120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.583530522718
  N      -3.155011      4.107296      5.010827
  Mo     -3.764868      2.940609      3.435257
  N      -4.294588      1.183645      4.508573
  C      -3.153562      0.440282      4.985436
  C      -2.020055      1.387752      5.367223
  N      -1.653297      2.274899      4.259147
  C      -0.915860      3.441333      4.762027
  C      -1.865910      4.315371      5.597505
  C      -0.868688      1.561568      3.245165
  C      -1.493412      1.849942      1.872294
  N      -2.919719      1.662027      1.937574
  H      -1.560804      5.370601      5.531410
  H      -1.845439      4.030735      6.661911
  H      -0.579953      4.015108      3.894456
  H      -0.043275      3.128846      5.351761
  H      -1.024943      1.229203      1.096059
  H      -1.315334      2.899873      1.617958
  H      -0.915490      0.488217      3.442567
  H       0.183520      1.863663      3.266917
  H      -3.404376     -0.131943      5.894285
  H      -2.815901     -0.294183      4.235056
  H      -2.386988      1.993099      6.198679
  H      -1.149440      0.809957      5.710852
  C     -13.053282      4.026501      9.648652
  C     -11.563294      4.150585      9.453089
  O     -10.968445      5.207194      9.459752
  N     -10.955006      2.935529      9.259942
  C      -9.606998      2.664583      9.034605
  C      -9.247495      1.383619      8.608311
  C      -7.925919      1.068809      8.361024
  C      -6.958354      2.035522      8.560608
  F      -5.664646      1.732348      8.277857
  C      -7.278559      3.317136      8.999068
  C      -6.204845      4.324436      9.238619
  O      -5.224537      4.082021      9.906701
  C      -6.378263      5.622317      8.473142
  C      -5.984286      5.202675      7.082363
  C      -6.954010      4.847721      6.134763
  C      -6.552188      4.307131      4.928863
  N      -5.277436      4.109131      4.622531
  C      -4.325697      4.460396      5.525123
  C      -4.648722      5.030607      6.765850
  C      -8.614702      3.621613      9.229597
  C       3.423023     -2.417731      6.868962
  C       2.248444     -2.555663      5.933003
  O       1.407212     -1.692297      5.779064
  N       2.245076     -3.754932      5.270749
  C       1.338342     -4.225858      4.323427
  C       1.670636     -5.365812      3.584683
  C       0.804294     -5.856338      2.626505
  C      -0.387520     -5.199746      2.382917
  F      -1.219069     -5.707120      1.443317
  C      -0.758082     -4.069424      3.110002
  C      -2.013505     -3.314491      2.907982
  O      -2.555334     -2.739142      3.837559
  C      -2.547493     -3.221013      1.488201
  C      -3.336187     -1.948458      1.360487
  C      -4.722677     -1.948862      1.185864
  C      -5.365894     -0.729361      1.204504
  N      -4.766064      0.427966      1.423659
  C      -3.429506      0.456613      1.638143
  C      -2.685973     -0.746158      1.530602
  C       0.115406     -3.608237      4.095336
  C      -8.671823     -6.628536     12.645223
  C      -8.376887     -7.019171     11.218557
  O      -8.316151     -8.165730     10.832890
  N      -8.186896     -5.927307     10.406694
  C      -7.901587     -5.886847      9.045934
  C      -7.791289     -7.034685      8.256543
  C      -7.508237     -6.916044      6.909594
  C      -7.333811     -5.670108      6.337097
  F      -7.060192     -5.635983      5.009696
  C      -7.436980     -4.497377      7.089792
  C      -7.275753     -3.114094      6.584072
  O      -7.398157     -2.162503      7.336988
  C      -6.959575     -2.925250      5.114109
  C      -6.817498     -1.468467      4.780770
  C      -7.953357     -0.687506      4.525932
  C      -7.748393      0.634333      4.206223
  N      -6.566368      1.228441      4.174514
  C      -5.448927      0.520243      4.476970
  C      -5.582150     -0.873411      4.755331
  C      -7.723833     -4.643172      8.450149
  H     -13.511533      3.575457      8.771063
  H     -13.266278      3.403792     10.514695
  H     -13.476019      5.014570      9.804578
  H     -11.563375      2.126742      9.209868
  H     -10.004074      0.627490      8.462483
  H      -7.639501      0.087468      8.016161
  H      -5.698233      6.375079      8.869965
  H      -7.407913      5.969932      8.500244
  H      -8.001691      4.982521      6.348482
  H      -7.286842      4.019931      4.187572
  H      -3.876420      5.270322      7.480389
  H      -8.889091      4.601182      9.583735
  H       4.355099     -2.463886      6.309816
  H       3.362056     -1.462325      7.381749
  H       3.413872     -3.220376      7.603022
  H       3.037523     -4.364873      5.438848
  H       2.607260     -5.871605      3.761940
  H       1.043898     -6.740585      2.058177
  H      -1.715947     -3.244666      0.781321
  H      -3.180951     -4.091130      1.298586
  H      -5.272768     -2.867006      1.056738
  H      -6.438590     -0.663947      1.051236
  H      -1.614430     -0.750323      1.668065
  H      -0.174683     -2.743071      4.668270
  H      -8.815444     -7.526710     13.238683
  H      -7.843966     -6.054864     13.056754
  H      -9.573866     -6.021773     12.688408
  H      -8.249890     -5.017804     10.849313
  H      -7.926069     -8.006439      8.701170
  H      -7.419810     -7.791677      6.286488
  H      -7.761025     -3.377731      4.524533
  H      -6.031723     -3.456753      4.887341
  H      -8.944167     -1.112225      4.556633
  H      -8.586214      1.279175      3.954991
  H      -4.707189     -1.488702      4.903396
  H      -7.802291     -3.735307      9.031644
  N      -3.728576      4.582609      2.079005
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.628170262198
  N      -3.113502      4.133470      4.986098
  Mo     -3.739433      2.959669      3.422413
  N      -4.279458      1.210838      4.508604
  C      -3.131339      0.459735      4.981663
  C      -1.993059      1.404770      5.349307
  N      -1.627185      2.293165      4.225923
  C      -0.877792      3.466524      4.718551
  C      -1.817885      4.339393      5.559591
  C      -0.850314      1.568060      3.197726
  C      -1.488276      1.859687      1.837793
  N      -2.918702      1.679030      1.929640
  H      -1.509977      5.395860      5.487606
  H      -1.789008      4.056931      6.626742
  H      -0.546807      4.036368      3.842589
  H       0.002118      3.150549      5.299951
  H      -1.035457      1.233424      1.053532
  H      -1.305170      2.912704      1.575953
  H      -0.900840      0.491571      3.402649
  H       0.206839      1.866038      3.211723
  H      -3.377390     -0.106848      5.896246
  H      -2.802812     -0.283207      4.231801
  H      -2.347660      2.020421      6.182754
  H      -1.117243      0.827251      5.686682
  C     -13.077187      3.928061      9.557342
  C     -11.580850      4.092968      9.388540
  O     -11.016551      5.178561      9.399197
  N     -10.928041      2.890306      9.217425
  C      -9.561389      2.647426      9.018051
  C      -9.171375      1.363389      8.609810
  C      -7.835191      1.063631      8.386640
  C      -6.883032      2.048819      8.592487
  F      -5.582012      1.759243      8.331826
  C      -7.231208      3.334728      9.010910
  C      -6.173910      4.368085      9.248758
  O      -5.192848      4.147721      9.935097
  C      -6.352194      5.660007      8.456768
  C      -5.953513      5.238229      7.061796
  C      -6.931022      4.872079      6.117543
  C      -6.534335      4.320038      4.909361
  N      -5.252816      4.128970      4.604948
  C      -4.292125      4.492681      5.505011
  C      -4.610706      5.070642      6.744641
  C      -8.581463      3.625792      9.217323
  C       3.445976     -2.385939      6.894245
  C       2.259326     -2.527440      5.963388
  O       1.412699     -1.655497      5.815581
  N       2.245163     -3.734947      5.298900
  C       1.326859     -4.213619      4.354319
  C       1.664620     -5.361274      3.619499
  C       0.796540     -5.867810      2.662900
  C      -0.404273     -5.218909      2.417269
  F      -1.234665     -5.741886      1.480656
  C      -0.782357     -4.083280      3.139410
  C      -2.049420     -3.328583      2.939840
  O      -2.578098     -2.755055      3.882106
  C      -2.608037     -3.225663      1.521089
  C      -3.392820     -1.946303      1.389736
  C      -4.783759     -1.933358      1.230613
  C      -5.420105     -0.698448      1.250489
  N      -4.801597      0.460744      1.454677
  C      -3.456444      0.468174      1.646283
  C      -2.725595     -0.742675      1.541803
  C       0.092914     -3.604263      4.122690
  C      -8.650327     -6.720571     12.664894
  C      -8.381377     -7.100155     11.223112
  O      -8.338597     -8.255492     10.826086
  N      -8.192316     -6.000061     10.410864
  C      -7.926526     -5.946274      9.037724
  C      -7.836909     -7.086957      8.222835
  C      -7.572128     -6.944467      6.868354
  C      -7.396147     -5.685024      6.314532
  F      -7.141738     -5.630437      4.982082
  C      -7.478906     -4.520470      7.091275
  C      -7.313619     -3.116104      6.610879
  O      -7.420850     -2.186467      7.399657
  C      -7.013866     -2.879505      5.136825
  C      -6.859694     -1.417683      4.810115
  C      -7.987122     -0.615014      4.569903
  C      -7.763183      0.714024      4.242057
  N      -6.564135      1.288960      4.193620
  C      -5.460256      0.553712      4.488689
  C      -5.607362     -0.837850      4.769705
  C      -7.747140     -4.690832      8.457119
  H     -13.511547      3.453772      8.670378
  H     -13.294804      3.302322     10.429678
  H     -13.531613      4.910510      9.697050
  H     -11.516267      2.064001      9.164271
  H      -9.920397      0.588990      8.457312
  H      -7.526946      0.077381      8.052560
  H      -5.679873      6.425546      8.855714
  H      -7.390825      6.001183      8.473013
  H      -7.985741      5.003618      6.336915
  H      -7.269817      4.018081      4.167186
  H      -3.831069      5.316602      7.460356
  H      -8.877166      4.612235      9.553562
  H       4.382260     -2.434386      6.327302
  H       3.387382     -1.423817      7.406087
  H       3.445585     -3.190618      7.637423
  H       3.040475     -4.345177      5.464187
  H       2.613023     -5.862958      3.799080
  H       1.043389     -6.761290      2.096651
  H      -1.782105     -3.256957      0.800151
  H      -3.247784     -4.099609      1.340159
  H      -5.348178     -2.854112      1.112423
  H      -6.499140     -0.625976      1.104921
  H      -1.645296     -0.754498      1.668569
  H      -0.204545     -2.729994      4.690607
  H      -8.793183     -7.628835     13.253043
  H      -7.806326     -6.154720     13.074445
  H      -9.551289     -6.101103     12.733711
  H      -8.239907     -5.092645     10.865345
  H      -7.973338     -8.070877      8.654843
  H      -7.499300     -7.815576      6.223303
  H      -7.828693     -3.319479      4.547094
  H      -6.091616     -3.419779      4.885687
  H      -8.993535     -1.025717      4.615158
  H      -8.600169      1.374100      3.999298
  H      -4.732275     -1.468993      4.907319
  H      -7.809708     -3.786128      9.059388
  N      -3.713943      4.491855      2.131784
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.664301071321
  N      -3.084769      4.152282      4.982501
  Mo     -3.719278      2.977476      3.421113
  N      -4.277425      1.230367      4.514145
  C      -3.127238      0.472617      4.986059
  C      -1.984177      1.412929      5.347558
  N      -1.612922      2.303213      4.216247
  C      -0.852915      3.477120      4.707130
  C      -1.786006      4.351022      5.550823
  C      -0.840375      1.568841      3.180578
  C      -1.481627      1.866330      1.827818
  N      -2.914717      1.696841      1.932727
  H      -1.472006      5.406997      5.477988
  H      -1.755406      4.067971      6.619071
  H      -0.520485      4.043566      3.827778
  H       0.028418      3.154346      5.284523
  H      -1.039835      1.236047      1.038898
  H      -1.291319      2.919856      1.562263
  H      -0.898232      0.491596      3.390689
  H       0.220483      1.859865      3.194287
  H      -3.373248     -0.090987      5.902995
  H      -2.804857     -0.275300      4.236703
  H      -2.330067      2.035843      6.181011
  H      -1.107183      0.833521      5.681382
  C     -13.093836      3.893029      9.460988
  C     -11.593090      4.069255      9.316190
  O     -11.037664      5.167370      9.331714
  N     -10.921919      2.872440      9.162078
  C      -9.545548      2.643689      8.985986
  C      -9.137403      1.357942      8.590771
  C      -7.792198      1.065925      8.389678
  C      -6.850014      2.061639      8.604902
  F      -5.544401      1.779363      8.365496
  C      -7.216191      3.349849      9.009486
  C      -6.169805      4.396882      9.252726
  O      -5.192870      4.188274      9.955443
  C      -6.343942      5.685804      8.446254
  C      -5.935733      5.264981      7.050971
  C      -6.915086      4.896283      6.105562
  C      -6.519192      4.338739      4.896055
  N      -5.233184      4.149915      4.597778
  C      -4.269528      4.517250      5.500315
  C      -4.587696      5.098396      6.739168
  C      -8.575108      3.634048      9.193828
  C       3.447355     -2.389072      6.899561
  C       2.255334     -2.532208      5.971233
  O       1.405118     -1.655376      5.826399
  N       2.233462     -3.742187      5.304027
  C       1.306371     -4.218315      4.361208
  C       1.642053     -5.369335      3.624625
  C       0.769980     -5.878363      2.668200
  C      -0.433289     -5.226877      2.426018
  F      -1.267833     -5.750053      1.490288
  C      -0.809475     -4.089896      3.149200
  C      -2.080915     -3.329934      2.953945
  O      -2.598379     -2.758383      3.905634
  C      -2.654671     -3.217819      1.538239
  C      -3.434095     -1.933682      1.407996
  C      -4.826395     -1.907287      1.258148
  C      -5.454900     -0.660597      1.280293
  N      -4.822570      0.497653      1.477584
  C      -3.473554      0.484183      1.656961
  C      -2.753230     -0.731075      1.552585
  C       0.069213     -3.606965      4.131935
  C      -8.614623     -6.800996     12.679530
  C      -8.354190     -7.159841     11.227953
  O      -8.311471     -8.317391     10.815126
  N      -8.172522     -6.050429     10.423385
  C      -7.915464     -5.983381      9.044857
  C      -7.828427     -7.118414      8.215209
  C      -7.572211     -6.958165      6.857443
  C      -7.402916     -5.688604      6.317617
  F      -7.156931     -5.615120      4.983339
  C      -7.483516     -4.531502      7.108944
  C      -7.323966     -3.114575      6.642367
  O      -7.429960     -2.197841      7.450108
  C      -7.033193     -2.854005      5.168302
  C      -6.880410     -1.391484      4.838814
  C      -8.004652     -0.582540      4.602357
  C      -7.775311      0.751408      4.265479
  N      -6.569225      1.320560      4.207138
  C      -5.473641      0.573099      4.501673
  C      -5.620072     -0.814418      4.788964
  C      -7.742691     -4.719173      8.476283
  H     -13.513185      3.409228      8.567599
  H     -13.325014      3.267954     10.334736
  H     -13.557852      4.875336      9.588101
  H     -11.501306      2.039173      9.103963
  H      -9.881104      0.574749      8.430297
  H      -7.470707      0.077392      8.064274
  H      -5.678205      6.456129      8.852882
  H      -7.386951      6.023774      8.449547
  H      -7.973254      5.027748      6.324998
  H      -7.250767      4.030712      4.149851
  H      -3.806595      5.344896      7.457948
  H      -8.885270      4.623615      9.517769
  H       4.386207     -2.438222      6.330043
  H       3.388568     -1.423851      7.410484
  H       3.452391     -3.194402      7.647169
  H       3.028842     -4.354367      5.466151
  H       2.594352     -5.872467      3.802791
  H       1.016205     -6.775195      2.100312
  H      -1.832779     -3.253896      0.809071
  H      -3.299081     -4.092657      1.362093
  H      -5.402013     -2.826068      1.145059
  H      -6.536413     -0.581648      1.140042
  H      -1.669021     -0.749839      1.673021
  H      -0.227651     -2.728732      4.700084
  H      -8.750913     -7.720831     13.255457
  H      -7.768044     -6.236529     13.094929
  H      -9.519086     -6.182794     12.766789
  H      -8.219098     -5.147297     10.888530
  H      -7.960094     -8.109789      8.639076
  H      -7.501064     -7.823844      6.199211
  H      -7.852555     -3.294718      4.580475
  H      -6.110989     -3.395025      4.907487
  H      -9.017156     -0.988147      4.655660
  H      -8.614308      1.413949      4.024808
  H      -4.742250     -1.448142      4.924125
  H      -7.803540     -3.818558      9.090871
  N      -3.696565      4.388360      2.216453
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.685258605239
  N      -3.062422      4.172709      4.991663
  Mo     -3.700447      2.996821      3.426573
  N      -4.283322      1.243902      4.526113
  C      -3.129816      0.483402      4.994264
  C      -1.981729      1.420783      5.351418
  N      -1.602857      2.314097      4.216441
  C      -0.834323      3.486846      4.709037
  C      -1.761376      4.362094      5.557032
  C      -0.832918      1.572549      3.175748
  C      -1.473922      1.876170      1.827022
  N      -2.908117      1.716213      1.941271
  H      -1.440153      5.416957      5.486513
  H      -1.729715      4.076074      6.625355
  H      -0.498941      4.050399      3.828042
  H       0.046783      3.155733      5.282806
  H      -1.041497      1.243228      1.034255
  H      -1.276191      2.929274      1.559086
  H      -0.898428      0.495631      3.390167
  H       0.230612      1.857093      3.194143
  H      -3.373801     -0.078677      5.912895
  H      -2.811518     -0.267766      4.245156
  H      -2.319524      2.049096      6.184853
  H      -1.103261      0.840331      5.680656
  C     -13.099467      3.841744      9.332967
  C     -11.596402      4.030127      9.220887
  O     -11.052531      5.136941      9.247641
  N     -10.907316      2.842188      9.084095
  C      -9.522926      2.630481      8.937912
  C      -9.093275      1.346917      8.554613
  C      -7.740213      1.066695      8.382447
  C      -6.812613      2.073565      8.615072
  F      -5.500884      1.803703      8.403668
  C      -7.201045      3.360288      9.006607
  C      -6.170274      4.421346      9.261137
  O      -5.201689      4.225829      9.980918
  C      -6.340221      5.706694      8.443792
  C      -5.921052      5.289552      7.049337
  C      -6.899766      4.918986      6.103139
  C      -6.503421      4.357340      4.894161
  N      -5.215023      4.171697      4.601189
  C      -4.250815      4.542014      5.505049
  C      -4.569907      5.125101      6.743609
  C      -8.567495      3.633185      9.161850
  C       3.442382     -2.405461      6.887463
  C       2.245829     -2.547473      5.963627
  O       1.394185     -1.668288      5.825312
  N       2.216324     -3.755879      5.292211
  C       1.280804     -4.225475      4.352327
  C       1.612039     -5.376105      3.610634
  C       0.735278     -5.882814      2.655488
  C      -0.468832     -5.227498      2.421585
  F      -1.309460     -5.745827      1.486997
  C      -0.840542     -4.092693      3.149836
  C      -2.114676     -3.327696      2.963320
  O      -2.620999     -2.760941      3.924036
  C      -2.701002     -3.203364      1.552617
  C      -3.471915     -1.913632      1.426893
  C      -4.864108     -1.871356      1.286713
  C      -5.481693     -0.615384      1.314167
  N      -4.836067      0.538610      1.505521
  C      -3.485007      0.504458      1.672168
  C      -2.776675     -0.715148      1.566506
  C       0.042768     -3.610674      4.130553
  C      -8.582620     -6.852991     12.698207
  C      -8.328225     -7.195852     11.241004
  O      -8.284560     -8.352838     10.818214
  N      -8.153213     -6.081709     10.442380
  C      -7.902614     -6.006302      9.061090
  C      -7.816189     -7.137173      8.223193
