675      5.199766
  C      -2.172191     -6.502501      4.633317
  C      -2.848329     -7.109627      3.410994
  H      -2.019545     -7.309816      5.369454
  H      -1.164701     -6.131300      4.368592
  H      -3.736712     -7.666466      3.741309
  H      -2.172745     -7.824397      2.902598
  H      -6.636619     -6.394319      1.961877
  H      -5.792477     -7.145377      3.322116
  H      -4.598519     -5.687524      0.906497
  H      -4.419318     -7.418964      1.292967
  H      -1.720968     -3.503003      0.938304
  H      -3.398801     -3.957579      0.609783
  H      -1.324725     -5.437359      2.309035
  H      -2.040307     -6.000105      0.774552
  C      -5.357962      0.410803      0.669703
  C      -3.995653     -0.084375      1.132812
  N      -4.132981     -1.180957      2.086697
  C      -2.854340     -1.813259      2.464476
  C      -2.292947     -1.144547      3.724967
  C      -0.807954     -1.317399      3.942495
  F      -0.463749     -2.665511      4.251451
  C      -8.285786     -0.884976      3.319551
  C      -8.410561     -2.380858      3.578342
  N      -7.111021     -3.028217      3.431782
  C      -7.130442     -4.485474      3.517484
  C      -7.800204     -5.086425      4.783723
  C      -7.236108     -4.580240      6.092905
  F      -7.837759     -5.281750      7.167452
  C       0.569752     -5.273080      8.213565
  C      -0.096475     -5.364392      6.842304
  N      -1.268464     -4.488338      6.732688
  C      -2.609965     -5.023085      6.597818
  C      -2.885030     -6.133959      7.619236
  C      -4.337354     -6.561420      7.625171
  F      -4.506079     -7.642815      8.520551
  H      -5.253902      1.243355     -0.040557
  H      -5.960289      0.749508      1.523042
  H      -5.913263     -0.394837      0.163800
  H      -3.449478      0.740048      1.622973
  H      -3.384089     -0.376945      0.249304
  H      -4.752528     -1.904100      1.712528
  H      -2.111656     -1.644148      1.650549
  H      -2.865695     -1.485225      4.599596
  H      -2.467305     -0.058130      3.634019
  H      -0.227960     -1.056359      3.042698
  H      -0.458495     -0.707916      4.789434
  H      -7.910804     -0.699434      2.303822
  H      -7.579092     -0.424348      4.026359
  H      -9.258725     -0.385186      3.434005
  H      -9.100158     -2.831890      2.843460
  H      -8.872810     -2.541624      4.575528
  H      -6.439241     -2.655723      4.113885
  H      -7.749777     -4.828174      2.664206
  H      -8.880715     -4.874277      4.749306
  H      -7.686779     -6.181709      4.747099
  H      -6.151571     -4.737017      6.161424
  H      -7.445164     -3.511744      6.251001
  H       0.891962     -4.242863      8.422347
  H       1.449146     -5.934179      8.265794
  H      -0.132742     -5.569828      9.005564
  H       0.629122     -5.083711      6.061439
  H      -0.361303     -6.413777      6.644317
  H      -1.120692     -3.758076      6.032987
  H      -3.302839     -4.186489      6.808199
  H      -2.258761     -7.020499      7.439061
  H      -2.613843     -5.746138      8.612063
  H      -5.003546     -5.753466      7.966642
  H      -4.668103     -6.899611      6.631548
  N      -4.528163     -3.044917      5.052885
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.803870913357
  N      -3.020168     -3.256502      2.596312
  C      -2.615043     -3.983779      1.386326
  C      -2.245936     -5.426687      1.701897
  N      -3.302868     -6.050412      2.503228
  C      -4.505213     -6.406349      1.741387
  C      -5.745335     -6.296321      2.625233
  N      -5.778075     -5.005880      3.313416
  Mo     -4.052983     -4.260782      4.000148
  N      -2.978081     -5.422884      5.202096
  C      -2.162924     -6.498470      4.632029
  C      -2.838535     -7.107396      3.410475
  H      -2.004400     -7.306025      5.367308
  H      -1.157803     -6.120345      4.365980
  H      -3.722794     -7.671086      3.741307
  H      -2.158960     -7.816240      2.899004
  H      -6.637237     -6.400453      1.982135
  H      -5.782813     -7.142108      3.340311
  H      -4.604428     -5.687988      0.915586
  H      -4.421929     -7.419660      1.301935
  H      -1.732763     -3.495963      0.933675
  H      -3.412780     -3.953428      0.615955
  H      -1.324829     -5.430384      2.301744
  H      -2.048202     -5.993081      0.771109
  C      -5.358670      0.402558      0.653907
  C      -3.998341     -0.092924      1.119289
  N      -4.137448     -1.182115      2.081292
  C      -2.859423     -1.810954      2.466773
  C      -2.307241     -1.137014      3.727607
  C      -0.823891     -1.310936      3.955469
  F      -0.489207     -2.653488      4.295601
  C      -8.276762     -0.877393      3.308603
  C      -8.404250     -2.371795      3.569958
  N      -7.105616     -3.022957      3.427744
  C      -7.127838     -4.479554      3.521813
  C      -7.800284     -5.072403      4.790451
  C      -7.230361     -4.572186      6.098927
  F      -7.841632     -5.267094      7.174808
  C       0.590344     -5.274019      8.208279
  C      -0.097742     -5.367632      6.846150
  N      -1.276152     -4.495786      6.757587
  C      -2.613194     -5.034113      6.605155
  C      -2.890967     -6.153157      7.618163
  C      -4.339915     -6.591373      7.605244
  F      -4.511303     -7.679828      8.491165
  H      -5.252792      1.227508     -0.064682
  H      -5.959327      0.752276      1.505074
  H      -5.916592     -0.406478      0.158704
  H      -3.450995      0.733364      1.603330
  H      -3.386372     -0.393635      0.238757
  H      -4.755569     -1.906901      1.710500
  H      -2.113693     -1.641493      1.655671
  H      -2.885955     -1.475078      4.599930
  H      -2.482951     -0.051536      3.631054
  H      -0.240674     -1.072782      3.050674
  H      -0.472277     -0.684868      4.789303
  H      -7.901172     -0.693594      2.292792
  H      -7.569704     -0.418678      4.015090
  H      -9.247785     -0.373684      3.423315
  H      -9.091686     -2.823983      2.834379
  H      -8.869789     -2.528718      4.566765
  H      -6.434018     -2.647816      4.107733
  H      -7.746768     -4.827217      2.670119
  H      -8.878103     -4.847571      4.758844
  H      -7.700924     -6.169174      4.753756
  H      -6.147969     -4.739377      6.170819
  H      -7.427782     -3.500426      6.256730
  H       0.919572     -4.244794      8.409166
  H       1.469046     -5.936403      8.248823
  H      -0.100532     -5.566907      9.012328
  H       0.616447     -5.089377      6.052440
  H      -0.367145     -6.417051      6.654188
  H      -1.130283     -3.743131      6.080746
  H      -3.311470     -4.201396      6.815161
  H      -2.257082     -7.035150      7.442793
  H      -2.632479     -5.765851      8.614112
  H      -5.015899     -5.789091      7.943624
  H      -4.654864     -6.925720      6.605003
  N      -4.526299     -3.044468      5.060819
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.803951673564
  N      -3.021833     -3.253366      2.600408
  C      -2.620730     -3.979448      1.388596
  C      -2.248688     -5.421939      1.702922
  N      -3.302132     -6.048270      2.506710
  C      -4.507892     -6.403944      1.749038
  C      -5.743462     -6.294901      2.638854
  N      -5.776499     -5.000586      3.320572
  Mo     -4.050860     -4.256121      4.005971
  N      -2.977605     -5.424492      5.205572
  C      -2.159260     -6.496489      4.632559
  C      -2.833432     -7.105444      3.410721
  H      -1.999669     -7.304494      5.366625
  H      -1.155296     -6.115362      4.367701
  H      -3.714961     -7.673355      3.740423
  H      -2.150924     -7.810112      2.897266
  H      -6.639642     -6.406257      2.001925
  H      -5.772348     -7.136996      3.359384
  H      -4.610719     -5.683139      0.925794
  H      -4.427063     -7.416550      1.307686
  H      -1.740663     -3.490906      0.932707
  H      -3.421336     -3.950356      0.621159
  H      -1.326022     -5.423695      2.300366
  H      -2.052388     -5.988019      0.771522
  C      -5.355148      0.397504      0.634823
  C      -3.996541     -0.099514      1.102998
  N      -4.138759     -1.179877      2.075643
  C      -2.861993     -1.808102      2.467573
  C      -2.313579     -1.127281      3.725749
  C      -0.832540     -1.311293      3.962564
  F      -0.514152     -2.650139      4.332116
  C      -8.269532     -0.869436      3.304644
  C      -8.398856     -2.363571      3.570939
  N      -7.101630     -3.017358      3.429028
  C      -7.126153     -4.472331      3.527008
  C      -7.800318     -5.061101      4.795782
  C      -7.225670     -4.567794      6.105048
  F      -7.842646     -5.261772      7.177819
  C       0.611449     -5.251826      8.200880
  C      -0.103993     -5.364689      6.855239
  N      -1.290646     -4.502884      6.786081
  C      -2.621926     -5.047597      6.614773
  C      -2.899602     -6.180041      7.615049
  C      -4.343364     -6.636643      7.577144
  F      -4.513909     -7.736346      8.448774
  H      -5.245837      1.212334     -0.094760
  H      -5.951325      0.762915      1.482832
  H      -5.919608     -0.414892      0.152479
  H      -3.445633      0.729109      1.580479
  H      -3.385021     -0.409689      0.224475
  H      -4.758835     -1.906462      1.710716
  H      -2.114358     -1.640594      1.657804
  H      -2.900013     -1.455118      4.597171
  H      -2.483200     -0.041027      3.619624
  H      -0.245725     -1.099399      3.053429
  H      -0.474520     -0.670930      4.782508
  H      -7.897040     -0.687872      2.286456
  H      -7.559230     -0.410307      4.009130
  H      -9.238671     -0.361957      3.421958
  H      -9.087624     -2.817831      2.837512
  H      -8.863529     -2.516489      4.568951
  H      -6.427763     -2.641739      4.105433
  H      -7.744745     -4.822377      2.677082
  H      -8.876919     -4.826270      4.766561
  H      -7.712126     -6.158844      4.755807
  H      -6.144547     -4.743144      6.180011
  H      -7.414288     -3.495830      6.267322
  H       0.946940     -4.219890      8.379333
  H       1.490716     -5.914799      8.232753
  H      -0.063364     -5.530560      9.023158
  H       0.593395     -5.095302      6.044158
  H      -0.373737     -6.416953      6.679632
  H      -1.148764     -3.727199      6.134488
  H      -3.327838     -4.221622      6.827112
  H      -2.254220     -7.053490      7.441015
  H      -2.657719     -5.797815      8.617866
  H      -5.031903     -5.846580      7.913917
  H      -4.639674     -6.965322      6.569543
  N      -4.528221     -3.043308      5.070333
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.574923808801
  N      -3.023603     -3.252146      2.600540
  C      -2.627903     -3.977702      1.386602
  C      -2.252799     -5.419264      1.700801
  N      -3.302539     -6.047356      2.508654
  C      -4.512470     -6.401491      1.755966
  C      -5.741871     -6.292156      2.653037
  N      -5.774962     -4.994689      3.328205
  Mo     -4.047737     -4.251077      4.010333
  N      -2.976928     -5.426161      5.207694
  C      -2.153312     -6.493275      4.631697
  C      -2.827527     -7.104512      3.409803
  H      -1.990005     -7.301272      5.365823
  H      -1.151050     -6.106770      4.366434
  H      -3.705875     -7.677798      3.740068
  H      -2.141842     -7.804637      2.894218
  H      -6.641113     -6.410403      2.023428
  H      -5.761938     -7.128584      3.378565
  H      -4.619127     -5.677786      0.936301
  H      -4.436093     -7.412952      1.311434
  H      -1.750801     -3.488466      0.925858
  H      -3.432711     -3.950232      0.623484
  H      -1.328840     -5.418337      2.296511
  H      -2.057075     -5.985506      0.769204
  C      -5.352124      0.394897      0.622526
  C      -3.994553     -0.108133      1.088407
  N      -4.138787     -1.177770      2.072196
  C      -2.863512     -1.806778      2.467491
  C      -2.317607     -1.122191      3.725104
  C      -0.840731     -1.320591      3.973801
  F      -0.543560     -2.655474      4.369744
  C      -8.259804     -0.859949      3.298579
  C      -8.394069     -2.352323      3.569080
  N      -7.098642     -3.009928      3.429265
  C      -7.124108     -4.464465      3.533035
  C      -7.798116     -5.049315      4.803557
  C      -7.219103     -4.560624      6.112902
  F      -7.842199     -5.251986      7.183798
  C       0.633756     -5.213316      8.191322
  C      -0.115041     -5.358917      6.868039
  N      -1.311169     -4.509208      6.816908
  C      -2.635940     -5.062305      6.624327
  C      -2.911016     -6.209824      7.609548
  C      -4.344869     -6.692528      7.542577
  F      -4.510047     -7.797859      8.408069
  H      -5.239483      1.198002     -0.119117
  H      -5.937730      0.779425      1.468717
  H      -5.928689     -0.418457      0.155818
  H      -3.435507      0.720561      1.556582
  H      -3.388927     -0.429732      0.210123
  H      -4.761866     -1.905683      1.716093
  H      -2.115021     -1.639937      1.658663
  H      -2.913313     -1.436911      4.594854
  H      -2.476655     -0.035534      3.609361
  H      -0.247796     -1.134107      3.062983
  H      -0.476787     -0.669928      4.782727
  H      -7.889945     -0.680402      2.279453
  H      -7.545818     -0.403447      4.000644
  H      -9.225563     -0.347739      3.419948
  H      -9.084378     -2.807115      2.837512
  H      -8.858391     -2.499706      4.567592
  H      -6.421655     -2.631602      4.102314
  H      -7.742873     -4.819198      2.684797
  H      -8.873744     -4.806301      4.776266
  H      -7.719048     -6.148171      4.761487
  H      -6.139877     -4.745945      6.190078
  H      -7.398213     -3.487318      6.277361
  H       0.972058     -4.177242      8.335435
  H       1.515542     -5.872526      8.218140
  H      -0.020223     -5.471527      9.036108
  H       0.562033     -5.106811      6.033341
  H      -0.383910     -6.416089      6.722325
  H      -1.176106     -3.709121      6.194703
  H      -3.352000     -4.244429      6.839883
  H      -2.248376     -7.070646      7.437805
  H      -2.691868     -5.832973      8.619620
  H      -5.054195     -5.915430      7.868525
  H      -4.613850     -7.026026      6.528505
  N      -4.526343     -3.042366      5.076860
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.804086486174
  N      -3.025476     -3.251142      2.600289
  C      -2.636484     -3.976264      1.383882
  C      -2.258246     -5.416713      1.698306
  N      -3.303339     -6.046510      2.511529
  C      -4.518787     -6.398051      1.765441
  C      -5.739756     -6.288369      2.672335
  N      -5.772977     -4.986886      3.339009
  Mo     -4.043444     -4.244320      4.016133
  N      -2.976324     -5.428482      5.210628
  C      -2.145994     -6.489493      4.631022
  C      -2.820258     -7.103738      3.408916
  H      -1.978150     -7.297312      5.365468
  H      -1.145852     -6.096243      4.365325
  H      -3.694438     -7.684020      3.739774
  H      -2.130483     -7.797840      2.890460
  H      -6.643029     -6.415676      2.052673
  H      -5.747887     -7.117267      3.404213
  H      -4.630350     -5.670246      0.950812
  H      -4.448538     -7.407862      1.316405
  H      -1.762642     -3.486646      0.917470
  H      -3.446193     -3.950462      0.625835
  H      -1.332623     -5.412584      2.291762
  H      -2.063564     -5.983428      0.766549
  C      -5.347752      0.393571      0.609378
  C      -3.991617     -0.119061      1.070287
  N      -4.138089     -1.174712      2.068439
  C      -2.864607     -1.805430      2.466467
  C      -2.320233     -1.115707      3.722563
  C      -0.849031     -1.333253      3.985593
  F      -0.580302     -2.661385      4.417036
  C      -8.248922     -0.848173      3.291541
  C      -8.388765     -2.338365      3.566908
  N      -7.095253     -3.000187      3.429936
  C      -7.121518     -4.454115      3.541173
  C      -7.795374     -5.033965      4.813829
  C      -7.210381     -4.551590      6.123272
  F      -7.840967     -5.239970      7.191540
  C       0.660193     -5.158728      8.178259
  C      -0.130538     -5.351589      6.886929
  N      -1.339015     -4.518551      6.857402
  C      -2.654963     -5.081980      6.636701
  C      -2.926645     -6.249073      7.601713
  C      -4.345189     -6.766915      7.493590
  F      -4.504152     -7.878899      8.351499
  H      -5.231373      1.180884     -0.148019
  H      -5.917428      0.803550      1.453575
  H      -5.941623     -0.419863      0.164269
  H      -3.420460      0.708808      1.525660
  H      -3.395399     -0.456039      0.191578
  H      -4.765740     -1.903732      1.724129
  H      -2.115956     -1.639983      1.657878
  H      -2.927060     -1.412667      4.590646
  H      -2.465091     -0.028799      3.594252
  H      -0.249610     -1.181663      3.072375
  H      -0.475504     -0.668950      4.778616
  H      -7.882784     -0.670710      2.271238
  H      -7.530273     -0.395091      3.990534
  H      -9.210464     -0.330373      3.418486
  H      -9.080704     -2.793913      2.837417
  H      -8.852701     -2.479206      4.565855
  H      -6.414498     -2.618106      4.098767
  H      -7.740222     -4.815057      2.694987
  H      -8.869653     -4.780215      4.789093
  H      -7.728277     -6.134168      4.768834
  H      -6.133702     -4.749923      6.202782
  H      -7.377102     -3.476781      6.291124
  H       1.000073     -4.118058      8.274014
  H       1.545493     -5.812441      8.200974
  H       0.033792     -5.386659      9.051237
  H       0.519069     -5.125428      6.021929
  H      -0.396090     -6.414812      6.784354
  H      -1.213385     -3.688638      6.274458
  H      -3.384406     -4.274712      6.856068
  H      -2.240609     -7.092301      7.435382
  H      -2.739825     -5.879313      8.620952
  H      -5.082559     -6.007788      7.802295
  H      -4.575031     -7.106824      6.471449
  N      -4.520821     -3.038985      5.084963
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.804696969929
  N      -2.994133     -3.260835      2.582562
  C      -2.616718     -3.998603      1.371786
  C      -2.252683     -5.442117      1.696073
  N      -3.306331     -6.057785      2.510172
  C      -4.519135     -6.413394      1.760617
  C      -5.744051     -6.275339      2.656973
  N      -5.765525     -4.964703      3.308222
  Mo     -4.037058     -4.227718      3.994344
  N      -2.989766     -5.410832      5.205696
  C      -2.164150     -6.482720      4.640302
  C      -2.835710     -7.105887      3.422650
  H      -2.004993     -7.284211      5.381820
  H      -1.160546     -6.100170      4.376029
  H      -3.715721     -7.674406      3.756260
  H      -2.149327     -7.812518      2.916853
  H      -6.646762     -6.401197      2.033666
  H      -5.765838     -7.095525      3.400641
  H      -4.619376     -5.700232      0.930806
  H      -4.454303     -7.432195      1.331122
  H      -1.739773     -3.522029      0.899674
  H      -3.427919     -3.969578      0.616239
  H      -1.329262     -5.442467      2.292933
  H      -2.058982     -6.016840      0.768912
  C      -5.340291      0.384784      0.615776
  C      -3.976682     -0.131367      1.050684
  N      -4.109430     -1.189130      2.047800
  C      -2.832086     -1.817712      2.438861
  C      -2.280817     -1.124632      3.688963
  C      -0.808172     -1.341240      3.946958
  F      -0.533574     -2.668656      4.378760
  C      -8.237787     -0.822135      3.412220
  C      -8.378716     -2.323790      3.623802
  N      -7.084450     -2.979203      3.470011
  C      -7.114114     -4.436314      3.526149
  C      -7.797055     -5.061085      4.774086
  C      -7.218095     -4.636354      6.104585
  F      -7.867655     -5.353798      7.143090
  C       0.631023     -5.087745      8.187702
  C      -0.161699     -5.290082      6.897071
  N      -1.384919     -4.481315      6.872139
  C      -2.686125     -5.068247      6.634822
  C      -2.946356     -6.245596      7.589092
  C      -4.360708     -6.776427      7.479183
  F      -4.509468     -7.896268      8.329725
  H      -5.235098      1.175663     -0.140043
  H      -5.895234      0.791928      1.472428
  H      -5.943336     -0.425136      0.177026
  H      -3.396408      0.694202      1.497967
  H      -3.396928     -0.466800      0.160614
  H      -4.741862     -1.919278      1.711952
  H      -2.086568     -1.656452      1.625780
  H      -2.884514     -1.416269      4.561294
  H      -2.423847     -0.038648      3.555205
  H      -0.209778     -1.187684      3.033419
  H      -0.436070     -0.675321      4.739413
  H      -7.859252     -0.601830      2.404314
  H      -7.528641     -0.395977      4.138094
  H      -9.202561     -0.312504      3.547792
  H      -9.064250     -2.749160      2.870249
  H      -8.851501     -2.507052      4.612638
  H      -6.411457     -2.625108      4.159906
  H      -7.731265     -4.763903      2.665475
  H      -8.868271     -4.801497      4.754053
  H      -7.735297     -6.158153      4.688162
  H      -6.145397     -4.852370      6.184550
  H      -7.372181     -3.565948      6.308498
  H       0.941110     -4.037742      8.292520
  H       1.536108     -5.715512      8.198736
  H       0.016749     -5.344264      9.062587
  H       0.479222     -5.042521      6.031969
  H      -0.405360     -6.357126      6.787342
  H      -1.272649     -3.651781      6.290678
  H      -3.423207     -4.281819      6.856790
  H      -2.250863     -7.080085      7.414090
  H      -2.763097     -5.884667      8.611450
  H      -5.104784     -6.028388      7.793581
  H      -4.590807     -7.109913      6.456083
  N      -4.525348     -3.016860      5.049994
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.805099103022
  N      -2.966638     -3.275080      2.593985
  C      -2.602364     -4.017434      1.383399
  C      -2.257660     -5.467668      1.705378
  N      -3.318397     -6.075766      2.517047
  C      -4.528422     -6.435866      1.766240
  C      -5.754179     -6.273471      2.656445
  N      -5.762546     -4.953047      3.288077
  Mo     -4.038285     -4.222524      3.992918
  N      -3.010159     -5.413162      5.211133
  C      -2.184476     -6.487760      4.650850
  C      -2.854762     -7.118050      3.437431
  H      -2.023581     -7.284932      5.394755
  H      -1.181310     -6.107956      4.383691
  H      -3.737243     -7.680007      3.773790
  H      -2.170691     -7.831751      2.938382
  H      -6.657545     -6.398692      2.031852
  H      -5.786832     -7.083459      3.412627
  H      -4.620375     -5.736487      0.923191
  H      -4.467859     -7.462197      1.354343
  H      -1.719684     -3.553314      0.910686
  H      -3.414056     -3.975897      0.629374
  H      -1.335671     -5.478966      2.304370
  H      -2.067127     -6.042593      0.777790
  C      -5.341725      0.396770      0.688312
  C      -3.971910     -0.135804      1.082136
  N      -4.091001     -1.202754      2.070845
  C      -2.809298     -1.831276      2.447761