  C      -7.566337     -6.965333      6.864156
  C      -7.403403     -5.689792      6.333771
  F      -7.163378     -5.603604      4.998659
  C      -7.483861     -4.538089      7.133712
  C      -7.330154     -3.112796      6.676713
  O      -7.436561     -2.206508      7.497210
  C      -7.045971     -2.835499      5.204466
  C      -6.895876     -1.373525      4.873406
  C      -8.017171     -0.561796      4.638558
  C      -7.786067      0.773784      4.293879
  N      -6.577391      1.339859      4.226986
  C      -5.487418      0.585316      4.522366
  C      -5.631051     -0.798195      4.816044
  C      -7.736224     -4.736872      8.501084
  H     -13.497772      3.352077      8.431016
  H     -13.347952      3.215134     10.203071
  H     -13.573077      4.822167      9.447979
  H     -11.476104      2.002011      9.015746
  H      -9.827594      0.555550      8.379765
  H      -7.402670      0.079143      8.064500
  H      -5.683844      6.481343      8.859984
  H      -7.386514      6.039527      8.433809
  H      -7.959856      5.049032      6.321971
  H      -7.229886      4.042872      4.144641
  H      -3.789433      5.371091      7.465331
  H      -8.895747      4.622455      9.473088
  H       4.381627     -2.453702      6.315103
  H       3.383720     -1.439652      7.399570
  H       3.453321     -3.212401      7.635825
  H       3.011439     -4.370304      5.448651
  H       2.566379     -5.880980      3.783734
  H       0.978711     -6.779605      2.083416
  H      -1.883655     -3.244333      0.816596
  H      -3.350144     -4.076946      1.378755
  H      -5.451545     -2.785089      1.177166
  H      -6.564561     -0.528741      1.180439
  H      -1.690608     -0.742625      1.680760
  H      -0.250542     -2.731510      4.701554
  H      -8.712993     -7.781152     13.264069
  H      -7.735683     -6.288979     13.118067
  H      -9.489401     -6.237226     12.799321
  H      -8.200054     -5.181773     10.914398
  H      -7.943320     -8.132430      8.642522
  H      -7.495365     -7.826891      6.197966
  H      -7.866990     -3.279251      4.618405
  H      -6.124425     -3.377009      4.936683
  H      -9.032680     -0.963464      4.697661
  H      -8.627572      1.435230      4.054215
  H      -4.751571     -1.432077      4.949582
  H      -7.796907     -3.839485      9.123219
  N      -3.685538      4.284229      2.308553
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.690326761907
  N      -3.051549      4.211574      5.026528
  Mo     -3.697585      3.031457      3.457257
  N      -4.309955      1.270245      4.569620
  C      -3.149864      0.504923      5.013243
  C      -1.992911      1.438017      5.363552
  N      -1.607709      2.337730      4.230469
  C      -0.830856      3.507227      4.725820
  C      -1.746636      4.381389      5.588487
  C      -0.844359      1.588829      3.185039
  C      -1.492807      1.890993      1.841521
  N      -2.925461      1.738256      1.976705
  H      -1.413199      5.433588      5.529155
  H      -1.710775      4.083751      6.653967
  H      -0.496202      4.070172      3.843948
  H       0.052796      3.163677      5.288284
  H      -1.076624      1.251465      1.045138
  H      -1.288448      2.940900      1.564221
  H      -0.915866      0.514267      3.408616
  H       0.220561      1.869069      3.208324
  H      -3.380455     -0.061692      5.932540
  H      -2.843108     -0.245950      4.258321
  H      -2.313992      2.068479      6.201879
  H      -1.110866      0.855080      5.678466
  C     -13.016661      3.599057      8.938992
  C     -11.518138      3.845367      8.938996
  O     -11.023550      4.970958      9.026155
  N     -10.772941      2.690225      8.835539
  C      -9.374191      2.539360      8.782212
  C      -8.866706      1.279472      8.416553
  C      -7.495292      1.055328      8.337188
  C      -6.629134      2.097267      8.644607
  F      -5.296531      1.884789      8.522936
  C      -7.097133      3.364754      9.012241
  C      -6.130809      4.475171      9.308717
  O      -5.182222      4.323056     10.063254
  C      -6.320941      5.752167      8.480784
  C      -5.901256      5.342022      7.084589
  C      -6.884711      4.955231      6.151216
  C      -6.495099      4.375933      4.949389
  N      -5.207777      4.203261      4.648031
  C      -4.237215      4.593838      5.535647
  C      -4.550637      5.185397      6.773035
  C      -8.480794      3.580511      9.073198
  C       3.390793     -2.441579      6.872216
  C       2.187646     -2.576816      5.956794
  O       1.323555     -1.706903      5.851076
  N       2.162993     -3.768490      5.257805
  C       1.222502     -4.224171      4.316466
  C       1.561005     -5.352390      3.544646
  C       0.682995     -5.847587      2.585369
  C      -0.531557     -5.202464      2.380683
  F      -1.373905     -5.705315      1.438868
  C      -0.912182     -4.093491      3.141471
  C      -2.200880     -3.342865      2.985570
  O      -2.706428     -2.811114      3.966061
  C      -2.799221     -3.185042      1.583937
  C      -3.552689     -1.884214      1.480120
  C      -4.945177     -1.818582      1.364584
  C      -5.544311     -0.554582      1.417248
  N      -4.878310      0.589006      1.596098
  C      -3.524139      0.531850      1.726658
  C      -2.835895     -0.696882      1.615252
  C      -0.024431     -3.618996      4.121746
  C      -8.540604     -6.894828     12.744623
  C      -8.309316     -7.215701     11.279123
  O      -8.276326     -8.366156     10.840749
  N      -8.142226     -6.093476     10.492801
  C      -7.910177     -6.002627      9.109292
  C      -7.836166     -7.123786      8.258062
  C      -7.603034     -6.935614      6.898452
  C      -7.445234     -5.653998      6.382240
  F      -7.220822     -5.550314      5.045585
  C      -7.514420     -4.512174      7.196032
  C      -7.362601     -3.080274      6.753983
  O      -7.458923     -2.184520      7.587744
  C      -7.090523     -2.784845      5.284567
  C      -6.934873     -1.322537      4.967824
  C      -8.050438     -0.503581      4.738467
  C      -7.813724      0.827573      4.382808
  N      -6.602570      1.383011      4.297018
  C      -5.517437      0.620536      4.591678
  C      -5.665388     -0.758555      4.895333
  C      -7.749421     -4.726837      8.563423
  H     -13.331956      3.111454      8.003397
  H     -13.304923      2.946519      9.777526
  H     -13.533382      4.559538      9.035330
  H     -11.300218      1.828695      8.718583
  H      -9.554683      0.463206      8.178607
  H      -7.097775      0.086740      8.026053
  H      -5.684574      6.542044      8.899546
  H      -7.373851      6.064854      8.468243
  H      -7.944053      5.074672      6.379897
  H      -7.221586      4.034758      4.211853
  H      -3.767342      5.434367      7.490568
  H      -8.872127      4.556351      9.352461
  H       4.326367     -2.464263      6.291826
  H       3.323169     -1.488855      7.407290
  H       3.421654     -3.265854      7.601222
  H       2.965904     -4.377791      5.392369
  H       2.524493     -5.847043      3.695561
  H       0.933210     -6.726466      1.989036
  H      -1.988658     -3.228626      0.840069
  H      -3.455988     -4.051349      1.399991
  H      -5.549099     -2.721996      1.258384
  H      -6.628774     -0.454226      1.305038
  H      -1.749058     -0.740250      1.715946
  H      -0.320286     -2.753467      4.711676
  H      -8.665182     -7.832108     13.296611
  H      -7.686682     -6.339164     13.162144
  H      -9.443199     -6.277165     12.871138
  H      -8.180465     -5.199697     10.976903
  H      -7.959389     -8.123181      8.668683
  H      -7.541259     -7.789107      6.221047
  H      -7.915734     -3.224645      4.700256
  H      -6.178238     -3.334008      4.999387
  H      -9.068556     -0.895738      4.808094
  H      -8.654880      1.490614      4.146327
  H      -4.788614     -1.398148      5.019889
  H      -7.800524     -3.836798      9.197004
  N      -3.715955      4.259880      2.345994
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.694170407623
  N      -3.049091      4.250048      5.084885
  Mo     -3.697421      3.073919      3.503100
  N      -4.342804      1.300559      4.615570
  C      -3.176715      0.530895      5.032381
  C      -2.013001      1.457210      5.385008
  N      -1.617734      2.368348      4.260711
  C      -0.834936      3.530891      4.767776
  C      -1.741960      4.397629      5.647440
  C      -0.856787      1.619314      3.209564
  C      -1.508938      1.925633      1.869640
  N      -2.939272      1.778053      2.019396
  H      -1.396397      5.447001      5.608309
  H      -1.704577      4.080496      6.707358
  H      -0.499159      4.098735      3.889598
  H       0.049812      3.172536      5.319186
  H      -1.105808      1.284496      1.067750
  H      -1.298523      2.973411      1.589288
  H      -0.933252      0.546275      3.435667
  H       0.208485      1.896985      3.243578
  H      -3.394087     -0.046548      5.948173
  H      -2.878832     -0.214619      4.268130
  H      -2.321037      2.083963      6.230558
  H      -1.128969      0.869881      5.685654
  C     -12.864051      3.231685      8.471484
  C     -11.386496      3.552436      8.606834
  O     -10.964017      4.697144      8.768297
  N     -10.573729      2.443012      8.535750
  C      -9.169474      2.369971      8.592638
  C      -8.566113      1.149572      8.241482
  C      -7.184246      0.999302      8.270847
  C      -6.404563      2.079163      8.671255
  F      -5.056750      1.940857      8.656430
  C      -6.969632      3.313748      9.018305
  C      -6.091597      4.480497      9.372720
  O      -5.171096      4.378327     10.167692
  C      -6.317956      5.755466      8.548037
  C      -5.894899      5.370284      7.146983
  C      -6.879720      4.975196      6.220181
  C      -6.492145      4.391693      5.021540
  N      -5.205374      4.234099      4.715509
  C      -4.232785      4.638995      5.591088
  C      -4.543970      5.229365      6.830452
  C      -8.363081      3.452106      8.970557
  C       3.328428     -2.489792      6.840475
  C       2.118269     -2.610504      5.933481
  O       1.250236     -1.743927      5.856716
  N       2.091572     -3.784920      5.208278
  C       1.145304     -4.220975      4.264521
  C       1.484592     -5.327602      3.463464
  C       0.603334     -5.805485      2.499729
  C      -0.616573     -5.163770      2.322088
  F      -1.463483     -5.646999      1.374086
  C      -0.999227     -4.078354      3.113508
  C      -2.297086     -3.336728      2.984879
  O      -2.804041     -2.838457      3.981636
  C      -2.901364     -3.143387      1.591584
  C      -3.632087     -1.829570      1.513474
  C      -5.024015     -1.737924      1.422473
  C      -5.601377     -0.466566      1.504984
  N      -4.913657      0.663167      1.679179
  C      -3.558217      0.581540      1.777493
  C      -2.891926     -0.656661      1.651275
  C      -0.105974     -3.618558      4.095299
  C      -8.529582     -6.826787     12.831867
  C      -8.320482     -7.147268     11.363698
  O      -8.303435     -8.296229     10.925814
  N      -8.154214     -6.027653     10.575711
  C      -7.938012     -5.939756      9.190118
  C      -7.880106     -7.061854      8.340407
  C      -7.660950     -6.876362      6.978748
  C      -7.501624     -5.596719      6.460059
  F      -7.291204     -5.494389      5.121005
  C      -7.555411     -4.454188      7.272591
  C      -7.398930     -3.023601      6.827381
  O      -7.483805     -2.124636      7.660414
  C      -7.136812     -2.728197      5.358468
  C      -6.974436     -1.267408      5.053419
  C      -8.085017     -0.442796      4.827595
  C      -7.843648      0.883345      4.464531
  N      -6.631469      1.429011      4.363773
  C      -5.549070      0.660507      4.657445
  C      -5.701930     -0.714979      4.969210
  C      -7.776200     -4.665655      8.642083
  H     -13.075018      2.759080      7.499898
  H     -13.188799      2.538259      9.262063
  H     -13.435490      4.161900      8.550229
  H     -11.041370      1.558470      8.355192
  H      -9.186236      0.306677      7.925060
  H      -6.715607      0.060269      7.964695
  H      -5.711422      6.562195      8.977762
  H      -7.379934      6.036951      8.538025
  H      -7.938269      5.079504      6.457280
  H      -7.215295      4.028942      4.291951
  H      -3.760191      5.477316      7.547097
  H      -8.830272      4.401516      9.220843
  H       4.259632     -2.495154      6.253281
  H       3.259673     -1.549760      7.396752
  H       3.371835     -3.329608      7.550321
  H       2.897706     -4.393840      5.322656
  H       2.452915     -5.817428      3.593849
  H       0.854685     -6.667391      1.880597
  H      -2.096919     -3.191100      0.841599
  H      -3.568919     -3.998576      1.394392
  H      -5.645441     -2.628692      1.315720
  H      -6.686688     -0.350123      1.418155
  H      -1.805350     -0.718599      1.740098
  H      -0.399577     -2.766986      4.705090
  H      -8.654572     -7.764189     13.382832
  H      -7.666890     -6.278468     13.240142
  H      -9.424092     -6.201129     12.972847
  H      -8.180294     -5.133785     11.059988
  H      -8.004635     -8.059110      8.754716
  H      -7.611553     -7.730478      6.301938
  H      -7.964822     -3.166930      4.776962
  H      -6.235355     -3.288355      5.060274
  H      -9.104495     -0.826758      4.904839
  H      -8.684195      1.547903      4.231255
  H      -4.828912     -1.359839      5.088021
  H      -7.814867     -3.775046      9.274960
  N      -3.756312      4.286439      2.369666
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.696841986118
  N      -3.050885      4.290741      5.115579
  Mo     -3.682745      3.114909      3.516599
  N      -4.383164      1.330616      4.617301
  C      -3.215210      0.566704      5.033354
  C      -2.049950      1.485398      5.401861
  N      -1.625569      2.399048      4.286879
  C      -0.841054      3.553579      4.812065
  C      -1.748303      4.416074      5.693120
  C      -0.851752      1.643818      3.246457
  C      -1.487928      1.949172      1.899606
  N      -2.918536      1.811462      2.038705
  H      -1.388103      5.461063      5.678141
  H      -1.723577      4.080411      6.747635
  H      -0.492563      4.123160      3.940233
  H       0.036996      3.181589      5.365340
  H      -1.086507      1.303331      1.100588
  H      -1.265101      2.993121      1.616117
  H      -0.937032      0.573228      3.477602
  H       0.212843      1.918570      3.306218
  H      -3.433781     -0.014121      5.947758
  H      -2.911681     -0.177951      4.270195
  H      -2.358332      2.113163      6.245868
  H      -1.171373      0.892341      5.706972
  C     -12.734030      2.961630      8.233864
  C     -11.278911      3.340544      8.438856
  O     -10.912889      4.502132      8.610941
  N     -10.420624      2.265083      8.415721
  C      -9.018554      2.247823      8.535628
  C      -8.356690      1.047531      8.228378
  C      -6.975507      0.948872      8.321507
  C      -6.252454      2.059717      8.738776
  F      -4.899678      1.966006      8.783426
  C      -6.875741      3.277352      9.041085
  C      -6.058623      4.484781      9.398218
  O      -5.162669      4.440544     10.225445
  C      -6.334241      5.748441      8.569525
  C      -5.911873      5.392597      7.160929
  C      -6.889640      4.996546      6.227454
  C      -6.491746      4.415405      5.030365
  N      -5.201202      4.266552      4.734171
  C      -4.237497      4.683028      5.609330
  C      -4.559955      5.271347      6.846991
  C      -8.269866      3.363228      8.930411
  C       3.220603     -2.559571      6.870464
  C       2.018429     -2.660971      5.951519
  O       1.153768     -1.791609      5.884233
  N       1.996009     -3.820169      5.203575
  C       1.058628     -4.234076      4.241985
  C       1.407474     -5.321622      3.420009
  C       0.537071     -5.780132      2.438172
  C      -0.681990     -5.136575      2.264780
  F      -1.520603     -5.600014      1.299463
  C      -1.074447     -4.070536      3.076475
  C      -2.375759     -3.333858      2.950169
  O      -2.902987     -2.869448      3.952128
  C      -2.958716     -3.104135      1.554690
  C      -3.664768     -1.777485      1.493206
  C      -5.054249     -1.660894      1.404120
  C      -5.611985     -0.383120      1.507653
  N      -4.906947      0.732332      1.693683
  C      -3.552934      0.627411      1.788184
  C      -2.905137     -0.619062      1.650283
  C      -0.191488     -3.629541      4.075620
  C      -8.523642     -6.732208     12.892712
  C      -8.314113     -7.066184     11.428204
  O      -8.293725     -8.218690     11.003492
  N      -8.151885     -5.954636     10.628882
  C      -7.935467     -5.880672      9.243043
  C      -7.869281     -7.011418      8.406533
  C      -7.650590     -6.839913      7.043383
  C      -7.499892     -5.565674      6.510935
  F      -7.290129     -5.475256      5.170704
  C      -7.562012     -4.415023      7.310149
  C      -7.415375     -2.990043      6.847949
  O      -7.508056     -2.082431      7.668754
  C      -7.149191     -2.707549      5.379481
  C      -6.998176     -1.248859      5.058404
  C      -8.112335     -0.438908      4.803890
  C      -7.878649      0.885087      4.430166
  N      -6.672322      1.443081      4.338013
  C      -5.584361      0.689726      4.657102
  C      -5.730465     -0.684987      4.983852
  C      -7.782016     -4.611680      8.681546
  H     -12.880538      2.475582      7.257579
  H     -13.071574      2.260185      9.011203
  H     -13.342715      3.869739      8.278047
  H     -10.844155      1.360992      8.223936
  H      -8.926930      0.179147      7.891788
  H      -6.472309      0.021394      8.046711
  H      -5.755737      6.571595      9.005264
  H      -7.404392      5.998795      8.571993
  H      -7.949105      5.086653      6.462537
  H      -7.203691      4.036070      4.299474
  H      -3.781896      5.519107      7.569120
  H      -8.782429      4.297925      9.140507
  H       4.157328     -2.556005      6.293117
  H       3.147555     -1.630297      7.443191
  H       3.258333     -3.412155      7.564416
  H       2.799882     -4.432705      5.313887
  H       2.375614     -5.810811      3.548382
  H       0.795668     -6.627535      1.803380
  H      -2.147636     -3.155386      0.812791
  H      -3.635378     -3.945636      1.331572
  H      -5.690443     -2.538700      1.284320
  H      -6.696026     -0.251974      1.431588
  H      -1.820532     -0.698100      1.744946
  H      -0.490044     -2.791856      4.700752
  H      -8.645214     -7.664873     13.451524
  H      -7.664047     -6.176741     13.296442
  H      -9.418920     -6.107611     13.029453
  H      -8.182756     -5.056055     11.103809
  H      -7.987677     -8.003682      8.833064
  H      -7.595238     -7.700783      6.376627
  H      -7.965977     -3.166361      4.797582
  H      -6.245218     -3.267971      5.089580
  H      -9.128955     -0.831175      4.868822
  H      -8.724609      1.535576      4.177932
  H      -4.854510     -1.319701      5.122772
  H      -7.827395     -3.714670      9.303827
  N      -3.782598      4.309779      2.356050
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.698417908874
  N      -3.061375      4.311820      5.159441
  Mo     -3.699657      3.140979      3.554478
  N      -4.433438      1.357068      4.643644
  C      -3.263244      0.590952      5.045922
  C      -2.091792      1.495879      5.423404
  N      -1.651337      2.412340      4.316163
  C      -0.858295      3.555600      4.852748
  C      -1.758525      4.414482      5.741301
  C      -0.876254      1.654019      3.277733
  C      -1.513980      1.956408      1.931737
  N      -2.944222      1.827476      2.073933
  H      -1.384821      5.454631      5.747297
  H      -1.740877      4.060641      6.789982
  H      -0.506494      4.129916      3.985373
  H       0.018156      3.172457      5.401105
  H      -1.119558      1.305598      1.133416
  H      -1.284798      2.997412      1.642319
  H      -0.963834      0.584342      3.511080
  H       0.187912      1.928102      3.342604
  H      -3.476724      0.003285      5.957765
  H      -2.964255     -0.148232      4.275600
  H      -2.395271      2.120622      6.271109
  H      -1.220996      0.890566      5.726222
  C     -12.578794      2.852159      7.863351
  C     -11.148517      3.250675      8.176723
  O     -10.817530      4.414209      8.401927
  N     -10.270636      2.191295      8.183300
  C      -8.879020      2.194449      8.391424
  C      -8.179161      1.012583      8.101449
  C      -6.805203      0.936262      8.275308
  C      -6.125129      2.049991      8.753871
  F      -4.774095      1.975516      8.872586
  C      -6.787475      3.250292      9.043183
  C      -6.024561      4.473736      9.457077
  O      -5.142726      4.441789     10.300594
  C      -6.318612      5.740629      8.640636
  C      -5.914503      5.405125      7.223211
  C      -6.896649      5.017258      6.291375
  C      -6.502970      4.436919      5.091351
  N      -5.212252      4.285560      4.792304
  C      -4.245436      4.705346      5.659688
  C      -4.564242      5.287788      6.900244
  C      -8.174890      3.312643      8.851569
  C       3.093610     -2.591233      6.917700
  C       1.901047     -2.685973      5.985731
  O       1.030509     -1.821445      5.924573
  N       1.894764     -3.832411      5.217987
  C       0.970302     -4.234903      4.239196
  C       1.336798     -5.301145      3.397257
  C       0.478794     -5.747777      2.399052
  C      -0.744979     -5.112001      2.229283
  F      -1.572416     -5.564082      1.248842
  C      -1.153795     -4.066097      3.059083
  C      -2.462664     -3.342647      2.936910
  O      -3.008964     -2.913561      3.944202
  C      -3.032318     -3.083699      1.541235
  C      -3.724811     -1.749172      1.499594
  C      -5.114092     -1.619913      1.424925
  C      -5.660937     -0.339039      1.548306
  N      -4.944747      0.768637      1.736343
  C      -3.590372      0.652315      1.818301
  C      -2.953858     -0.598953      1.664506
  C      -0.284217     -3.638973      4.075525
  C      -8.395848     -6.730020     12.942135
  C      -8.218735     -7.061232     11.472772
  O      -8.212136     -8.213030     11.045097
  N      -8.068877     -5.947647     10.673152
  C      -7.881595     -5.870316      9.283310
  C      -7.833989     -6.999169      8.442950
  C      -7.644430     -6.825211      7.075746
  C      -7.504379     -5.550054      6.542973
  F      -7.323933     -5.456642      5.198581
  C      -7.548296     -4.401004      7.345920
  C      -7.411428     -2.975981      6.883403
  O      -7.488063     -2.069190      7.706879
  C      -7.175099     -2.688561      5.411470
  C      -7.036589     -1.227884      5.093353
  C      -8.155864     -0.423591      4.842962
  C      -7.929573      0.904142      4.476069
  N      -6.727158      1.470028      4.380262
  C      -5.633244      0.720475      4.690115
  C      -5.773876     -0.656359      5.015837
  C      -7.739015     -4.599995      8.721481
  H     -12.649700      2.389786      6.867645
  H     -12.955294      2.124339      8.597080
  H     -13.205859      3.748236      7.889152
  H     -10.663568      1.285210      7.942403
  H      -8.707120      0.140993      7.711099
  H      -6.280839      0.019288      8.008948
  H      -5.740727      6.563665      9.077758
  H      -7.389905      5.984791      8.667134
  H      -7.954862      5.104234      6.532564
  H      -7.215421      4.053307      4.363470
  H      -3.782803      5.532415      7.619797
  H      -8.716509      4.233642      9.047132
  H       4.035794     -2.571321      6.350102
  H       3.008046     -1.672379      7.505085
  H       3.131680     -3.454833      7.597592
  H       2.702051     -4.440935      5.325613
  H       2.308692     -5.782874      3.523700
  H       0.750331     -6.579589      1.749544
  H      -2.218669     -3.132819      0.802435
  H      -3.717006     -3.913466      1.299841
  H      -5.758828     -2.490751      1.301654
  H      -6.745416     -0.200625      1.493719
  H      -1.869607     -0.687200      1.754182
  H      -0.595665     -2.819563      4.717936
  H      -8.509775     -7.663612     13.500745
  H      -7.525958     -6.179238     13.329340
  H      -9.284803     -6.101644     13.099668
  H      -8.087537     -5.050323     11.151119
  H      -7.944456     -7.991870      8.870270
  H      -7.604257     -7.684665      6.406349
  H      -7.997997     -3.150720      4.841036
  H      -6.275071     -3.245450      5.102522
  H      -9.169945     -0.822012      4.904353
  H      -8.780632      1.550105      4.229655
  H      -4.895791     -1.288052      5.149173
  H      -7.770742     -3.704448      9.346292
  N      -3.842957      4.322136      2.386133
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.699915686839
  N      -3.067339      4.332879      5.113272
  Mo     -3.710682      3.143211      3.523074
  N      -4.466542      1.374334      4.613527
  C      -3.295002      0.614485      5.022133
  C      -2.120176      1.514285      5.400161
  N      -1.665156      2.418012      4.288600
  C      -0.868019      3.560749      4.819571
  C      -1.765652      4.427382      5.700272
  C      -0.886074      1.645329      3.264778
  C      -1.526300      1.924196      1.916037
  N      -2.957222      1.799121      2.057922
  H      -1.383529      5.464233      5.711048
  H      -1.757244      4.072503      6.748798
  H      -0.515336      4.129346      3.948584
  H       0.007807      3.180063      5.370620
  H      -1.132930      1.260034      1.128502
  H      -1.295573      2.959981      1.608395
  H      -0.970173      0.578636      3.512739
  H       0.176639      1.924377      3.326517
  H      -3.508550      0.035160      5.939635
  H      -2.995425     -0.129627      4.257101
  H      -2.424438      2.145966      6.242290
  H      -1.259044      0.901090      5.713859
  C     -12.504947      2.858595      7.903132
  C     -11.075184      3.264359      8.209651
  O     -10.740986      4.434722      8.396227
  N     -10.201091      2.203051      8.256025
  C      -8.810098      2.209222      8.465708
  C      -8.113239      1.015246      8.222093
  C      -6.737714      0.946473      8.392575
  C      -6.053570      2.075236      8.820966
  F      -4.700972      2.002204      8.930115
  C      -6.713256      3.283510      9.071369
  C      -5.953838      4.518311      9.444628
  O      -5.070004      4.519224     10.287626
  C      -6.283731      5.769709      8.618974
  C      -5.910715      5.433432      7.193907
  C      -6.898145      5.038194      6.270611
  C      -6.510312      4.446325      5.072353
  N      -5.220398      4.290455      4.767058
  C      -4.249498      4.728644      5.619620
  C      -4.564045      5.321403      6.855604
  C      -8.102046      3.340819      8.882413
  C       2.966991     -2.554431      7.041725
  C       1.796197     -2.662505      6.083912
  O       0.913705     -1.810375      6.007869
  N       1.824260     -3.805483      5.311038
  C       0.928408     -4.216646      4.309008
  C       1.332775     -5.267192      3.464568
  C       0.503661     -5.720580      2.444876
  C      -0.728619     -5.106699      2.255991
  F      -1.527309     -5.565468      1.255020
  C      -1.174442     -4.076380      3.086833
  C      -2.495867     -3.381062      2.943325
  O      -3.078375     -2.981640      3.942600
  C      -3.036524     -3.115036      1.536951
  C      -3.729096     -1.779950      1.490227
  C      -5.118722     -1.654868      1.411692
  C      -5.669399     -0.375102      1.532035
  N      -4.956912      0.735177      1.717820
  C      -3.602297      0.624322      1.804124
  C      -2.962096     -0.627425      1.656315
  C      -0.334456     -3.643686      4.125499
  C      -8.335649     -6.799343     12.886181
  C      -8.176673     -7.115851     11.411422
  O      -8.178915     -8.263426     10.970775
  N      -8.032283     -5.993278     10.622414
  C      -7.861402     -5.900821      9.231401
  C      -7.823679     -7.021001      8.378657
  C      -7.650532     -6.833602      7.010956
  C      -7.517028     -5.553021      6.489354
  F      -7.352627     -5.446304      5.143930
  C      -7.551330     -4.411913      7.304675
  C      -7.420856     -2.983078      6.854724
  O      -7.487547     -2.086249      7.687964
  C      -7.200411     -2.683404      5.382225
  C      -7.067867     -1.220896      5.059547
  C      -8.189587     -0.422396      4.798078
  C      -7.965162      0.907894      4.434254
  N      -6.764941      1.482113      4.346798
  C      -5.668344      0.739376      4.662208
  C      -5.808149     -0.640240      4.989983
  C      -7.725393     -4.624622      8.680683
  H     -12.570883      2.362087      6.923856
  H     -12.886850      2.157513      8.659712
  H     -13.130199      3.756283      7.894495
  H     -10.595542      1.290245      8.044997
  H      -8.637699      0.127236      7.868631
  H      -6.220251      0.016815      8.161129
  H      -5.699555      6.600791      9.032739
  H      -7.354915      6.008204      8.679384
  H      -7.954996      5.122054      6.519082
  H      -7.226183      4.048757      4.355300
  H      -3.777417      5.577245      7.565902
  H      -8.642143      4.268053      9.049926
  H       3.920404     -2.517605      6.494230
  H       2.855449     -1.639940      7.631585
  H       3.003345     -3.420667      7.718324
  H       2.638632     -4.401769      5.432875
  H       2.311350     -5.730784      3.606332
  H       0.804100     -6.540848      1.793401
  H      -2.210657     -3.162196      0.812202
  H      -3.720239     -3.940815      1.280066
  H      -5.760728     -2.527608      1.287574
  H      -6.754000     -0.240300      1.480366
  H      -1.878163     -0.712173      1.753609
  H      -0.674717     -2.838768      4.771537
  H      -8.446960     -7.738150     13.436548
  H      -7.459117     -6.256043     13.268783
  H      -9.220259     -6.169233     13.060037
  H      -8.043744     -5.101230     11.110434
  H      -7.929200     -8.018020      8.797261
  H      -7.618313     -7.686392      6.332658
  H      -8.027509     -3.144750      4.817566
  H      -6.300377     -3.234902      5.063148
  H      -9.202686     -0.826639      4.847403
  H      -8.817559      1.550013      4.182608
  H      -4.929313     -1.269377      5.129024
  H      -7.749969     -3.735518      9.314839
  N      -3.898567      4.299670      2.337492
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.701382743638
  N      -3.077111      4.340043      5.110696
  Mo     -3.740055      3.141954      3.537147
  N      -4.509151      1.393359      4.615051
  C      -3.341662      0.626618      5.022968
  C      -2.158812      1.513589      5.406254
  N      -1.690318      2.409396      4.295566
  C      -0.883555      3.545688      4.823952
  C      -1.775084      4.419658      5.702068
  C      -0.916762      1.627958      3.275261
  C      -1.568073      1.893481      1.928531
  N      -2.999673      1.772462      2.078176
  H      -1.382466      5.452370      5.719920
  H      -1.777297      4.060764      6.749511
  H      -0.530939      4.112898      3.951578
  H      -0.008057      3.163697      5.374403
  H      -1.179141      1.221332      1.145696
  H      -1.337478      2.926257      1.608867
  H      -0.995491      0.562335      3.530341
  H       0.145576      1.910334      3.322252
  H      -3.559280      0.047483      5.939593
  H      -3.047674     -0.115766      4.254561
  H      -2.461053      2.147000      6.247976
  H      -1.311343      0.885132      5.726462
  C     -12.393436      2.887492      7.750753
  C     -10.972795      3.286737      8.105099
  O     -10.638368      4.455454      8.306207
  N     -10.105431      2.220957      8.176433
  C      -8.721640      2.221022      8.428168
  C      -8.020979      1.025950      8.202131
  C      -6.648478      0.957756      8.405729
  C      -5.971931      2.086671      8.848254
  F      -4.621660      2.013839      8.979556
  C      -6.637017      3.294834      9.086361
  C      -5.898294      4.537312      9.476737
  O      -5.018342      4.547269     10.324558
  C      -6.244833      5.788069      8.654148
  C      -5.900560      5.451703      7.223300
  C      -6.897184      5.065921      6.307240
  C      -6.521628      4.467645      5.107729
  N      -5.235557      4.294498      4.795288
  C      -4.254341      4.736022      5.634478
  C      -4.556837      5.331243      6.870543
  C      -8.022479      3.349524      8.866442
  C       2.818045     -2.523418      7.147478
  C       1.666300     -2.645014      6.168247
  O       0.771053     -1.806529      6.080670
  N       1.727292     -3.782904      5.389272
  C       0.857393     -4.201659      4.366946
  C       1.297959     -5.231892      3.515464
  C       0.494668     -5.688728      2.476345
  C      -0.747095     -5.098268      2.274621
  F      -1.519220     -5.560401      1.254753
  C      -1.228433     -4.088265      3.111378
  C      -2.562676     -3.422002      2.953033
  O      -3.176159     -3.055332      3.946439
  C      -3.078677     -3.141860      1.539241
  C      -3.770493     -1.805008      1.495832
  C      -5.160761     -1.682973      1.416730
  C      -5.712797     -0.403583      1.537893
  N      -5.002130      0.707822      1.727208
  C      -3.647353      0.600673      1.817614
  C      -3.005892     -0.652052      1.666509
  C      -0.415261     -3.654015      4.170460
  C      -8.183295     -6.850124     12.855323
  C      -8.059292     -7.155713     11.374726
  O      -8.073356     -8.299982     10.924093
  N      -7.931346     -6.026375     10.591790
  C      -7.793590     -5.922066      9.197822
  C      -7.773530     -7.035479      8.335170
  C      -7.632381     -6.837286      6.965183
  C      -7.513068     -5.552154      6.450377
  F      -7.379173     -5.435726      5.102643
  C      -7.530859     -4.417147      7.275530
  C      -7.413362     -2.984265      6.834828
  O      -7.461476     -2.093443      7.677083
  C      -7.225441     -2.673478      5.359346
  C      -7.102968     -1.208293      5.046230
  C      -8.229026     -0.412682      4.790339
  C      -8.009024      0.921634      4.436617
  N      -6.810721      1.501948      4.353718
  C      -5.712825      0.760878      4.661243
  C      -5.847767     -0.620013      4.982299
  C      -7.672698     -4.641307      8.653745
  H     -12.427094      2.393970      6.768142
  H     -12.801935      2.185856      8.493066
  H     -13.015717      3.787104      7.723777
  H     -10.495792      1.310523      7.947696
  H      -8.533018      0.135877      7.835309
  H      -6.127977      0.025399      8.186219
  H      -5.647040      6.619770      9.047703
  H      -7.312771      6.031086      8.746723
  H      -7.952201      5.158521      6.562036
  H      -7.246553      4.072959      4.398037
  H      -3.762149      5.589105      7.571837
  H      -8.567154      4.275274      9.026705
  H       3.779862     -2.467445      6.616115
  H       2.681714     -1.614405      7.740924
  H       2.855859     -3.393198      7.819765
  H       2.549943     -4.365620      5.520841
  H       2.284184     -5.676397      3.667038
  H       0.822772     -6.493891      1.818943
  H      -2.242967     -3.183131      0.826147
  H      -3.765039     -3.960462      1.266622
  H      -5.800906     -2.556870      1.288998
  H      -6.797806     -0.269030      1.486282
  H      -1.921930     -0.736322      1.766796
  H      -0.783679     -2.867654      4.824178
  H      -8.284186     -7.792571     13.401849
  H      -7.296137     -6.311866     13.220713
  H      -9.062661     -6.219473     13.053293
  H      -7.930945     -5.138398     11.087329
  H      -7.867282     -8.036393      8.747871
  H      -7.613904     -7.685007      6.279696
  H      -8.063345     -3.128882      4.806404
  H      -6.327751     -3.216590      5.019372
  H      -9.240243     -0.822541      4.832049
  H      -8.863169      1.563879      4.190852
  H      -4.966792     -1.247286      5.120381
  H      -7.684291     -3.757183      9.295578
  N      -3.967451      4.280849      2.345295
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.702826483530
  N      -3.079227      4.342041      5.091825
  Mo     -3.772571      3.128269      3.546599
  N      -4.548641      1.409029      4.611562
  C      -3.386333      0.631166      5.020129
  C      -2.190992      1.505632      5.402302
  N      -1.711622      2.390449      4.289157
  C      -0.893104      3.522403      4.806921
  C      -1.774632      4.408364      5.683057
  C      -0.952221      1.599021      3.267554
  C      -1.624004      1.850094      1.926861
  N      -3.054618      1.728892      2.095363
  H      -1.371659      5.436985      5.700194
  H      -1.783930      4.051595      6.731352
  H      -0.544054      4.084466      3.929448
  H      -0.015768      3.140716      5.354353
  H      -1.243053      1.170982      1.146170
  H      -1.397800      2.880245      1.594238
  H      -1.022079      0.535296      3.532054
  H       0.109654      1.885820      3.289470
  H      -3.610544      0.056737      5.937462
  H      -3.101675     -0.113559      4.250672
  H      -2.486768      2.143723      6.242999
  H      -1.357038      0.862034      5.727851
  C     -12.287325      2.918765      7.613568
  C     -10.876686      3.311459      8.011944
  O     -10.541834      4.478570      8.221663
  N     -10.017204      2.241247      8.111649
  C      -8.641088      2.235735      8.402096
  C      -7.938104      1.038642      8.193669
  C      -6.569590      0.970744      8.428276
  C      -5.900742      2.100393      8.881755
  F      -4.553671      2.028682      9.035470
  C      -6.568471      3.309682      9.105521
  C      -5.839817      4.556206      9.505723
  O      -4.964240      4.567114     10.357709
  C      -6.187072      5.810483      8.683962
  C      -5.869961      5.472258      7.247980
  C      -6.879268      5.097872      6.343060
  C      -6.523062      4.487682      5.144111
  N      -5.244451      4.293096      4.820704
  C      -4.247815      4.737597      5.640964
  C      -4.530342      5.338224      6.877947
  C      -7.950115      3.362448      8.858396
  C       2.693359     -2.446412      7.254140
  C       1.559220     -2.593779      6.258045
  O       0.650155     -1.772369      6.152038
  N       1.651772     -3.734279      5.486264
  C       0.805344     -4.170659      4.451489
  C       1.279164     -5.187331      3.601739
  C       0.497693     -5.658064      2.552024
  C      -0.754232     -5.094455      2.337442
  F      -1.504061     -5.569921      1.307507
  C      -1.267557     -4.097671      3.171578
  C      -2.614712     -3.462347      2.997244
  O      -3.252228     -3.116814      3.982811
  C      -3.115933     -3.187735      1.576439
  C      -3.812379     -1.852530      1.523695
  C      -5.203826     -1.739982      1.446978
  C      -5.760949     -0.462280      1.558561
  N      -5.056714      0.654530      1.742031
  C      -3.701661      0.557193      1.832418
  C      -3.054274     -0.694759      1.684975
  C      -0.477181     -3.651537      4.242350
  C      -7.983397     -6.936089     12.789012
  C      -7.929290     -7.217995     11.299493
  O      -7.982472     -8.353447     10.830038
  N      -7.816191     -6.077444     10.530828
  C      -7.738443     -5.950611      9.134076
  C      -7.770394     -7.049017      8.252584
  C      -7.685892     -6.828736      6.881338
  C      -7.571460     -5.536319      6.383197
  F      -7.493977     -5.398817      5.033439
  C      -7.538785     -4.415723      7.227418
  C      -7.420357     -2.976705      6.806776
  O      -7.419685     -2.099475      7.665183
  C      -7.288355     -2.645221      5.329400
  C      -7.159666     -1.177114      5.035102
  C      -8.282042     -0.369045      4.800865
  C      -8.054515      0.966606      4.458708
  N      -6.851739      1.537384      4.369804
  C      -5.759578      0.784049      4.657780
  C      -5.901141     -0.596915      4.967185
  C      -7.624327     -4.662491      8.606493
  H     -12.290613      2.424328      6.630586
  H     -12.721420      2.220068      8.344184
  H     -12.905265      3.820606      7.565560
  H     -10.403576      1.332603      7.868910