  C      -2.250119     -1.138772      3.694849
  C      -0.778753     -1.361941      3.955641
  F      -0.511043     -2.683768      4.408312
  C      -8.253894     -0.814912      3.398811
  C      -8.387531     -2.320055      3.595002
  N      -7.087682     -2.966131      3.448946
  C      -7.112612     -4.422921      3.499271
  C      -7.795955     -5.049239      4.745607
  C      -7.206690     -4.626403      6.070629
  F      -7.853367     -5.334574      7.116765
  C       0.648189     -5.011830      8.133692
  C      -0.184530     -5.244944      6.872045
  N      -1.422562     -4.459797      6.875205
  C      -2.712349     -5.073398      6.640011
  C      -2.944186     -6.259851      7.589883
  C      -4.347865     -6.820475      7.491017
  F      -4.467157     -7.942893      8.342744
  H      -5.249023      1.194750     -0.062199
  H      -5.869944      0.799841      1.564473
  H      -5.963859     -0.402974      0.257610
  H      -3.373704      0.680587      1.522470
  H      -3.418539     -0.466961      0.173762
  H      -4.728947     -1.930704      1.739124
  H      -2.069604     -1.668897      1.628878
  H      -2.855278     -1.420958      4.569759
  H      -2.384876     -0.053136      3.554961
  H      -0.176039     -1.221964      3.042534
  H      -0.407144     -0.685897      4.740015
  H      -7.862119     -0.584348      2.398263
  H      -7.558493     -0.388418      4.138311
  H      -9.225391     -0.315312      3.523005
  H      -9.063594     -2.742301      2.830590
  H      -8.869559     -2.515548      4.577462
  H      -6.424102     -2.611506      4.147242
  H      -7.727029     -4.747884      2.634990
  H      -8.865520     -4.788485      4.729548
  H      -7.734427     -6.145748      4.660679
  H      -6.134931     -4.852823      6.140155
  H      -7.350210     -3.554089      6.271075
  H       0.933315     -3.953313      8.223476
  H       1.570400     -5.614255      8.116467
  H       0.071881     -5.281357      9.030904
  H       0.420746     -4.996562      5.981689
  H      -0.413466     -6.316556      6.786934
  H      -1.333120     -3.632059      6.289570
  H      -3.457733     -4.306309      6.875561
  H      -2.232273     -7.078735      7.407396
  H      -2.761528     -5.900735      8.612928
  H      -5.105113     -6.090469      7.811236
  H      -4.582020     -7.158023      6.470362
  N      -4.534729     -3.013393      5.045976
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.805362548096
  N      -2.941505     -3.280453      2.592474
  C      -2.585501     -4.027552      1.383056
  C      -2.253004     -5.480018      1.706563
  N      -3.319272     -6.082769      2.515249
  C      -4.527858     -6.440946      1.762486
  C      -5.752156     -6.264490      2.651313
  N      -5.751797     -4.939390      3.273066
  Mo     -4.029991     -4.210339      3.986497
  N      -3.018153     -5.409101      5.209387
  C      -2.190505     -6.485139      4.652976
  C      -2.860164     -7.121665      3.441615
  H      -2.026768     -7.278590      5.400080
  H      -1.187905     -6.105466      4.382659
  H      -3.744366     -7.680397      3.779654
  H      -2.176459     -7.839574      2.947782
  H      -6.657166     -6.389855      2.030021
  H      -5.787330     -7.067082      3.414353
  H      -4.613385     -5.747036      0.914371
  H      -4.472341     -7.470454      1.358277
  H      -1.698880     -3.571955      0.908779
  H      -3.397949     -3.980580      0.629909
  H      -1.332776     -5.497111      2.308285
  H      -2.063045     -6.055297      0.779305
  C      -5.342925      0.392487      0.702068
  C      -3.970122     -0.151604      1.070206
  N      -4.079811     -1.213842      2.064589
  C      -2.794473     -1.835517      2.438021
  C      -2.233460     -1.132573      3.679129
  C      -0.765601     -1.363355      3.951937
  F      -0.514553     -2.672075      4.446456
  C      -8.243651     -0.803645      3.460544
  C      -8.379695     -2.312682      3.620073
  N      -7.078686     -2.955685      3.469077
  C      -7.102713     -4.412828      3.491741
  C      -7.784231     -5.063735      4.727098
  C      -7.180323     -4.676862      6.056845
  F      -7.829761     -5.397200      7.092207
  C       0.663100     -4.943930      8.102605
  C      -0.213187     -5.240858      6.885508
  N      -1.453219     -4.458235      6.898483
  C      -2.740610     -5.073780      6.642229
  C      -2.989127     -6.258471      7.590417
  C      -4.386300     -6.827594      7.460188
  F      -4.522222     -7.939054      8.323325
  H      -5.258350      1.184878     -0.055275
  H      -5.847006      0.806228      1.586847
  H      -5.982839     -0.403419      0.290254
  H      -3.356596      0.660979      1.496495
  H      -3.437671     -0.489623      0.151933
  H      -4.719069     -1.944434      1.742254
  H      -2.059521     -1.674018      1.614793
  H      -2.844511     -1.397048      4.555492
  H      -2.359033     -0.048050      3.523433
  H      -0.156830     -1.255898      3.038427
  H      -0.391407     -0.667043      4.717284
  H      -7.842098     -0.550116      2.469862
  H      -7.555601     -0.394887      4.216567
  H      -9.216552     -0.307793      3.587005
  H      -9.051063     -2.716017      2.841320
  H      -8.868685     -2.530033      4.593932
  H      -6.418047     -2.612297      4.176784
  H      -7.716203     -4.721563      2.620600
  H      -8.852224     -4.794943      4.723797
  H      -7.731413     -6.158759      4.617022
  H      -6.111704     -4.923315      6.112773
  H      -7.305076     -3.607120      6.281294
  H       0.944880     -3.881525      8.133004
  H       1.588262     -5.540725      8.080319
  H       0.120361     -5.174265      9.030704
  H       0.360498     -5.042218      5.961365
  H      -0.446453     -6.314365      6.868985
  H      -1.362044     -3.626383      6.317376
  H      -3.489240     -4.304961      6.873196
  H      -2.269151     -7.074563      7.430666
  H      -2.833652     -5.893870      8.616339
  H      -5.156989     -6.097745      7.749124
  H      -4.590903     -7.181308      6.437979
  N      -4.532101     -3.003076      5.037585
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.805616191032
  N      -2.934056     -3.284149      2.606463
  C      -2.585184     -4.030679      1.394678
  C      -2.256258     -5.483832      1.714663
  N      -3.322680     -6.087126      2.522382
  C      -4.531882     -6.442407      1.770479
  C      -5.755045     -6.261210      2.660452
  N      -5.749272     -4.935128      3.280491
  Mo     -4.027591     -4.208896      3.998890
  N      -3.021814     -5.417397      5.217968
  C      -2.190895     -6.488831      4.658282
  C      -2.862544     -7.126203      3.448334
  H      -2.020032     -7.281735      5.405099
  H      -1.190939     -6.104454      4.384097
  H      -3.746263     -7.685220      3.788186
  H      -2.179103     -7.844235      2.954110
  H      -6.661605     -6.384391      2.041938
  H      -5.790896     -7.062106      3.424480
  H      -4.614954     -5.749568      0.921328
  H      -4.479309     -7.472617      1.367981
  H      -1.698083     -3.577411      0.917785
  H      -3.400404     -3.980601      0.644319
  H      -1.334945     -5.504927      2.314489
  H      -2.069038     -6.056041      0.785103
  C      -5.337545      0.387974      0.705221
  C      -3.967302     -0.166558      1.067572
  N      -4.078748     -1.221818      2.068972
  C      -2.793311     -1.838767      2.447119
  C      -2.235517     -1.128245      3.684983
  C      -0.771436     -1.366463      3.971160
  F      -0.537389     -2.664033      4.500404
  C      -8.220990     -0.786802      3.454070
  C      -8.368111     -2.295011      3.607647
  N      -7.069144     -2.945525      3.470937
  C      -7.100308     -4.402012      3.490822
  C      -7.798245     -5.053625      4.717356
  C      -7.205814     -4.673475      6.054637
  F      -7.871004     -5.391076      7.082099
  C       0.695851     -4.876462      8.048634
  C      -0.224864     -5.226744      6.880724
  N      -1.477414     -4.464466      6.929509
  C      -2.755450     -5.095439      6.655278
  C      -2.991702     -6.293940      7.589650
  C      -4.376446     -6.887719      7.441136
  F      -4.499634     -8.007058      8.295845
  H      -5.251473      1.172908     -0.059538
  H      -5.830003      0.813833      1.590237
  H      -5.988406     -0.405206      0.305826
  H      -3.344238      0.642800      1.485565
  H      -3.443587     -0.513646      0.147791
  H      -4.717708     -1.953971      1.750757
  H      -2.058351     -1.678684      1.623912
  H      -2.854107     -1.380060      4.559695
  H      -2.353677     -0.044263      3.517578
  H      -0.156886     -1.288274      3.058683
  H      -0.394270     -0.653916      4.719952
  H      -7.804089     -0.533655      2.469839
  H      -7.541375     -0.384396      4.220579
  H      -9.192673     -0.285527      3.568202
  H      -9.032369     -2.691632      2.819687
  H      -8.870257     -2.511580      4.574708
  H      -6.413575     -2.604853      4.184727
  H      -7.706360     -4.704818      2.612668
  H      -8.864995     -4.778933      4.704235
  H      -7.751107     -6.148844      4.604701
  H      -6.140022     -4.928174      6.120890
  H      -7.324114     -3.603211      6.280848
  H       0.958557     -3.808934      8.036558
  H       1.630791     -5.456034      8.003040
  H       0.197098     -5.089125      9.004994
  H       0.307805     -5.053762      5.926566
  H      -0.444725     -6.302684      6.913467
  H      -1.401297     -3.615929      6.367730
  H      -3.517226     -4.337661      6.893781
  H      -2.255718     -7.096069      7.431638
  H      -2.852799     -5.934790      8.619867
  H      -5.164414     -6.174107      7.726527
  H      -4.563806     -7.239395      6.414618
  N      -4.531191     -3.006567      5.054339
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.805916545091
  N      -2.930803     -3.282780      2.624041
  C      -2.584867     -4.027804      1.409827
  C      -2.256949     -5.480863      1.724738
  N      -3.322708     -6.086609      2.530234
  C      -4.531702     -6.438869      1.778775
  C      -5.756199     -6.259196      2.669204
  N      -5.746756     -4.935446      3.294716
  Mo     -4.025182     -4.210210      4.016451
  N      -3.020007     -5.426673      5.228193
  C      -2.187378     -6.493120      4.663731
  C      -2.862450     -7.127544      3.454666
  H      -2.008472     -7.286401      5.408751
  H      -1.190444     -6.104427      4.385032
  H      -3.746701     -7.684961      3.796352
  H      -2.181385     -7.846805      2.958844
  H      -6.663888     -6.376803      2.051609
  H      -5.793396     -7.064022      3.429063
  H      -4.613254     -5.746490      0.929046
  H      -4.478860     -7.469169      1.376442
  H      -1.697215     -3.574392      0.932537
  H      -3.401210     -3.975589      0.660392
  H      -1.333725     -5.506636      2.320984
  H      -2.073303     -6.048107      0.791470
  C      -5.325900      0.381371      0.685320
  C      -3.961581     -0.180602      1.057578
  N      -4.082339     -1.227647      2.066960
  C      -2.797969     -1.837156      2.457389
  C      -2.248044     -1.117705      3.692511
  C      -0.786404     -1.356839      3.991660
  F      -0.563691     -2.642960      4.552991
  C      -8.201357     -0.776666      3.446805
  C      -8.356864     -2.283564      3.602986
  N      -7.060323     -2.941005      3.476843
  C      -7.097614     -4.396314      3.500198
  C      -7.804417     -5.042540      4.724421
  C      -7.219090     -4.653329      6.063008
  F      -7.886526     -5.365142      7.093129
  C       0.728271     -4.819927      7.990604
  C      -0.238718     -5.227284      6.881726
  N      -1.499827     -4.481430      6.971988
  C      -2.769122     -5.122844      6.670945
  C      -3.002987     -6.336373      7.585758
  C      -4.376774     -6.946634      7.406314
  F      -4.499015     -8.078655      8.244258
  H      -5.232350      1.158729     -0.086176
  H      -5.818443      0.817256      1.565177
  H      -5.980356     -0.411073      0.291143
  H      -3.334172      0.626977      1.471626
  H      -3.437131     -0.538134      0.142244
  H      -4.717549     -1.962342      1.747666
  H      -2.059911     -1.679631      1.636670
  H      -2.873308     -1.362107      4.564696
  H      -2.363978     -0.034401      3.515455
  H      -0.166573     -1.304367      3.081138
  H      -0.409159     -0.627683      4.724328
  H      -7.771956     -0.530274      2.466174
  H      -7.528628     -0.374582      4.219163
  H      -9.172329     -0.270419      3.546903
  H      -9.017237     -2.677693      2.810841
  H      -8.867504     -2.495674      4.566684
  H      -6.406595     -2.599201      4.190984
  H      -7.699695     -4.696651      2.618976
  H      -8.871314     -4.768303      4.703759
  H      -7.756584     -6.138327      4.618407
  H      -6.152818     -4.904103      6.134318
  H      -7.339996     -3.581811      6.282852
  H       0.969107     -3.748576      7.933349
  H       1.670996     -5.383461      7.915188
  H       0.280894     -5.011698      8.976287
  H       0.248261     -5.086141      5.897874
  H      -0.445642     -6.302863      6.970253
  H      -1.433068     -3.617634      6.428277
  H      -3.542563     -4.374206      6.914063
  H      -2.253576     -7.127340      7.433459
  H      -2.886594     -5.985921      8.621637
  H      -5.179880     -6.247344      7.686870
  H      -4.542590     -7.287176      6.372364
  N      -4.528490     -3.013253      5.079299
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.806205788588
  N      -2.929280     -3.280697      2.634680
  C      -2.586070     -4.025109      1.418563
  C      -2.258031     -5.478154      1.729972
  N      -3.322754     -6.084778      2.535698
  C      -4.533599     -6.432794      1.786096
  C      -5.757438     -6.253826      2.678320
  N      -5.744327     -4.932527      3.308705
  Mo     -4.020730     -4.210650      4.030105
  N      -3.015783     -5.434122      5.235560
  C      -2.183194     -6.497455      4.665872
  C      -2.862914     -7.128315      3.457739
  H      -1.998915     -7.291704      5.408758
  H      -1.188198     -6.106341      4.383668
  H      -3.748260     -7.683108      3.801490
  H      -2.185265     -7.849344      2.959703
  H      -6.666215     -6.366467      2.062085
  H      -5.795288     -7.061668      3.434551
  H      -4.614874     -5.739521      0.937264
  H      -4.483211     -7.462736      1.382216
  H      -1.699388     -3.570987      0.939864
  H      -3.404009     -3.971914      0.670927
  H      -1.332911     -5.507349      2.322944
  H      -2.077530     -6.042324      0.793991
  C      -5.313454      0.366963      0.649745
  C      -3.953666     -0.195550      1.037918
  N      -4.083583     -1.233494      2.055753
  C      -2.801072     -1.835352      2.462712
  C      -2.266046     -1.107599      3.698743
  C      -0.809393     -1.349434      4.019226
  F      -0.602535     -2.625164      4.609352
  C      -8.179006     -0.762705      3.449744
  C      -8.343522     -2.268285      3.608407
  N      -7.050464     -2.932877      3.487593
  C      -7.093548     -4.387620      3.514175
  C      -7.804000     -5.029610      4.738239
  C      -7.224010     -4.632385      6.077251
  F      -7.891195     -5.342164      7.108812
  C       0.748506     -4.760682      7.943764
  C      -0.253771     -5.225650      6.891708
  N      -1.524504     -4.500227      7.017029
  C      -2.783015     -5.151125      6.684794
  C      -3.013460     -6.382489      7.576625
  C      -4.373388     -7.012124      7.362182
  F      -4.492990     -8.157628      8.182306
  H      -5.212074      1.136201     -0.128656
  H      -5.811472      0.812311      1.521509
  H      -5.967048     -0.427659      0.258267
  H      -3.326844      0.613251      1.450241
  H      -3.423151     -0.562098      0.129816
  H      -4.713445     -1.972315      1.735578
  H      -2.055967     -1.679393      1.648173
  H      -2.903076     -1.343733      4.564568
  H      -2.377365     -0.025324      3.511719
  H      -0.179231     -1.320588      3.114930
  H      -0.435638     -0.606967      4.740078
  H      -7.741707     -0.521641      2.471215
  H      -7.509224     -0.362244      4.225277
  H      -9.147761     -0.250812      3.541789
  H      -9.003412     -2.659726      2.814646
  H      -8.858656     -2.475861      4.570725
  H      -6.395295     -2.590559      4.200109
  H      -7.695284     -4.686858      2.632469
  H      -8.871378     -4.756609      4.712810
  H      -7.754862     -6.125903      4.637255
  H      -6.156871     -4.877630      6.152416
  H      -7.349474     -3.560400      6.292529
  H       0.962827     -3.687015      7.842574
  H       1.699531     -5.306012      7.843782
  H       0.348381     -4.929685      8.953360
  H       0.192864     -5.114302      5.884670
  H      -0.440443     -6.299891      7.030624
  H      -1.468343     -3.619170      6.498810
  H      -3.567497     -4.414635      6.931457
  H      -2.248663     -7.159496      7.428046
  H      -2.922107     -6.044780      8.619085
  H      -5.193460     -6.329635      7.636208
  H      -4.513454     -7.341416      6.320867
  N      -4.521980     -3.017899      5.098651
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.806477938097
  N      -2.933662     -3.275034      2.637521
  C      -2.585226     -4.019037      1.420913
  C      -2.254561     -5.472375      1.729287
  N      -3.319095     -6.077886      2.535695
  C      -4.531742     -6.420416      1.786151
  C      -5.758698     -6.247130      2.675817
  N      -5.744175     -4.934316      3.321886
  Mo     -4.016116     -4.219042      4.038403
  N      -3.004724     -5.440365      5.238516
  C      -2.178502     -6.505682      4.662731
  C      -2.865632     -7.127296      3.454455
  H      -1.993039     -7.302835      5.400936
  H      -1.183513     -6.117523      4.378072
  H      -3.756003     -7.672622      3.799821
  H      -2.197176     -7.854680      2.953332
  H      -6.664898     -6.347468      2.053208
  H      -5.804253     -7.065858      3.420617
  H      -4.613014     -5.725187      0.939098
  H      -4.482672     -7.449241      1.378019
  H      -1.700222     -3.560725      0.944796
  H      -3.401234     -3.966023      0.671883
  H      -1.327763     -5.505791      2.319272
  H      -2.076651     -6.034526      0.790921
  C      -5.294630      0.339336      0.579734
  C      -3.938731     -0.203409      1.008369
  N      -4.083189     -1.238427      2.027880
  C      -2.805055     -1.831088      2.464389
  C      -2.301353     -1.102015      3.711942
  C      -0.850677     -1.340248      4.062084
  F      -0.652521     -2.617009      4.655162
  C      -8.154477     -0.753045      3.472051
  C      -8.327525     -2.257747      3.636157
  N      -7.039935     -2.929443      3.508363
  C      -7.088737     -4.384455      3.538927
  C      -7.789605     -5.021506      4.769984
  C      -7.212609     -4.604099      6.104204
  F      -7.862198     -5.318500      7.142939
  C       0.758579     -4.713131      7.906843
  C      -0.268525     -5.229860      6.905200
  N      -1.544728     -4.519777      7.057228
  C      -2.793751     -5.175596      6.693439
  C      -3.030721     -6.420797      7.563786
  C      -4.382898     -7.056035      7.316162
  F      -4.510555     -8.215040      8.117009
  H      -5.181705      1.108631     -0.196884
  H      -5.826020      0.777529      1.435795
  H      -5.924366     -0.465411      0.168895
  H      -3.331442      0.613779      1.433571
  H      -3.380328     -0.568891      0.116858
  H      -4.699213     -1.984124      1.695489
  H      -2.042482     -1.673896      1.666045
  H      -2.954541     -1.343570      4.563888
  H      -2.413158     -0.020050      3.525787
  H      -0.201921     -1.311184      3.171202
  H      -0.494311     -0.597023      4.790751
  H      -7.715547     -0.519070      2.492005
  H      -7.481908     -0.352085      4.245258
  H      -9.120231     -0.235353      3.560681
  H      -8.994820     -2.646694      2.847059
  H      -8.838313     -2.461102      4.602209
  H      -6.376867     -2.587824      4.213659
  H      -7.699164     -4.683470      2.662936
  H      -8.859760     -4.760513      4.743812
  H      -7.727608     -6.117858      4.679546
  H      -6.139971     -4.825151      6.176670
  H      -7.359723     -3.533329      6.310658
  H       0.941789     -3.637626      7.768344
  H       1.717542     -5.239303      7.782334
  H       0.403527     -4.863543      8.935922
  H       0.145440     -5.140863      5.882509
  H      -0.435862     -6.302222      7.083863
  H      -1.494355     -3.628469      6.557527
  H      -3.581857     -4.448605      6.936402
  H      -2.256757     -7.189362      7.418009
  H      -2.961528     -6.097081      8.612089
  H      -5.211571     -6.383119      7.585729
  H      -4.503650     -7.369839      6.268382
  N      -4.510787     -3.025949      5.110239
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.806749498090
  N      -2.918937     -3.278807      2.643711
  C      -2.578797     -4.023904      1.426202
  C      -2.253294     -5.479217      1.733633
  N      -3.318695     -6.082338      2.540912
  C      -4.532410     -6.422126      1.791683
  C      -5.756288     -6.240466      2.682363
  N      -5.736586     -4.924980      3.322349
  Mo     -4.008104     -4.214846      4.042988
  N      -3.009562     -5.445397      5.245109
  C      -2.181172     -6.509612      4.668613
  C      -2.866918     -7.132128      3.459631
  H      -1.994560     -7.306622      5.406543
  H      -1.186651     -6.119824      4.384520
  H      -3.757735     -7.677257      3.804058
  H      -2.198011     -7.859593      2.959161
  H      -6.663662     -6.341195      2.061394
  H      -5.803134     -7.054758      3.431750
  H      -4.611257     -5.727691      0.943639
  H      -4.488570     -7.451792      1.385528
  H      -1.693294     -3.569224      0.947192
  H      -3.397257     -3.967420      0.679879
  H      -1.326388     -5.515553      2.323435
  H      -2.077342     -6.041589      0.795300
  C      -5.293997      0.329497      0.589596
  C      -3.935101     -0.216921      1.003199
  N      -4.071895     -1.243322      2.032385
  C      -2.791701     -1.834387      2.466464
  C      -2.286124     -1.095190      3.707510
  C      -0.837071     -1.334481      4.063310
  F      -0.647040     -2.596726      4.687022
  C      -8.144801     -0.741666      3.490146
  C      -8.319785     -2.247591      3.638909
  N      -7.031532     -2.918683      3.513884
  C      -7.081064     -4.373321      3.536892
  C      -7.787577     -5.016096      4.762289
  C      -7.212436     -4.614098      6.101789
  F      -7.872260     -5.332923      7.131128
  C       0.762660     -4.645045      7.853082
  C      -0.290972     -5.221613      6.913001
  N      -1.575319     -4.533681      7.090420
  C      -2.815293     -5.193892      6.704445
  C      -3.052966     -6.449105      7.561148
  C      -4.394190     -7.097330      7.289122
  F      -4.523203     -8.259469      8.084942
  H      -5.187704      1.090569     -0.196176
  H      -5.809514      0.779887      1.449045