  H      -8.440012      0.146578      7.815681
  H      -6.042578      0.038513      8.223877
  H      -5.571318      6.636564      9.061816
  H      -7.249176      6.068137      8.801689
  H      -7.931138      5.202903      6.606855
  H      -7.261463      4.096869      4.445927
  H      -3.724882      5.597434      7.566810
  H      -8.498122      4.287483      9.008895
  H       3.661618     -2.375410      6.736066
  H       2.532079     -1.537063      7.840958
  H       2.735728     -3.312173      7.931524
  H       2.483183     -4.301165      5.630975
  H       2.273445     -5.610285      3.763208
  H       0.850813     -6.453774      1.895783
  H      -2.274308     -3.227752      0.871127
  H      -3.803492     -4.005091      1.302767
  H      -5.838838     -2.618747      1.326212
  H      -6.846788     -0.331950      1.505618
  H      -1.969738     -0.774370      1.785225
  H      -0.871124     -2.878384      4.896942
  H      -8.077550     -7.885614     13.324596
  H      -7.070928     -6.419994     13.123141
  H      -8.842344     -6.293875     13.034518
  H      -7.779829     -5.198404     11.040740
  H      -7.859273     -8.056107      8.651369
  H      -7.708006     -7.664693      6.181482
  H      -8.153055     -3.079139      4.801603
  H      -6.407827     -3.189398      4.948637
  H      -9.295863     -0.772039      4.843747
  H      -8.904437      1.619977      4.227971
  H      -5.024766     -1.232935      5.094465
  H      -7.596522     -3.789518      9.263240
  N      -4.050041      4.243867      2.345851
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.704154039169
  N      -3.080916      4.351185      5.097132
  Mo     -3.799500      3.124158      3.574732
  N      -4.590639      1.433875      4.615637
  C      -3.437574      0.642770      5.033668
  C      -2.230713      1.503065      5.421108
  N      -1.732026      2.376828      4.309306
  C      -0.902678      3.501963      4.822251
  C      -1.776359      4.400064      5.694157
  C      -0.986006      1.576101      3.286507
  C      -1.670779      1.821073      1.949642
  N      -3.100218      1.701459      2.131311
  H      -1.360990      5.423621      5.712558
  H      -1.796729      4.044635      6.742689
  H      -0.550403      4.058048      3.942186
  H      -0.027492      3.116158      5.370222
  H      -1.296073      1.139152      1.168376
  H      -1.444792      2.849683      1.611391
  H      -1.052099      0.514148      3.558575
  H       0.075941      1.863751      3.290643
  H      -3.677569      0.074019      5.949949
  H      -3.157895     -0.105427      4.266540
  H      -2.522214      2.147333      6.258721
  H      -1.411415      0.845160      5.755247
  C     -12.157496      2.860783      7.417039
  C     -10.768441      3.264332      7.875091
  O     -10.454057      4.432885      8.104501
  N      -9.903587      2.201808      8.005994
  C      -8.539119      2.208482      8.347228
  C      -7.818055      1.019272      8.158070
  C      -6.457786      0.965491      8.437161
  C      -5.815111      2.102169      8.914516
  F      -4.472930      2.045253      9.107768
  C      -6.502278      3.304829      9.122062
  C      -5.800112      4.561854      9.543654
  O      -4.940646      4.578924     10.410875
  C      -6.151774      5.820789      8.725738
  C      -5.846393      5.489627      7.286346
  C      -6.864609      5.130567      6.387366
  C      -6.523065      4.513985      5.188222
  N      -5.250693      4.300756      4.860451
  C      -4.242320      4.744425      5.667123
  C      -4.508855      5.345349      6.906667
  C      -7.876374      3.340317      8.832476
  C       2.550326     -2.424926      7.350743
  C       1.432675     -2.579651      6.337403
  O       0.520648     -1.764226      6.217286
  N       1.544134     -3.718971      5.566897
  C       0.718264     -4.159287      4.517051
  C       1.219790     -5.161128      3.665933
  C       0.460090     -5.635869      2.602401
  C      -0.797280     -5.090531      2.375256
  F      -1.525911     -5.570562      1.332573
  C      -1.337943     -4.108447      3.209806
  C      -2.693405     -3.495060      3.018438
  O      -3.354751     -3.170766      3.995415
  C      -3.171738     -3.211468      1.591509
  C      -3.864115     -1.873897      1.537598
  C      -5.255214     -1.760451      1.452164
  C      -5.809456     -0.482105      1.560572
  N      -5.105544      0.633365      1.754404
  C      -3.751674      0.535080      1.855716
  C      -3.105355     -0.718292      1.706464
  C      -0.569836     -3.659205      4.295220
  C      -7.769358     -6.946024     12.749194
  C      -7.778895     -7.218477     11.256967
  O      -7.861636     -8.349776     10.783071
  N      -7.686167     -6.074504     10.491284
  C      -7.664545     -5.939400      9.093327
  C      -7.738122     -7.031711      8.206878
  C      -7.707155     -6.802422      6.834963
  C      -7.604661     -5.507503      6.340680
  F      -7.580019     -5.361560      4.990056
  C      -7.531670     -4.393041      7.190008
  C      -7.419283     -2.951687      6.774758
  O      -7.378827     -2.078965      7.637918
  C      -7.339709     -2.611045      5.295800
  C      -7.209759     -1.141539      5.016070
  C      -8.328771     -0.327147      4.789927
  C      -8.097885      1.009121      4.455985
  N      -6.892654      1.574810      4.371564
  C      -5.806701      0.813451      4.653484
  C      -5.949357     -0.566138      4.951527
  C      -7.563991     -4.648861      8.569576
  H     -12.115101      2.372390      6.431815
  H     -12.613852      2.153633      8.125590
  H     -12.782228      3.756542      7.348412
  H     -10.270181      1.290979      7.741579
  H      -8.296298      0.123048      7.759124
  H      -5.911311      0.040657      8.250166
  H      -5.532430      6.644762      9.102286
  H      -7.212026      6.081390      8.856619
  H      -7.913996      5.246799      6.655960
  H      -7.270885      4.129244      4.496613
  H      -3.696612      5.601270      7.588695
  H      -8.440274      4.257834      8.968627
  H       3.525737     -2.347309      6.847169
  H       2.374041     -1.516791      7.935111
  H       2.587737     -3.290539      8.028547
  H       2.378205     -4.279107      5.721958
  H       2.218478     -5.569430      3.837556
  H       0.834401     -6.421032      1.945208
  H      -2.320450     -3.248614      0.898420
  H      -3.861309     -4.022749      1.305223
  H      -5.889974     -2.638443      1.325126
  H      -6.894885     -0.348542      1.496176
  H      -2.021547     -0.801758      1.811706
  H      -0.985257     -2.898897      4.951472
  H      -7.851203     -7.897932     13.282521
  H      -6.838493     -6.441491     13.048500
  H      -8.611145     -6.297010     13.033311
  H      -7.621420     -5.199072     11.004605
  H      -7.816797     -8.041116      8.601737
  H      -7.761989     -7.633488      6.131123
  H      -8.224238     -3.033686      4.793004
  H      -6.474459     -3.155575      4.881730
  H      -9.343483     -0.727293      4.827316
  H      -8.944711      1.667909      4.229395
  H      -5.075218     -1.206099      5.075902
  H      -7.504739     -3.780362      9.230227
  N      -4.125458      4.215001      2.365497
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.705181028467
  N      -3.081243      4.369232      5.096428
  Mo     -3.834531      3.118806      3.608060
  N      -4.632662      1.457811      4.642798
  C      -3.484493      0.657839      5.066557
  C      -2.264683      1.508078      5.445004
  N      -1.756956      2.365075      4.325372
  C      -0.914199      3.487251      4.820434
  C      -1.772630      4.403509      5.688721
  C      -1.032163      1.548812      3.301558
  C      -1.738877      1.780590      1.973174
  N      -3.165279      1.664746      2.178603
  H      -1.343938      5.421593      5.697008
  H      -1.794313      4.057049      6.739986
  H      -0.563931      4.030401      3.931657
  H      -0.037873      3.099417      5.365451
  H      -1.377216      1.091521      1.191995
  H      -1.514378      2.805596      1.622733
  H      -1.094135      0.490768      3.588982
  H       0.029974      1.835758      3.281591
  H      -3.733867      0.100946      5.987125
  H      -3.213419     -0.098654      4.305338
  H      -2.545189      2.163326      6.277851
  H      -1.454292      0.841477      5.783831
  C     -12.011786      2.896389      7.104682
  C     -10.654058      3.294773      7.652049
  O     -10.355563      4.460652      7.911717
  N      -9.797893      2.231451      7.824338
  C      -8.454469      2.236300      8.240783
  C      -7.722024      1.050812      8.073942
  C      -6.377627      0.997275      8.418082
  C      -5.762591      2.130364      8.935126
  F      -4.429739      2.076409      9.186327
  C      -6.461988      3.328560      9.123830
  C      -5.770950      4.579877      9.575610
  O      -4.933535      4.583854     10.463487
  C      -6.100819      5.852983      8.769417
  C      -5.806559      5.532590      7.325090
  C      -6.838336      5.189707      6.435738
  C      -6.519087      4.557515      5.238529
  N      -5.254446      4.321398      4.903129
  C      -4.231029      4.764652      5.690124
  C      -4.474508      5.372380      6.931916
  C      -7.821110      3.363611      8.773480
  C       2.445856     -2.383780      7.423931
  C       1.333605     -2.552385      6.406914
  O       0.416095     -1.745050      6.279015
  N       1.456047     -3.694689      5.643117
  C       0.638629     -4.144617      4.590896
  C       1.157357     -5.137305      3.739630
  C       0.407701     -5.622275      2.673908
  C      -0.856824     -5.095396      2.444648
  F      -1.576078     -5.585397      1.400144
  C      -1.414156     -4.122348      3.278808
  C      -2.778091     -3.528943      3.081367
  O      -3.452276     -3.221194      4.055073
  C      -3.250598     -3.246914      1.652443
  C      -3.940149     -1.908049      1.595771
  C      -5.331355     -1.793333      1.512740
  C      -5.881585     -0.513754      1.615179
  N      -5.176235      0.601362      1.804773
  C      -3.822771      0.501946      1.904251
  C      -3.178862     -0.753482      1.757690
  C      -0.656248     -3.663448      4.367283
  C      -7.494203     -7.085196     12.673869
  C      -7.590056     -7.320552     11.178381
  O      -7.717633     -8.438194     10.683676
  N      -7.520365     -6.160180     10.435751
  C      -7.573843     -5.991895      9.042298
  C      -7.710954     -7.061219      8.135731
  C      -7.752156     -6.798517      6.770137
  C      -7.658887     -5.493553      6.301621
  F      -7.706122     -5.314300      4.955641
  C      -7.523732     -4.401639      7.171687
  C      -7.412630     -2.952691      6.784724
  O      -7.309166     -2.103756      7.664365
  C      -7.406127     -2.578579      5.311550
  C      -7.268576     -1.104968      5.050360
  C      -8.382766     -0.278981      4.847419
  C      -8.147176      1.057863      4.519793
  N      -6.938457      1.614749      4.424537
  C      -5.856393      0.842582      4.687578
  C      -6.002810     -0.537963      4.974879
  C      -7.484163     -4.690598      8.544341
  H     -11.909092      2.419716      6.118146
  H     -12.510204      2.180886      7.775333
  H     -12.631786      3.792754      7.008150
  H     -10.145249      1.323921      7.524995
  H      -8.176931      0.159630      7.639330
  H      -5.814169      0.079362      8.251766
  H      -5.468888      6.660336      9.160516
  H      -7.156818      6.130641      8.902645
  H      -7.883457      5.320954      6.713616
  H      -7.279583      4.177429      4.558219
  H      -3.652512      5.622540      7.603897
  H      -8.393308      4.278715      8.890686
  H       3.422703     -2.301200      6.924154
  H       2.259805     -1.474064      8.002637
  H       2.487407     -3.245471      8.106299
  H       2.294542     -4.247030      5.802229
  H       2.161636     -5.530475      3.913157
  H       0.795265     -6.401053      2.016988
  H      -2.396973     -3.285065      0.962613
  H      -3.941610     -4.056533      1.365362
  H      -5.967351     -2.670990      1.390970
  H      -6.966506     -0.377945      1.548979
  H      -2.094927     -0.839876      1.858435
  H      -1.084808     -2.910359      5.023347
  H      -7.563369     -8.048587     13.187829
  H      -6.539669     -6.603558     12.933471
  H      -8.307470     -6.429950     13.019757
  H      -7.413604     -5.298426     10.965010
  H      -7.781919     -8.078926      8.509817
  H      -7.857020     -7.611221      6.050836
  H      -8.319452     -2.981585      4.846136
  H      -6.569185     -3.124911      4.844613
  H      -9.400250     -0.672280      4.891505
  H      -8.991654      1.724330      4.307930
  H      -5.132063     -1.185028      5.082363
  H      -7.376840     -3.839147      9.220809
  N      -4.211799      4.177636      2.384692
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.706174931564
  N      -3.078838      4.387978      5.090884
  Mo     -3.843855      3.121527      3.616611
  N      -4.666761      1.479279      4.633104
  C      -3.526542      0.673166      5.073183
  C      -2.300642      1.511625      5.458042
  N      -1.769565      2.357488      4.341086
  C      -0.920086      3.472539      4.838002
  C      -1.774621      4.400988      5.696129
  C      -1.049463      1.531574      3.322324
  C      -1.756879      1.759085      1.993480
  N      -3.182659      1.648552      2.200552
  H      -1.330664      5.412374      5.708965
  H      -1.811682      4.054800      6.746858
  H      -0.557681      4.007566      3.949251
  H      -0.051073      3.077965      5.390293
  H      -1.397840      1.067719      1.213158
  H      -1.527450      2.782436      1.640539
  H      -1.113498      0.475972      3.618001
  H       0.013240      1.816421      3.299980
  H      -3.790989      0.125236      5.994819
  H      -3.254358     -0.089015      4.318601
  H      -2.579819      2.174520      6.285222
  H      -1.501975      0.836636      5.807932
  C     -11.890539      2.784911      7.009994
  C     -10.556177      3.208390      7.594524
  O     -10.284314      4.380765      7.854304
  N      -9.688250      2.160812      7.797510
  C      -8.354154      2.192844      8.240857
  C      -7.598653      1.020114      8.094970
  C      -6.259290      0.993856      8.457137
  C      -5.671649      2.143574      8.971871
  F      -4.340580      2.115739      9.237892
  C      -6.397335      3.329864      9.144187
  C      -5.738908      4.598276      9.597364
  O      -4.907403      4.624046     10.490548
  C      -6.084759      5.862407      8.781813
  C      -5.794079      5.546402      7.335665
  C      -6.830426      5.214114      6.447410
  C      -6.517243      4.578366      5.249658
  N      -5.253672      4.332875      4.915514
  C      -4.226448      4.778430      5.694144
  C      -4.463584      5.383501      6.938560
  C      -7.751914      3.334667      8.776852
  C       2.295568     -2.371249      7.514580
  C       1.202739     -2.545256      6.477610
  O       0.284062     -1.742207      6.332477
  N       1.342614     -3.687915      5.717751
  C       0.545908     -4.138855      4.650511
  C       1.086878     -5.122217      3.802327
  C       0.357958     -5.609787      2.723570
  C      -0.908004     -5.093556      2.478493
  F      -1.608097     -5.586230      1.422138
  C      -1.486227     -4.129076      3.308191
  C      -2.852631     -3.547907      3.091801
  O      -3.547112     -3.256265      4.056040
  C      -3.302337     -3.258514      1.657260
  C      -3.980679     -1.914076      1.595518
  C      -5.370066     -1.788339      1.495815
  C      -5.910900     -0.504659      1.593094
  N      -5.199568      0.604318      1.795764
  C      -3.848013      0.494496      1.911214
  C      -3.212083     -0.765892      1.768440
  C      -0.749490     -3.668135      4.410143
  C      -7.344321     -7.063903     12.631496
  C      -7.480195     -7.297301     11.138820
  O      -7.626075     -8.414023     10.647347
  N      -7.424127     -6.136788     10.395287
  C      -7.513888     -5.968006      9.003830
  C      -7.678090     -7.036708      8.101130
  C      -7.754913     -6.773524      6.737200
  C      -7.670356     -5.468999      6.266642
  F      -7.752287     -5.288934      4.922285
  C      -7.508191     -4.377801      7.132847
  C      -7.401443     -2.929639      6.742343
  O      -7.270222     -2.079799      7.617944
  C      -7.439419     -2.554556      5.269986
  C      -7.305094     -1.080933      5.011486
  C      -8.417342     -0.256308      4.797141
  C      -8.181106      1.082461      4.476450
  N      -6.972117      1.641277      4.397568
  C      -5.893326      0.867301      4.667947
  C      -6.039586     -0.512774      4.950353
  C      -7.433349     -4.666802      8.503950
  H     -11.752263      2.305613      6.029189
  H     -12.396660      2.064018      7.668793
  H     -12.521708      3.670669      6.891238
  H     -10.010069      1.246369      7.490837
  H      -8.031672      0.118491      7.661263
  H      -5.676284      0.084391      8.308629
  H      -5.461279      6.676141      9.173179
  H      -7.142964      6.129971      8.919668
  H      -7.874348      5.353063      6.725777
  H      -7.280317      4.199229      4.571690
  H      -3.639309      5.630775      7.608512
  H      -8.344422      4.238266      8.882020
  H       3.281199     -2.285101      7.033298
  H       2.094766     -1.461903      8.088764
  H       2.328787     -3.232086      8.198307
  H       2.180609     -4.236888      5.890646
  H       2.092059     -5.506402      3.989282
  H       0.762393     -6.382149      2.069488
  H      -2.439062     -3.300431      0.979908
  H      -3.994389     -4.062302      1.357125
  H      -6.011068     -2.660706      1.363943
  H      -6.993780     -0.360356      1.511264
  H      -2.130194     -0.861658      1.880837
  H      -1.194800     -2.921895      5.062840
  H      -7.405649     -8.027647     13.145613
  H      -6.380872     -6.588052     12.867352
  H      -8.144149     -6.404530     12.999825
  H      -7.300124     -5.275749     10.921878
  H      -7.742459     -8.054150      8.476859
  H      -7.881310     -7.585678      6.020877
  H      -8.364542     -2.957094      4.828519
  H      -6.616901     -3.101934      4.778567
  H      -9.434496     -0.651506      4.828164
  H      -9.024575      1.747747      4.257801
  H      -5.169953     -1.158622      5.065540
  H      -7.305657     -3.815717      9.177093
  N      -4.258205      4.155539      2.383641
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.707127367639
  N      -3.080298      4.411423      5.075643
  Mo     -3.861792      3.120382      3.624562
  N      -4.701017      1.497380      4.643955
  C      -3.567427      0.687803      5.097789
  C      -2.335227      1.518270      5.477621
  N      -1.789347      2.347893      4.355621
  C      -0.931620      3.459105      4.844778
  C      -1.778921      4.405834      5.689166
  C      -1.076675      1.506566      3.344672
  C      -1.787673      1.722894      2.016304
  N      -3.212660      1.621868      2.229341
  H      -1.318745      5.409993      5.698010
  H      -1.827455      4.067264      6.741817
  H      -0.559123      3.980211      3.951915
  H      -0.068779      3.061461      5.404950
  H      -1.434218      1.023859      1.240300
  H      -1.553179      2.742278      1.654036
  H      -1.143377      0.454952      3.654351
  H      -0.012968      1.787184      3.316107
  H      -3.841040      0.153848      6.024922
  H      -3.298781     -0.083734      4.351995
  H      -2.609676      2.192569      6.297282
  H      -1.544627      0.839033      5.837633
  C     -11.752356      2.747614      6.852597
  C     -10.446762      3.187661      7.487627
  O     -10.200089      4.363813      7.756979
  N      -9.575873      2.150585      7.726597
  C      -8.255272      2.200030      8.207073
  C      -7.485115      1.034233      8.089537
  C      -6.155570      1.022496      8.486266
  C      -5.590932      2.183120      9.003883
  F      -4.265924      2.169104      9.300632
  C      -6.333577      3.363538      9.149123
  C      -5.700361      4.643979      9.602760
  O      -4.885791      4.691225     10.511143
  C      -6.063415      5.899316      8.781309