  H      -5.934807     -0.475087      0.196415
  H      -3.318497      0.600432      1.414436
  H      -3.390317     -0.591591      0.107005
  H      -4.691919     -1.990765      1.712348
  H      -2.031502     -1.679128      1.665523
  H      -2.941197     -1.324597      4.561486
  H      -2.394194     -0.015262      3.508980
  H      -0.187826     -1.329825      3.171954
  H      -0.476331     -0.576288      4.774267
  H      -7.699028     -0.497932      2.515835
  H      -7.477552     -0.348953      4.272143
  H      -9.110802     -0.224295      3.577974
  H      -8.982354     -2.629047      2.842097
  H      -8.837014     -2.458809      4.599759
  H      -6.371628     -2.581051      4.224143
  H      -7.689161     -4.667984      2.657534
  H      -8.856164     -4.748794      4.735349
  H      -7.732040     -6.112069      4.663015
  H      -6.142139     -4.845721      6.177468
  H      -7.351542     -3.543965      6.316966
  H       0.917146     -3.572660      7.665900
  H       1.728296     -5.153920      7.711721
  H       0.450007     -4.761927      8.900176
  H       0.083153     -5.167783      5.871715
  H      -0.430538     -6.287744      7.142221
  H      -1.537190     -3.626969      6.618026
  H      -3.609887     -4.473905      6.949411
  H      -2.268980     -7.208270      7.421534
  H      -3.002940     -6.132541      8.612827
  H      -5.233959     -6.433465      7.546399
  H      -4.494149     -7.410845      6.238814
  N      -4.505312     -3.022899      5.113852
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.806979123713
  N      -2.905803     -3.289303      2.635635
  C      -2.567467     -4.036009      1.420053
  C      -2.251492     -5.494714      1.729838
  N      -3.321960     -6.091397      2.536228
  C      -4.534573     -6.429200      1.782546
  C      -5.757903     -6.237869      2.669472
  N      -5.734261     -4.921754      3.307254
  Mo     -4.004844     -4.217937      4.029490
  N      -3.018766     -5.447482      5.240053
  C      -2.193862     -6.518287      4.667238
  C      -2.877460     -7.142207      3.456964
  H      -2.012501     -7.314640      5.406545
  H      -1.197290     -6.133493      4.384729
  H      -3.771128     -7.683804      3.798530
  H      -2.209753     -7.872352      2.959062
  H      -6.662626     -6.335770      2.042836
  H      -5.813789     -7.049865      3.421338
  H      -4.608880     -5.735449      0.933124
  H      -4.494761     -7.459472      1.378372
  H      -1.677975     -3.586609      0.943652
  H      -3.383282     -3.974573      0.671119
  H      -1.327666     -5.533258      2.324792
  H      -2.074097     -6.061162      0.794898
  C      -5.286038      0.334623      0.624017
  C      -3.920891     -0.208673      1.019776
  N      -4.048429     -1.241192      2.043586
  C      -2.768771     -1.844727      2.466492
  C      -2.255335     -1.113405      3.710385
  C      -0.805187     -1.355705      4.061269
  F      -0.611693     -2.621254      4.675338
  C      -8.153737     -0.745588      3.524000
  C      -8.323669     -2.254428      3.649094
  N      -7.032467     -2.918727      3.515703
  C      -7.078469     -4.373717      3.525170
  C      -7.781460     -5.027987      4.747682
  C      -7.204069     -4.644961      6.091040
  F      -7.866410     -5.376548      7.109532
  C       0.754397     -4.575030      7.812898
  C      -0.308447     -5.201564      6.914506
  N      -1.596128     -4.523115      7.080959
  C      -2.833104     -5.188008      6.699072
  C      -3.074239     -6.437024      7.563807
  C      -4.419022     -7.081623      7.301263
  F      -4.552377     -8.234531      8.109223
  H      -5.189681      1.103854     -0.155599
  H      -5.795577      0.775583      1.492084
  H      -5.927138     -0.468551      0.228896
  H      -3.303538      0.609017      1.429644
  H      -3.384000     -0.576836      0.115923
  H      -4.676370     -1.984131      1.728682
  H      -2.009835     -1.688009      1.664648
  H      -2.907138     -1.344898      4.566476
  H      -2.361498     -0.032861      3.516705
  H      -0.156719     -1.341749      3.168969
  H      -0.444080     -0.604178      4.779514
  H      -7.707202     -0.483688      2.555027
  H      -7.489202     -0.362917      4.313668
  H      -9.122034     -0.233767      3.619269
  H      -8.984846     -2.626519      2.846379
  H      -8.841023     -2.481355      4.606201
  H      -6.374369     -2.588739      4.231474
  H      -7.689718     -4.662993      2.645801
  H      -8.849621     -4.760000      4.724962
  H      -7.726144     -6.122750      4.636527
  H      -6.134637     -4.883373      6.163887
  H      -7.340738     -3.577416      6.319501
  H       0.888475     -3.509234      7.576756
  H       1.726023     -5.073087      7.676898
  H       0.461727     -4.652543      8.869649
  H       0.045923     -5.181107      5.865032
  H      -0.429790     -6.259945      7.184705
  H      -1.564554     -3.616261      6.610271
  H      -3.626803     -4.466330      6.940119
  H      -2.291915     -7.197638      7.424501
  H      -3.021260     -6.115892      8.614184
  H      -5.254029     -6.410998      7.554396
  H      -4.524768     -7.405880      6.254644
  N      -4.504119     -3.020607      5.092071
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807160246668
  N      -2.907560     -3.292415      2.642103
  C      -2.570654     -4.037430      1.424569
  C      -2.256292     -5.496484      1.730887
  N      -3.326712     -6.093365      2.537110
  C      -4.540680     -6.428121      1.784677
  C      -5.764238     -6.237424      2.672884
  N      -5.737621     -4.922634      3.313918
  Mo     -4.006199     -4.223416      4.035762
  N      -3.020919     -5.457516      5.242070
  C      -2.195841     -6.525660      4.665725
  C      -2.882065     -7.146531      3.455636
  H      -2.010625     -7.322834      5.403282
  H      -1.200936     -6.138865      4.380756
  H      -3.775989     -7.687629      3.797726
  H      -2.215818     -7.876577      2.955671
  H      -6.669589     -6.332100      2.046969
  H      -5.821074     -7.051428      3.422524
  H      -4.614752     -5.733398      0.936117
  H      -4.501909     -7.457935      1.379040
  H      -1.680855     -3.588367      0.948324
  H      -3.386818     -3.973796      0.676288
  H      -1.331495     -5.537757      2.323976
  H      -2.081245     -6.060854      0.794082
  C      -5.267142      0.331078      0.607374
  C      -3.906814     -0.214665      1.016805
  N      -4.045046     -1.244372      2.042019
  C      -2.769269     -1.848485      2.474539
  C      -2.263663     -1.120867      3.723269
  C      -0.818131     -1.371833      4.087367
  F      -0.639197     -2.637994      4.705231
  C      -8.134103     -0.734861      3.525662
  C      -8.313163     -2.242391      3.654422
  N      -7.026390     -2.914860      3.520764
  C      -7.079775     -4.369583      3.533237
  C      -7.783442     -5.018265      4.758158
  C      -7.203661     -4.630277      6.099436
  F      -7.864105     -5.357276      7.122454
  C       0.743746     -4.502026      7.770738
  C      -0.321904     -5.183464      6.919297
  N      -1.618819     -4.527954      7.099044
  C      -2.844072     -5.207626      6.703223
  C      -3.070843     -6.467860      7.554891
  C      -4.402408     -7.132281      7.274924
  F      -4.524299     -8.293637      8.072752
  H      -5.162497      1.098273     -0.173033
  H      -5.783458      0.774660      1.469931
  H      -5.906375     -0.471792      0.208289
  H      -3.290945      0.602359      1.430111
  H      -3.363069     -0.586123      0.118566
  H      -4.671796     -1.986869      1.723149
  H      -2.004738     -1.691947      1.678130
  H      -2.924296     -1.350536      4.572985
  H      -2.363180     -0.039413      3.529773
  H      -0.162045     -1.364422      3.200896
  H      -0.458237     -0.620892      4.806861
  H      -7.685918     -0.478554      2.555760
  H      -7.467179     -0.354108      4.314197
  H      -9.099262     -0.216790      3.619170
  H      -8.977399     -2.611894      2.853205
  H      -8.830866     -2.464227      4.612523
  H      -6.364795     -2.586310      4.233839
  H      -7.693163     -4.657501      2.655313
  H      -8.851258     -4.748427      4.735665
  H      -7.730180     -6.113529      4.651131
  H      -6.134141     -4.867862      6.171042
  H      -7.339578     -3.561870      6.324296
  H       0.846118     -3.441851      7.495760
  H       1.723400     -4.981628      7.627235
  H       0.477644     -4.550819      8.836036
  H       0.009614     -5.190428      5.862262
  H      -0.414602     -6.234693      7.229411
  H      -1.600121     -3.613871      6.639917
  H      -3.649414     -4.499163      6.946103
  H      -2.274220     -7.213898      7.415902
  H      -3.032238     -6.154677      8.608131
  H      -5.250738     -6.477203      7.525349
  H      -4.493615     -7.449941      6.225051
  N      -4.502946     -3.027606      5.101783
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807298938107
  N      -2.906802     -3.297470      2.647177
  C      -2.568147     -4.040311      1.428857
  C      -2.256524     -5.500236      1.733783
  N      -3.329235     -6.096675      2.537479
  C      -4.541465     -6.430563      1.781870
  C      -5.767837     -6.240619      2.666848
  N      -5.742070     -4.926798      3.310324
  Mo     -4.011067     -4.230417      4.035301
  N      -3.029941     -5.464753      5.243259
  C      -2.203275     -6.531901      4.668071
  C      -2.886915     -7.151526      3.455858
  H      -2.017406     -7.328921      5.405501
  H      -1.208562     -6.143812      4.383901
  H      -3.781673     -7.693218      3.794759
  H      -2.219357     -7.880586      2.956299
  H      -6.671043     -6.333267      2.037508
  H      -5.828447     -7.056120      3.414689
  H      -4.613396     -5.735101      0.933727
  H      -4.501088     -7.459975      1.375347
  H      -1.676127     -3.592269      0.955916
  H      -3.381997     -3.973787      0.678361
  H      -1.332935     -5.542729      2.328614
  H      -2.080691     -6.064252      0.796881
  C      -5.254166      0.343235      0.634390
  C      -3.894593     -0.206586      1.041042
  N      -4.034606     -1.239679      2.062481
  C      -2.760956     -1.853708      2.486502
  C      -2.244546     -1.137818      3.737801
  C      -0.796861     -1.396281      4.088578
  F      -0.615655     -2.672731      4.684348
  C      -8.139819     -0.738825      3.517914
  C      -8.318276     -2.246394      3.647730
  N      -7.031329     -2.918669      3.514125
  C      -7.084410     -4.373758      3.528019
  C      -7.788440     -5.021539      4.753298
  C      -7.208507     -4.633064      6.094448
  F      -7.868032     -5.360544      7.117829
  C       0.737237     -4.444456      7.717841
  C      -0.335491     -5.173577      6.917128
  N      -1.633338     -4.521027      7.093083
  C      -2.854677     -5.209463      6.703757
  C      -3.072249     -6.468081      7.559424
  C      -4.401869     -7.138723      7.285202
  F      -4.517902     -8.297437      8.087660
  H      -5.148923      1.115052     -0.141287
  H      -5.770240      0.782030      1.499699
  H      -5.894032     -0.456765      0.230488
  H      -3.277004      0.608091      1.456469
  H      -3.352349     -0.576186      0.141117
  H      -4.667518     -1.976888      1.743343
  H      -1.998840     -1.697037      1.687727
  H      -2.899592     -1.373791      4.590065
  H      -2.342385     -0.054369      3.554791
  H      -0.146538     -1.375423      3.198120
  H      -0.430750     -0.658284      4.818196
  H      -7.691759     -0.483275      2.547622
  H      -7.472970     -0.357140      4.306084
  H      -9.105212     -0.221092      3.610728
  H      -8.982543     -2.616561      2.846839
  H      -8.835699     -2.467889      4.606111
  H      -6.369956     -2.589653      4.227200
  H      -7.697676     -4.662438      2.650454
  H      -8.856309     -4.752195      4.730509
  H      -7.734506     -6.116860      4.647070
  H      -6.138805     -4.869759      6.165506
  H      -7.345414     -3.564865      6.319577
  H       0.824135     -3.397643      7.390012
  H       1.718762     -4.921734      7.580172
  H       0.489807     -4.445047      8.788724
  H      -0.022023     -5.222304      5.855681
  H      -0.413778     -6.211713      7.274099
  H      -1.618254     -3.611891      6.624539
  H      -3.663868     -4.505242      6.944171
  H      -2.271525     -7.209638      7.419718
  H      -3.032462     -6.151918      8.611729
  H      -5.251755     -6.485418      7.535144
  H      -4.495392     -7.460362      6.236820
  N      -4.508017     -3.032948      5.100269
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807399928688
  N      -2.907100     -3.305282      2.647455
  C      -2.568788     -4.046024      1.427740
  C      -2.260872     -5.507094      1.730803
  N      -3.336495     -6.101859      2.532417
  C      -4.548451     -6.432449      1.774578
  C      -5.776174     -6.241904      2.657908
  N      -5.749054     -4.928682      3.303177
  Mo     -4.016632     -4.238433      4.029760
  N      -3.039344     -5.474991      5.237845
  C      -2.213536     -6.542521      4.663206
  C      -2.896963     -7.159446      3.449588
  H      -2.028653     -7.340099      5.400542
  H      -1.218297     -6.155526      4.378883
  H      -3.792841     -7.701257      3.785742
  H      -2.229015     -7.887690      2.949450
  H      -6.678329     -6.332162      2.027044
  H      -5.839630     -7.058103      3.404488
  H      -4.618024     -5.735107      0.927806
  H      -4.508619     -7.461065      1.366211
  H      -1.675114     -3.599830      0.956292
  H      -3.381730     -3.976239      0.676666
  H      -1.338446     -5.551276      2.327309
  H      -2.085066     -6.071008      0.793841
  C      -5.242562      0.350370      0.656592
  C      -3.883341     -0.201160      1.062959
  N      -4.024710     -1.237693      2.080130
  C      -2.753465     -1.861696      2.495019
  C      -2.225381     -1.158916      3.749317
  C      -0.775282     -1.424433      4.084077
  F      -0.589535     -2.714934      4.647280
  C      -8.136195     -0.736063      3.519709
  C      -8.318521     -2.243048      3.649391
  N      -7.033929     -2.918835      3.510317
  C      -7.090243     -4.374322      3.522847
  C      -7.793789     -5.022301      4.748239
  C      -7.207609     -4.641410      6.088731
  F      -7.868637     -5.368029      7.112321
  C       0.716550     -4.370854      7.695577
  C      -0.345361     -5.150820      6.929665
  N      -1.651350     -4.509481      7.082861
  C      -2.863840     -5.214452      6.698687
  C      -3.064538     -6.473280      7.557290
  C      -4.391416     -7.152862      7.293190
  F      -4.495020     -8.310569      8.098867
  H      -5.136375      1.127161     -0.113834
  H      -5.760450      0.783530      1.523501
  H      -5.881210     -0.447592      0.246646
  H      -3.266368      0.612348      1.481585
  H      -3.340115     -0.567530      0.162467
  H      -4.663885     -1.969494      1.761142
  H      -1.994506     -1.703950      1.693510
  H      -2.874190     -1.402562      4.604028
  H      -2.321944     -0.073325      3.578615
  H      -0.131438     -1.381693      3.189810
  H      -0.403533     -0.705134      4.829238
  H      -7.692247     -0.480862      2.547492
  H      -7.464439     -0.357192      4.304852
  H      -9.099438     -0.215506      3.617846
  H      -8.986795     -2.611119      2.850977
  H      -8.832580     -2.463430      4.609754
  H      -6.369751     -2.592807      4.222546
  H      -7.705489     -4.661253      2.646029
  H      -8.860334     -4.747641      4.729800
  H      -7.745604     -6.117579      4.638273
  H      -6.139305     -4.884901      6.156148
  H      -7.337371     -3.573048      6.317880
  H       0.788720     -3.340601      7.315243
  H       1.704624     -4.840765      7.582001
  H       0.467958     -4.322546      8.765097
  H      -0.030682     -5.237812      5.871065
  H      -0.407749     -6.174814      7.328472
  H      -1.641606     -3.606640      6.602418
  H      -3.682145     -4.520375      6.936936
  H      -2.258523     -7.207886      7.411496
  H      -3.019516     -6.156188      8.609021
  H      -5.243699     -6.503610      7.547168
  H      -4.489954     -7.477011      6.246012
  N      -4.512588     -3.040925      5.095385
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807454151399
  N      -2.903558     -3.311588      2.652707
  C      -2.561182     -4.051890      1.434010
  C      -2.259331     -5.514409      1.737122
  N      -3.340431     -6.107125      2.532941
  C      -4.548923     -6.435439      1.768912
  C      -5.780325     -6.243215      2.646474
  N      -5.753510     -4.930668      3.293430
  Mo     -4.023347     -4.242165      4.027129
  N      -3.051908     -5.479700      5.238571
  C      -2.226347     -6.549095      4.667334
  C      -2.907208     -7.165569      3.452143
  H      -2.043482     -7.345863      5.405772
  H      -1.229892     -6.164189      4.384056
  H      -3.805456     -7.705187      3.785020
  H      -2.238943     -7.895262      2.954518
  H      -6.680345     -6.330866      2.011796
  H      -5.848398     -7.060314      3.391962
  H      -4.613165     -5.738076      0.921589
  H      -4.508377     -7.464190      1.360977
  H      -1.663396     -3.608273      0.967853
  H      -3.369960     -3.978612      0.678703
  H      -1.339842     -5.561720      2.337818
  H      -2.081128     -6.077875      0.800493
  C      -5.221312      0.362677      0.673709
  C      -3.864628     -0.193839      1.081399
  N      -4.011660     -1.236204      2.091878
  C      -2.743909     -1.867622      2.505433
  C      -2.213674     -1.173399      3.763935
  C      -0.765022     -1.446899      4.098124
  F      -0.584181     -2.744499      4.646391
  C      -8.138160     -0.738173      3.539041
  C      -8.322373     -2.246306      3.653052
  N      -7.037685     -2.921812      3.512361
  C      -7.095446     -4.377074      3.511334
  C      -7.806592     -5.035570      4.726695
  C      -7.222307     -4.674629      6.073444
  F      -7.892197     -5.407985      7.086515
  C       0.719192     -4.315347      7.627650
  C      -0.351076     -5.138105      6.919736
  N      -1.657987     -4.496240      7.067973
  C      -2.870391     -5.208490      6.697371
  C      -3.064159     -6.460685      7.566689
  C      -4.395543     -7.137936      7.319856
  F      -4.496412     -8.288519      8.135659
  H      -5.111181      1.145167     -0.090434
  H      -5.742085      0.789806      1.542080
  H      -5.859248     -0.431517      0.255694
  H      -3.247612      0.616394      1.506477
  H      -3.318954     -0.556192      0.180507
  H      -4.653611     -1.963231      1.767545
  H      -1.983568     -1.709980      1.705136
  H      -2.864685     -1.419216      4.616619
  H      -2.305280     -0.086349      3.599580
  H      -0.119096     -1.394445      3.205711
  H      -0.392606     -0.738217      4.853210
  H      -7.690115     -0.474011      2.571065
  H      -7.469165     -0.367522      4.330602
  H      -9.101511     -0.217754      3.638083
  H      -8.987930     -2.605835      2.848387
  H      -8.840223     -2.475780      4.609272
  H      -6.376947     -2.603488      4.231020
  H      -7.706265     -4.655152      2.628533
  H      -8.871519     -4.755030      4.708300
  H      -7.764070     -6.129643      4.603851
  H      -6.156067     -4.927320      6.141369
  H      -7.344502     -3.608178      6.314976
  H       0.778624     -3.305622      7.193875
  H       1.707897     -4.785519      7.521078
  H       0.488180     -4.214563      8.697540
  H      -0.052881     -5.273647      5.861256
  H      -0.400742     -6.141568      7.368053
  H      -1.649392     -3.602936      6.569107
  H      -3.690263     -4.515287      6.934486
  H      -2.261215     -7.197891      7.418981
  H      -3.008525     -6.135847      8.615784
  H      -5.243113     -6.483506      7.575349
  H      -4.504757     -7.470017      6.276154
  N      -4.521475     -3.043746      5.091622
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807488507990
  N      -2.903170     -3.317826      2.656071
  C      -2.559931     -4.056708      1.436656
  C      -2.260976     -5.520247      1.738658
  N      -3.344783     -6.111364      2.532395
  C      -4.552288     -6.437370      1.765369
  C      -5.785870     -6.244486      2.639461
  N      -5.759244     -4.932762      3.287784
  Mo     -4.028785     -4.248943      4.025054
  N      -3.061057     -5.488138      5.238208
  C      -2.235740     -6.558459      4.668728
  C      -2.915324     -7.171950      3.451188
  H      -2.056701     -7.356577      5.406603
  H      -1.237368     -6.176008      4.388044
  H      -3.815498     -7.710154      3.781307
  H      -2.247382     -7.902121      2.953828
  H      -6.683924     -6.329595      2.001873
  H      -5.857644     -7.062384      3.383514
  H      -4.613779     -5.739211      0.918567
  H      -4.512237     -7.465772      1.356354
  H      -1.660763     -3.614051      0.972658
  H      -3.367338     -3.980782      0.680308
  H      -1.342752     -5.569489      2.341095
  H      -2.082280     -6.083445      0.801906
  C      -5.214360      0.370483      0.705550
  C      -3.856614     -0.186783      1.108984
  N      -4.001158     -1.233005      2.115539
  C      -2.734091     -1.874218      2.515098
  C      -2.187790     -1.191429      3.773288
  C      -0.733712     -1.464918      4.081606
  F      -0.537509     -2.776555      4.589350
  C      -8.140302     -0.738066      3.529673
  C      -8.325678     -2.245558      3.649215
  N      -7.042161     -2.922481      3.504482
  C      -7.100462     -4.378009      3.505705
  C      -7.810289     -5.034566      4.722472
  C      -7.219674     -4.678185      6.067611
  F      -7.890246     -5.408938      7.082175
  C       0.698432     -4.248918      7.590584
  C      -0.366348     -5.121727      6.936168
  N      -1.679144     -4.488512      7.067578
  C      -2.882693     -5.214731      6.698098
  C      -3.061035     -6.469585      7.565915
  C      -4.389289     -7.154267      7.323784
  F      -4.481465     -8.304992      8.140369
  H      -5.105529      1.157878     -0.053587
  H      -5.735023      0.791646      1.576851
  H      -5.851676     -0.421892      0.282888
  H      -3.239050      0.622332      1.535569
  H      -3.312479     -0.545792      0.205850
  H      -4.650153     -1.954749      1.793542
  H      -1.979715     -1.717099      1.709015
  H      -2.826367     -1.447496      4.632275
  H      -2.282982     -0.102896      3.622256
  H      -0.099839     -1.382299      3.182867
  H      -0.355507     -0.776718      4.852606
  H      -7.697665     -0.477120      2.558420
  H      -7.466238     -0.366012      4.316176
  H      -9.102290     -0.216169      3.632945
  H      -8.995487     -2.606907      2.848891
  H      -8.838764     -2.471557      4.608736
  H      -6.378791     -2.603814      4.220966
  H      -7.712087     -4.657608      2.623618
  H      -8.873944     -4.748979      4.708128
  H      -7.773264     -6.128672      4.597771