  C      -5.779389      5.580176      7.334841
  C      -6.823071      5.251058      6.453051
  C      -6.519238      4.606401      5.257131
  N      -5.257252      4.350617      4.921398
  C      -4.224513      4.801107      5.687448
  C      -4.452207      5.410524      6.931735
  C      -7.679258      3.351047      8.751178
  C       2.156299     -2.341633      7.603056
  C       1.075825     -2.525122      6.554881
  O       0.156766     -1.725184      6.394319
  N       1.228336     -3.671281      5.802612
  C       0.446488     -4.129357      4.727164
  C       1.006108     -5.107765      3.885255
  C       0.293421     -5.604586      2.799885
  C      -0.975483     -5.101836      2.541815
  F      -1.660510     -5.604087      1.479913
  C      -1.571780     -4.142389      3.364259
  C      -2.941938     -3.575823      3.132953
  O      -3.650740     -3.294246      4.089881
  C      -3.375411     -3.283161      1.694137
  C      -4.041727     -1.932923      1.625506
  C      -5.429108     -1.794097      1.513715
  C      -5.958550     -0.504917      1.602706
  N      -5.238582      0.597816      1.809542
  C      -3.888829      0.475516      1.936110
  C      -3.263779     -0.791434      1.801668
  C      -0.851325     -3.672172      4.473433
  C      -7.143973     -7.144520     12.548529
  C      -7.332620     -7.354791     11.058174
  O      -7.500327     -8.463852     10.555913
  N      -7.296511     -6.183578     10.330144
  C      -7.433976     -5.994644      8.945192
  C      -7.634360     -7.050037      8.034144
  C      -7.757648     -6.767745      6.677437
  C      -7.683693     -5.457307      6.222416
  F      -7.811251     -5.258260      4.884139
  C      -7.486030     -4.378738      7.097328
  C      -7.385241     -2.926238      6.721955
  O      -7.211786     -2.088441      7.602283
  C      -7.478686     -2.531831      5.256984
  C      -7.344850     -1.056307      5.011946
  C      -8.455288     -0.229375      4.799855
  C      -8.217423      1.112008      4.488405
  N      -7.007588      1.669805      4.414268
  C      -5.930898      0.891332      4.680351
  C      -6.078862     -0.489189      4.957184
  C      -7.364920     -4.686657      8.461031
  H     -11.570809      2.270647      5.877741
  H     -12.274487      2.019606      7.490724
  H     -12.389229      3.625774      6.710062
  H      -9.873997      1.232404      7.407125
  H      -7.901307      0.126387      7.652826
  H      -5.560417      0.116117      8.365014
  H      -5.447077      6.720098      9.169504
  H      -7.123916      6.156379      8.922805
  H      -7.864788      5.397605      6.735249
  H      -7.286616      4.224201      4.585724
  H      -3.623592      5.656538      7.596728
  H      -8.283317      4.249119      8.836441
  H       3.147283     -2.255001      7.133034
  H       1.945744     -1.429767      8.169740
  H       2.185006     -3.198535      8.291889
  H       2.066873     -4.215740      5.986828
  H       2.013320     -5.481063      4.082902
  H       0.712484     -6.373597      2.151139
  H      -2.505553     -3.331444      1.025612
  H      -4.069109     -4.082351      1.386035
  H      -6.077077     -2.660756      1.378298
  H      -7.039349     -0.351105      1.510257
  H      -2.183564     -0.896871      1.921102
  H      -1.311544     -2.929994      5.120304
  H      -7.192797     -8.115932     13.049424
  H      -6.170514     -6.677089     12.758735
  H      -7.926659     -6.487026     12.955025
  H      -7.150725     -5.330757     10.864348
  H      -7.690377     -8.072243      8.398095
  H      -7.912603     -7.569389      5.954903
  H      -8.420835     -2.925835      4.845030
  H      -6.678441     -3.077515      4.727590
  H      -9.472705     -0.624315      4.824612
  H      -9.060248      1.778738      4.272160
  H      -5.210332     -1.136439      5.069196
  H      -7.209870     -3.845442      9.140739
  N      -4.299489      4.126686      2.378305
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.708026838202
  N      -3.076193      4.440284      5.054494
  Mo     -3.874280      3.124449      3.624003
  N      -4.735326      1.517763      4.653226
  C      -3.611093      0.704307      5.124247
  C      -2.372712      1.525403      5.498462
  N      -1.809764      2.335862      4.370276
  C      -0.941722      3.441171      4.853093
  C      -1.780110      4.409870      5.680050
  C      -1.103169      1.476020      3.370842
  C      -1.811507      1.682857      2.040613
  N      -3.236575      1.598541      2.255215
  H      -1.298769      5.404170      5.685859
  H      -1.843762      4.079601      6.734478
  H      -0.553903      3.945641      3.957129
  H      -0.088692      3.038453      5.425111
  H      -1.464375      0.973465      1.271242
  H      -1.566353      2.696738      1.668436
  H      -1.178243      0.429131      3.695112
  H      -0.037084      1.747391      3.341365
  H      -3.895461      0.186729      6.057445
  H      -3.346762     -0.078035      4.388578
  H      -2.642238      2.213204      6.308787
  H      -1.590662      0.842762      5.870933
  C     -11.610650      2.689349      6.694695
  C     -10.343330      3.152819      7.387850
  O     -10.131223      4.333803      7.668317
  N      -9.464888      2.131672      7.662913
  C      -8.158420      2.205565      8.177332
  C      -7.369086      1.050665      8.085798
  C      -6.048822      1.059112      8.512544
  C      -5.510448      2.232591      9.029548
  F      -4.191402      2.238471      9.352536
  C      -6.273266      3.403233      9.148266
  C      -5.667608      4.696888      9.599456
  O      -4.866097      4.766900     10.518873
  C      -6.045156      5.941150      8.768439
  C      -5.763599      5.620684      7.321332
  C      -6.812880      5.299213      6.441296
  C      -6.516265      4.648192      5.246628
  N      -5.254881      4.379881      4.912242
  C      -4.218670      4.830712      5.670002
  C      -4.439735      5.442428      6.915357
  C      -7.611362      3.368369      8.725994
  C       2.003138     -2.322659      7.709610
  C       0.937092     -2.510978      6.647711
  O       0.020997     -1.710513      6.470202
  N       1.098854     -3.661770      5.904057
  C       0.331615     -4.125263      4.819983
  C       0.907229     -5.101710      3.986366
  C       0.210599     -5.606474      2.894144
  C      -1.059126     -5.113184      2.620830
  F      -1.729281     -5.623620      1.553107
  C      -1.670957     -4.156064      3.434021
  C      -3.042100     -3.598727      3.186992
  O      -3.765511     -3.327783      4.136261
  C      -3.460328     -3.305049      1.743867
  C      -4.110501     -1.947291      1.665409
  C      -5.495000     -1.789878      1.542176
  C      -6.008489     -0.492972      1.620205
  N      -5.275398      0.601462      1.826003
  C      -3.927823      0.461582      1.961942
  C      -3.319016     -0.814639      1.840784
  C      -0.966448     -3.677560      4.550518
  C      -6.895674     -7.240881     12.440285
  C      -7.152951     -7.422121     10.956451
  O      -7.352434     -8.521175     10.442827
  N      -7.139741     -6.237945     10.248474
  C      -7.338358     -6.023367      8.874676
  C      -7.590020     -7.061249      7.956175
  C      -7.772656     -6.755142      6.611312
  C      -7.707339     -5.437901      6.175795
  F      -7.894497     -5.215102      4.848065
  C      -7.459322     -4.375818      7.058661
  C      -7.361206     -2.918991      6.701126
  O      -7.129887     -2.097133      7.583315
  C      -7.524975     -2.501667      5.248473
  C      -7.389823     -1.024670      5.013694
  C      -8.497582     -0.193356      4.804889
  C      -8.254752      1.149197      4.497093
  N      -7.043227      1.703885      4.424663
  C      -5.968888      0.920099      4.687753
  C      -6.122515     -0.460963      4.960985
  C      -7.279108     -4.707396      8.410347
  H     -11.376132      2.219482      5.727622
  H     -12.146304      1.948179      7.305918
  H     -12.257396      3.555783      6.526778
  H      -9.730457      1.209537      7.325640
  H      -7.767578      0.135750      7.646758
  H      -5.440210      0.158660      8.416883
  H      -5.437389      6.769215      9.155046
  H      -7.108438      6.187156      8.908747
  H      -7.852743      5.455033      6.724897
  H      -7.286298      4.265911      4.578411
  H      -3.607920      5.682412      7.578676
  H      -8.229389      4.258165      8.794081
  H       3.000915     -2.239466      7.253495
  H       1.785389     -1.407627      8.268551
  H       2.022070     -3.176015      8.403250
  H       1.935306     -4.204841      6.101509
  H       1.914748     -5.467475      4.196408
  H       0.642491     -6.374104      2.252188
  H      -2.584803     -3.363356      1.083309
  H      -4.156407     -4.099615      1.429529
  H      -6.153559     -2.648572      1.406473
  H      -7.086538     -0.326530      1.518889
  H      -2.240820     -0.932289      1.967189
  H      -1.440197     -2.937273      5.189640
  H      -6.931118     -8.221364     12.924524
  H      -5.909611     -6.785685     12.615956
  H      -7.652816     -6.584650     12.894467
  H      -6.963161     -5.395901     10.790299
  H      -7.639072     -8.088842      8.305767
  H      -7.968039     -7.543053      5.883440
  H      -8.488268     -2.884954      4.877293
  H      -6.756540     -3.046803      4.672580
  H      -9.516255     -0.585604      4.826972
  H      -9.096140      1.818275      4.282333
  H      -5.255894     -1.110374      5.071924
  H      -7.085016     -3.879242      9.096029
  N      -4.316134      4.108415      2.361674
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.708672646279
  N      -3.052351      4.462848      5.002985
  Mo     -3.861126      3.120146      3.591276
  N      -4.735562      1.521394      4.639732
  C      -3.619152      0.708302      5.127119
  C      -2.379272      1.526522      5.495546
  N      -1.805525      2.319467      4.359423
  C      -0.930740      3.422240      4.835377
  C      -1.763221      4.411219      5.642568
  C      -1.099687      1.442022      3.375063
  C      -1.800741      1.637158      2.040726
  N      -3.226819      1.569395      2.251983
  H      -1.262960      5.396287      5.645340
  H      -1.842690      4.090514      6.698927
  H      -0.528238      3.910417      3.936687
  H      -0.087381      3.018710      5.421419
  H      -1.456998      0.916047      1.280898
  H      -1.545276      2.644891      1.657497
  H      -1.183056      0.399884      3.713297
  H      -0.031421      1.704877      3.347989
  H      -3.911675      0.204505      6.064785
  H      -3.356550     -0.083092      4.400414
  H      -2.647705      2.226400      6.296218
  H      -1.601849      0.845424      5.880880
  C     -11.612627      2.638672      6.805115
  C     -10.348030      3.130174      7.483967
  O     -10.160115      4.316005      7.764724
  N      -9.446017      2.127811      7.751572
  C      -8.129115      2.229923      8.233284
  C      -7.324104      1.084836      8.141820
  C      -5.996502      1.115241      8.547853
  C      -5.465644      2.301904      9.040639
  F      -4.142848      2.330138      9.346698
  C      -6.240276      3.463828      9.149454
  C      -5.640728      4.768093      9.571109
  O      -4.837055      4.861037     10.487637
  C      -6.017953      5.993397      8.714658
  C      -5.736454      5.657611      7.269399
  C      -6.787782      5.335703      6.389199
  C      -6.494591      4.676241      5.198116
  N      -5.232913      4.399028      4.864862
  C      -4.196162      4.852093      5.617713
  C      -4.415242      5.468186      6.863304
  C      -7.585670      3.408673      8.751465
  C       1.861558     -2.279483      7.817511
  C       0.816949     -2.478175      6.736444
  O      -0.098058     -1.680971      6.535855
  N       0.996776     -3.633704      6.003733
  C       0.252177     -4.107984      4.907946
  C       0.851499     -5.082146      4.088119
  C       0.178511     -5.599541      2.986819
  C      -1.092018     -5.121055      2.690069
  F      -1.739200     -5.644261      1.614240
  C      -1.727038     -4.166762      3.488250
  C      -3.099758     -3.624417      3.218321
  O      -3.840555     -3.360057      4.156167
  C      -3.497986     -3.333176      1.768969
  C      -4.135391     -1.969981      1.676624
  C      -5.516525     -1.797389      1.537371
  C      -6.017601     -0.493959      1.601775
  N      -5.274980      0.594228      1.808341
  C      -3.930264      0.439815      1.959125
  C      -3.334449     -0.843962      1.853637
  C      -1.045966     -3.675204      4.614433
  C      -6.758912     -7.324364     12.335281
  C      -7.059107     -7.484331     10.857077
  O      -7.285360     -8.575457     10.336115
  N      -7.051863     -6.291372     10.163328
  C      -7.286019     -6.056748      8.798221
  C      -7.577186     -7.079719      7.874526
  C      -7.794287     -6.754922      6.539060
  C      -7.724747     -5.433052      6.118524
  F      -7.948313     -5.192191      4.799429
  C      -7.437458     -4.384829      7.007066
  C      -7.330615     -2.925401      6.664031
  O      -7.056447     -2.118822      7.547635
  C      -7.545165     -2.488456      5.223398
  C      -7.403653     -1.011295      4.989799
  C      -8.507324     -0.176983      4.767845
  C      -8.255390      1.163880      4.454835
  N      -7.041960      1.715596      4.392154
  C      -5.971184      0.929789      4.667048
  C      -6.134334     -0.450947      4.944632
  C      -7.222655     -4.735419      8.349028
  H     -11.377383      2.177144      5.834012
  H     -12.123469      1.882554      7.419533
  H     -12.281484      3.490328      6.647833
  H      -9.694237      1.200822      7.413062
  H      -7.723552      0.160099      7.722235
  H      -5.378640      0.221137      8.457135
  H      -5.410280      6.827266      9.089444
  H      -7.082137      6.239071      8.847879
  H      -7.826733      5.499755      6.671712
  H      -7.265582      4.292065      4.532141
  H      -3.581245      5.705706      7.525239
  H      -8.212765      4.291787      8.821655
  H       2.868018     -2.196105      7.380515
  H       1.630382     -1.361594      8.366574
  H       1.869814     -3.128612      8.516818
  H       1.831958     -4.171590      6.220100
  H       1.859288     -5.436546      4.316622
  H       0.629249     -6.365588      2.355745
  H      -2.614622     -3.399813      1.119393
  H      -4.193470     -4.125338      1.447311
  H      -6.183355     -2.649709      1.400041
  H      -7.092663     -0.317746      1.488109
  H      -2.258414     -0.969867      1.991456
  H      -1.539630     -2.937682      5.241725
  H      -6.793202     -8.310577     12.808232
  H      -5.762851     -6.883160     12.489879
  H      -7.495103     -6.664891     12.818605
  H      -6.851032     -5.458088     10.710244
  H      -7.629512     -8.110841      8.213479
  H      -8.020612     -7.531294      5.807560
  H      -8.525390     -2.859780      4.885709
  H      -6.804767     -3.035891      4.613525
  H      -9.527709     -0.566130      4.781167
  H      -9.092832      1.833687      4.227007
  H      -5.270146     -1.101616      5.067117
  H      -6.998006     -3.918566      9.039098
  N      -4.285444      4.089690      2.311377
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.709561981533
  N      -3.053138      4.466941      4.987030
  Mo     -3.881727      3.112533      3.593014
  N      -4.761355      1.526614      4.643368
  C      -3.648501      0.706926      5.127626
  C      -2.403063      1.517929      5.493708
  N      -1.824766      2.303380      4.355219
  C      -0.941180      3.400274      4.825866
  C      -1.765236      4.397781      5.630059
  C      -1.126941      1.419044      3.371541
  C      -1.834859      1.611102      2.039680
  N      -3.259962      1.548978      2.260429
  H      -1.252943      5.376589      5.635233
  H      -1.852609      4.078102      6.686123
  H      -0.536314      3.882690      3.924993
  H      -0.099621      2.993909      5.412453
  H      -1.498027      0.885729      1.280948
  H      -1.577648      2.616144      1.650355
  H      -1.210893      0.378388      3.714031
  H      -0.058254      1.679160      3.335986
  H      -3.943232      0.204829      6.065287
  H      -3.392566     -0.085409      4.399209
  H      -2.666164      2.221462      6.292939
  H      -1.631727      0.831292      5.881458
  C     -11.472207      2.604127      6.717385
  C     -10.224662      3.096113      7.426840
  O     -10.052358      4.278612      7.729308
  N      -9.318900      2.098081      7.698695
  C      -8.010549      2.208023      8.200815
  C      -7.192850      1.071034      8.115481
  C      -5.872393      1.113667      8.542961
  C      -5.361025      2.302991      9.053430
  F      -4.044272      2.342652      9.382949
  C      -6.149014      3.457229      9.156000
  C      -5.574581      4.771436      9.586419
  O      -4.777930      4.877607     10.507201
  C      -5.978543      5.991129      8.732899
  C      -5.715747      5.652934      7.285994
  C      -6.775985      5.331550      6.417710
  C      -6.495813      4.670517      5.225297
  N      -5.238461      4.393843      4.877808
  C      -4.192736      4.849567      5.617293
  C      -4.398384      5.461803      6.866113
  C      -7.486972      3.389064      8.734018
  C       1.689497     -2.184265      7.912519
  C       0.668398     -2.404406      6.813348
  O      -0.251218     -1.619684      6.587785
  N       0.873650     -3.564615      6.095514
  C       0.154692     -4.055801      4.990196
  C       0.781679     -5.024704      4.185151
  C       0.133552     -5.558289      3.076815
  C      -1.139242     -5.100900      2.757836
  F      -1.761712     -5.639606      1.675315
  C      -1.801017     -4.151769      3.540395
  C      -3.177942     -3.633261      3.245389
  O      -3.938210     -3.375741      4.169354
  C      -3.555856     -3.350200      1.789070
  C      -4.185618     -1.984433      1.684988
  C      -5.565332     -1.806094      1.538864
  C      -6.059789     -0.500107      1.597076
  N      -5.313508      0.585247      1.806114
  C      -3.970518      0.425024      1.963490
  C      -3.380378     -0.862086      1.862021
  C      -1.145041     -3.644367      4.674313
  C      -6.640224     -7.353234     12.268305
  C      -6.973294     -7.507274     10.796508
  O      -7.217268     -8.595287     10.277529
  N      -6.974257     -6.312592     10.106202
  C      -7.237001     -6.071187      8.747388
  C      -7.553854     -7.088191      7.825711
  C      -7.799249     -6.755665      6.497069
  C      -7.733132     -5.431855      6.081413
  F      -7.985636     -5.184085      4.768996
  C      -7.420442     -4.389530      6.968231
  C      -7.314159     -2.928209      6.631989
  O      -7.012455     -2.128370      7.513680
  C      -7.574682     -2.477754      5.203554
  C      -7.433293     -0.999527      4.982961
  C      -8.535183     -0.163156      4.758852
  C      -8.280134      1.177991      4.451830
  N      -7.066008      1.727902      4.395676
  C      -5.998377      0.938978      4.670571
  C      -6.164021     -0.440435      4.945536
  C      -7.176668     -4.748360      8.302916
  H     -11.214594      2.162423      5.742650
  H     -11.985615      1.831988      7.309458
  H     -12.147429      3.451304      6.563122
  H      -9.549827      1.174803      7.338525
  H      -7.574943      0.144513      7.682916
  H      -5.244594      0.226340      8.454774
  H      -5.375570      6.835073      9.092578
  H      -7.043110      6.224724      8.885586
  H      -7.812067      5.496522      6.711086
  H      -7.274073      4.283513      4.569278
  H      -3.556976      5.699411      7.518765
  H      -8.124526      4.265435      8.797921
  H       2.703216     -2.093638      7.493879
  H       1.437950     -1.264097      8.448669
  H       1.693313     -3.026963      8.619722
  H       1.710589     -4.091361      6.331703
  H       1.791197     -5.362381      4.431056
  H       0.605441     -6.320909      2.457026
  H      -2.665709     -3.423439      1.150021
  H      -4.253400     -4.139308      1.464121
  H      -6.235677     -2.655679      1.401410
  H      -7.133577     -0.318772      1.477028
  H      -2.305724     -0.992615      2.006907
  H      -1.659977     -2.911961      5.290747
  H      -6.670729     -8.340297     12.739802
  H      -5.638027     -6.918991     12.402056
  H      -7.361679     -6.690072     12.768686
  H      -6.757339     -5.482242     10.651607
  H      -7.603683     -8.120749      8.160804
  H      -8.045657     -7.527359      5.767061
  H      -8.566667     -2.840970      4.892953
  H      -6.855844     -3.021111      4.565045
  H      -9.555884     -0.551123      4.764948
  H      -9.115409      1.849988      4.222411
  H      -5.301161     -1.092857      5.069508
  H      -6.932341     -3.936140      8.991845
  N      -4.324210      4.071557      2.313484
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.710327188371
  N      -3.036973      4.465224      4.951621
  Mo     -3.889186      3.101368      3.574760
  N      -4.777439      1.527821      4.632978
  C      -3.669140      0.698758      5.111281
  C      -2.416261      1.500982      5.473612
  N      -1.834357      2.277999      4.331377
  C      -0.938747      3.367610      4.795094
  C      -1.750479      4.375724      5.597234
  C      -1.146550      1.385000      3.348815
  C      -1.859986      1.575751      2.019240
  N      -3.283933      1.523537      2.250541
  H      -1.223899      5.346888      5.604382
  H      -1.845448      4.057620      6.652985
  H      -0.531646      3.842580      3.891259
  H      -0.099294      2.956604      5.381447
  H      -1.533369      0.843546      1.262748
  H      -1.598051      2.576413      1.622181
  H      -1.235035      0.346293      3.695296
  H      -0.076650      1.638907      3.306018
  H      -3.965435      0.197048      6.048433
  H      -3.422680     -0.094660      4.380678
  H      -2.672141      2.208943      6.271237
  H      -1.650902      0.808696      5.862912
  C     -11.375317      2.557196      6.720437
  C     -10.132862      3.053019      7.435722
  O      -9.976406      4.231399      7.759949
  N      -9.211088      2.063396      7.686006
  C      -7.903157      2.184019      8.186373
  C      -7.071994      1.056955      8.092541
  C      -5.753119      1.113530      8.522352
  C      -5.256072      2.304433      9.044204
  F      -3.941244      2.357147      9.380043
  C      -6.056432      3.449403      9.152414
  C      -5.497275      4.770727      9.584716
  O      -4.701597      4.885282     10.504585
  C      -5.919067      5.985834      8.732293
  C      -5.674279      5.646997      7.283151
  C      -6.743412      5.330423      6.425366
  C      -6.478098      4.669347      5.230568
  N      -5.226185      4.390352      4.868443
  C      -4.170906      4.843476      5.596646
  C      -4.361443      5.451976      6.849086
  C      -7.393093      3.367340      8.728174
  C       1.488685     -2.053738      8.036800
  C       0.498426     -2.301500      6.915686
  O      -0.424138     -1.531291      6.656120
  N       0.735566     -3.467889      6.218690
  C       0.049963     -3.981795      5.102661
  C       0.711086     -4.945597      4.319509
  C       0.095108     -5.500845      3.203632
  C      -1.179192     -5.070308      2.855083
  F      -1.770022     -5.630762      1.766142
  C      -1.874133     -4.126664      3.615402
  C      -3.255301     -3.638443      3.289658
  O      -4.039673     -3.393118      4.196614
  C      -3.613348     -3.374137      1.824708
  C      -4.234309     -2.005620      1.702015
  C      -5.613086     -1.820019      1.554827
  C      -6.098433     -0.510630      1.601741
  N      -5.345655      0.572118      1.801217
  C      -4.003937      0.404864      1.957269
  C      -3.421984     -0.887082      1.866495
  C      -1.250345     -3.597707      4.757216
  C      -6.517682     -7.408709     12.169483
  C      -6.885047     -7.548074     10.704376
  O      -7.143391     -8.630032     10.180595
  N      -6.898261     -6.347353     10.025655
  C      -7.191613     -6.091546      8.675864
  C      -7.533009     -7.097858      7.751529
  C      -7.808629     -6.750272      6.432759
  C      -7.749139     -5.422032      6.029797
  F      -8.030843     -5.159394      4.726376
  C      -7.412633     -4.390460      6.919718
  C      -7.311676     -2.925578      6.597700
  O      -6.970311     -2.138280      7.476366
  C      -7.615091     -2.458255      5.183885
  C      -7.465568     -0.979830      4.973235
  C      -8.562053     -0.135813      4.749896
  C      -8.297840      1.203389      4.444925
  N      -7.080233      1.744539      4.387430
  C      -6.017947      0.947974      4.660515
  C      -6.192973     -0.428704      4.937831
  C      -7.137369     -4.764659      8.243809
  H     -11.114681      2.142968      5.734703
  H     -11.872654      1.762937      7.296591
  H     -12.065569      3.395968      6.588933
  H      -9.426981      1.145541      7.302781
  H      -7.441490      0.128252      7.653654
  H      -5.114952      0.235015      8.425363
  H      -5.318015      6.836428      9.079051
  H      -6.982784      6.212489      8.901598
  H      -7.775829      5.498661      6.729760
  H      -7.264407      4.283148      4.583689
  H      -3.512166      5.686271      7.492512
  H      -8.041250      4.235555      8.796534
  H       2.511212     -1.955822      7.642019
  H       1.212686     -1.129902      8.554124
  H       1.485017     -2.886855      8.755129
  H       1.573448     -3.980326      6.481776
  H       1.721443     -5.262238      4.588415
  H       0.593089     -6.260047      2.600394
  H      -2.717350     -3.458183      1.195913
  H      -4.313682     -4.161694      1.502219
  H      -6.289223     -2.666269      1.426660
  H      -7.171048     -0.323323      1.480206
  H      -2.348363     -1.022554      2.013967
  H      -1.791590     -2.871299      5.357905
  H      -6.540470     -8.399682     12.632942
  H      -5.511240     -6.978829     12.283420
  H      -7.225367     -6.747746     12.691826
  H      -6.666948     -5.522925     10.574145
  H      -7.577659     -8.133828      8.076704
  H      -8.073803     -7.513365      5.700427
  H      -8.620632     -2.808257      4.903448
  H      -6.923433     -3.001733      4.516142
  H      -9.585274     -0.516609      4.755250
  H      -9.128383      1.881719      4.216855
  H      -5.334817     -1.086573      5.063479
  H      -6.873873     -3.960761      8.935321
  N      -4.337962      4.055101      2.294523
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.711106887334
  N      -3.016599      4.463935      4.913012
  Mo     -3.885006      3.091296      3.549990
  N      -4.774920      1.523869      4.616603
  C      -3.668519      0.689785      5.089804
  C      -2.412871      1.489998      5.450601
  N      -1.831168      2.260655      4.304247
  C      -0.927841      3.346895      4.760707
  C      -1.731451      4.361606      5.561353
  C      -1.149220      1.360845      3.324443
  C      -1.864374      1.549148      1.995046
  N      -3.287856      1.504509      2.232092
  H      -1.196125      5.327937      5.570349
  H      -1.832510      4.044977      6.616787
  H      -0.521287      3.816270      3.853770
  H      -0.088654      2.934770      5.346584
  H      -1.544895      0.810143      1.242215
  H      -1.598500      2.545457      1.590699
  H      -1.241800      0.323853      3.673819
  H      -0.078516      1.610439      3.277141
  H      -3.964635      0.185396      6.025236
  H      -3.427256     -0.103568      4.357359
  H      -2.667277      2.201473      6.245637
  H      -1.650438      0.796678      5.843187
  C     -11.337289      2.496592      6.819757
  C     -10.083833      3.003135      7.507240
  O      -9.938823      4.178423      7.845155
  N      -9.137926      2.025962      7.717347
  C      -7.823444      2.159917      8.196433
  C      -6.979632      1.043090      8.086551
  C      -5.657402      1.115668      8.502947
  C      -5.169610      2.308445      9.028101
  F      -3.853496      2.375820      9.356900
  C      -5.980700      3.443645      9.148178
  C      -5.429953      4.770401      9.577068
  O      -4.630778      4.890828     10.492025
  C      -5.864027      5.979481      8.722042
  C      -5.634350      5.635543      7.272058
  C      -6.709700      5.318629      6.423799
  C      -6.455723      4.659233      5.226275
  N      -5.208434      4.382850      4.849829
  C      -4.146161      4.834708      5.570219
  C      -4.324975      5.439815      6.825505
  C      -7.320167      3.347261      8.736620
  C       1.314972     -1.919951      8.125787
  C       0.354907     -2.194400      6.985000
  O      -0.567498     -1.437096      6.690916
  N       0.618341     -3.369226      6.313002
  C      -0.037154     -3.907437      5.190330
  C       0.654284     -4.868100      4.430484
  C       0.067809     -5.445033      3.309944
  C      -1.206706     -5.040014      2.933635
  F      -1.768106     -5.622555      1.841036
  C      -1.931968     -4.100734      3.671196
  C      -3.316890     -3.643969      3.316009
  O      -4.124333     -3.411429      4.205980
  C      -3.653335     -3.394023      1.843092
  C      -4.262002     -2.020639      1.703453
  C      -5.639611     -1.826267      1.553944
  C      -6.114658     -0.513598      1.590195
  N      -5.354937      0.565521      1.782743
  C      -4.015276      0.390243      1.940148
  C      -3.441657     -0.906874      1.858244
  C      -1.337315     -3.549584      4.817675
  C      -6.484928     -7.445290     12.104820
  C      -6.861355     -7.577410     10.641257
  O      -7.126543     -8.655507     10.114040
  N      -6.874549     -6.374056      9.968154
  C      -7.175465     -6.110316      8.621715
  C      -7.526882     -7.110078      7.694344
  C      -7.809406     -6.753507      6.379529
  C      -7.747553     -5.423067      5.983542
  F      -8.036114     -5.151474      4.683629
  C      -7.400740     -4.398474      6.876627
  C      -7.295735     -2.932000      6.563439
  O      -6.943141     -2.152785      7.444527
  C      -7.626442     -2.452994      5.160223
  C      -7.472308     -0.974448      4.954282
  C      -8.565249     -0.127192      4.724845
  C      -8.295262      1.209785      4.418248
  N      -7.075723      1.746031      4.361979
  C      -6.016959      0.946736      4.640926
  C      -6.197827     -0.427066      4.923931
  C      -7.118229     -4.781791      8.196340
  H     -11.098789      2.107131      5.818824
  H     -11.800636      1.681561      7.394952
  H     -12.047861      3.323226      6.725818
  H      -9.345450      1.112755      7.318104
  H      -7.339990      0.110614      7.648260
  H      -5.008619      0.247072      8.391308
  H      -5.264056      6.836439      9.054390
  H      -6.926465      6.201834      8.905022
  H      -7.739161      5.486549      6.738347
  H      -7.248370      4.272824      4.587364
  H      -3.469421      5.674378      7.460089
  H      -7.978108      4.207304      8.814153
  H       2.345645     -1.818796      7.754000
  H       1.018478     -0.990844      8.621613
  H       1.300823     -2.741705      8.856732
  H       1.455231     -3.868429      6.603319
  H       1.664720     -5.164596      4.720438
  H       0.588973     -6.201890      2.723773
  H      -2.751508     -3.489529      1.225297
  H      -4.359454     -4.176463      1.521528
  H      -6.322135     -2.668137      1.432943
  H      -7.185536     -0.319025      1.465477
  H      -2.369365     -1.048268      2.008556
  H      -1.901420     -2.827604      5.402083
  H      -6.508689     -8.437517     12.565221
  H      -5.476185     -7.019778     12.213352
  H      -7.187138     -6.783284     12.632950
  H      -6.637319     -5.553096     10.519295
  H      -7.573419     -8.147716      8.013683
  H      -8.081889     -7.511140      5.644400
  H      -8.640570     -2.794806      4.901093
  H      -6.952665     -2.995277      4.473772
  H      -9.589884     -0.503784      4.728071
  H      -9.122180      1.891171      4.186263
  H      -5.342878     -1.086864      5.057523
  H      -6.845684     -3.983326      8.890492
  N      -4.331016      4.044298      2.268359
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.711856632302
  N      -2.993596      4.466668      4.879295
  Mo     -3.876056      3.085694      3.528296
  N      -4.772149      1.524039      4.605699
  C      -3.668728      0.687390      5.080711
  C      -2.411326      1.485725      5.438809
  N      -1.826724      2.245605      4.286856
  C      -0.915320      3.328546      4.735416
  C      -1.710741      4.352122      5.531679
  C      -1.150456      1.334375      3.314214
  C      -1.862568      1.518922      1.982871
  N      -3.286440      1.488440      2.219895
  H      -1.166308      5.313326      5.541085
  H      -1.818144      4.038411      6.587204
  H      -0.507302      3.789918      3.825103
  H      -0.077992      2.914734      5.322825
  H      -1.550498      0.770373      1.236390
  H      -1.587617      2.509102      1.570179
  H      -1.251648      0.300168      3.669736
  H      -0.078006      1.575999      3.265957
  H      -3.965018      0.185211      6.017226
  H      -3.431332     -0.109304      4.350664
  H      -2.665882      2.203976      6.227861
  H      -1.652509      0.792926      5.838639
  C     -11.275530      2.433319      6.846708
  C     -10.026185      2.957687      7.527752
  O      -9.896908      4.134455      7.866352
  N      -9.064596      1.993591      7.728949
  C      -7.751795      2.141188      8.207727
  C      -6.899634      1.029995      8.103890
  C      -5.577069      1.117284      8.516840
  C      -5.098158      2.316255      9.032716
  F      -3.782033      2.396349      9.358693
  C      -5.917459      3.445254      9.147594
  C      -5.372773      4.776948      9.569168
  O      -4.574148      4.904618     10.483089
  C      -5.813941      5.979655      8.709338
  C      -5.595413      5.632030      7.258415
  C      -6.675963      5.317317      6.416369
  C      -6.430851      4.661260      5.214969
  N      -5.186582      4.385030      4.828546
  C      -4.119391      4.832903      5.544550
  C      -4.289356      5.435283      6.802426
  C      -7.256476      3.336163      8.739017
  C       1.120122     -1.820435      8.219030
  C       0.188442     -2.112292      7.059333
  O      -0.728526     -1.361391      6.733493
  N       0.470587     -3.294636      6.409149
  C      -0.157444     -3.850042      5.278701
  C       0.559355     -4.808855      4.540663
  C       0.000501     -5.402243      3.414707
  C      -1.271456     -5.016198      3.011626
  F      -1.805823     -5.615613      1.914719
  C      -2.022215     -4.079829      3.727418
  C      -3.407960     -3.650341      3.342748
  O      -4.238485     -3.430875      4.214884
  C      -3.717953     -3.408996      1.862441
  C      -4.304105     -2.026617      1.707206
  C      -5.678773     -1.814314      1.551995
  C      -6.135655     -0.495581      1.576971
  N      -5.362114      0.574400      1.765387
  C      -4.026015      0.382138      1.929030
  C      -3.468660     -0.923345      1.856357
  C      -1.454810     -3.510966      4.879087
  C      -6.387383     -7.488801     12.031736
  C      -6.779335     -7.611484     10.571307
  O      -7.043770     -8.686611     10.037952
  N      -6.807244     -6.402645      9.908662
  C      -7.124816     -6.129239      8.568089
  C      -7.481734     -7.122936      7.636365
  C      -7.780722     -6.756424      6.328023
  C      -7.729954     -5.422427      5.942570
  F      -8.034997     -5.141224      4.648525
  C      -7.378027     -4.403796      6.840276
  C      -7.282467     -2.934224      6.538901
  O      -6.914848     -2.163598      7.420754
  C      -7.636474     -2.444971      5.145201
  C      -7.478548     -0.966459      4.939912
  C      -8.568161     -0.117206      4.702299
  C      -8.293098      1.217944      4.391756
  N      -7.071893      1.750842      4.338105
  C      -6.015990      0.950199      4.626118
  C      -6.202369     -0.421752      4.914900
  C      -7.078822     -4.797063      8.153312
  H     -11.037732      2.054153      5.841699
  H     -11.719552      1.606755      7.420446
  H     -12.001247      3.247733      6.763122
  H      -9.259992      1.080971      7.321903
  H      -7.251935      0.091154      7.672588
  H      -4.919422      0.254814      8.408047
  H      -5.214916      6.840806      9.032467
  H      -6.875344      6.199807      8.900671
  H      -7.702885      5.485665      6.738766
  H      -7.228318      4.276949      4.580932
  H      -3.429143      5.668096      7.431045
  H      -7.921046      4.191522      8.810342
  H       2.158941     -1.720988      7.870468
  H       0.809357     -0.886028      8.695574
  H       1.090593     -2.632805      8.959744
  H       1.302646     -3.786007      6.725156
  H       1.567640     -5.090593      4.851496
  H       0.541044     -6.157731      2.844689
  H      -2.809315     -3.520354      1.258109
  H      -4.433370     -4.181050      1.537604
  H      -6.372634     -2.647330      1.435641
  H      -7.203168     -0.287081      1.447241
  H      -2.398833     -1.077519      2.010655
  H      -2.037716     -2.790754      5.447001
  H      -6.400348     -8.484494     12.484853
  H      -5.379909     -7.058456     12.131642
  H      -7.087350     -6.834733     12.572333
  H      -6.568997     -5.584950     10.464139
  H      -7.519415     -8.163445      7.947056
  H      -8.057546     -7.508976      5.589395
  H      -8.657497     -2.781040      4.905818
  H      -6.978179     -2.985800      4.442975
  H      -9.593940     -0.490729      4.702298
  H      -9.117103      1.901007      4.154497
  H      -5.350181     -1.082622      5.058093
  H      -6.801261     -4.003517      8.851000
  N      -4.311340      4.037560      2.241875
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.712595316894
  N      -2.975843      4.489264      4.849281
  Mo     -3.861063      3.095543      3.508506
  N      -4.765824      1.539341      4.597370
  C      -3.665150      0.707573      5.087225
  C      -2.412480      1.510972      5.445575
  N      -1.819408      2.253428      4.286747
  C      -0.904170      3.337295      4.726276
  C      -1.697383      4.370838      5.510728
  C      -1.143353      1.324374      3.331034
  C      -1.842699      1.498188      1.992084
  N      -3.268521      1.486387      2.217551
  H      -1.148007      5.329174      5.518133
  H      -1.812913      4.063711      6.567180
  H      -0.492038      3.787235      3.812152
  H      -0.070397      2.925469      5.320258
  H      -1.534226      0.735658      1.258258
  H      -1.553503      2.479474      1.568170
  H      -1.257292      0.295326      3.698826
  H      -0.068566      1.556548      3.288677
  H      -3.964490      0.212836      6.026912
  H      -3.422398     -0.096653      4.367109
  H      -2.675923      2.240919      6.221003
  H      -1.657801      0.824953      5.862809
  C     -11.207284      2.321472      6.846339
  C      -9.971519      2.880719      7.524289
  O      -9.873695      4.061069      7.861809
  N      -8.985958      1.941380      7.724912
  C      -7.680008      2.116944      8.211523
  C      -6.810973      1.017970      8.124563
  C      -5.490839      1.131343      8.539979
  C      -5.032693      2.343511      9.040195
  F      -3.718026      2.447291      9.365437
  C      -5.870211      3.460662      9.140139
  C      -5.343075      4.802315      9.552107
  O      -4.550583      4.945543     10.469023
  C      -5.794530      5.994146      8.683072
  C      -5.577208      5.644330      7.232083
  C      -6.658233      5.327899      6.390948
  C      -6.413256      4.676158      5.186382
  N      -5.168169      4.404080      4.797650
  C      -4.101646      4.850732      5.515077
  C      -4.271626      5.452004      6.773908
  C      -7.205798      3.326085      8.730052
  C       0.912545     -1.820124      8.321395
  C       0.007600     -2.108130      7.139875
  O      -0.895071     -1.350631      6.788446
  N       0.294156     -3.295071      6.501175
  C      -0.312103     -3.847778      5.357088
  C       0.415636     -4.810861      4.635608
  C      -0.123604     -5.405241      3.500564
  C      -1.386526     -5.016392      3.073243
  F      -1.903546     -5.619377      1.969924
  C      -2.147686     -4.074803      3.771530
  C      -3.527682     -3.653438      3.359600