  H      -6.154623     -4.936957      6.132107
  H      -7.335069     -3.611309      6.310870
  H       0.741555     -3.265072      7.099346
  H       1.691963     -4.712334      7.503132
  H       0.473495     -4.091300      8.654811
  H      -0.073225     -5.304657      5.883237
  H      -0.398801     -6.102889      7.433448
  H      -1.673415     -3.602364      6.556431
  H      -3.711549     -4.532531      6.933598
  H      -2.253346     -7.200109      7.411243
  H      -3.001941     -6.147039      8.615544
  H      -5.239527     -6.503780      7.581183
  H      -4.499425     -7.487357      6.280409
  N      -4.526703     -3.051164      5.090428
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807497460614
  N      -2.907844     -3.320109      2.652936
  C      -2.562975     -4.059424      1.434301
  C      -2.264139     -5.522626      1.737518
  N      -3.348108     -6.113604      2.531081
  C      -4.555065     -6.440394      1.763624
  C      -5.789080     -6.247799      2.637190
  N      -5.763263     -4.936211      3.285701
  Mo     -4.033218     -4.250278      4.022524
  N      -3.062872     -5.487258      5.236614
  C      -2.238564     -6.558941      4.668047
  C      -2.918711     -7.173183      3.451011
  H      -2.061151     -7.357221      5.406287
  H      -1.239602     -6.178171      4.387536
  H      -3.819018     -7.710528      3.782277
  H      -2.251379     -7.904366      2.954332
  H      -6.686827     -6.333109      1.999228
  H      -5.860928     -7.065766      3.381139
  H      -4.616346     -5.742639      0.916471
  H      -4.514616     -7.468902      1.354925
  H      -1.663184     -3.616838      0.971367
  H      -3.369480     -3.983938      0.676906
  H      -1.346266     -5.571447      2.340543
  H      -2.084699     -6.086158      0.801131
  C      -5.207043      0.385564      0.718377
  C      -3.851091     -0.178380      1.118456
  N      -3.998666     -1.229377      2.119602
  C      -2.733420     -1.876863      2.514704
  C      -2.182005     -1.200446      3.774075
  C      -0.728309     -1.480193      4.078312
  F      -0.534335     -2.797421      4.572057
  C      -8.146356     -0.742333      3.524931
  C      -8.331044     -2.249798      3.645665
  N      -7.047136     -2.926274      3.501636
  C      -7.104939     -4.381721      3.502548
  C      -7.815936     -5.038481      4.718601
  C      -7.226258     -4.682501      6.064392
  F      -7.898380     -5.412428      7.078313
  C       0.699393     -4.239695      7.592278
  C      -0.363302     -5.114621      6.937245
  N      -1.676321     -4.479623      7.058615
  C      -2.880118     -5.209141      6.695122
  C      -3.053353     -6.461242      7.567860
  C      -4.380942     -7.149348      7.331705
  F      -4.469183     -8.296639      8.153433
  H      -5.095558      1.176478     -0.036720
  H      -5.725932      0.804073      1.591909
  H      -5.847235     -0.402307      0.291709
  H      -3.230615      0.626384      1.548999
  H      -3.308535     -0.534468      0.213222
  H      -4.650225     -1.947279      1.794204
  H      -1.979929     -1.721070      1.707654
  H      -2.819892     -1.457287      4.633277
  H      -2.273299     -0.110869      3.627415
  H      -0.095173     -1.389442      3.179898
  H      -0.348152     -0.800651      4.856086
  H      -7.704199     -0.481941      2.553339
  H      -7.472125     -0.369471      4.310894
  H      -9.108565     -0.220794      3.628258
  H      -9.000703     -2.611974      2.845656
  H      -8.843969     -2.475258      4.605315
  H      -6.384356     -2.607422      4.218563
  H      -7.715304     -4.661376      2.619671
  H      -8.879493     -4.752360      4.703471
  H      -7.779389     -6.132564      4.593524
  H      -6.161616     -4.942571      6.129771
  H      -7.340476     -3.615462      6.307433
  H       0.747413     -3.258984      7.095414
  H       1.692444     -4.705751      7.513770
  H       0.468262     -4.075171      8.654144
  H      -0.065657     -5.304410      5.886948
  H      -0.398475     -6.092709      7.440546
  H      -1.669484     -3.598186      6.539180
  H      -3.709850     -4.527393      6.931037
  H      -2.244899     -7.190963      7.413127
  H      -2.991520     -6.135216      8.616284
  H      -5.231927     -6.499378      7.588046
  H      -4.492213     -7.487299      6.289968
  N      -4.531150     -3.052628      5.087816
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807505096195
  N      -2.909473     -3.320786      2.650843
  C      -2.562810     -4.060842      1.433199
  C      -2.263741     -5.523800      1.737517
  N      -3.347986     -6.114678      2.530692
  C      -4.554712     -6.441568      1.762763
  C      -5.789091     -6.248557      2.635691
  N      -5.763413     -4.937394      3.284816
  Mo     -4.033690     -4.250357      4.021620
  N      -3.061287     -5.486118      5.236373
  C      -2.238417     -6.559253      4.668065
  C      -2.919370     -7.173557      3.451416
  H      -2.063072     -7.358277      5.406077
  H      -1.238712     -6.180325      4.388217
  H      -3.820200     -7.709279      3.783919
  H      -2.253290     -7.906283      2.955345
  H      -6.686447     -6.333310      1.996992
  H      -5.861808     -7.066877      3.379248
  H      -4.615346     -5.744102      0.915297
  H      -4.514686     -7.470175      1.354298
  H      -1.662823     -3.617926      0.971005
  H      -3.368583     -3.986374      0.674895
  H      -1.346155     -5.572429      2.341047
  H      -2.083520     -6.087528      0.801381
  C      -5.208771      0.389330      0.723027
  C      -3.852546     -0.174977      1.121303
  N      -3.999823     -1.230118      2.118211
  C      -2.734273     -1.877729      2.512814
  C      -2.184244     -1.202269      3.773250
  C      -0.730567     -1.481141      4.078603
  F      -0.534834     -2.800675      4.564978
  C      -8.144711     -0.742701      3.524307
  C      -8.330261     -2.250146      3.644463
  N      -7.046546     -2.927227      3.501481
  C      -7.105021     -4.382504      3.501253
  C      -7.816544     -5.039654      4.716762
  C      -7.226535     -4.685687      6.062946
  F      -7.900139     -5.415320      7.075949
  C       0.703494     -4.238521      7.588725
  C      -0.361215     -5.117615      6.942450
  N      -1.673059     -4.479556      7.058827
  C      -2.878166     -5.207373      6.694440
  C      -3.053916     -6.458146      7.568851
  C      -4.382734     -7.144359      7.333234
  F      -4.473976     -8.289653      8.157334
  H      -5.097363      1.182883     -0.029361
  H      -5.728279      0.804660      1.597743
  H      -5.848306     -0.397374      0.293363
  H      -3.232856      0.628400      1.555492
  H      -3.309260     -0.527012      0.214906
  H      -4.649629     -1.947826      1.788933
  H      -1.980351     -1.721907      1.706280
  H      -2.822808     -1.460513      4.631503
  H      -2.276034     -0.112481      3.628018
  H      -0.096236     -1.383892      3.181701
  H      -0.353296     -0.805023      4.860836
  H      -7.701473     -0.482127      2.553212
  H      -7.471009     -0.370494      4.311061
  H      -9.106706     -0.220613      3.627092
  H      -8.999373     -2.611769      2.843783
  H      -8.844197     -2.475564      4.603587
  H      -6.384239     -2.609085      4.219061
  H      -7.714824     -4.661610      2.617869
  H      -8.879686     -4.751922      4.702011
  H      -7.781678     -6.133642      4.590479
  H      -6.162332     -4.947621      6.128599
  H      -7.338899     -3.618568      6.306526
  H       0.754553     -3.262968      7.082153
  H       1.695306     -4.708033      7.515359
  H       0.472260     -4.062688      8.648800
  H      -0.064959     -5.319396      5.894094
  H      -0.397513     -6.089911      7.456808
  H      -1.663263     -3.599070      6.537804
  H      -3.706529     -4.523768      6.929869
  H      -2.246963     -7.189769      7.415227
  H      -2.991599     -6.130923      8.616876
  H      -5.232674     -6.492294      7.587363
  H      -4.493310     -7.484544      6.292189
  N      -4.531337     -3.053289      5.087279
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807509514582
  N      -2.911816     -3.321433      2.650790
  C      -2.561684     -4.062142      1.434600
  C      -2.262694     -5.524833      1.740260
  N      -3.348191     -6.115642      2.531569
  C      -4.553629     -6.442764      1.761787
  C      -5.789692     -6.249714      2.632460
  N      -5.764935     -4.939180      3.282743
  Mo     -4.036344     -4.250906      4.021313
  N      -3.062115     -5.484953      5.237491
  C      -2.240466     -6.559437      4.670333
  C      -2.921407     -7.173710      3.453729
  H      -2.067710     -7.359028      5.408448
  H      -1.239777     -6.182255      4.391720
  H      -3.823137     -7.707534      3.786881
  H      -2.256272     -7.908245      2.959027
  H      -6.685808     -6.333656      1.991843
  H      -5.864340     -7.068793      3.375083
  H      -4.612657     -5.745690      0.913874
  H      -4.513048     -7.471533      1.353711
  H      -1.660814     -3.619024      0.974427
  H      -3.365608     -3.988616      0.674242
  H      -1.346072     -5.573218      2.345261
  H      -2.080685     -6.088746      0.804514
  C      -5.206596      0.396234      0.729564
  C      -3.851066     -0.169762      1.127570
  N      -3.999986     -1.230133      2.118777
  C      -2.734749     -1.878554      2.513082
  C      -2.184832     -1.203671      3.773899
  C      -0.730410     -1.480114      4.078119
  F      -0.530279     -2.802547      4.554603
  C      -8.149078     -0.745756      3.521294
  C      -8.333417     -2.253356      3.641800
  N      -7.049148     -2.929576      3.499866
  C      -7.106923     -4.384852      3.498828
  C      -7.818293     -5.042772      4.713926
  C      -7.228272     -4.689115      6.060172
  F      -7.901962     -5.418712      7.073090
  C       0.710157     -4.240696      7.578778
  C      -0.358869     -5.122668      6.943567
  N      -1.668114     -4.478635      7.055143
  C      -2.876041     -5.203956      6.694141
  C      -3.053211     -6.452614      7.571263
  C      -4.384322     -7.135810      7.339347
  F      -4.477429     -8.279145      8.165880
  H      -5.093779      1.193302     -0.018918
  H      -5.727943      0.807485      1.605178
  H      -5.845171     -0.388504      0.294955
  H      -3.232408      0.631431      1.567155
  H      -3.305872     -0.517011      0.220465
  H      -4.647631     -1.947064      1.783500
  H      -1.980565     -1.723562      1.706619
  H      -2.822794     -1.463957      4.631977
  H      -2.278011     -0.113749      3.630422
  H      -0.096065     -1.373757      3.182234
  H      -0.356204     -0.808280      4.865506
  H      -7.705430     -0.485139      2.550364
  H      -7.476173     -0.372737      4.308363
  H      -9.111531     -0.224356      3.623324
  H      -9.001624     -2.615787      2.840740
  H      -8.847931     -2.478925      4.600637
  H      -6.387661     -2.611194      4.217993
  H      -7.716095     -4.663935      2.615070
  H      -8.881398     -4.754958      4.699503
  H      -7.783486     -6.136680      4.587126
  H      -6.164019     -4.950903      6.125938
  H      -7.340542     -3.621928      6.303573
  H       0.766335     -3.271298      7.061023
  H       1.699466     -4.716251      7.510901
  H       0.479908     -4.051407      8.636763
  H      -0.065574     -5.338015      5.897146
  H      -0.397512     -6.088501      7.469915
  H      -1.654533     -3.601335      6.528938
  H      -3.701980     -4.517775      6.929671
  H      -2.248685     -7.186853      7.417266
  H      -2.987822     -6.123673      8.618555
  H      -5.232087     -6.480992      7.593436
  H      -4.497144     -7.477787      6.299148
  N      -4.534177     -3.054234      5.087139
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807511070338
  N      -2.912008     -3.322520      2.651591
  C      -2.560784     -4.063333      1.435875
  C      -2.262405     -5.526160      1.741770
  N      -3.348770     -6.116834      2.531933
  C      -4.553518     -6.443728      1.761107
  C      -5.790406     -6.250089      2.630448
  N      -5.765476     -4.939896      3.281341
  Mo     -4.037374     -4.251777      4.021284
  N      -3.062780     -5.485374      5.238045
  C      -2.241928     -6.560548      4.671180
  C      -2.923193     -7.174697      3.454759
  H      -2.069910     -7.360217      5.409365
  H      -1.240940     -6.184128      4.392597
  H      -3.825476     -7.707392      3.788226
  H      -2.258677     -7.910287      2.960725
  H      -6.685803     -6.333109      1.988684
  H      -5.866679     -7.069522      3.372529
  H      -4.611432     -5.746883      0.912922
  H      -4.512836     -7.472629      1.353367
  H      -1.659329     -3.620521      0.976582
  H      -3.363904     -3.989676      0.674672
  H      -1.346342     -5.574739      2.347578
  H      -2.079602     -6.090051      0.806157
  C      -5.205883      0.399550      0.735706
  C      -3.850479     -0.167636      1.132526
  N      -3.999761     -1.231181      2.120268
  C      -2.734398     -1.879639      2.514044
  C      -2.184116     -1.204442      3.774564
  C      -0.729036     -1.478678      4.077513
  F      -0.525738     -2.801847      4.550565
  C      -8.150876     -0.746977      3.518787
  C      -8.334788     -2.254619      3.639230
  N      -7.050178     -2.930407      3.498586
  C      -7.107634     -4.385700      3.497176
  C      -7.819511     -5.044148      4.711738
  C      -7.230550     -4.690466      6.058398
  F      -7.904920     -5.420109      7.070874
  C       0.713277     -4.239067      7.571824
  C      -0.357190     -5.124436      6.943896
  N      -1.665711     -4.478575      7.052653
  C      -2.874878     -5.203114      6.694003
  C      -3.052754     -6.450387      7.572920
  C      -4.384923     -7.132171      7.343181
  F      -4.478481     -8.274498      8.171052
  H      -5.092830      1.198717     -0.010511
  H      -5.727490      0.808397      1.612286
  H      -5.844377     -0.383945      0.298727
  H      -3.232130      0.632223      1.574934
  H      -3.304826     -0.511914      0.224568
  H      -4.645950     -1.947803      1.781528
  H      -1.980369     -1.724948      1.707269
  H      -2.821212     -1.465676      4.633021
  H      -2.278485     -0.114598      3.631506
  H      -0.095248     -1.368507      3.181687
  H      -0.356215     -0.807972      4.866497
  H      -7.706272     -0.486300      2.548331
  H      -7.478973     -0.373616      4.306555
  H      -9.113628     -0.225930      3.619712
  H      -9.002029     -2.617408      2.837500
  H      -8.850259     -2.480256      4.597561
  H      -6.389441     -2.611861      4.217323
  H      -7.716499     -4.664521      2.613103
  H      -8.882694     -4.756721      4.696763
  H      -7.784236     -6.138020      4.584843
  H      -6.166281     -4.951977      6.125056
  H      -7.343272     -3.623271      6.301600
  H       0.770475     -3.273481      7.047146
  H       1.701921     -4.716394      7.506848
  H       0.483837     -4.042003      8.628565
  H      -0.065374     -5.347216      5.898589
  H      -0.395806     -6.086550      7.476900
  H      -1.650871     -3.603032      6.523643
  H      -3.699628     -4.515626      6.929699
  H      -2.249372     -7.185852      7.418996
  H      -2.985932     -6.120249      8.619757
  H      -5.231649     -6.476078      7.597472
  H      -4.499248     -7.475059      6.303435
  N      -4.535416     -3.055489      5.087290
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807511719266
  N      -2.912537     -3.322814      2.651956
  C      -2.560289     -4.063729      1.436629
  C      -2.262026     -5.526515      1.742895
  N      -3.348966     -6.117193      2.532251
  C      -4.553132     -6.444092      1.760651
  C      -5.790789     -6.250300      2.628890
  N      -5.765981     -4.940369      3.280340
  Mo     -4.038230     -4.252241      4.021074
  N      -3.063080     -5.485031      5.238382
  C      -2.242676     -6.560645      4.671865
  C      -2.924133     -7.174865      3.455650
  H      -2.070816     -7.360034      5.410414
  H      -1.241601     -6.184528      4.393048
  H      -3.826774     -7.706893      3.789248
  H      -2.259884     -7.911114      2.962182
  H      -6.685526     -6.332693      1.986166
  H      -5.868299     -7.070065      3.370455
  H      -4.610344     -5.747380      0.912319
  H      -4.512056     -7.473070      1.353130
  H      -1.658458     -3.621096      0.977906
  H      -3.362793     -3.990210      0.674763
  H      -1.346407     -5.574808      2.349369
  H      -2.078442     -6.090540      0.807510
  C      -5.205182      0.402087      0.738100
  C      -3.850101     -0.165807      1.135230
  N      -4.000248     -1.231924      2.120040
  C      -2.734849     -1.879954      2.514299
  C      -2.185100     -1.204276      3.774747
  C      -0.729665     -1.476677      4.077257
  F      -0.524256     -2.800264      4.548388
  C      -8.153431     -0.748628      3.516216
  C      -8.336498     -2.256262      3.637622
  N      -7.051546     -2.931411      3.497432
  C      -7.108300     -4.386758      3.496677
  C      -7.819439     -5.045172      4.711698
  C      -7.231038     -4.689735      6.058124
  F      -7.904691     -5.419349      7.071175
  C       0.716351     -4.242517      7.569755
  C      -0.355408     -5.127647      6.943883
  N      -1.662758     -4.479156      7.050492
  C      -2.873483     -5.201869      6.693892
  C      -3.052324     -6.448270      7.573750
  C      -4.385506     -7.128441      7.345492
  F      -4.479305     -8.270714      8.173452
  H      -5.091521      1.202864     -0.006282
  H      -5.727772      0.808984      1.614967
  H      -5.843132     -0.380583      0.298797
  H      -3.232585      0.633125      1.580435
  H      -3.303196     -0.507545      0.227086
  H      -4.644655     -1.948498      1.777790
  H      -1.980472     -1.725495      1.707692
  H      -2.821836     -1.466338      4.633221
  H      -2.280509     -0.114514      3.631852
  H      -0.096086     -1.364269      3.181587
  H      -0.357982     -0.806499      4.867193
  H      -7.708879     -0.488332      2.545649
  H      -7.481838     -0.374365      4.303809
  H      -9.116476     -0.228057      3.616688
  H      -9.003415     -2.620015      2.836043
  H      -8.851995     -2.481541      4.596032
  H      -6.390887     -2.612104      4.215919
  H      -7.717606     -4.666041      2.613038
  H      -8.882980     -4.759059      4.696520
  H      -7.782818     -6.139105      4.585653
  H      -6.166443     -4.949738      6.125256
  H      -7.345272     -3.622492      6.300442
  H       0.776071     -3.278761      7.042074
  H       1.704028     -4.722177      7.507217
  H       0.486380     -4.041684      8.625670
  H      -0.063551     -5.353535      5.899186
  H      -0.395865     -6.088516      7.478955
  H      -1.646229     -3.604631      6.519911
  H      -3.696955     -4.512866      6.929785
  H      -2.249991     -7.184836      7.419510
  H      -2.984256     -6.117613      8.620346
  H      -5.231223     -6.471404      7.600844
  H      -4.501485     -7.471039      6.305829
  N      -4.536431     -3.055938      5.086919
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807512142127
  N      -2.912414     -3.323426      2.651895
  C      -2.560031     -4.064480      1.436708
  C      -2.262102     -5.527300      1.743200
  N      -3.349354     -6.117819      2.532267
  C      -4.553204     -6.444761      1.760266
  C      -5.791231     -6.250589      2.627863
  N      -5.766273     -4.940729      3.279484
  Mo     -4.038654     -4.252622      4.020582
  N      -3.063513     -5.484896      5.238311
  C      -2.243305     -6.560845      4.672044
  C      -2.924937     -7.175341      3.456072
  H      -2.071168     -7.359810      5.410981
  H      -1.242296     -6.184867      4.392762
  H      -3.827803     -7.706954      3.789733
  H      -2.260860     -7.911988      2.962954
  H      -6.685614     -6.332478      1.984588
  H      -5.869617     -7.070437      3.369242
  H      -4.609981     -5.748272      0.911718
  H      -4.511997     -7.473848      1.353045
  H      -1.657922     -3.622192      0.978156
  H      -3.362298     -3.990803      0.674597
  H      -1.346699     -5.575515      2.350000
  H      -2.078230     -6.091461      0.807974
  C      -5.204361      0.404400      0.741149
  C      -3.849436     -0.164598      1.137335
  N      -3.999906     -1.232403      2.120249
  C      -2.734497     -1.880572      2.514219
  C      -2.184477     -1.205029      3.774608
  C      -0.728970     -1.477346      4.076639
  F      -0.523319     -2.800986      4.547639
  C      -8.154478     -0.749530      3.515548
  C      -8.337290     -2.257185      3.636929
  N      -7.052208     -2.932066      3.496787
  C      -7.108650     -4.387417      3.496207
  C      -7.819413     -5.045909      4.711435
  C      -7.231425     -4.689658      6.057828
  F      -7.904842     -5.419336      7.071028
  C       0.716758     -4.241202      7.568006
  C      -0.355093     -5.127631      6.944185
  N      -1.662295     -4.478677      7.049456
  C      -2.873347     -5.201144      6.693730
  C      -3.052296     -6.447106      7.574179
  C      -4.385485     -7.127347      7.346365
  F      -4.478866     -8.269566      8.174474
  H      -5.090537      1.206210     -0.002091
  H      -5.726647      0.810205      1.618687
  H      -5.842688     -0.377387      0.300829
  H      -3.231757      0.633406      1.583940
  H      -3.302604     -0.504836      0.228586
  H      -4.643647     -1.948667      1.776112
  H      -1.980102     -1.726327      1.707550
  H      -2.820971     -1.467248      4.633202
  H      -2.279891     -0.115240      3.631869
  H      -0.095622     -1.364909      3.180822
  H      -0.357115     -0.807223      4.866544
  H      -7.709803     -0.489167      2.545066
  H      -7.483091     -0.375137      4.303247
  H      -9.117650     -0.229152      3.615840
  H      -9.004091     -2.621066      2.835308
  H      -8.852839     -2.482544      4.595290
  H      -6.391507     -2.612510      4.215135
  H      -7.718277     -4.666777      2.612797
  H      -8.883167     -4.760594      4.696056
  H      -7.781978     -6.139864      4.585777
  H      -6.166701     -4.949036      6.125264
  H      -7.346401     -3.622422      6.299822
  H       0.776661     -3.278866      7.037817
  H       1.704375     -4.721148      7.506875
  H       0.486631     -4.037654      8.623376
  H      -0.063033     -5.355757      5.899967
  H      -0.395793     -6.087465      7.481050
  H      -1.645275     -3.604647      6.518054
  H      -3.696628     -4.511753      6.929553
  H      -2.249973     -7.183743      7.420235
  H      -2.984187     -6.115987      8.620633
  H      -5.231215     -6.470391      7.601944
  H      -4.501852     -7.470010      6.306761
  N      -4.537103     -3.056139      5.086084
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807512428998
  N      -2.912368     -3.323644      2.651447
  C      -2.560038     -4.064903      1.436353
  C      -2.262104     -5.527659      1.743123
  N      -3.349339     -6.118090      2.532306