  O      -4.380815     -3.449387      4.213733
  C      -3.806807     -3.409129      1.873895
  C      -4.354186     -2.010992      1.709637
  C      -5.723211     -1.768469      1.545462
  C      -6.151045     -0.440568      1.561259
  N      -5.354557      0.612224      1.750056
  C      -4.024286      0.391506      1.925375
  C      -3.493849     -0.926461      1.861075
  C      -1.599505     -3.502869      4.930890
  C      -6.245233     -7.510231     11.967894
  C      -6.652645     -7.627352     10.511076
  O      -6.910511     -8.701803      9.972953
  N      -6.701998     -6.413793      9.857866
  C      -7.037900     -6.134520      8.522992
  C      -7.395409     -7.125553      7.588522
  C      -7.713331     -6.752982      6.286419
  C      -7.680618     -5.416170      5.909446
  F      -8.005073     -5.129358      4.621357
  C      -7.327913     -4.400010      6.809913
  C      -7.247120     -2.927722      6.517181
  O      -6.874409     -2.161542      7.400305
  C      -7.625407     -2.432769      5.132160
  C      -7.471013     -0.953868      4.924210
  C      -8.559998     -0.108229      4.672781
  C      -8.285070      1.225465      4.352933
  N      -7.064435      1.760724      4.304930
  C      -6.009176      0.964274      4.609529
  C      -6.195486     -0.406354      4.906466
  C      -7.010091     -4.799095      8.116862
  H     -10.962001      1.951703      5.839522
  H     -11.624419      1.480632      7.419329
  H     -11.956629      3.114658      6.767104
  H      -9.158183      1.025629      7.314056
  H      -7.147032      0.068237      7.704274
  H      -4.816499      0.279426      8.445127
  H      -5.204347      6.862786      9.002644
  H      -6.857489      6.205847      8.875618
  H      -7.684824      5.492876      6.715664
  H      -7.210777      4.291732      4.552555
  H      -3.411293      5.686055      7.401696
  H      -7.884755      4.170964      8.788226
  H       1.960517     -1.730810      7.998636
  H       0.597679     -0.881360      8.786477
  H       0.857633     -2.629457      9.063850
  H       1.112813     -3.793309      6.840039
  H       1.416249     -5.095955      4.967248
  H       0.424327     -6.164737      2.943148
  H      -2.892143     -3.542798      1.283970
  H      -4.539561     -4.160272      1.540474
  H      -6.434629     -2.586341      1.428470
  H      -7.212626     -0.208663      1.423146
  H      -2.428391     -1.103200      2.020826
  H      -2.188205     -2.775026      5.483355
  H      -6.241806     -8.509008     12.414294
  H      -5.241522     -7.069317     12.058624
  H      -6.945940     -6.867550     12.520864
  H      -6.467018     -5.597453     10.416611
  H      -7.419014     -8.168484      7.891995
  H      -7.991335     -7.503082      5.545726
  H      -8.650414     -2.770393      4.911582
  H      -6.977935     -2.969372      4.417103
  H      -9.585130     -0.483557      4.666686
  H      -9.108554      1.904996      4.104365
  H      -5.343589     -1.064214      5.062966
  H      -6.731242     -4.007815      8.816549
  N      -4.277431      4.041034      2.211009
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.713318659401
  N      -2.954785      4.489609      4.815525
  Mo     -3.850868      3.088130      3.487574
  N      -4.766098      1.541690      4.584658
  C      -3.669247      0.710161      5.082041
  C      -2.416179      1.512284      5.437930
  N      -1.814821      2.239002      4.273445
  C      -0.891619      3.320070      4.702920
  C      -1.677415      4.364867      5.479330
  C      -1.144874      1.293657      3.328978
  C      -1.839305      1.459783      1.986793
  N      -3.265284      1.466649      2.208968
  H      -1.121214      5.319143      5.482158
  H      -1.796324      4.064095      6.537197
  H      -0.477563      3.759318      3.784394
  H      -0.060048      2.906951      5.299149
  H      -1.538268      0.685149      1.262576
  H      -1.537814      2.432863      1.552069
  H      -1.269750      0.269194      3.707835
  H      -0.067934      1.515770      3.287150
  H      -3.970469      0.222300      6.024952
  H      -3.426520     -0.099306      4.367555
  H      -2.681752      2.251693      6.203511
  H      -1.666929      0.827898      5.866921
  C     -11.122250      2.244874      6.863898
  C      -9.892060      2.822957      7.536746
  O      -9.811926      4.004037      7.877842
  N      -8.891158      1.899305      7.730514
  C      -7.588595      2.093476      8.218326
  C      -6.709125      1.002257      8.145122
  C      -5.390228      1.132874      8.560948
  C      -4.944735      2.355633      9.046978
  F      -3.630461      2.474876      9.369115
  C      -5.794824      3.465343      9.135130
  C      -5.282978      4.815353      9.537690
  O      -4.491034      4.973627     10.453112
  C      -5.750345      5.997372      8.664156
  C      -5.543481      5.644058      7.212664
  C      -6.630012      5.325793      6.378891
  C      -6.391615      4.675613      5.171588
  N      -5.147754      4.406152      4.774898
  C      -4.077447      4.851676      5.486883
  C      -4.240904      5.452931      6.746716
  C      -7.128120      3.312778      8.724790
  C       0.644689     -1.755320      8.454891
  C      -0.220416     -2.055763      7.246987
  O      -1.126872     -1.313479      6.871747
  N       0.105028     -3.235054      6.613172
  C      -0.458126     -3.792796      5.449281
  C       0.305781     -4.742264      4.747321
  C      -0.192900     -5.346941      3.598996
  C      -1.451328     -4.981194      3.139274
  F      -1.930391     -5.596916      2.025744
  C      -2.245773     -4.050493      3.815146
  C      -3.624081     -3.662029      3.368676
  O      -4.501599     -3.474102      4.201568
  C      -3.871367     -3.420389      1.877531
  C      -4.396843     -2.014675      1.706619
  C      -5.761957     -1.754376      1.535869
  C      -6.172300     -0.420724      1.546823
  N      -5.361337      0.621009      1.735942
  C      -4.034608      0.381949      1.918078
  C      -3.521817     -0.942787      1.860261
  C      -1.738537     -3.468002      4.987706
  C      -6.094401     -7.542082     11.882931
  C      -6.532896     -7.650862     10.434428
  O      -6.796483     -8.722992      9.894025
  N      -6.602885     -6.432387      9.791829
  C      -6.969027     -6.144818      8.466568
  C      -7.342245     -7.130525      7.532481
  C      -7.690555     -6.749595      6.240559
  C      -7.672383     -5.409970      5.873013
  F      -8.027517     -5.115432      4.594854
  C      -7.303808     -4.398765      6.773171
  C      -7.232317     -2.924093      6.489400
  O      -6.841224     -2.164003      7.370227
  C      -7.640231     -2.420391      5.116369
  C      -7.480975     -0.941939      4.909173
  C      -8.565660     -0.093117      4.650988
  C      -8.284736      1.238621      4.326126
  N      -7.062221      1.769908      4.282482
  C      -6.011109      0.970719      4.594632
  C      -6.203146     -0.399149      4.894195
  C      -6.955941     -4.806142      8.069939
  H     -10.877107      1.885104      5.853418
  H     -11.519893      1.393138      7.434641
  H     -11.886303      3.024908      6.793872
  H      -9.049604      0.982093      7.317012
  H      -7.036087      0.044514      7.735794
  H      -4.705972      0.287022      8.479416
  H      -5.164806      6.871902      8.976592
  H      -6.813158      6.202655      8.865338
  H      -7.654776      5.489211      6.710040
  H      -7.192609      4.290526      4.542518
  H      -3.377301      5.687871      7.369800
  H      -7.816849      4.150419      8.773637
  H       1.699736     -1.645342      8.162890
  H       0.298760     -0.824159      8.913330
  H       0.583767     -2.568167      9.193114
  H       0.920236     -3.722240      6.975612
  H       1.301600     -5.010339      5.106672
  H       0.382175     -6.097805      3.057372
  H      -2.948095     -3.565503      1.304271
  H      -4.610054     -4.159956      1.532447
  H      -6.483437     -2.563364      1.418395
  H      -7.230137     -0.174354      1.404388
  H      -2.459278     -1.133719      2.023936
  H      -2.352919     -2.747847      5.522581
  H      -6.076268     -8.544116     12.321746
  H      -5.091095     -7.096676     11.954822
  H      -6.785876     -6.906909     12.455907
  H      -6.360420     -5.619037     10.351691
  H      -7.354513     -8.175898      7.828146
  H      -7.981618     -7.495389      5.500426
  H      -8.671603     -2.752487      4.917886
  H      -7.010441     -2.956176      4.385434
  H      -9.592029     -0.465022      4.640330
  H      -9.104716      1.919757      4.070883
  H      -5.354568     -1.060656      5.055288
  H      -6.664582     -4.018927      8.769165
  N      -4.263190      4.025404      2.183339
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.714063861365
  N      -2.936542      4.488697      4.778583
  Mo     -3.839713      3.081962      3.462793
  N      -4.766460      1.546553      4.566457
  C      -3.674400      0.718497      5.078283
  C      -2.423050      1.522207      5.431362
  N      -1.810422      2.228257      4.259843
  C      -0.879365      3.307538      4.676166
  C      -1.658447      4.364963      5.442071
  C      -1.146007      1.262858      3.330598
  C      -1.830935      1.419945      1.982817
  N      -3.257463      1.449495      2.196203
  H      -1.098681      5.316876      5.435220
  H      -1.777172      4.073499      6.502575
  H      -0.464304      3.733994      3.751886
  H      -0.049487      2.894348      5.274717
  H      -1.536251      0.631205      1.271344
  H      -1.513216      2.383064      1.536502
  H      -1.285839      0.244609      3.722531
  H      -0.066288      1.472056      3.292492
  H      -3.979657      0.241584      6.025692
  H      -3.426559     -0.098342      4.373713
  H      -2.693980      2.274106      6.182576
  H      -1.680295      0.842077      5.877576
  C     -11.034359      2.164934      6.897703
  C      -9.805844      2.759695      7.560136
  O      -9.738216      3.942504      7.900895
  N      -8.790646      1.851064      7.744002
  C      -7.490585      2.064584      8.230833
  C      -6.601686      0.980247      8.178852
  C      -5.283245      1.128958      8.593052
  C      -4.849355      2.365760      9.056489
  F      -3.534977      2.501339      9.372822
  C      -5.712442      3.468338      9.127491
  C      -5.219335      4.828077      9.516374
  O      -4.426499      5.006360     10.428593
  C      -5.711002      5.997692      8.640398
  C      -5.514528      5.641924      7.188359
  C      -6.606722      5.317996      6.363201
  C      -6.373246      4.671693      5.152059
  N      -5.129561      4.409477      4.746638
  C      -4.056289      4.854351      5.453952
  C      -4.214869      5.456222      6.714319
  C      -7.043272      3.296384      8.717654
  C       0.298525     -1.756683      8.633894
  C      -0.511809     -2.060553      7.389512
  O      -1.437225     -1.346701      7.001439
  N      -0.118202     -3.208681      6.737572
  C      -0.619829     -3.753050      5.539600
  C       0.191718     -4.672554      4.850924
  C      -0.252620     -5.273859      3.678064
  C      -1.504535     -4.933231      3.181600
  F      -1.933118     -5.550332      2.048159
  C      -2.340560     -4.025816      3.839360
  C      -3.714084     -3.670064      3.356110
  O      -4.617203     -3.508311      4.166489
  C      -3.930437     -3.427660      1.861384
  C      -4.435154     -2.014309      1.689699
  C      -5.795976     -1.736620      1.512723
  C      -6.189477     -0.396923      1.523033
  N      -5.363783      0.632922      1.715363
  C      -4.040242      0.375274      1.904678
  C      -3.545849     -0.955645      1.850490
  C      -1.887967     -3.446909      5.035171
  C      -5.900239     -7.544103     11.798876
  C      -6.374825     -7.650211     10.361494
  O      -6.637186     -8.723120      9.821134
  N      -6.477920     -6.428340      9.729079
  C      -6.881310     -6.137475      8.415060
  C      -7.266229     -7.122026      7.484324
  C      -7.652772     -6.737522      6.204174
  C      -7.660361     -5.395688      5.844558
  F      -8.053475     -5.098425      4.578346
  C      -7.279878     -4.385246      6.741366
  C      -7.227651     -2.908434      6.463894
  O      -6.819850     -2.150245      7.339894
  C      -7.660774     -2.402141      5.099912
  C      -7.493286     -0.925492      4.886689
  C      -8.571710     -0.073603      4.614560
  C      -8.282745      1.254872      4.280858
  N      -7.057838      1.781297      4.246184
  C      -6.012855      0.979436      4.571361
  C      -6.212226     -0.389215      4.875015
  C      -6.894314     -4.796103      8.026430
  H     -10.793941      1.812088      5.883676
  H     -11.412947      1.304992      7.469241
  H     -11.810699      2.933860      6.837576
  H      -8.938971      0.930225      7.334614
  H      -6.922223      0.012834      7.786909
  H      -4.589417      0.288918      8.532535
  H      -5.133375      6.879896      8.946741
  H      -6.774397      6.191843      8.851010
  H      -7.630222      5.475881      6.701118
  H      -7.176928      4.285044      4.527332
  H      -3.348965      5.694490      7.333337
  H      -7.741319      4.127195      8.752897
  H       1.357306     -1.594510      8.381918
  H      -0.102845     -0.853340      9.103194
  H       0.248088     -2.590827      9.349108
  H       0.697457     -3.680299      7.119416
  H       1.179650     -4.923442      5.243641
  H       0.358000     -6.004792      3.147938
  H      -2.998920     -3.580932      1.303991
  H      -4.674350     -4.154926      1.502404
  H      -6.526409     -2.537153      1.391328
  H      -7.243454     -0.135643      1.376929
  H      -2.486615     -1.162063      2.018409
  H      -2.534220     -2.742870      5.554188
  H      -5.857138     -8.548733     12.230328
  H      -4.901374     -7.085385     11.847542
  H      -6.584780     -6.921957     12.394345
  H      -6.232313     -5.615285     10.287997
  H      -7.258268     -8.169503      7.773052
  H      -7.954336     -7.482445      5.467112
  H      -8.697529     -2.728351      4.920933
  H      -7.045851     -2.941221      4.359266
  H      -9.599460     -0.441432      4.597191
  H      -9.097704      1.937341      4.013391
  H      -5.368098     -1.055771      5.042553
  H      -6.593603     -4.009504      8.722588
  N      -4.245023      4.010650      2.150763
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.714990483637
  N      -2.912016      4.470186      4.736143
  Mo     -3.834602      3.061335      3.438853
  N      -4.771751      1.541466      4.544451
  C      -3.686468      0.710383      5.064043
  C      -2.430522      1.508986      5.411798
  N      -1.808794      2.195565      4.233700
  C      -0.864928      3.268481      4.634490
  C      -1.630249      4.341348      5.392928
  C      -1.157756      1.212340      3.313110
  C      -1.842383      1.365096      1.964949
  N      -3.267912      1.415964      2.179885
  H      -1.062539      5.288128      5.373088
  H      -1.745309      4.060290      6.456666
  H      -0.450665      3.681707      3.703636
  H      -0.035684      2.852335      5.231878
  H      -1.557650      0.565578      1.261818
  H      -1.511582      2.319413      1.508400
  H      -1.310640      0.200047      3.715773
  H      -0.075427      1.407327      3.271529
  H      -3.997123      0.243257      6.014034
  H      -3.439538     -0.111850      4.365369
  H      -2.698098      2.271259      6.153600
  H      -1.695706      0.827336      5.869029
  C     -10.926998      2.116926      6.949789
  C      -9.692119      2.711436      7.600981
  O      -9.629138      3.889775      7.959726
  N      -8.665169      1.810961      7.753887
  C      -7.361139      2.033330      8.228575
  C      -6.463853      0.955909      8.172360
  C      -5.142724      1.114486      8.576265
  C      -4.714849      2.357231      9.035197
  F      -3.399130      2.503934      9.341660
  C      -5.587599      3.452483      9.110896
  C      -5.111547      4.817892      9.495826
  O      -4.309923      5.009324     10.398816
  C      -5.636778      5.981363      8.631384
  C      -5.461127      5.629926      7.176039
  C      -6.564632      5.306798      6.365168
  C      -6.345887      4.663365      5.149719
  N      -5.106748      4.402251      4.728591
  C      -4.024231      4.843465      5.423443
  C      -4.167967      5.445488      6.685419
  C      -6.919970      3.269094      8.710318
  C      -0.092319     -1.637485      8.813482
  C      -0.844677     -1.972781      7.541367
  O      -1.803473     -1.313432      7.136224
  N      -0.359038     -3.081770      6.883518
  C      -0.788804     -3.635930      5.662162
  C       0.088073     -4.515146      5.001104
  C      -0.285725     -5.132570      3.811847
  C      -1.533705     -4.847900      3.271007
  F      -1.893530     -5.485514      2.125025
  C      -2.430144     -3.976077      3.896996
  C      -3.800129     -3.676968      3.368207
  O      -4.732151     -3.545673      4.151198
  C      -3.984553     -3.449673      1.867330
  C      -4.479751     -2.034539      1.683812
  C      -5.836944     -1.747015      1.498851
  C      -6.218793     -0.402753      1.503126
  N      -5.384219      0.620108      1.695163
  C      -4.062966      0.350960      1.889854
  C      -3.582060     -0.984054      1.844657
  C      -2.047848     -3.381081      5.109371
  C      -5.730125     -7.591300     11.683392
  C      -6.246495     -7.685314     10.259661
  O      -6.521113     -8.754247      9.717011
  N      -6.371662     -6.457940      9.642175
  C      -6.813991     -6.155960      8.342982
  C      -7.224868     -7.132451      7.414976
  C      -7.650924     -6.736761      6.150618
  C      -7.671588     -5.391532      5.803921
  F      -8.105047     -5.083361      4.553834
  C      -7.264449     -4.388929      6.698017
  C      -7.218203     -2.910233      6.430942
  O      -6.792194     -2.158657      7.305328
  C      -7.685309     -2.393512      5.082075
  C      -7.509744     -0.917879      4.868104
  C      -8.583536     -0.062318      4.589711
  C      -8.288525      1.264296      4.252878
  N      -7.061346      1.785815      4.222351
  C      -6.020924      0.979886      4.550013
  C      -6.225791     -0.387582      4.855386
  C      -6.840191     -4.810976      7.967106
  H     -10.700701      1.785123      5.925610
  H     -11.287028      1.242614      7.511685
  H     -11.711525      2.879378      6.917270
  H      -8.811118      0.892436      7.338799
  H      -6.783773     -0.013504      7.784230
  H      -4.442045      0.280632      8.516224
  H      -5.064164      6.869331      8.930928
  H      -6.698728      6.162707      8.861225
  H      -7.584387      5.462953      6.715402
  H      -7.157256      4.278053      4.534152
  H      -3.295259      5.683029      7.295478
  H      -7.624695      4.093967      8.751417
  H       0.960287     -1.401443      8.595665
  H      -0.566278     -0.770554      9.284246
  H      -0.107340     -2.485083      9.514733
  H       0.468649     -3.514114      7.286103
  H       1.070480     -4.723991      5.431183
  H       0.375976     -5.834704      3.304338
  H      -3.042593     -3.607391      1.329423
  H      -4.724711     -4.175295      1.497454
  H      -6.572574     -2.542928      1.377515
  H      -7.269695     -0.132161      1.352190
  H      -2.525976     -1.201160      2.019758
  H      -2.740665     -2.703195      5.601888
  H      -5.671596     -8.600122     12.103416
  H      -4.731399     -7.129966     11.707293
  H      -6.398327     -6.977131     12.305471
  H      -6.112110     -5.649344     10.201330
  H      -7.206739     -8.182822      7.693303
  H      -7.974063     -7.475497      5.416292
  H      -8.728393     -2.710684      4.926584
  H      -7.091535     -2.934656      4.325797
  H      -9.612730     -0.426571      4.569575
  H      -9.099904      1.949164      3.980205
  H      -5.384836     -1.059371      5.022395
  H      -6.519172     -4.030082      8.660812
  N      -4.248100      3.980245      2.123415
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.714176007370
  N      -2.845630      4.424747      4.642317
  Mo     -3.822953      3.029554      3.357483
  N      -4.766110      1.518456      4.493899