  C      -4.553084     -6.445283      1.760252
  C      -5.791264     -6.250949      2.627589
  N      -5.766300     -4.941086      3.279231
  Mo     -4.038687     -4.252697      4.020176
  N      -3.063411     -5.484416      5.238170
  C      -2.243188     -6.560521      4.672080
  C      -2.924915     -7.175409      3.456365
  H      -2.070681     -7.359091      5.411342
  H      -1.242296     -6.184501      4.392416
  H      -3.827831     -7.706879      3.790124
  H      -2.260884     -7.912205      2.963417
  H      -6.685480     -6.332604      1.984046
  H      -5.870064     -7.070809      3.368919
  H      -4.609783     -5.749010      0.911519
  H      -4.511765     -7.474459      1.353274
  H      -1.657886     -3.622770      0.977716
  H      -3.362293     -3.991290      0.674222
  H      -1.346716     -5.575660      2.349971
  H      -2.078159     -6.091998      0.808026
  C      -5.204574      0.406087      0.743395
  C      -3.849619     -0.163678      1.138396
  N      -3.999964     -1.232619      2.120104
  C      -2.734425     -1.880804      2.513582
  C      -2.184011     -1.205399      3.773867
  C      -0.728514     -1.478159      4.075505
  F      -0.523318     -2.801665      4.547184
  C      -8.155193     -0.750260      3.514630
  C      -8.337774     -2.257924      3.636302
  N      -7.052595     -2.932608      3.496165
  C      -7.108720     -4.387967      3.496188
  C      -7.819035     -5.046130      4.711873
  C      -7.231318     -4.688752      6.058097
  F      -7.904449     -5.418232      7.071643
  C       0.716916     -4.241713      7.568868
  C      -0.354974     -5.127774      6.944556
  N      -1.661998     -4.478411      7.049359
  C      -2.873215     -5.200505      6.693650
  C      -3.052579     -6.446335      7.574233
  C      -4.385629     -7.126737      7.346085
  F      -4.478930     -8.269086      8.174045
  H      -5.090890      1.208538      0.000825
  H      -5.726280      0.811225      1.621586
  H      -5.843369     -0.375090      0.302682
  H      -3.231628      0.633656      1.585738
  H      -3.303195     -0.502905      0.229021
  H      -4.643336     -1.948703      1.774904
  H      -1.980185     -1.726711      1.706746
  H      -2.820306     -1.467578      4.632610
  H      -2.279228     -0.115565      3.631249
  H      -0.095420     -1.366638      3.179400
  H      -0.356011     -0.807789      4.864899
  H      -7.710515     -0.490028      2.544107
  H      -7.483882     -0.375613      4.302273
  H      -9.118452     -0.230009      3.614784
  H      -9.004604     -2.622038      2.834814
  H      -8.853216     -2.483189      4.594743
  H      -6.391748     -2.612617      4.214183
  H      -7.718619     -4.667748      2.613104
  H      -8.882973     -4.761496      4.696286
  H      -7.780924     -6.140141      4.586874
  H      -6.166480     -4.947582      6.125776
  H      -7.346893     -3.621457      6.299514
  H       0.777260     -3.279472      7.038565
  H       1.704434     -4.721916      7.508211
  H       0.486402     -4.037976      8.624120
  H      -0.062415     -5.355897      5.900460
  H      -0.396313     -6.087729      7.481160
  H      -1.644547     -3.604381      6.517979
  H      -3.696388     -4.510868      6.929233
  H      -2.250161     -7.182969      7.420766
  H      -2.984882     -6.115038      8.620661
  H      -5.231536     -6.469999      7.601616
  H      -4.501808     -7.469301      6.306432
  N      -4.537318     -3.055957      5.085312
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807512648068
  N      -2.912298     -3.323932      2.650925
  C      -2.559889     -4.065446      1.435992
  C      -2.262023     -5.528135      1.743091
  N      -3.349320     -6.118392      2.532349
  C      -4.552976     -6.445777      1.760207
  C      -5.791294     -6.251297      2.627316
  N      -5.766386     -4.941422      3.278941
  Mo     -4.038780     -4.252727      4.019734
  N      -3.063513     -5.484020      5.238021
  C      -2.243245     -6.560278      4.672199
  C      -2.924952     -7.175523      3.456661
  H      -2.070634     -7.358579      5.411729
  H      -1.242377     -6.184293      4.392395
  H      -3.827932     -7.706856      3.790478
  H      -2.260946     -7.912454      2.963892
  H      -6.685370     -6.332808      1.983555
  H      -5.870390     -7.071135      3.368643
  H      -4.609559     -5.749679      0.911323
  H      -4.511619     -7.475022      1.353416
  H      -1.657670     -3.623439      0.977361
  H      -3.362072     -3.991935      0.673775
  H      -1.346680     -5.576009      2.350021
  H      -2.078013     -6.092669      0.808126
  C      -5.204534      0.407683      0.745587
  C      -3.849549     -0.162785      1.139464
  N      -3.999760     -1.232735      2.120105
  C      -2.734165     -1.881123      2.512963
  C      -2.183190     -1.206000      3.773179
  C      -0.727717     -1.479417      4.074400
  F      -0.523106     -2.802875      4.546484
  C      -8.155717     -0.750833      3.514400
  C      -8.338148     -2.258523      3.636050
  N      -7.052925     -2.933072      3.495687
  C      -7.108833     -4.388435      3.496056
  C      -7.818760     -5.046387      4.712081
  C      -7.230984     -4.688467      6.058139
  F      -7.903971     -5.417744      7.071934
  C       0.716513     -4.240990      7.568963
  C      -0.355343     -5.127253      6.944830
  N      -1.662360     -4.477842      7.049365
  C      -2.873498     -5.199958      6.693540
  C      -3.052956     -6.445720      7.574221
  C      -4.385810     -7.126441      7.345832
  F      -4.478984     -8.268776      8.173831
  H      -5.090942      1.210741      0.003655
  H      -5.725723      0.812198      1.624373
  H      -5.843752     -0.372917      0.304476
  H      -3.231236      0.633924      1.587459
  H      -3.303520     -0.501113      0.229513
  H      -4.642977     -1.948571      1.774111
  H      -1.980163     -1.727183      1.705888
  H      -2.819305     -1.468125      4.632068
  H      -2.278098     -0.116100      3.630818
  H      -0.094870     -1.368617      3.178030
  H      -0.354507     -0.809004      4.863425
  H      -7.711111     -0.490543      2.543856
  H      -7.484383     -0.376163      4.302014
  H      -9.119009     -0.230663      3.614639
  H      -9.005099     -2.622647      2.834671
  H      -8.853405     -2.483874      4.594570
  H      -6.391905     -2.612831      4.213435
  H      -7.718893     -4.668545      2.613196
  H      -8.882779     -4.762035      4.696525
  H      -7.780394     -6.140429      4.587407
  H      -6.166126     -4.947207      6.125825
  H      -7.346643     -3.621118      6.299251
  H       0.776842     -3.278990      7.038206
  H       1.704048     -4.721178      7.508591
  H       0.485912     -4.036767      8.624099
  H      -0.062633     -5.355748      5.900866
  H      -0.396769     -6.087043      7.481749
  H      -1.644768     -3.603828      6.517966
  H      -3.696773     -4.510348      6.928844
  H      -2.250383     -7.182268      7.421123
  H      -2.985585     -6.114269      8.620624
  H      -5.231942     -6.469925      7.601168
  H      -4.501684     -7.469120      6.306187
  N      -4.537566     -3.055764      5.084554
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807512641353
  N      -2.912220     -3.324246      2.650374
  C      -2.559605     -4.066035      1.435656
  C      -2.261810     -5.528652      1.743114
  N      -3.349209     -6.118696      2.532413
  C      -4.552782     -6.446238      1.760176
  C      -5.791246     -6.251674      2.627065
  N      -5.766445     -4.941819      3.278714
  Mo     -4.038840     -4.252779      4.019324
  N      -3.063586     -5.483687      5.237898
  C      -2.243296     -6.560107      4.672373
  C      -2.924941     -7.175652      3.456971
  H      -2.070750     -7.358227      5.412108
  H      -1.242400     -6.184208      4.392569
  H      -3.827989     -7.706833      3.790846
  H      -2.260969     -7.912725      2.964377
  H      -6.685182     -6.333071      1.983082
  H      -5.870590     -7.071524      3.368365
  H      -4.609235     -5.750275      0.911171
  H      -4.511395     -7.475537      1.353528
  H      -1.657318     -3.624111      0.977090
  H      -3.361672     -3.992685      0.673303
  H      -1.346522     -5.576441      2.350133
  H      -2.077746     -6.093393      0.808280
  C      -5.204808      0.409211      0.748069
  C      -3.849728     -0.161814      1.140792
  N      -3.999665     -1.232937      2.120211
  C      -2.733946     -1.881471      2.512290
  C      -2.182254     -1.206575      3.772344
  C      -0.726729     -1.480532      4.072926
  F      -0.522523     -2.803928      4.545353
  C      -8.156130     -0.751382      3.514037
  C      -8.338448     -2.259093      3.635669
  N      -7.053194     -2.933542      3.495117
  C      -7.108924     -4.388913      3.495875
  C      -7.818576     -5.046595      4.712201
  C      -7.230776     -4.688168      6.058107
  F      -7.903752     -5.417119      7.072150
  C       0.716135     -4.240474      7.569203
  C      -0.355703     -5.126705      6.944938
  N      -1.662722     -4.477273      7.049382
  C      -2.873771     -5.199452      6.693432
  C      -3.053349     -6.445087      7.574277
  C      -4.386106     -7.125990      7.345778
  F      -4.479253     -8.268242      8.173895
  H      -5.091372      1.213002      0.006901
  H      -5.725602      0.812903      1.627471
  H      -5.844300     -0.370843      0.306398
  H      -3.231221      0.634289      1.589583
  H      -3.304002     -0.499039      0.230243
  H      -4.642675     -1.948544      1.773352
  H      -1.980313     -1.727654      1.704846
  H      -2.818046     -1.468739      4.631467
  H      -2.276983     -0.116616      3.630319
  H      -0.094288     -1.370341      3.176190
  H      -0.352751     -0.810055      4.861532
  H      -7.711547     -0.491057      2.543485
  H      -7.484799     -0.376693      4.301651
  H      -9.119444     -0.231260      3.614311
  H      -9.005504     -2.623219      2.834380
  H      -8.853546     -2.484517      4.594262
  H      -6.392030     -2.613053      4.212616
  H      -7.719054     -4.669393      2.613193
  H      -8.882646     -4.762418      4.696646
  H      -7.780065     -6.140670      4.587854
  H      -6.165924     -4.946907      6.125864
  H      -7.346397     -3.620737      6.298847
  H       0.776477     -3.278473      7.038423
  H       1.703671     -4.720662      7.508871
  H       0.485492     -4.036213      8.624318
  H      -0.062936     -5.355216      5.901018
  H      -0.397164     -6.086475      7.481913
  H      -1.645067     -3.603288      6.517944
  H      -3.697122     -4.509860      6.928434
  H      -2.250731     -7.181657      7.421520
  H      -2.986170     -6.113439      8.620632
  H      -5.232356     -6.469572      7.600921
  H      -4.501745     -7.468842      6.306168
  N      -4.537753     -3.055635      5.083893
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807512628987
  N      -2.912084     -3.324670      2.649763
  C      -2.559064     -4.066769      1.435352
  C      -2.261464     -5.529329      1.743241
  N      -3.349105     -6.119042      2.532470
  C      -4.552566     -6.446625      1.760053
  C      -5.791207     -6.251986      2.626674
  N      -5.766547     -4.942181      3.278390
  Mo     -4.038934     -4.252849      4.018839
  N      -3.063814     -5.483437      5.237784
  C      -2.243582     -6.560109      4.672656
  C      -2.925115     -7.175861      3.457317
  H      -2.071358     -7.358127      5.412582
  H      -1.242561     -6.184432      4.393020
  H      -3.828292     -7.706814      3.791208
  H      -2.261204     -7.913140      2.964953
  H      -6.684971     -6.333284      1.982433
  H      -5.870810     -7.071870      3.367917
  H      -4.608810     -5.750733      0.910976
  H      -4.511184     -7.475959      1.353493
  H      -1.656633     -3.624957      0.976982
  H      -3.360895     -3.993597      0.672731
  H      -1.346303     -5.577103      2.350449
  H      -2.077298     -6.094324      0.808578
  C      -5.204824      0.410841      0.750632
  C      -3.849677     -0.160644      1.142438
  N      -3.999429     -1.233225      2.120295
  C      -2.733604     -1.881941      2.511579
  C      -2.181140     -1.207249      3.771436
  C      -0.725536     -1.481669      4.071300
  F      -0.521619     -2.805004      4.543968
  C      -8.156795     -0.752018      3.513913
  C      -8.338909     -2.259760      3.635469
  N      -7.053601     -2.934033      3.494550
  C      -7.109080     -4.389417      3.495658
  C      -7.818387     -5.046924      4.712268
  C      -7.230471     -4.688083      6.058001
  F      -7.903412     -5.416706      7.072310
  C       0.715597     -4.239596      7.569058
  C      -0.356202     -5.125895      6.944793
  N      -1.663279     -4.476578      7.049292
  C      -2.874203     -5.198932      6.693297
  C      -3.053755     -6.444402      7.574370
  C      -4.386486     -7.125419      7.345995
  F      -4.479555     -8.267540      8.174303
  H      -5.091433      1.215585      0.010485
  H      -5.725549      0.813407      1.630587
  H      -5.844346     -0.368637      0.307993
  H      -3.231221      0.634827      1.592410
  H      -3.303943     -0.496435      0.231359
  H      -4.642116     -1.948557      1.772265
  H      -1.980365     -1.728258      1.703723
  H      -2.816572     -1.469506      4.630808
  H      -2.275745     -0.117237      3.629801
  H      -0.093564     -1.371933      3.174176
  H      -0.350814     -0.811147      4.859512
  H      -7.712348     -0.491582      2.543327
  H      -7.485413     -0.377319      4.301485
  H      -9.120141     -0.231996      3.614351
  H      -9.006132     -2.623892      2.834319
  H      -8.853727     -2.485326      4.594180
  H      -6.392246     -2.613290      4.211763
  H      -7.719285     -4.670288      2.613158
  H      -8.882504     -4.762902      4.696829
  H      -7.779758     -6.141021      4.588153
  H      -6.165627     -4.946844      6.125774
  H      -7.345994     -3.620567      6.298401
  H       0.775832     -3.277559      7.038307
  H       1.703165     -4.719705      7.508624
  H       0.485017     -4.035372      8.624189
  H      -0.063526     -5.354360      5.900860
  H      -0.397493     -6.085639      7.481839
  H      -1.645725     -3.602620      6.517822
  H      -3.697659     -4.509404      6.928020
  H      -2.251151     -7.181030      7.421805
  H      -2.986563     -6.112536      8.620655
  H      -5.232768     -6.469019      7.601041
  H      -4.502041     -7.468486      6.306449
  N      -4.537954     -3.055548      5.083184
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807512766667
  N      -2.911866     -3.325230      2.649180
  C      -2.558235     -4.067626      1.435141
  C      -2.260975     -5.530156      1.743487
  N      -3.349004     -6.119443      2.532502
  C      -4.552321     -6.446907      1.759810
  C      -5.791183     -6.252228      2.626109
  N      -5.766668     -4.942524      3.277991
  Mo     -4.039038     -4.253018      4.018327
  N      -3.064176     -5.483388      5.237698
  C      -2.244108     -6.560408      4.673035
  C      -2.925489     -7.176199      3.457644
  H      -2.072459     -7.358424      5.413100
  H      -1.242861     -6.185109      4.393723
  H      -3.828859     -7.706858      3.791473
  H      -2.261666     -7.913734      2.965544
  H      -6.684744     -6.333403      1.981561
  H      -5.871081     -7.072209      3.367224
  H      -4.608275     -5.750988      0.910733
  H      -4.510960     -7.476243      1.353241
  H      -1.655558     -3.625964      0.977134
  H      -3.359682     -3.994592      0.672100
  H      -1.346019     -5.578006      2.350992
  H      -2.076657     -6.095424      0.809015
  C      -5.204946      0.412282      0.753363
  C      -3.849687     -0.159363      1.144543
  N      -3.999229     -1.233727      2.120468
  C      -2.733240     -1.882546      2.510911
  C      -2.179968     -1.208017      3.770521
  C      -0.724218     -1.482683      4.069496
  F      -0.520310     -2.805975      4.542208
  C      -8.157280     -0.752582      3.513851
  C      -8.339272     -2.260340      3.635344
  N      -7.053952     -2.934506      3.493964
  C      -7.109255     -4.389898      3.495355
  C      -7.818288     -5.047285      4.712176
  C      -7.230290     -4.688081      6.057762
  F      -7.903240     -5.416346      7.072327
  C       0.714949     -4.238456      7.568647
  C      -0.356744     -5.124831      6.944313
  N      -1.663941     -4.475773      7.049013
  C      -2.874715     -5.198452      6.693147
  C      -3.054074     -6.443663      7.574598
  C      -4.386833     -7.124772      7.346610
  F      -4.479736     -8.266714      8.175184
  H      -5.091605      1.218246      0.014534
  H      -5.726038      0.813294      1.633809
  H      -5.844100     -0.366686      0.309295
  H      -3.231675      0.635550      1.596099
  H      -3.303554     -0.493303      0.233016
  H      -4.641412     -1.948780      1.770925
  H      -1.980443     -1.728947      1.702586
  H      -2.814939     -1.470503      4.630180
  H      -2.274607     -0.117958      3.629339
  H      -0.092826     -1.373139      3.171934
  H      -0.348815     -0.812133      4.857358
  H      -7.713014     -0.492066      2.543203
  H      -7.485784     -0.377902      4.301343
  H      -9.120625     -0.232601      3.614498
  H      -9.006722     -2.624451      2.834370
  H      -8.853759     -2.486019      4.594205
  H      -6.392365     -2.613582      4.210887
  H      -7.719519     -4.671085      2.612998
  H      -8.882446     -4.763402      4.696858
  H      -7.779554     -6.141397      4.588237
  H      -6.165455     -4.946852      6.125594
  H      -7.345710     -3.620477      6.297817
  H       0.774995     -3.276265      7.038138
  H       1.702584     -4.718404      7.507962
  H       0.484467     -4.034523      8.623853
  H      -0.064219     -5.353017      5.900295
  H      -0.397736     -6.084643      7.481262
  H      -1.646666     -3.601873      6.517444
  H      -3.698290     -4.509003      6.927617
  H      -2.251510     -7.180355      7.422128
  H      -2.986690     -6.111492      8.620773
  H      -5.233074     -6.468334      7.601664
  H      -4.502495     -7.468085      6.307156
  N      -4.538128     -3.055592      5.082502
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807513044580
  N      -2.911503     -3.325888      2.648546
  C      -2.557094     -4.068587      1.434957
  C      -2.260372     -5.531125      1.743815
  N      -3.348942     -6.119851      2.532491
  C      -4.552098     -6.447002      1.759439
  C      -5.791187     -6.252254      2.625386
  N      -5.766775     -4.942682      3.277491
  Mo     -4.039098     -4.253176      4.017734
  N      -3.064678     -5.483462      5.237633
  C      -2.244935     -6.560984      4.673514
  C      -2.926148     -7.176624      3.457947
  H      -2.074136     -7.359087      5.413692
  H      -1.243338     -6.186283      4.394668
  H      -3.829802     -7.706889      3.791628
  H      -2.262460     -7.914498      2.966170
  H      -6.684529     -6.333283      1.980514
  H      -5.871423     -7.072361      3.366329
  H      -4.607688     -5.750961      0.910436
  H      -4.510818     -7.476305      1.352766
  H      -1.654032     -3.627178      0.977481
  H      -3.357989     -3.995609      0.671321
  H      -1.345710     -5.579136      2.351747
  H      -2.075839     -6.096710      0.809578
  C      -5.204714      0.413563      0.755736
  C      -3.849359     -0.157960      1.146775
  N      -3.998822     -1.234329      2.120476
  C      -2.732688     -1.883250      2.510186
  C      -2.178674     -1.208798      3.769520
  C      -0.722784     -1.483613      4.067652
  F      -0.518791     -2.806847      4.540378
  C      -8.158170     -0.753212      3.514186
  C      -8.339848     -2.261000      3.635653
  N      -7.054464     -2.934911      3.493542
  C      -7.109445     -4.390317      3.495110
  C      -7.818071     -5.047778      4.712121
  C      -7.229975     -4.688207      6.057552
  F      -7.902757     -5.416257      7.072386
  C       0.714114     -4.237063      7.568065
  C      -0.357405     -5.123422      6.943446
  N      -1.664815     -4.474876      7.048706
  C      -2.875396     -5.197998      6.692997
  C      -3.054418     -6.442939      7.574875
  C      -4.387204     -7.124167      7.347396
  F      -4.479835     -8.265956      8.176211
  H      -5.091327      1.220956      0.018475
  H      -5.726672      0.812680      1.636522
  H      -5.843089     -0.364961      0.309772
  H      -3.232201      0.636491      1.600294
  H      -3.302366     -0.489741      0.234969
  H      -4.640349     -1.949070      1.769088
  H      -1.980279     -1.729765      1.701428
  H      -2.813219     -1.471467      4.629451
  H      -2.273348     -0.118706      3.628696
  H      -0.091948     -1.374174      3.169683
  H      -0.346813     -0.813000      4.855190
  H      -7.714330     -0.492564      2.543384
  H      -7.486438     -0.378470      4.301447
  H      -9.121556     -0.233388      3.615246
  H      -9.007639     -2.625178      2.834990
  H      -8.853784     -2.486841      4.594767
  H      -6.392555     -2.613797      4.210092
  H      -7.719837     -4.671772      2.612920
  H      -8.882312     -4.764197      4.697011
  H      -7.779065     -6.141891      4.588273
  H      -6.165101     -4.946795      6.125385
  H      -7.345480     -3.620539      6.297308
  H       0.773797     -3.274482      7.038229
  H       1.701882     -4.716675      7.506821
  H       0.483810     -4.033932      8.623466
  H      -0.065094     -5.350862      5.899208
  H      -0.397936     -6.083531      7.479882
  H      -1.648073     -3.600897      6.517255
  H      -3.699114     -4.508661      6.927272
  H      -2.251853     -7.179627      7.422390
  H      -2.986772     -6.110452      8.620928
  H      -5.233389     -6.467700      7.602569
  H      -4.503101     -7.467675      6.308027
  N      -4.538214     -3.055637      5.081751
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807513172097
  N      -2.911024     -3.326647      2.648043
  C      -2.555653     -4.069598      1.434939
  C      -2.259658     -5.532184      1.744307
  N      -3.348916     -6.120292      2.532464
  C      -4.551869     -6.446920      1.758917
  C      -5.791249     -6.252092      2.624426
  N      -5.766873     -4.942709      3.276901
  Mo     -4.039146     -4.253435      4.017147
  N      -3.065324     -5.483777      5.237632
  C      -2.246055     -6.561921      4.674096
  C      -2.927077     -7.177189      3.458209
  H      -2.076317     -7.360193      5.414341
  H      -1.243999     -6.188029      4.395816
  H      -3.831102     -7.706998      3.791596
  H      -2.263542     -7.915444      2.966791
  H      -6.684335     -6.332854      1.979164
  H      -5.871956     -7.072408      3.365096
  H      -4.606991     -5.750643      0.910071
  H      -4.510695     -7.476139      1.352008
  H      -1.652036     -3.628550      0.978217
  H      -3.355792     -3.996526      0.670506
  H      -1.345391     -5.580423      2.352814
  H      -2.074801     -6.098077      0.810322
  C      -5.204680      0.414248      0.757907
  C      -3.849135     -0.156643      1.149236
  N      -3.998454     -1.235145      2.120564
  C      -2.732118     -1.884034      2.509600
  C      -2.177484     -1.209640      3.768686
  C      -0.721409     -1.484379      4.065940
  F      -0.517046     -2.807659      4.538271
  C      -8.158705     -0.753606      3.514675
  C      -8.340184     -2.261405      3.636215
  N      -7.054809     -2.935177      3.493247
  C      -7.109607     -4.390589      3.494788
  C      -7.817922     -5.048243      4.711873
  C      -7.229786     -4.688397      6.057208
  F      -7.902358     -5.416358      7.072243
  C       0.713177     -4.235387      7.567146
  C      -0.358105     -5.121745      6.942184
  N      -1.665793     -4.473878      7.048230
  C      -2.876146     -5.197600      6.692864
  C      -3.054642     -6.442198      7.575323
  C      -4.387387     -7.123703      7.348458
  F      -4.479577     -8.265342      8.177524
  H      -5.091355      1.223251      0.022405
  H      -5.727998      0.811090      1.638913
  H      -5.841776     -0.364031      0.309691
  H      -3.233308      0.637587      1.604934
  H      -3.300866     -0.486012      0.237311
  H      -4.639177     -1.949601      1.767130
  H      -1.980058     -1.730606      1.700453
  H      -2.811581     -1.472580      4.628874
  H      -2.272298     -0.119523      3.628192
  H      -0.091116     -1.374634      3.167627
  H      -0.345077     -0.813842      4.853376
  H      -7.715433     -0.492921      2.543624
  H      -7.486570     -0.378810      4.301567
  H      -9.122079     -0.233860      3.616262
  H      -9.008431     -2.625641      2.835955
  H      -8.853478     -2.487321      4.595650
  H      -6.392502     -2.614037      4.209426
  H      -7.720138     -4.672092      2.612701
  H      -8.882251     -4.764990      4.696936
  H      -7.778597     -6.142343      4.588026
  H      -6.164850     -4.946713      6.125035
  H      -7.345494     -3.620699      6.296757
  H       0.772364     -3.272331      7.038135
  H       1.701128     -4.714550      7.505213
  H       0.483090     -4.033280      8.622795
  H      -0.066027     -5.348206      5.897660
  H      -0.398103     -6.082285      7.477875
  H      -1.649777     -3.599805      6.516907
  H      -3.700029     -4.508394      6.926967
  H      -2.251952     -7.178748      7.422834
  H      -2.986753     -6.109279      8.621216
  H      -5.233565     -6.467288      7.603797
  H      -4.503616     -7.467397      6.309181
  N      -4.538238     -3.055766      5.081014
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807513494650
  N      -2.910377     -3.327420      2.647504
  C      -2.553925     -4.070663      1.434959
  C      -2.258875     -5.533327      1.744921
  N      -3.348950     -6.120720      2.532437
  C      -4.551672     -6.446633      1.758283
  C      -5.791364     -6.251608      2.623278
  N      -5.766909     -4.942444      3.276210
  Mo     -4.039106     -4.253598      4.016491
  N      -3.066063     -5.484106      5.237674
  C      -2.247471     -6.563065      4.674791
  C      -2.928318     -7.177807      3.458493
  H      -2.079002     -7.361541      5.415123
  H      -1.244835     -6.190258      4.397134
  H      -3.832832     -7.707037      3.791472
  H      -2.264990     -7.916546      2.967515
  H      -6.684165     -6.331943      1.977574
  H      -5.872722     -7.072158      3.363619
  H      -4.606206     -5.750067      0.909630
  H      -4.510686     -7.475741      1.351064
  H      -1.649555     -3.630157      0.979188
  H      -3.353100     -3.997327      0.669527
  H      -1.345103     -5.581820      2.354159
  H      -2.073566     -6.099567      0.811240
  C      -5.204253      0.414664      0.759479
  C      -3.848505     -0.155340      1.151443
  N      -3.997765     -1.235934      2.120418
  C      -2.731288     -1.884822      2.508919
  C      -2.176129     -1.210417      3.767757
  C      -0.719920     -1.485131      4.064312
  F      -0.515239     -2.808504      4.536124
  C      -8.159886     -0.754070      3.515653
  C      -8.340817     -2.261908      3.637398
  N      -7.055359     -2.935294      3.493261
  C      -7.109741     -4.390717      3.494575
  C      -7.817541     -5.048834      4.711728
  C      -7.229336     -4.688713      6.056964
  F      -7.901370     -5.416921      7.072174
  C       0.712087     -4.233587      7.566207
  C      -0.358935     -5.119714      6.940532
  N      -1.666990     -4.472802      7.047918
  C      -2.877061     -5.197186      6.692768
  C      -3.055002     -6.441471      7.575808
  C      -4.387564     -7.123453      7.349392
  F      -4.479204     -8.265013      8.178620
  H      -5.090998      1.225336      0.025814
  H      -5.729216      0.809075      1.640596
  H      -5.839806     -0.363467      0.308827
  H      -3.234261      0.638819      1.609369
  H      -3.298726     -0.482281      0.239545
  H      -4.637682     -1.950065      1.764876
  H      -1.979471     -1.731560      1.699474
  H      -2.809887     -1.473411      4.628173
  H      -2.270914     -0.120286      3.627355
  H      -0.090022     -1.375004      3.165769
  H      -0.343378     -0.814740      4.851781
  H      -7.717580     -0.493309      2.544188
  H      -7.487148     -0.379041      4.301908
  H      -9.123329     -0.234611      3.618071
  H      -9.009668     -2.626385      2.837756
  H      -8.853161     -2.487951      4.597307
  H      -6.392544     -2.614105      4.208959
  H      -7.720503     -4.672179      2.612623
  H      -8.882021     -4.766152      4.697039
  H      -7.777643     -6.142903      4.587791
  H      -6.164259     -4.946470      6.124621
  H      -7.345569     -3.621051      6.296452
  H       0.770530     -3.269743      7.038583
  H       1.700300     -4.712073      7.503157
  H       0.482348     -4.033183      8.622264
  H      -0.067150     -5.344573      5.895559
  H      -0.398281     -6.081024      7.474868
  H      -1.651951     -3.598372      6.517145
  H      -3.701128     -4.508130      6.926719
  H      -2.252005     -7.177708      7.423416
  H      -2.987099     -6.108089      8.621540
  H      -5.233875     -6.467239      7.604867
  H      -4.504046     -7.467261      6.310174
  N      -4.538129     -3.055732      5.080120
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807513965234
  N      -2.909622     -3.328287      2.647128
  C      -2.551803     -4.071841      1.435241
  C      -2.257925     -5.534606      1.745878
  N      -3.349011     -6.121248      2.532492
  C      -4.551397     -6.446236      1.757476
  C      -5.791576     -6.250926      2.621697
  N      -5.766949     -4.942086      3.275359
  Mo     -4.039099     -4.253857      4.015823
  N      -3.066970     -5.484574      5.237807
  C      -2.249248     -6.564540      4.675682
  C      -2.929889     -7.178614      3.458879
  H      -2.082258     -7.363226      5.416134
  H      -1.245902     -6.193115      4.398711
  H      -3.835033     -7.707141      3.791257
  H      -2.266794     -7.917923      2.968432
  H      -6.683965     -6.330478      1.975328
  H      -5.873982     -7.071836      3.361534
  H      -4.605088     -5.749317      0.909049
  H      -4.510629     -7.475190      1.349839
  H      -1.646421     -3.632057      0.980754
  H      -3.349706     -3.998043      0.668511
  H      -1.344804     -5.583349      2.356082
  H      -2.071927     -6.101195      0.812546
  C      -5.204248      0.414555      0.761301
  C      -3.848130     -0.154159      1.153906
  N      -3.997095     -1.236897      2.120514
  C      -2.730413     -1.885678      2.508367
  C      -2.174724     -1.211348      3.767004
  C      -0.718327     -1.485930      4.062722
  F      -0.513060     -2.809647      4.533230
  C      -8.160717     -0.754286      3.516642
  C      -8.341178     -2.262147      3.638783
  N      -7.055722     -2.935268      3.493348
  C      -7.109851     -4.390693      3.494181
  C      -7.817248     -5.049366      4.711294
  C      -7.228978     -4.689152      6.056492
  F      -7.900411     -5.417824      7.071761
  C       0.710929     -4.231430      7.564756
  C      -0.359850     -5.117352      6.938432
  N      -1.668303     -4.471510      7.047473
  C      -2.878053     -5.196691      6.692700
  C      -3.055315     -6.440550      7.576539
  C      -4.387509     -7.123352      7.350530
  F      -4.478381     -8.264805      8.179974
  H      -5.091339      1.227059      0.029618
  H      -5.731025      0.806186      1.642587
  H      -5.837963     -0.363573      0.308074
  H      -3.235724      0.640122      1.614052
  H      -3.296746     -0.478533      0.242049
  H      -4.636184     -1.950708      1.762847
  H      -1.978860     -1.732568      1.698624
  H      -2.808067     -1.474464      4.627676
  H      -2.269504     -0.121191      3.626708
  H      -0.088823     -1.374792      3.164031
  H      -0.341731     -0.816082      4.850642
  H      -7.719631     -0.493592      2.544600
  H      -7.487114     -0.379000      4.302026
  H      -9.124168     -0.235037      3.620098
  H      -9.010789     -2.626892      2.839904
  H      -8.852440     -2.488196      4.599268
  H      -6.392309     -2.614219      4.208554
  H      -7.720824     -4.671881      2.612286
  H      -8.881861     -4.767204      4.696796
  H      -7.776812     -6.143394      4.587172
  H      -6.163750     -4.946338      6.123880
  H      -7.345803     -3.621583      6.296120
  H       0.768421     -3.266789      7.038504
  H       1.699446     -4.709124      7.500446
  H       0.481672     -4.032778      8.621256
  H      -0.068455     -5.340488      5.892968
  H      -0.398462     -6.079526      7.471277
  H      -1.654403     -3.596702      6.517276
  H      -3.702327     -4.507794      6.926432
  H      -2.251790     -7.176285      7.424518
  H      -2.987633     -6.106461      8.622048
  H      -5.234132     -6.467534      7.606032
  H      -4.504167     -7.467353      6.311388
  N      -4.538002     -3.055657      5.079099
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807515018603
  N      -2.908649     -3.329237      2.646661
  C      -2.549082     -4.073303      1.435671
  C      -2.256738     -5.536176      1.747265
  N      -3.349132     -6.121904      2.532676
  C      -4.551028     -6.445716      1.756459
  C      -5.791900     -6.249873      2.619527
  N      -5.766967     -4.941486      3.274216
  Mo     -4.039074     -4.253998      4.014970
  N      -3.068080     -5.484899      5.237995
  C      -2.251569     -6.566264      4.676887
  C      -2.931997     -7.179591      3.459536
  H      -2.086447     -7.365113      5.417607
  H      -1.247300     -6.196724      4.400704
  H      -3.838019     -7.707111      3.791132
  H      -2.269256     -7.919718      2.969826
  H      -6.683676     -6.328137      1.972161
  H      -5.875952     -7.071246      3.358668
  H      -4.603474     -5.748460      0.908217
  H      -4.510599     -7.474508      1.348380
  H      -1.642327     -3.634538      0.982886
  H      -3.345298     -3.998836      0.667238
  H      -1.344491     -5.585151      2.358774
  H      -2.069718     -6.103214      0.814408
  C      -5.203917      0.414595      0.763397
  C      -3.847362     -0.152874      1.156347
  N      -3.995945     -1.237807      2.120554
  C      -2.729119     -1.886612      2.507585
  C      -2.172674     -1.212391      3.765957
  C      -0.716103     -1.487055      4.060754
  F      -0.510293     -2.811311      4.529416
  C      -8.162573     -0.754734      3.518087
  C      -8.342029     -2.262669      3.640824
  N      -7.056448     -2.935161      3.493637
  C      -7.109987     -4.390597      3.493749
  C      -7.816682     -5.050126      4.710853
  C      -7.228176     -4.689954      6.055979
  F      -7.898574     -5.419568      7.071256
  C       0.709534     -4.228869      7.563041
  C      -0.361048     -5.114306      6.935701
  N      -1.670001     -4.469869      7.047232
  C      -2.879342     -5.195934      6.692665
  C      -3.055949     -6.439311      7.577419
  C      -4.387529     -7.123318      7.351587
  F      -4.477433     -8.264676      8.181259
  H      -5.091496      1.229085      0.033860
  H      -5.732365      0.803220      1.645024
  H      -5.835848     -0.363432      0.307534
  H      -3.236712      0.641479      1.618660
  H      -3.294548     -0.474643      0.244428
  H      -4.634344     -1.951177      1.760790
  H      -1.977870     -1.733864      1.697493
  H      -2.805576     -1.475382      4.626965
  H      -2.267186     -0.122200      3.625612
  H      -0.086966     -1.374586      3.161975
  H      -0.339452     -0.818102      4.849425
  H      -7.723339     -0.494049      2.545204
  H      -7.487759     -0.378954      4.302180
  H      -9.126132     -0.235993      3.623109
  H      -9.012634     -2.627938      2.843027
  H      -8.851744     -2.488805      4.602115
  H      -6.392270     -2.614198      4.208173
  H      -7.721246     -4.671481      2.611959
  H      -8.881473     -4.768649      4.696688
  H      -7.775545     -6.144091      4.586415
  H      -6.162722     -4.946348      6.122755
  H      -7.345841     -3.622576      6.296057
  H       0.765634     -3.263059      7.038802
  H       1.698456     -4.705454      7.496792
  H       0.481077     -4.032759      8.620192
  H      -0.070286     -5.334945      5.889526
  H      -0.398658     -6.077735      7.466366
  H      -1.657569     -3.594359      6.518142
  H      -3.703861     -4.507220      6.926076
  H      -2.251647     -7.174360      7.426166
  H      -2.988887     -6.104299      8.622655
  H      -5.234720     -6.468154      7.606954
  H      -4.504132     -7.467584      6.312522
  N      -4.537794     -3.055229      5.077631
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807516105903
  N      -2.907479     -3.330530      2.646269
  C      -2.545340     -4.075357      1.436566
  C      -2.255037     -5.538339      1.749506
  N      -3.349295     -6.122940      2.533094
  C      -4.550368     -6.445224      1.755013
  C      -5.792435     -6.248592      2.616156
  N      -5.767119     -4.940948      3.272510
  Mo     -4.039251     -4.254320      4.013871
  N      -3.069647     -5.485247      5.238272
  C      -2.254789     -6.568563      4.678647
  C      -2.934902     -7.181037      3.460662
  H      -2.092190     -7.367510      5.419844
  H      -1.249273     -6.201609      4.403509
  H      -3.842179     -7.707089      3.791172
  H      -2.272679     -7.922327      2.971986
  H      -6.683162     -6.324710      1.967082
  H      -5.879180     -7.070719      3.354172
  H      -4.600834     -5.747639      0.906902
  H      -4.510358     -7.473842      1.346450
  H      -1.636696     -3.637938      0.986219
  H      -3.339196     -4.000007      0.665766
  H      -1.344054     -5.587549      2.362896
  H      -2.066439     -6.105940      0.817297
  C      -5.204107      0.414902      0.767554
  C      -3.846877     -0.151387      1.159929
  N      -3.994597     -1.238997      2.121295
  C      -2.727521     -1.887892      2.506798
  C      -2.169719     -1.214084      3.764835
  C      -0.712792     -1.488816      4.057897
  F      -0.505905     -2.814117      4.523054
  C      -8.164517     -0.755195      3.519443
  C      -8.342878     -2.263211      3.642994
  N      -7.057239     -2.935091      3.493681
  C      -7.110252     -4.390529      3.492793
  C      -7.816251     -5.051037      4.709813
  C      -7.227301     -4.691323      6.054883
  F      -7.896516     -5.422225      7.070028
  C       0.707813     -4.225088      7.560082
  C      -0.362638     -5.110220      6.932065
  N      -1.672166     -4.467441      7.046676
  C      -2.880986     -5.194698      6.692605
  C      -3.056701     -6.437269      7.578782
  C      -4.387414     -7.123045      7.353309
  F      -4.475887     -8.264136      8.183498
  H      -5.092584      1.231854      0.040646
  H      -5.733896      0.799846      1.650012
  H      -5.834334     -0.362808      0.308829
  H      -3.237846      0.642846      1.624559
  H      -3.292993     -0.470072      0.247563
  H      -4.632397     -1.951779      1.759312
  H      -1.976897     -1.735570      1.696061
  H      -2.801760     -1.477202      4.626411
  H      -2.264021     -0.123805      3.624796
  H      -0.084387     -1.373770      3.158934
  H      -0.335964     -0.821635      4.847999
  H      -7.727696     -0.494609      2.545436
  H      -7.488024     -0.378884      4.301826
  H      -9.128114     -0.236951      3.626561
  H      -9.014766     -2.629080      2.846565
  H      -8.850692     -2.489364      4.605297
  H      -6.392113     -2.614374      4.207441
  H      -7.721756     -4.670980      2.611058
  H      -8.881163     -4.770027      4.696063
  H      -7.774647     -6.144925      4.584871
  H      -6.161628     -4.947043      6.120744
  H      -7.345699     -3.624231      6.295832
  H       0.762021     -3.258124      7.037753
  H       1.697224     -4.700311      7.491487
  H       0.480559     -4.031502      8.617955
  H      -0.072911     -5.328207      5.885072
  H      -0.398839     -6.074953      7.460521
  H      -1.661550     -3.591230      6.518687
  H      -3.705841     -4.506227      6.925459
  H      -2.251374     -7.171476      7.428837
  H      -2.990479     -6.100772      8.623583
  H      -5.235423     -6.468823      7.608381
  H      -4.503862     -7.467911      6.314428
  N      -4.537674     -3.054614      5.075589
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807517951273
  N      -2.905810     -3.332433      2.645617
  C      -2.539808     -4.078571      1.437938
  C      -2.252465     -5.541657      1.753006
  N      -3.349547     -6.124570      2.533834
  C      -4.549262     -6.444765      1.752868
  C      -5.793254     -6.246809      2.610865
  N      -5.767450     -4.940356      3.269759
  Mo     -4.039654     -4.254704      4.012152
  N      -3.072005     -5.485378      5.238603
  C      -2.259595     -6.571689      4.681355
  C      -2.939243     -7.183152      3.462610
  H      -2.100800     -7.370634      5.423423
  H      -1.252254     -6.208545      4.407801
  H      -3.848439     -7.706835      3.791644
  H      -2.277921     -7.926308      2.975527
  H      -6.682208     -6.319540      1.958960
  H      -5.884311     -7.070063      3.347129
  H      -4.596546     -5.746942      0.904745
  H      -4.509887     -7.473242      1.343886
  H      -1.628491     -3.643041      0.991127
  H      -3.330265     -4.002120      0.663749
  H      -1.343387     -5.591193      2.369208
  H      -2.061470     -6.110133      0.821799
  C      -5.204042      0.416522      0.774915
  C      -3.845977     -0.149305      1.165085
  N      -3.992381     -1.240451      2.122706
  C      -2.724998     -1.889817      2.505539
  C      -2.164612     -1.216729      3.762906
  C      -0.707098     -1.491752      4.052918
  F      -0.498616     -2.818571      4.512892
  C      -8.168079     -0.756276      3.521471
  C      -8.344606     -2.264459      3.645868
  N      -7.058760     -2.935209      3.493459
  C      -7.110777     -4.390663      3.491204
  C      -7.815611     -5.052610      4.708156
  C      -7.225759     -4.693920      6.053103
  F      -7.893221     -5.426830      7.067985
  C       0.705186     -4.219258      7.555723
  C      -0.365146     -5.103902      6.926734
  N      -1.675518     -4.463597      7.045963
  C      -2.883536     -5.192579      6.692500
  C      -3.058020     -6.433945      7.580723
  C      -4.387543     -7.122223      7.355929
  F      -4.473877     -8.262860      8.186990
  H      -5.093720      1.236662      0.051426
  H      -5.734405      0.796943      1.659001
  H      -5.833100     -0.360203      0.312961
  H      -3.237997      0.644133      1.632406
  H      -3.291775     -0.464153      0.251579
  H      -4.629809     -1.952287      1.758222
  H      -1.975574     -1.738211      1.693583
  H      -2.795130     -1.480082      4.625495
  H      -2.258622     -0.126303      3.623571
  H      -0.080122     -1.372979      3.153438
  H      -0.329576     -0.827231      4.844946
  H      -7.734756     -0.495518      2.545944
  H      -7.489261     -0.379297      4.301510
  H      -9.131788     -0.238911      3.631766
  H      -9.018234     -2.631135      2.851295
  H      -8.849696     -2.490901      4.609548
  H      -6.392363     -2.614719      4.206131
  H      -7.722602     -4.670735      2.609606
  H      -8.880644     -4.772034      4.695218
  H      -7.773623     -6.146382      4.582331
  H      -6.159804     -4.948872      6.117422
  H      -7.344922     -3.627274      6.295610
  H       0.756482     -3.250508      7.036368
  H       1.695310     -4.692410      7.483376
  H       0.479903     -4.029510      8.614700
  H      -0.077190     -5.317863      5.878482
  H      -0.399030     -6.070503      7.451995
  H      -1.667592     -3.586319      6.519691
  H      -3.708935     -4.504522      6.924472
  H      -2.251393     -7.167145      7.432742
  H      -2.992865     -6.095268      8.624871
  H      -5.236701     -6.469346      7.610621
  H      -4.503727     -7.468121      6.317366
  N      -4.537555     -3.053473      5.072375
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807521043900
  N      -2.903210     -3.335917      2.644594
  C      -2.530721     -4.084234      1.440305
  C      -2.248103     -5.547433      1.758870
  N      -3.349943     -6.127493      2.535047
  C      -4.547234     -6.444515      1.749205
  C      -5.794620     -6.244433      2.601718
  N      -5.768302     -4.940027      3.264797
  Mo     -4.040710     -4.255693      4.009194
  N      -3.076175     -5.485598      5.239024
  C      -2.267616     -6.576792      4.685904
  C      -2.946383     -7.186751      3.465966
  H      -2.115258     -7.375671      5.429436
  H      -1.257345     -6.219703      4.415199
  H      -3.858725     -7.706400      3.792733
  H      -2.286650     -7.933052      2.981519
  H      -6.680388     -6.311693      1.944857
  H      -5.892862     -7.069586      3.334979
  H      -4.589119     -5.746507      0.900918
  H      -4.508763     -7.472885      1.339832
  H      -1.615328     -3.651466      0.999172
  H      -3.315782     -4.006395      0.660770
  H      -1.342186     -5.597616      2.379670
  H      -2.053252     -6.117368      0.829322
  C      -5.204260      0.420522      0.789986
  C      -3.844943     -0.145779      1.175083
  N      -3.988987     -1.242990      2.126186
  C      -2.720944     -1.893399      2.503778
  C      -2.155463     -1.221952      3.759902
  C      -0.696683     -1.497175      4.043489
  F      -0.484872     -2.826543      4.494264
  C      -8.173128     -0.758197      3.524258
  C      -8.347244     -2.266631      3.649325
  N      -7.061197     -2.935877      3.492144
  C      -7.111906     -4.391348      3.487906
  C      -7.815115     -5.055366      4.704674
  C      -7.223693     -4.698727      6.049448
  F      -7.888839     -5.434485      7.063841
  C       0.700566     -4.208347      7.547594
  C      -0.369517     -5.093066      6.918203
  N      -1.681229     -4.456650      7.044033
  C      -2.887867     -5.188771      6.692185
  C      -3.059886     -6.427918      7.584039
  C      -4.387833     -7.119949      7.361389
  F      -4.470465     -8.259592      8.194242
  H      -5.095793      1.245792      0.072072
  H      -5.734391      0.793939      1.677201
  H      -5.832529     -0.353959      0.323250
  H      -3.237592      0.645561      1.646733
  H      -3.291231     -0.454256      0.259099
  H      -4.626038     -1.953177      1.757824
  H      -1.974055     -1.742687      1.689328
  H      -2.782752     -1.486628      4.624426
  H      -2.249659     -0.131224      3.622786
  H      -0.073000     -1.371733      3.142611
  H      -0.317334     -0.837213      4.838476
  H      -7.744870     -0.496865      2.546639
  H      -7.490881     -0.380676      4.301052
  H      -9.136857     -0.241943      3.639431
  H      -9.023453     -2.634102      2.857326
  H      -8.848360     -2.493753      4.614925
  H      -6.392928     -2.615841      4.203278
  H      -7.724137     -4.670970      2.606497
  H      -8.880209     -4.774963      4.693170
  H      -7.773095     -6.148956      4.577280
  H      -6.157423     -4.952981      6.111441
  H      -7.343402     -3.632740      6.294515
  H       0.747265     -3.237342      7.031938
  H       1.691777     -4.678315      7.469732
  H       0.478483     -4.023493      8.608090
  H      -0.084613     -5.301675      5.868149
  H      -0.399381     -6.061930      7.439623
  H      -1.677603     -3.578216      6.519641
  H      -3.714305     -4.501560      6.922632
  H      -2.251582     -7.159847      7.438775
  H      -2.995527     -6.085605      8.627033
  H      -5.238488     -6.468972      7.615849
  H      -4.504117     -7.467824      6.323503
  N      -4.537619     -3.051966      5.067120
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807525926595
  N      -2.898814     -3.342668      2.642393
  C      -2.514986     -4.094791      1.444166
  C      -2.240504     -5.558123      1.768876
  N      -3.350744     -6.132861      2.536947
  C      -4.543607     -6.444726      1.742595
  C      -5.796951     -6.240962      2.585401
  N      -5.770200     -4.940079      3.255359
  Mo     -4.043054     -4.257788      4.003583
  N      -3.083979     -5.485913      5.239580
  C      -2.282034     -6.585618      4.693966
  C      -2.959114     -7.193023      3.471890
  H      -2.141404     -7.384382      5.439987
  H      -1.266727     -6.238931      4.428703
  H      -3.876911     -7.705365      3.794986
  H      -2.302367     -7.945028      2.992185
  H      -6.676923     -6.299384      1.919865
  H      -5.907362     -7.069257      3.313458
  H      -4.576119     -5.746608      0.893942
  H      -4.506525     -7.473053      1.332910
  H      -1.592983     -3.666420      1.012684
  H      -3.290869     -4.015194      0.655641
  H      -1.340141     -5.609635      2.397599
  H      -2.039221     -6.130778      0.842332
  C      -5.203416      0.430112      0.820046
  C      -3.842332     -0.138618      1.195213
  N      -3.982685     -1.247412      2.133383
  C      -2.713502     -1.900411      2.500809
  C      -2.137971     -1.232545      3.754540
  C      -0.676599     -1.507628      4.024761
  F      -0.457896     -2.841461      4.458174
  C      -8.182666     -0.762542      3.529070
  C      -8.352667     -2.271459      3.654156
  N      -7.066156     -2.937897      3.488758
  C      -7.114360     -4.393418      3.481382
  C      -7.814639     -5.061085      4.697813
  C      -7.220626     -4.707924      6.042287
  F      -7.882110     -5.448162      7.055877
  C       0.692011     -4.187115      7.531952
  C      -0.377588     -5.073400      6.903893
  N      -1.691577     -4.443560      7.039571
  C      -2.895787     -5.181540      6.691383
  C      -3.062887     -6.416521      7.589881
  C      -4.388824     -7.114195      7.372648
  F      -4.464938     -8.251770      8.209036
  H      -5.097543      1.264596      0.112462
  H      -5.732414      0.791271      1.712979
  H      -5.831318     -0.339367      0.344662
  H      -3.235217      0.647791      1.675292
  H      -3.290013     -0.435068      0.274400
  H      -4.619131     -1.954219      1.757502
  H      -1.971658     -1.751017      1.681471
  H      -2.758538     -1.500911      4.622770
  H      -2.233374     -0.141220      3.622816
  H      -0.060074     -1.369614      3.120770
  H      -0.293142     -0.855934      4.824628
  H      -7.762472     -0.499494      2.548420
  H      -7.495197     -0.384533      4.301030
  H      -9.146474     -0.248313      3.652301
  H      -9.032944     -2.639850      2.866089
  H      -8.847240     -2.500391      4.622689
  H      -6.394919     -2.618456      4.197415
  H      -7.727322     -4.672568      2.600380
  H      -8.879875     -4.781106      4.689006
  H      -7.772485     -6.154337      4.567555
  H      -6.153854     -4.961009      6.100663
  H      -7.341065     -3.642976      6.291464
  H       0.731214     -3.213354      7.020785
  H       1.684939     -4.651953      7.445743
  H       0.475332     -4.008454      8.594598
  H      -0.098110     -5.274977      5.851165
  H      -0.400302     -6.044874      7.420879
  H      -1.695293     -3.563878      6.517293
  H      -3.724165     -4.495946      6.919224
  H      -2.252409     -7.146777      7.448097
  H      -2.998294     -6.068054      8.630791
  H      -5.241312     -6.465826      7.627466
  H      -4.506393     -7.465732      6.336142
  N      -4.538066     -3.049904      5.057811
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807531240934
  N      -2.894829     -3.350722      2.640536
  C      -2.498069     -4.106594      1.449031
  C      -2.232204     -5.570040      1.780116
  N      -3.351852     -6.138998      2.538790
  C      -4.539386     -6.445587      1.734726
  C      -5.799596     -6.238123      2.566409
  N      -5.773096     -4.941195      3.243760
  Mo     -4.046843     -4.261107      3.997353
  N      -3.093207     -5.486674      5.240197
  C      -2.298542     -6.595598      4.702890
  C      -2.973665     -7.199964      3.478295
  H      -2.171395     -7.394324      5.451382
  H      -1.277863     -6.260135      4.444079
  H      -3.897472     -7.703896      3.797570
  H      -2.320514     -7.958487      3.003921
  H      -6.672773     -6.287556      1.891138
  H      -5.923052     -7.069862      3.288515
  H      -4.561495     -5.747410      0.885764
  H      -4.503319     -7.473938      1.324908
  H      -1.569376     -3.682293      1.028179
  H      -3.263954     -4.025766      0.650878
  H      -1.338121     -5.623209      2.417579
  H      -2.023900     -6.145545      0.856859
  C      -5.201439      0.443330      0.857989
  C      -3.838999     -0.129617      1.221700
  N      -3.976153     -1.252207      2.143761
  C      -2.705777     -1.908777      2.499182
  C      -2.118601     -1.246200      3.750577
  C      -0.653527     -1.518556      4.002716
  F      -0.423420     -2.858386      4.410283
  C      -8.193376     -0.768311      3.532541
  C      -8.359283     -2.277739      3.656779
  N      -7.072232     -2.941239      3.483187
  C      -7.117904     -4.396814      3.472509
  C      -7.815504     -5.068442      4.688203
  C      -7.219051     -4.719323      6.032561
  F      -7.877444     -5.463818      7.045077
  C       0.684261     -4.161561      7.509279
  C      -0.385579     -5.054373      6.891064
  N      -1.701199     -4.428917      7.031700
  C      -2.903675     -5.172838      6.690094
  C      -3.065078     -6.402248      7.597042
  C      -4.390492     -7.103849      7.388938
  F      -4.460046     -8.238205      8.230318
  H      -5.097510      1.288201      0.162538
  H      -5.728897      0.790829      1.757207
  H      -5.829701     -0.319520      0.372513
  H      -3.231540      0.650016      1.712256
  H      -3.288298     -0.411750      0.295376
  H      -4.611681     -1.954710      1.758292
  H      -1.969917     -1.760102      1.674240
  H      -2.729982     -1.522024      4.623007
  H      -2.217786     -0.154154      3.627734
  H      -0.046856     -1.361084      3.095215
  H      -0.265741     -0.878611      4.810004
  H      -7.781025     -0.502932      2.549196
  H      -7.501038     -0.390139      4.300099
  H      -9.157244     -0.256185      3.663808
  H      -9.043292     -2.646751      2.872245
  H      -8.847531     -2.508987      4.627934
  H      -6.398394     -2.622491      4.189752
  H      -7.731460     -4.675396      2.591771
  H      -8.880834     -4.788694      4.682321
  H      -7.773453     -6.161286      4.554507
  H      -6.151868     -4.971498      6.087761
  H      -7.339828     -3.655393      6.285930
  H       0.717573     -3.190042      6.993356
  H       1.678230     -4.623485      7.419576
  H       0.472814     -3.978684      8.572249
  H      -0.112094     -5.258568      5.837393
  H      -0.401482     -6.023672      7.412411
  H      -1.710825     -3.550373      6.507599
  H      -3.733627     -4.488318      6.915133
  H      -2.253841     -7.132088      7.457293
  H      -2.997264     -6.046807      8.635375
  H      -5.243264     -6.456493      7.645136
  H      -4.511770     -7.460067      6.354444
  N      -4.539414     -3.049213      5.048393
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807536676618
  N      -2.895621     -3.350952      2.642732
  C      -2.497961     -4.105977      1.450960
  C      -2.231911     -5.569605      1.781098
  N      -3.352236     -6.138866      2.538692
  C      -4.539192     -6.445353      1.733750
  C      -5.800046     -6.238251      2.564708
  N      -5.774109     -4.941735      3.242437
  Mo     -4.048275     -4.262242      3.998337
  N      -3.094142     -5.487701      5.240571
  C      -2.299709     -6.596733      4.703064
  C      -2.974875     -7.200188      3.478118
  H      -2.173721     -7.395890      5.451216
  H      -1.278953     -6.261128      4.444958
  H      -3.899056     -7.703376      3.797500
  H      -2.322335     -7.959161      3.003622
  H      -6.672727     -6.288051      1.888788
  H      -5.923479     -7.070343      3.286379
  H      -4.560654     -5.747047      0.884921
  H      -4.502770     -7.473760      1.324089
  H      -1.569788     -3.680505      1.030299
  H      -3.264113     -4.025641      0.653020
  H      -1.338096     -5.623613      2.418820
  H      -2.023501     -6.144471      0.857483
  C      -5.199251      0.444958      0.858962
  C      -3.838013     -0.130972      1.222411
  N      -3.976721     -1.251690      2.146445
  C      -2.706582     -1.908916      2.502478
  C      -2.119943     -1.247052      3.754510
  C      -0.653648     -1.515010      4.003720
  F      -0.417517     -2.856103      4.403596
  C      -8.193366     -0.768355      3.532566
  C      -8.359806     -2.277846      3.654629
  N      -7.072577     -2.941513      3.482144
  C      -7.118844     -4.397090      3.470522
  C      -7.817725     -5.069461      4.684979
  C      -7.221337     -4.723072      6.030040
  F      -7.881285     -5.467785      7.041332
  C       0.686851     -4.159312      7.501390
  C      -0.384125     -5.057780      6.893653
  N      -1.698919     -4.429425      7.028538
  C      -2.902480     -5.172873      6.690094
  C      -3.063199     -6.401391      7.598145
  C      -4.390834     -7.100140      7.394163
  F      -4.460866     -8.233587      8.236701
  H      -5.093632      1.287683      0.161162
  H      -5.724758      0.796298      1.757794
  H      -5.830189     -0.317370      0.376087
  H      -3.228018      0.647757      1.711318
  H      -3.288840     -0.415840      0.295994
  H      -4.612843     -1.954546      1.762553
  H      -1.970701     -1.759227      1.677732
  H      -2.729695     -1.526997      4.626791
  H      -2.223100     -0.155072      3.634714
  H      -0.048960     -1.350273      3.096184
  H      -0.267309     -0.877650      4.813736
  H      -7.779797     -0.501585      2.550135
  H      -7.502066     -0.391271      4.301610
  H      -9.157288     -0.256181      3.663309
  H      -9.042621     -2.645794      2.868549
  H      -8.849508     -2.510204      4.624745
  H      -6.399940     -2.623488      4.190207
  H      -7.731876     -4.674832      2.589115
  H      -8.882693     -4.788299      4.679455
  H      -7.777148     -6.162145      4.549517
  H      -6.154482     -4.976656      6.085681
  H      -7.340632     -3.659258      6.284696
  H       0.722158     -3.193724      6.974590
  H       1.680007     -4.624025      7.417193
  H       0.475420     -3.964101      8.562181
  H      -0.111508     -5.273687      5.842063
  H      -0.400464     -6.021215      7.425659
  H      -1.706663     -3.553432      6.500180
  H      -3.731802     -4.487693      6.915572
  H      -2.254178     -7.133175      7.455802
  H      -2.991299     -6.046000      8.636241
  H      -5.241401     -6.450560      7.651987
  H      -4.515151     -7.456987      6.360228
  N      -4.539449     -3.051033      5.051083
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807543236338
  N      -2.893909     -3.352707      2.644017
  C      -2.495637     -4.107132      1.452216
  C      -2.230992     -5.571173      1.781763
  N      -3.352614     -6.139152      2.538546
  C      -4.539291     -6.444714      1.732870
  C      -5.800211     -6.237317      2.563756
  N      -5.774295     -4.940826      3.241057
  Mo     -4.048418     -4.262967      3.998967
  N      -3.096397     -5.489365      5.241204
  C      -2.302397     -6.599058      4.704101
  C      -2.977066     -7.201029      3.478103
  H      -2.178783     -7.398820      5.451932
  H      -1.281144     -6.263924      4.447608
  H      -3.901847     -7.703375      3.797016
  H      -2.325057     -7.960582      3.003799
  H      -6.672862     -6.288330      1.887876
  H      -5.922871     -7.069310      3.285642
  H      -4.560154     -5.745893      0.884473
  H      -4.503116     -7.473083      1.323115
  H      -1.567479     -3.681207      1.032094
  H      -3.261633     -4.026782      0.654075
  H      -1.337590     -5.627037      2.419891
  H      -2.023207     -6.145998      0.858050
  C      -5.197927      0.443984      0.860095
  C      -3.837323     -0.134271      1.222315
  N      -3.976373     -1.253212      2.148209
  C      -2.705765     -1.910443      2.503912
  C      -2.118515     -1.247826      3.755333
  C      -0.651071     -1.512106      4.001180
  F      -0.410399     -2.852356      4.400921
  C      -8.190483     -0.766532      3.537862
  C      -8.358432     -2.276124      3.655239
  N      -7.071321     -2.940423      3.482725
  C      -7.118835     -4.396004      3.468613
  C      -7.819387     -5.070467      4.680991
  C      -7.223309     -4.728040      6.027179
  F      -7.885414     -5.473123      7.036658
  C       0.683901     -4.153705      7.498770
  C      -0.385943     -5.052506      6.889898
  N      -1.701950     -4.427350      7.027114
  C      -2.904286     -5.173600      6.690613
  C      -3.061743     -6.402083      7.599044
  C      -4.389951     -7.100761      7.398254
  F      -4.458217     -8.234191      8.240902
  H      -5.091603      1.284394      0.159590
  H      -5.720819      0.799299      1.758825
  H      -5.831687     -0.318152      0.380570
  H      -3.224947      0.643926      1.709123
  H      -3.290325     -0.421396      0.295284
  H      -4.613208     -1.956632      1.766498
  H      -1.970854     -1.759826      1.678436
  H      -2.726174     -1.530452      4.628209
  H      -2.225430     -0.156101      3.637219
  H      -0.049265     -1.346377      3.091908
  H      -0.264223     -0.872974      4.809555
  H      -7.775067     -0.497091      2.557005
  H      -7.500481     -0.392027      4.309311
  H      -9.154330     -0.254108      3.668244
  H      -9.040259     -2.641259      2.866983
  H      -8.849631     -2.510973      4.623906
  H      -6.399633     -2.624191      4.192577
  H      -7.731365     -4.671575      2.586081
  H      -8.884073     -4.788324      4.675947
  H      -7.779804     -6.162813      4.542590
  H      -6.156906     -4.983638      6.083273
  H      -7.340762     -3.664391      6.283533
  H       0.717240     -3.186074      6.975766
  H       1.677823     -4.616299      7.411703
  H       0.473390     -3.962913      8.560576
  H      -0.114175     -5.265185      5.837349
  H      -0.400128     -6.017287      7.419285
  H      -1.713251     -3.551038      6.499410
  H      -3.734677     -4.489893      6.916929
  H      -2.253084     -7.133669      7.453734
  H      -2.987066     -6.047326      8.637141
  H      -5.239822     -6.451009      7.658082
  H      -4.516520     -7.457501      6.364506
  N      -4.537047     -3.051793      5.053292
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807548432531
  N      -2.893644     -3.352837      2.644587
  C      -2.497803     -4.105807      1.451140
  C      -2.232219     -5.570042      1.779021
  N      -3.352580     -6.138151      2.537587
  C      -4.540287     -6.444304      1.733580
  C      -5.799845     -6.237715      2.566849
  N      -5.774025     -4.940279      3.242266
  Mo     -4.047865     -4.263245      4.000184
  N      -3.095736     -5.490299      5.241140
  C      -2.300414     -6.598510      4.702505
  C      -2.975274     -7.200134      3.476364
  H      -2.175237     -7.398705      5.449566
  H      -1.279986     -6.261273      4.445523
  H      -3.899139     -7.703762      3.795851
  H      -2.322791     -7.958754      3.001215
  H      -6.673965     -6.291471      1.893135
  H      -5.919246     -7.069102      3.289994
  H      -4.563235     -5.744990      0.885649
  H      -4.503829     -7.472545      1.323563
  H      -1.570937     -3.678867      1.029231
  H      -3.265635     -4.025527      0.654721
  H      -1.337651     -5.626696      2.415460
  H      -2.026522     -6.144403      0.854587
  C      -5.198520      0.441189      0.855997
  C      -3.838253     -0.137525      1.219021
  N      -3.977692     -1.254069      2.147549
  C      -2.706693     -1.910376      2.504847
  C      -2.121245     -1.246955      3.756650
  C      -0.653884     -1.510112      4.003723
  F      -0.413404     -2.849100      4.407896
  C      -8.186304     -0.764404      3.539175
  C      -8.356426     -2.273883      3.654071
  N      -7.069561     -2.939376      3.483738
  C      -7.118289     -4.394967      3.469157
  C      -7.820071     -5.069631      4.680775
  C      -7.224765     -4.727407      6.027398
  F      -7.888571     -5.471020      7.036736
  C       0.683319     -4.154436      7.502349
  C      -0.385292     -5.052837      6.891096
  N      -1.701642     -4.428415      7.027181
  C      -2.903512     -5.175299      6.690856
  C      -3.060092     -6.404629      7.598180
  C      -4.388828     -7.102339      7.397586
  F      -4.457547     -8.236329      8.239372
  H      -5.091954      1.278891      0.152290
  H      -5.720151      0.800500      1.753844
  H      -5.833698     -0.321915      0.379861
  H      -3.224947      0.641362      1.703537
  H      -3.292156     -0.427186      0.292274
  H      -4.614469     -1.958481      1.767539
  H      -1.971241     -1.759063      1.679996
  H      -2.729333     -1.530188      4.629014
  H      -2.229558     -0.155409      3.638429
  H      -0.051752     -1.347548      3.094105
  H      -0.267350     -0.868183      4.810028
  H      -7.767064     -0.494226      2.560156
  H      -7.498795     -0.391369      4.313517
  H      -9.150155     -0.251195      3.666464
  H      -9.036589     -2.637150      2.863515
  H      -8.850290     -2.509592      4.621138
  H      -6.399006     -2.623761      4.194932
  H      -7.730686     -4.669353      2.586115
  H      -8.884772     -4.787634      4.675349
  H      -7.780221     -6.161902      4.541885
  H      -6.158683     -4.984063      6.084646
  H      -7.341432     -3.663423      6.282805
  H       0.717095     -3.185954      6.981076
  H       1.677553     -4.616528      7.415910
  H       0.471388     -3.965636      8.564262
  H      -0.111746     -5.264449      5.838669
  H      -0.400348     -6.018379      7.419029
  H      -1.713507     -3.552069      6.499562
  H      -3.734279     -4.492234      6.917855
  H      -2.251703     -7.136037      7.450636
  H      -2.984418     -6.051487      8.636719
  H      -5.238122     -6.452079      7.658254
  H      -4.516281     -7.457986      6.363558
  N      -4.534078     -3.052525      5.056403
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807556174317
  N      -2.892561     -3.355134      2.643079
  C      -2.497809     -4.107554      1.449113
  C      -2.232850     -5.571894      1.777013
  N      -3.353040     -6.138542      2.536829
  C      -4.541222     -6.444837      1.733474
  C      -5.800117     -6.237987      2.567718
  N      -5.774335     -4.939567      3.241367
  Mo     -4.048014     -4.263574      3.999410
  N      -3.096758     -5.490317      5.241000
  C      -2.301027     -6.598506      4.702410
  C      -2.975727     -7.200117      3.476027
  H      -2.175869     -7.398858      5.449313
  H      -1.280655     -6.260894      4.445647
  H      -3.899412     -7.703933      3.795708
  H      -2.323032     -7.958890      3.001394
  H      -6.674989     -6.293520      1.895165
  H      -5.918113     -7.068789      3.291794
  H      -4.565060     -5.745242      0.885783
  H      -4.504714     -7.472993      1.323316
  H      -1.570869     -3.680956      1.026967
  H      -3.265691     -4.026864      0.652736
  H      -1.337887     -5.629140      2.412882
  H      -2.028496     -6.146906      0.852718
  C      -5.197551      0.442163      0.859660
  C      -3.837188     -0.137938      1.220478
  N      -3.976421     -1.255842      2.147248
  C      -2.705062     -1.912472      2.503552
  C      -2.118743     -1.249252      3.755022
  C      -0.651277     -1.512655      4.000864
  F      -0.411350     -2.851263      4.406607
  C      -8.184973     -0.763807      3.543531
  C      -8.356251     -2.273385      3.654572
  N      -7.069354     -2.939097      3.485067
  C      -7.118485     -4.394632      3.468500
  C      -7.820481     -5.070874      4.679226
  C      -7.225739     -4.728655      6.026158
  F      -7.890108     -5.471667      7.035425
  C       0.679476     -4.148545      7.504350
  C      -0.387269     -5.047605      6.891004
  N      -1.704662     -4.425729      7.027123
  C      -2.905090     -5.174731      6.690870
  C      -3.059453     -6.404633      7.597847
  C      -4.387452     -7.103658      7.397294
  F      -4.455061     -8.238017      8.238558
  H      -5.091557      1.279881      0.155878
  H      -5.717456      0.801875      1.758339
  H      -5.834229     -0.320286      0.384482
  H      -3.223099      0.640021      1.705422
  H      -3.292382     -0.426188      0.292553
  H      -4.612857     -1.959790      1.765831
  H      -1.970012     -1.761536      1.678341
  H      -2.725980     -1.532806      4.627824
  H      -2.227434     -0.157703      3.637200
  H      -0.049766     -1.351837      3.090530
  H      -0.263773     -0.869804      4.805997
  H      -7.761984     -0.491888      2.566622
  H      -7.500181     -0.392479      4.321041
  H      -9.149180     -0.250575      3.668087
  H      -9.034948     -2.634409      2.861736
  H      -8.852171     -2.511241      4.620044
  H      -6.399459     -2.624290      4.197207
  H      -7.731050     -4.667230      2.584974
  H      -8.885510     -4.790236      4.673822
  H      -7.779092     -6.162963      4.539351
  H      -6.159773     -4.985628      6.083929
  H      -7.342501     -3.664485      6.280831
  H       0.711962     -3.179155      6.984822
  H       1.674623     -4.608673      7.417896
  H       0.466568     -3.962196      8.566533
  H      -0.112275     -5.257619      5.838497
  H      -0.401888     -6.014165      7.417121
  H      -1.718565     -3.548809      6.500498
  H      -3.737064     -4.493062      6.917941
  H      -2.249902     -7.134442      7.448928
  H      -2.983961     -6.052243      8.636614
  H      -5.237308     -6.454158      7.658290
  H      -4.515176     -7.458716      6.363078
  N      -4.529755     -3.051447      5.056368
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807564651741
  N      -2.892819     -3.355472      2.640884
  C      -2.502733     -4.106899      1.444864
  C      -2.235916     -5.571107      1.771790
  N      -3.353058     -6.137838      2.535891
  C      -4.543298     -6.446152      1.736158
  C      -5.799737     -6.239745      2.574190
  N      -5.773971     -4.938979      3.243753
  Mo     -4.047320     -4.262573      3.999512
  N      -3.094880     -5.489061      5.240346
  C      -2.296450     -6.594536      4.699923
  C      -2.971474     -7.198206      3.474643
  H      -2.166714     -7.394586      5.446366
  H      -1.277755     -6.253331      4.441092
  H      -3.893122     -7.704813      3.795762
  H      -2.317196     -7.955222      2.999382
  H      -6.677188     -6.298992      1.905339
  H      -5.913356     -7.068738      3.301029
  H      -4.570779     -5.746800      0.888362
  H      -4.506528     -7.474351      1.326216
  H      -1.577261     -3.680082      1.019570
  H      -3.273186     -4.026060      0.650997
  H      -1.338705     -5.627598      2.404576
  H      -2.034649     -6.146426      0.847024
  C      -5.197559      0.441716      0.856662
  C      -3.836985     -0.138450      1.216788
  N      -3.976186     -1.256023      2.143996
  C      -2.704991     -1.912538      2.501204
  C      -2.119590     -1.248690      3.752631
  C      -0.653175     -1.514875      4.001908
  F      -0.418281     -2.852221      4.414975
  C      -8.182766     -0.762698      3.545726
  C      -8.355291     -2.272336      3.654078
  N      -7.068332     -2.938535      3.487661
  C      -7.117961     -4.393937      3.470394
  C      -7.820297     -5.070282      4.680976
  C      -7.226357     -4.725795      6.027764
  F      -7.890797     -5.467378      7.037901
  C       0.677380     -4.149027      7.512854
  C      -0.387592     -5.048033      6.896294
  N      -1.705365     -4.426693      7.030016
  C      -2.904856     -5.175652      6.690965
  C      -3.059692     -6.407627      7.595331
  C      -4.386394     -7.107804      7.390702
  F      -4.455106     -8.243166      8.230382
  H      -5.092388      1.278580      0.151745
  H      -5.716338      0.802656      1.755541
  H      -5.835049     -0.321170      0.383291
  H      -3.222645      0.639797      1.700902
  H      -3.292914     -0.426993      0.288537
  H      -4.612480     -1.959902      1.762266
  H      -1.969111     -1.762435      1.676684
  H      -2.728384     -1.529369      4.625228
  H      -2.226023     -0.157160      3.632307
  H      -0.049262     -1.360630      3.092054
  H      -0.265313     -0.869345      4.804743
  H      -7.754080     -0.490181      2.571440
  H      -7.502086     -0.392328      4.327272
  H      -9.147515     -0.249273      3.665168
  H      -9.031613     -2.631744      2.858483
  H      -8.854644     -2.511387      4.617520
  H      -6.399391     -2.623658      4.200557
  H      -7.730400     -4.665591      2.586496
  H      -8.885706     -4.791199      4.674766
  H      -7.777090     -6.162394      4.541906
  H      -6.160360     -4.982493      6.086245
  H      -7.343817     -3.661222      6.280371
  H       0.710147     -3.179375      6.993822
  H       1.673090     -4.608308      7.428567
  H       0.461951     -3.963539      8.574689
  H      -0.109548     -5.257762      5.844475
  H      -0.403654     -6.015121      7.421519
  H      -1.718523     -3.549106      6.504433
  H      -3.737580     -4.494870      6.918064
  H      -2.248593     -7.135655      7.446365
  H      -2.986985     -6.057259      8.634977
  H      -5.237466     -6.459267      7.650251
  H      -4.511822     -7.461535      6.355756
  N      -4.523998     -3.048738      5.057129
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807572914220
  N      -2.892927     -3.356620      2.637029
  C      -2.506402     -4.108443      1.440142
  C      -2.238382     -5.572271      1.767696
  N      -3.353040     -6.138494      2.535671
  C      -4.545003     -6.448745      1.739118
  C      -5.799550     -6.241981      2.579762
  N      -5.773924     -4.938963      3.245528
  Mo     -4.047020     -4.261026      3.998038
  N      -3.093656     -5.486629      5.239336
  C      -2.292835     -6.590104      4.698541
  C      -2.967795     -7.197097      3.474859
  H      -2.158903     -7.389160      5.445355
  H      -1.275513     -6.246149      4.437713
  H      -3.887704     -7.706022      3.797293
  H      -2.311874     -7.952740      2.999682
  H      -6.678878     -6.303812      1.913606
  H      -5.910330     -7.068954      3.309287
  H      -4.574995     -5.750331      0.890615
  H      -4.508391     -7.477254      1.329969
  H      -1.581713     -3.682271      1.012367
  H      -3.278590     -4.027638      0.648000
  H      -1.339395     -5.627227      2.398087
  H      -2.039366     -6.148687      0.843122
  C      -5.197176      0.445151      0.860813
  C      -3.835874     -0.135152      1.217927
  N      -3.974157     -1.255996      2.141485
  C      -2.703310     -1.913605      2.496641
  C      -2.115448     -1.249967      3.746954
  C      -0.649972     -1.520867      3.997202
  F      -0.420603     -2.857814      4.414783
  C      -8.183989     -0.763419      3.547467
  C      -8.356062     -2.273250      3.654365
  N      -7.068833     -2.938974      3.489528
  C      -7.118008     -4.394205      3.471838
  C      -7.819869     -5.070641      4.682698
  C      -7.226024     -4.723710      6.028917
  F      -7.888677     -5.465354      7.040113
  C       0.673228     -4.145972      7.520303
  C      -0.389869     -5.046272      6.902048
  N      -1.708296     -4.425826      7.033562
  C      -2.906425     -5.175033      6.690653
  C      -3.062171     -6.408692      7.592869
  C      -4.386476     -7.111723      7.382964
  F      -4.455732     -8.247667      8.221728
  H      -5.093388      1.284676      0.158876
  H      -5.715514      0.802327      1.761497
  H      -5.834427     -0.316604      0.385332
  H      -3.221968      0.641991      1.704314
  H      -3.292087     -0.420155      0.288423
  H      -4.610469     -1.958395      1.757125
  H      -1.967972     -1.765210      1.671340
  H      -2.724635     -1.526670      4.620491
  H      -2.217859     -0.158282      3.624221
  H      -0.044842     -1.371762      3.087314
  H      -0.260021     -0.874613      4.798460
  H      -7.751826     -0.490506      2.574792
  H      -7.506123     -0.393125      4.331500
  H      -9.149388     -0.250513      3.663645
  H      -9.031049     -2.632153      2.857403
  H      -8.857131     -2.513231      4.616747
  H      -6.399853     -2.623381      4.201962
  H      -7.730099     -4.665936      2.587750
  H      -8.885645     -4.793005      4.675990
  H      -7.775070     -6.162820      4.544793
  H      -6.159612     -4.978927      6.086891
  H      -7.345049     -3.659068      6.280385
  H       0.705228     -3.176706      7.000378
  H       1.669695     -4.603895      7.438028
  H       0.455831     -3.959866      8.581607
  H      -0.109664     -5.256293      5.850932
  H      -0.405940     -6.013168      7.427739
  H      -1.720576     -3.547613      6.508975
  H      -3.740234     -4.495340      6.916873
  H      -2.248714     -7.134518      7.446138
  H      -2.993983     -6.059189      8.633140
  H      -5.239877     -6.465146      7.639702
  H      -4.507719     -7.465187      6.347446
  N      -4.517973     -3.043699      5.054556
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807578990776
  N      -2.894425     -3.355291      2.633965
  C      -2.513377     -4.107397      1.435354
  C      -2.242063     -5.570689      1.762514
  N      -3.352552     -6.138145      2.535559
  C      -4.547028     -6.451398      1.743898
  C      -5.798667     -6.245049      2.588803
  N      -5.773407     -4.939486      3.250033
  Mo     -4.046109     -4.258574      3.997837
  N      -3.090501     -5.483956      5.238033
  C      -2.285803     -6.583597      4.695618
  C      -2.960974     -7.194890      3.474278
  H      -2.144960     -7.381267      5.442673
  H      -1.271023     -6.234546      4.431414
  H      -3.878013     -7.707603      3.798823
  H      -2.302848     -7.947783      2.997834
  H      -6.680665     -6.310738      1.926573
  H      -5.904437     -7.069428      3.321909
  H      -4.581015     -5.754373      0.894410
  H      -4.510556     -7.480450      1.336069
  H      -1.591193     -3.680622      1.002790
  H      -3.289618     -4.027647      0.647158
  H      -1.340278     -5.623555      2.389046
  H      -2.046079     -6.147422      0.837474
  C      -5.196954      0.447115      0.857392
  C      -3.835421     -0.132282      1.214810
  N      -3.973710     -1.254088      2.137412
  C      -2.703621     -1.912388      2.492614
  C      -2.114889     -1.247919      3.742033
  C      -0.650990     -1.524100      3.996179
  F      -0.428672     -2.859576      4.422350
  C      -8.184251     -0.763803      3.546414
  C      -8.355957     -2.273676      3.653986
  N      -7.068605     -2.939325      3.491430
  C      -7.117574     -4.394417      3.475184
  C      -7.819446     -5.069316      4.686846
  C      -7.225702     -4.719627      6.032346
  F      -7.886192     -5.461716      7.044641
  C       0.671588     -4.149539      7.531035
  C      -0.390266     -5.050153      6.910680
  N      -1.708666     -4.428602      7.038377
  C      -2.906326     -5.176185      6.690340
  C      -3.064924     -6.412157      7.589019
  C      -4.387328     -7.116670      7.372376
  F      -4.458608     -8.253619      8.209652
  H      -5.093333      1.288276      0.157406
  H      -5.716592      0.801695      1.758385
  H      -5.832818     -0.314383      0.379656
  H      -3.222559      0.644879      1.702486
  H      -3.290492     -0.416228      0.285662
  H      -4.610392     -1.955736      1.752344
  H      -1.968010     -1.765410      1.667218
  H      -2.726228     -1.519072      4.615797
  H      -2.212286     -0.156202      3.615374
  H      -0.043355     -1.383032      3.086679
  H      -0.259472     -0.875184      4.794494
  H      -7.749774     -0.491591      2.574549
  H      -7.508293     -0.392831      4.331802
  H      -9.150013     -0.251063      3.660002
  H      -9.029880     -2.633151      2.856362
  H      -8.858536     -2.513052      4.615799
  H      -6.399604     -2.622442      4.203195
  H      -7.728968     -4.667603      2.591075
  H      -8.885321     -4.792029      4.679229
  H      -7.774250     -6.161734      4.551122
  H      -6.158705     -4.972676      6.089772
  H      -7.346616     -3.655024      6.282970
  H       0.704762     -3.180857      7.009958
  H       1.668162     -4.607696      7.451729
  H       0.451517     -3.961906      8.591485
  H      -0.107550     -5.261015      5.860513
  H      -0.407454     -6.016395      7.437545
  H      -1.717925     -3.550167      6.514081
  H      -3.740470     -4.496869      6.916196
  H      -2.250051     -7.136903      7.444792
  H      -3.001472     -6.064455      8.630240
  H      -5.242728     -6.471601      7.626068
  H      -4.503416     -7.469432      6.336062
  N      -4.513651     -3.038751      5.053210
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807582218709
  N      -2.895579     -3.354570      2.631710
  C      -2.517685     -4.107373      1.432334
  C      -2.244139     -5.570203      1.759586
  N      -3.352144     -6.138518      2.535588
  C      -4.548133     -6.453775      1.747083
  C      -5.798050     -6.247586      2.594499
  N      -5.773289     -4.940533      3.252913
  Mo     -4.045670     -4.257036      3.997246
  N      -3.088795     -5.482329      5.236850
  C      -2.281452     -6.579612      4.693941
  C      -2.956601     -7.193978      3.474225
  H      -2.136260     -7.375994      5.441526
  H      -1.268393     -6.227140      4.427544
  H      -3.871866     -7.708893      3.800234
  H      -2.297200     -7.945166      2.996903
  H      -6.681458     -6.315952      1.934446
  H      -5.900527     -7.070218      3.329971
  H      -4.584433     -5.758017      0.896667
  H      -4.511936     -7.483414      1.340627
  H      -1.597447     -3.679914      0.996435
  H      -3.296846     -4.029021      0.646938
  H      -1.340709     -5.621740      2.383820
  H      -2.049871     -6.147163      0.834311
  C      -5.196470      0.450483      0.858341
  C      -3.834877     -0.128372      1.216150
  N      -3.973267     -1.252722      2.135723
  C      -2.703589     -1.911980      2.489731
  C      -2.112849     -1.247454      3.738207
  C      -0.649797     -1.527409      3.993140
  F      -0.431512     -2.862033      4.423946
  C      -8.185502     -0.765002      3.543554
  C      -8.356487     -2.274813      3.653312
  N      -7.069075     -2.940280      3.491293
  C      -7.117615     -4.395339      3.477146
  C      -7.819293     -5.068576      4.689741
  C      -7.225277     -4.717041      6.034552
  F      -7.883151     -5.460445      7.047641
  C       0.669971     -4.150894      7.537280
  C      -0.390970     -5.052145      6.916104
  N      -1.709420     -4.429835      7.040789
  C      -2.906780     -5.176611      6.689693
  C      -3.067185     -6.413551      7.586606
  C      -4.388561     -7.118899      7.366254
  F      -4.460762     -8.256401      8.202845
  H      -5.092389      1.294614      0.162015
  H      -5.718330      0.800712      1.759745
  H      -5.830330     -0.309887      0.376160
  H      -3.223499      0.648031      1.706889
  H      -3.288114     -0.409548      0.287233
  H      -4.609971     -1.953315      1.748799
  H      -1.968559     -1.765800      1.663521
  H      -2.725018     -1.515317      4.612421
  H      -2.206789     -0.155639      3.609847
  H      -0.041802     -1.391054      3.083148
  H      -0.256182     -0.877028      4.789208
  H      -7.751832     -0.493826      2.571037
  H      -7.509174     -0.392856      4.328095
  H      -9.151312     -0.252421      3.657317
  H      -9.030644     -2.635689      2.856501
  H      -8.858700     -2.512862      4.615670
  H      -6.399577     -2.622086      4.202007
  H      -7.728550     -4.670486      2.593318
  H      -8.885146     -4.791150      4.681707
  H      -7.774329     -6.161217      4.555811
  H      -6.157581     -4.967454      6.091073
  H      -7.348273     -3.652697      6.285259
  H       0.704326     -3.182813      7.015113
  H       1.666508     -4.609506      7.460215
  H       0.447992     -3.961662      8.597030
  H      -0.106809     -5.263817      5.866566
  H      -0.408540     -6.017559      7.444378
  H      -1.716648     -3.551705      6.515956
  H      -3.741119     -4.497490      6.915231
  H      -2.251806     -7.138124      7.444239
  H      -3.006332     -6.066603      8.628267
  H      -5.245158     -6.474849      7.618300
  H      -4.501402     -7.471495      6.329551
  N      -4.511840     -3.035524      5.051372
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.807583289463
  N      -2.896742     -3.353675      2.630603
  C      -2.521637     -4.106674      1.430288
  C      -2.245970     -5.569189      1.757079
  N      -3.351898     -6.138487      2.535352
  C      -4.549127     -6.455374      1.749450
  C      -5.797545     -6.249492      2.599169
  N      -5.773202     -4.941332      3.255306
  Mo     -4.045269     -4.256117      3.997301
  N      -3.087448     -5.481658      5.236013
  C      -2.277894     -6.576901      4.692327
  C      -2.953167     -7.193141      3.473663
  H      -2.129314     -7.372414      5.440130
  H      -1.266328     -6.221404      4.424231
  H      -3.867016     -7.709743      3.800931
  H      -2.292967     -7.942977      2.995365
  H      -6.682167     -6.320517      1.941062
  H      -5.896832     -7.070840      3.336485
  H      -4.587578     -5.760510      0.898416
  H      -4.513072     -7.485482      1.344116
  H      -1.603402     -3.678134      0.991364
  H      -3.303578     -4.029720      0.647553
  H      -1.341175     -5.620057      2.379372
  H      -2.053203     -6.145963      0.831369
  C      -5.195431      0.452377      0.856514
  C      -3.834185     -0.126023      1.216271
  N      -3.973418     -1.251499      2.134318
  C      -2.704069     -1.911364      2.488443
  C      -2.112812     -1.246681      3.736612
  C      -0.650382     -1.528765      3.992554
  F      -0.434621     -2.862435      4.427431
  C      -8.185588     -0.765577      3.540896
  C      -8.356429     -2.275236      3.652752
  N      -7.069061     -2.940868      3.491135
  C      -7.117564     -4.395957      3.478808
  C      -7.819349     -5.067744      4.692072
  C      -7.225309     -4.715043      6.036512
  F      -7.881156     -5.459776      7.049976
  C       0.669289     -4.152758      7.541942
  C      -0.390996     -5.054095      6.919790
  N      -1.709448     -4.431237      7.042143
  C      -2.906692     -5.177497      6.689233
  C      -3.068037     -6.415229      7.584734
  C      -4.389152     -7.120523      7.362410
  F      -4.461853     -8.258806      8.198035
  H      -5.090249      1.298101      0.162289
  H      -5.719677      0.800282      1.757417
  H      -5.827510     -0.307393      0.371054
  H      -3.224175      0.650151      1.709070
  H      -3.285455     -0.405932      0.288123
  H      -4.609935     -1.951614      1.746245
  H      -1.969048     -1.765435      1.662075
  H      -2.726001     -1.512705      4.610686
  H      -2.204779     -0.154831      3.607323
  H      -0.042099     -1.396184      3.082187
  H      -0.255598     -0.876649      4.786603
  H      -7.753135     -0.495380      2.567582
  H      -7.508451     -0.392510      4.324304
  H      -9.151265     -0.252875      3.655283
  H      -9.030874     -2.637287      2.856714
  H      -8.858253     -2.511909      4.615649
  H      -6.399407     -2.621895      4.201386
  H      -7.728334     -4.672467      2.595264
  H      -8.885156     -4.790130      4.683668
  H      -7.774630     -6.160550      4.559392
  H      -6.157023     -4.963080      6.092490
  H      -7.350281     -3.650970      6.287463
  H       0.705129     -3.184908      7.019488
  H       1.665673     -4.612023      7.466671
  H       0.445652     -3.962797      8.601217
  H      -0.105539     -5.266182      5.870683
  H      -0.409229     -6.019086      7.448714
  H      -1.715377     -3.553366      6.516874
  H      -3.741086     -4.498520      6.915002
  H      -2.252732     -7.139964      7.442659
  H      -3.008146     -6.069344      8.626816
  H      -5.246196     -6.477017      7.614244
  H      -4.500531     -7.472393      6.325317
  N      -4.511368     -3.034190      5.050959
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5661766-2xpX/orca E -5652.786211501328
  N      -2.897415     -3.353592      2.629812
  C      -2.524010     -4.106675      1.428909
  C      -2.247093     -5.568988      1.755447
  N      -3.351862     -6.138745      2.535045
  C      -4.549801     -6.456670      1.750687
  C      -5.797358     -6.250829      2.601769
  N      -5.773275     -4.941945      3.256340
  Mo     -4.045121     -4.255896      3.997167
  N      -3.086923     -5.481498      5.235478
  C      -2.276041     -6.575641      4.691417
  C      -2.951430     -7.192847      3.473304
  H      -2.125639     -7.370616      5.439376
  H      -1.265356     -6.218358      4.422381
  H      -3.864528     -7.710230      3.801412
  H      -2.290915     -7.942104      2.994556
  H      -6.682690     -6.323723      1.944841
  H      -5.894651     -7.071404      3.340212
  H      -4.589580     -5.762406      0.899236
  H      -4.513813     -7.487112      1.346182
  H      -1.607056     -3.677406      0.988109
  H      -3.307658     -4.030711      0.647800
  H      -1.341530     -5.619619      2.376636
  H      -2.055239     -6.145662      0.829482
  C      -5.194422      0.454322      0.857066
  C      -3.833432     -0.124010      1.217948
  N      -3.973348     -1.251037      2.133923
  C      -2.704119     -1.911472      2.487769
  C      -2.112306     -1.247129      3.735862
  C      -0.650083     -1.530321      3.991582
  F      -0.435354     -2.863621      4.427962
  C      -8.185727     -0.766119      3.538574
  C      -8.356471     -2.275636      3.652248
  N      -7.069125     -2.941395      3.490644
  C      -7.117624     -4.396544      3.479494
  C      -7.819441     -5.067433      4.693222
  C      -7.225401     -4.713927      6.037439
  F      -7.879516     -5.459888      7.051120
  C       0.668440     -4.152603      7.544151
  C      -0.391261     -5.054208      6.921521
  N      -1.709841     -4.431382      7.042431
  C      -2.906854     -5.177803      6.688840
  C      -3.068298     -6.415834      7.583830
  C      -4.389375     -7.121067      7.360909
  F      -4.461978     -8.259964      8.195791
  H      -5.088452      1.301608      0.164863
  H      -5.720436      0.800047      1.757765
  H      -5.825215     -0.304691      0.368752
  H      -3.224526      0.651684      1.712840
  H      -3.283277     -0.402165      0.290106
  H      -4.609413     -1.950614      1.744139
  H      -1.969233     -1.765631      1.661213
  H      -2.725799     -1.512746      4.609851
  H      -2.203419     -0.155202      3.606736
  H      -0.042114     -1.399375      3.080768
  H      -0.254392     -0.877492      4.784596
  H      -7.754670     -0.496756      2.564421
  H      -7.507599     -0.392240      4.320734
  H      -9.151273     -0.253328      3.653789
  H      -9.031300     -2.638678      2.856992
  H      -8.857715     -2.511212      4.615702
  H      -6.399409     -2.622000      4.200675
  H      -7.728491     -4.673759      2.596214
  H      -8.885272     -4.789932      4.684605
  H      -7.774621     -6.160333      4.561295
  H      -6.156629     -4.959954      6.092940
  H      -7.352179     -3.650108      6.288632
  H       0.705219     -3.184955      7.021437
  H       1.664787     -4.612185      7.470188
  H       0.443661     -3.962174      8.603115
  H      -0.104874     -5.266715      5.872718
  H      -0.409915     -6.018947      7.450844
  H      -1.715434     -3.553699      6.516848
  H      -3.741406     -4.499033      6.914741
  H      -2.253072     -7.140616      7.441520
  H      -3.008584     -6.070558      8.626119
  H      -5.246587     -6.477949      7.613147
  H      -4.500480     -7.472249      6.323555
  N      -4.511242     -3.033882      5.050661