  C      -3.672259      0.670388      4.975478
  C      -2.396743      1.452739      5.295815
  N      -1.795567      2.136437      4.104647
  C      -0.825569      3.197128      4.489381
  C      -1.552816      4.275853      5.270277
  C      -1.174290      1.150218      3.171294
  C      -1.882324      1.316730      1.835006
  N      -3.304120      1.376234      2.080747
  H      -0.971155      5.214559      5.244565
  H      -1.649645      3.994049      6.334919
  H      -0.425989      3.605550      3.551022
  H       0.010769      2.770486      5.069744
  H      -1.625042      0.513374      1.124211
  H      -1.553224      2.265085      1.370927
  H      -1.334358      0.135785      3.570884
  H      -0.091114      1.332951      3.113290
  H      -3.951530      0.193269      5.926142
  H      -3.464261     -0.152569      4.266209
  H      -2.635448      2.213675      6.050365
  H      -1.662032      0.762922      5.730485
  C     -10.788766      1.805687      7.073038
  C      -9.579863      2.474451      7.691885
  O      -9.582414      3.653772      8.042355
  N      -8.504667      1.623708      7.823984
  C      -7.203095      1.877053      8.275572
  C      -6.300188      0.807348      8.195012
  C      -4.976599      0.981972      8.565418
  C      -4.547086      2.218563      9.008961
  F      -3.224218      2.375317      9.283906
  C      -5.415454      3.311380      9.106739
  C      -4.907568      4.677263      9.481426
  O      -4.074430      4.838286     10.354939
  C      -5.425901      5.871512      8.643483
  C      -5.303358      5.565264      7.170250
  C      -6.428038      5.275644      6.382372
  C      -6.255215      4.654248      5.147854
  N      -5.037093      4.379971      4.685844
  C      -3.929305      4.800293      5.356116
  C      -4.027236      5.382789      6.630099
  C      -6.757905      3.118241      8.744776
  C      -0.499905     -1.239624      9.022241
  C      -1.187319     -1.628906      7.729772
  O      -2.193414     -1.059363      7.313683
  N      -0.583801     -2.679477      7.078254
  C      -0.915093     -3.284196      5.849860
  C       0.067278     -4.091543      5.249550
  C      -0.196184     -4.765593      4.064931
  C      -1.439081     -4.616458      3.463743
  F      -1.685734     -5.315562      2.325494
  C      -2.441912     -3.820768      4.023769
  C      -3.814788     -3.673578      3.437439
  O      -4.780553     -3.574126      4.183577
  C      -3.971322     -3.513039      1.924437
  C      -4.491789     -2.107263      1.690008
  C      -5.857021     -1.833542      1.524561
  C      -6.248122     -0.495990      1.508351
  N      -5.424945      0.545109      1.655210
  C      -4.100527      0.299184      1.821676
  C      -3.603743     -1.038214      1.800885
  C      -2.166295     -3.158585      5.232165
  C      -5.707502     -7.692312     11.504259
  C      -6.284929     -7.740896     10.101941
  O      -6.603698     -8.788751      9.546508
  N      -6.412450     -6.497439      9.519777
  C      -6.904907     -6.158367      8.249823
  C      -7.376844     -7.107630      7.323618
  C      -7.846417     -6.677814      6.088026
  C      -7.850958     -5.326860      5.767209
  F      -8.328081     -4.986026      4.541540
  C      -7.386279     -4.350529      6.661208
  C      -7.316330     -2.867448      6.422917
  O      -6.818513     -2.150074      7.280755
  C      -7.799290     -2.317871      5.096568
  C      -7.576274     -0.850940      4.884564
  C      -8.625350      0.041618      4.631845
  C      -8.293155      1.353579      4.287336
  N      -7.051426      1.831180      4.222669
  C      -6.028640      0.990348      4.527131
  C      -6.275256     -0.365678      4.843300
  C      -6.917844     -4.807109      7.902114
  H     -10.566845      1.483056      6.045234
  H     -11.082691      0.915219      7.645833
  H     -11.616262      2.520023      7.058085
  H      -8.625410      0.699808      7.407475
  H      -6.609669     -0.168065      7.816112
  H      -4.277242      0.145197      8.473854
  H      -4.830868      6.745926      8.937454
  H      -6.473148      6.066111      8.913130
  H      -7.431728      5.431724      6.773023
  H      -7.088782      4.285970      4.551521
  H      -3.132356      5.595647      7.213797
  H      -7.466209      3.936763      8.799163
  H       0.528843     -0.903241      8.830537
  H      -1.061745     -0.426372      9.490319
  H      -0.450045     -2.092188      9.713203
  H       0.265591     -3.026673      7.512573
  H       1.044327     -4.202558      5.721427
  H       0.547758     -5.414254      3.604798
  H      -3.020024     -3.657896      1.402297
  H      -4.686547     -4.270699      1.579118
  H      -6.592505     -2.632853      1.445934
  H      -7.308822     -0.242753      1.389498
  H      -2.543340     -1.237215      1.962271
  H      -2.943042     -2.541680      5.683145
  H      -5.650797     -8.710531     11.898521
  H      -4.700855     -7.250836     11.495063
  H      -6.337282     -7.081050     12.165293
  H      -6.113078     -5.707099     10.084022
  H      -7.369500     -8.161760      7.580946
  H      -8.215829     -7.393839      5.354602
  H      -8.860001     -2.594290      4.978143
  H      -7.257696     -2.869861      4.311354
  H      -9.663337     -0.284850      4.632344
  H      -9.085667      2.065593      4.035856
  H      -5.456335     -1.058571      4.998934
  H      -6.549139     -4.048613      8.595374
  N      -4.253172      3.967904      2.054703
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.713069667314
  N      -2.800900      4.371299      4.600377
  Mo     -3.814595      2.984600      3.337762
  N      -4.770090      1.494127      4.473765
  C      -3.684532      0.635667      4.957374
  C      -2.396908      1.404181      5.264892
  N      -1.790131      2.066905      4.064756
  C      -0.799270      3.114294      4.429840
  C      -1.500286      4.210639      5.209736
  C      -1.194759      1.063398      3.133139
  C      -1.912069      1.234102      1.801811
  N      -3.330808      1.318117      2.059661
  H      -0.906642      5.141019      5.166193
  H      -1.585208      3.939234      6.278044
  H      -0.404459      3.508921      3.483479
  H       0.037743      2.679285      5.003107
  H      -1.672426      0.422639      1.094246
  H      -1.570417      2.173589      1.328729
  H      -1.369201      0.054397      3.541710
  H      -0.109108      1.226889      3.064374
  H      -3.966890      0.169502      5.910715
  H      -3.486473     -0.193353      4.252819
  H      -2.620438      2.174796      6.014464
  H      -1.672157      0.707121      5.703627
  C     -10.647358      1.740499      7.137446
  C      -9.429842      2.400754      7.747299
  O      -9.434050      3.570789      8.127870
  N      -8.345633      1.555442      7.835091
  C      -7.036416      1.808143      8.266257
  C      -6.131828      0.741834      8.160832
  C      -4.803597      0.914529      8.513510
  C      -4.369568      2.147941      8.965154
  F      -3.043282      2.305924      9.225011
  C      -5.238377      3.237689      9.086276
  C      -4.735889      4.603432      9.467532
  O      -3.885720      4.762540     10.325167
  C      -5.287212      5.806482      8.661290
  C      -5.199730      5.522824      7.181034
  C      -6.342351      5.247865      6.414443
  C      -6.198595      4.633852      5.172701
  N      -4.992269      4.352229      4.685663
  C      -3.867630      4.760687      5.334171
  C      -3.936588      5.338009      6.612016
  C      -6.586252      3.045092      8.741834
  C      -0.967268     -0.928970      9.138976
  C      -1.582731     -1.400637      7.838192
  O      -2.639599     -0.950412      7.401272
  N      -0.853247     -2.379141      7.203640
  C      -1.090269     -3.024033      5.974343
  C      -0.026773     -3.762157      5.424722
  C      -0.194939     -4.478933      4.247936
  C      -1.424674     -4.443059      3.602031
  F      -1.574879     -5.188119      2.476530
  C      -2.503156     -3.712730      4.107461
  C      -3.865110     -3.670929      3.480547
  O      -4.852752     -3.604864      4.201396
  C      -3.999667     -3.558947      1.962151
  C      -4.533313     -2.161965      1.700617
  C      -5.898548     -1.890389      1.534613
  C      -6.287746     -0.551044      1.509166
  N      -5.463819      0.492117      1.644549
  C      -4.138510      0.247047      1.805637
  C      -3.645941     -1.091643      1.797205
  C      -2.322105     -3.006055      5.308281
  C      -5.598844     -7.769801     11.361514
  C      -6.222777     -7.796002      9.978791
  O      -6.566603     -8.834550      9.420963
  N      -6.361114     -6.544817      9.416765
  C      -6.893030     -6.187020      8.167972
  C      -7.403786     -7.121600      7.247854
  C      -7.912385     -6.673767      6.034302
  C      -7.916812     -5.319092      5.729300
  F      -8.434373     -4.960439      4.525575
  C      -7.412686     -4.357157      6.617432
  C      -7.334444     -2.872932      6.391432
  O      -6.811322     -2.168056      7.245144
  C      -7.845375     -2.306840      5.082742
  C      -7.604682     -0.843246      4.870642
  C      -8.643615      0.059744      4.614157
  C      -8.298229      1.368116      4.271205
  N      -7.051758      1.832982      4.210826
  C      -6.038527      0.980194      4.511687
  C      -6.298369     -0.372394      4.826333
  C      -6.906189     -4.831843      7.836226
  H     -10.444529      1.447101      6.097259
  H     -10.923209      0.832802      7.691953
  H     -11.479290      2.449395      7.159356
  H      -8.470708      0.637047      7.407446
  H      -6.448768     -0.228856      7.775686
  H      -4.105496      0.078718      8.405747
  H      -4.689254      6.679723      8.953046
  H      -6.328040      5.990306      8.960645
  H      -7.337128      5.405768      6.826533
  H      -7.046310      4.274428      4.590937
  H      -3.029300      5.539935      7.180285
  H      -7.294863      3.861097      8.818071
  H       0.019221     -0.477568      8.962203
  H      -1.626385     -0.182972      9.592323
  H      -0.831471     -1.766407      9.836924
  H       0.015892     -2.636685      7.660899
  H       0.938173     -3.787720      5.932497
  H       0.613519     -5.076301      3.829141
  H      -3.039403     -3.697338      1.455497
  H      -4.697422     -4.335648      1.624519
  H      -6.634320     -2.690379      1.467997
  H      -7.349611     -0.298300      1.396086
  H      -2.586613     -1.292254      1.963106
  H      -3.157874     -2.436828      5.714161
  H      -5.536181     -8.793655     11.739955
  H      -4.589976     -7.334824     11.325070
  H      -6.201875     -7.163803     12.051697
  H      -6.037650     -5.763386      9.980056
  H      -7.396369     -8.178702      7.492670
  H      -8.313203     -7.378349      5.306363
  H      -8.912408     -2.566491      4.986966
  H      -7.330547     -2.863081      4.282664
  H      -9.683937     -0.256875      4.610774
  H      -9.082964      2.087695      4.017253
  H      -5.486807     -1.074373      4.976467
  H      -6.507438     -4.084162      8.524580
  N      -4.266952      3.917423      2.038626
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.715477406459
  N      -2.815870      4.380703      4.613968
  Mo     -3.822173      2.977385      3.363891
  N      -4.784766      1.496472      4.498389
  C      -3.704794      0.647011      5.008160
  C      -2.422054      1.421760      5.318866
  N      -1.802085      2.066412      4.115804
  C      -0.813270      3.116672      4.473885
  C      -1.519519      4.223759      5.234868
  C      -1.202419      1.049107      3.200883
  C      -1.907749      1.205814      1.861897
  N      -3.327559      1.299884      2.106527
  H      -0.924031      5.152426      5.183974
  H      -1.612326      3.964338      6.305609
  H      -0.411525      3.499053      3.525190
  H       0.019435      2.687079      5.057432
  H      -1.664142      0.385883      1.165925
  H      -1.557055      2.138928      1.381444
  H      -1.382697      0.046525      3.621398
  H      -0.115617      1.208596      3.138681
  H      -4.000049      0.195456      5.965081
  H      -3.493692     -0.191020      4.317597
  H      -2.654878      2.203619      6.053551
  H      -1.701044      0.731846      5.776831
  C     -10.622722      1.787240      7.079411
  C      -9.413077      2.444831      7.709053
  O      -9.421064      3.614825      8.091835
  N      -8.330057      1.600998      7.811904
  C      -7.027503      1.861675      8.261272
  C      -6.114789      0.799805      8.181521
  C      -4.792633      0.981892      8.555574
  C      -4.373696      2.224344      9.003695
  F      -3.053239      2.392600      9.283933
  C      -5.252764      3.309422      9.098707
  C      -4.771900      4.682798      9.473224
  O      -3.931395      4.863423     10.337610
  C      -5.328969      5.866835      8.645688
  C      -5.230739      5.555224      7.172119
  C      -6.370639      5.267018      6.404956
  C      -6.219337      4.638315      5.171634
  N      -5.008918      4.357748      4.692065
  C      -3.888019      4.774486      5.341153
  C      -3.964530      5.363556      6.613739
  C      -6.593111      3.105455      8.732564
  C      -0.880212     -0.990216      9.097815
  C      -1.521739     -1.462301      7.809832
  O      -2.585889     -1.009960      7.392236
  N      -0.805718     -2.440859      7.159717
  C      -1.068838     -3.081410      5.933086
  C      -0.017784     -3.820111      5.360437
  C      -0.208792     -4.531083      4.183290
  C      -1.449889     -4.487350      3.559935
  F      -1.622304     -5.226670      2.433488
  C      -2.516295     -3.754816      4.087857
  C      -3.886897     -3.702913      3.480697
  O      -4.863420     -3.644762      4.217193
  C      -4.042884     -3.569869      1.965967
  C      -4.561052     -2.164863      1.720643
  C      -5.923218     -1.879768      1.556226
  C      -6.300375     -0.535997      1.535930
  N      -5.465790      0.497421      1.677534
  C      -4.142773      0.237683      1.843172
  C      -3.663601     -1.104651      1.828691
  C      -2.312968     -3.056256      5.290285
  C      -5.585512     -7.774043     11.359499
  C      -6.200851     -7.804665      9.973032
  O      -6.532267     -8.846246      9.412652
  N      -6.346160     -6.554312      9.410759
  C      -6.872986     -6.199885      8.158441
  C      -7.370649     -7.137427      7.234072
  C      -7.876320     -6.692294      6.017913
  C      -7.890216     -5.337193      5.714634
  F      -8.405476     -4.981112      4.509249
  C      -7.397830     -4.372401      6.606511
  C      -7.328182     -2.887814      6.380705
  O      -6.824091     -2.177561      7.243180
  C      -7.841784     -2.324375      5.071237
  C      -7.608172     -0.859361      4.858665
  C      -8.648604      0.033309      4.574056
  C      -8.307202      1.343317      4.230785
  N      -7.063404      1.818114      4.195045
  C      -6.050477      0.974753      4.520485
  C      -6.304720     -0.378368      4.837400
  C      -6.894781     -4.844232      7.827858
  H     -10.404896      1.497545      6.041166
  H     -10.906945      0.877214      7.626272
  H     -11.454715      2.496683      7.091652
  H      -8.445849      0.682026      7.383850
  H      -6.424006     -0.174696      7.798781
  H      -4.085397      0.151883      8.471168
  H      -4.739111      6.748570      8.928714
  H      -6.373803      6.048151      8.934672
  H      -7.368460      5.429412      6.808472
  H      -7.063377      4.271249      4.589413
  H      -3.060947      5.575075      7.185021
  H      -7.307919      3.918002      8.789866
  H       0.103141     -0.539304      8.901642
  H      -1.530332     -0.243713      9.563608
  H      -0.730870     -1.827419      9.793848
  H       0.072305     -2.702447      7.598159
  H       0.956203     -3.849752      5.851310
  H       0.590667     -5.128582      3.747181
  H      -3.090221     -3.716015      1.446933
  H      -4.756056     -4.332972      1.628080
  H      -6.665181     -2.673760      1.482152
  H      -7.359005     -0.272065      1.419573
  H      -2.606500     -1.317373      1.995502
  H      -3.138341     -2.483657      5.711102
  H      -5.516971     -8.797980     11.737303
  H      -4.579743     -7.330806     11.329888
  H      -6.197245     -7.173512     12.047338
  H      -6.032876     -5.770565      9.976777
  H      -7.356305     -8.195061      7.477752
  H      -8.267821     -7.399401      5.287027
  H      -8.906441     -2.591036      4.971458
  H      -7.320183     -2.878689      4.273785
  H      -9.686344     -0.292768      4.549691
  H      -9.092602      2.054559      3.954953
  H      -5.490166     -1.074500      5.004782
  H      -6.505858     -4.093849      8.519217
  N      -4.270400      3.890928      2.050979
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.717729345303
  N      -2.831413      4.405965      4.628117
  Mo     -3.810769      2.989890      3.376582
  N      -4.775567      1.509160      4.505412
  C      -3.700123      0.671625      5.038316
  C      -2.426569      1.456873      5.360168
  N      -1.794519      2.095328      4.160724
  C      -0.816076      3.154291      4.519158
  C      -1.538752      4.265501      5.261411
  C      -1.178444      1.071250      3.262729
  C      -1.860242      1.216962      1.912362
  N      -3.284009      1.314803      2.131614
  H      -0.950060      5.197973      5.205220
  H      -1.639141      4.016395      6.334194
  H      -0.406736      3.530250      3.570845
  H       0.013145      2.734219      5.114243
  H      -1.602941      0.392691      1.227447
  H      -1.500305      2.146983      1.431269
  H      -1.365920      0.073599      3.687095
  H      -0.090495      1.230015      3.217721
  H      -4.010263      0.227897      5.994341
  H      -3.470445     -0.171904      4.360002
  H      -2.674163      2.242879      6.084795
  H      -1.705146      0.774227      5.833433
  C     -10.641557      1.805680      7.172261
  C      -9.408427      2.458876      7.761543
  O      -9.402082      3.625785      8.155399
  N      -8.318637      1.620290      7.821866
  C      -7.010281      1.893258      8.250618
  C      -6.079464      0.846670      8.161046
  C      -4.757016      1.048692      8.530424
  C      -4.357844      2.297998      8.988021
  F      -3.040268      2.486757      9.270101
  C      -5.255998      3.367967      9.087056
  C      -4.810062      4.751434      9.460208
  O      -3.979032      4.960425     10.328866
  C      -5.397758      5.910819      8.621751
  C      -5.283812      5.575539      7.155632
  C      -6.415164      5.260996      6.385435
  C      -6.245305      4.626360      5.158288
  N      -5.027191      4.365585      4.686057
  C      -3.915710      4.796983      5.343258
  C      -4.010323      5.393620      6.611021
  C      -6.593273      3.142483      8.721809
  C      -0.897456     -1.167562      9.090360
  C      -1.556231     -1.625546      7.805724
  O      -2.623711     -1.164808      7.404161
  N      -0.846710     -2.591605      7.129315
  C      -1.127619     -3.207403      5.893988
  C      -0.091189     -3.948862      5.298049
  C      -0.297860     -4.624331      4.102195
  C      -1.539680     -4.540164      3.483860
  F      -1.725961     -5.240297      2.334504
  C      -2.591513     -3.804126      4.036023
  C      -3.959023     -3.699447      3.427342
  O      -4.938358     -3.657249      4.162404
  C      -4.109583     -3.538708      1.914593
  C      -4.583806     -2.117494      1.687693
  C      -5.934869     -1.799686      1.500957
  C      -6.280403     -0.447302      1.486765
  N      -5.423745      0.561725      1.656664
  C      -4.110545      0.268341      1.848300
  C      -3.662434     -1.082539      1.827468
  C      -2.374193     -3.147083      5.259266
  C      -5.611764     -7.696921     11.457075
  C      -6.165764     -7.756752     10.045888
  O      -6.439004     -8.812667      9.480278
  N      -6.328358     -6.515622      9.468263
  C      -6.812757     -6.185979      8.191683
  C      -7.241508     -7.144080      7.253747
  C      -7.710710     -6.722066      6.014396
  C      -7.755424     -5.369412      5.701777
  F      -8.233711     -5.035874      4.474990
  C      -7.330549     -4.384805      6.606400
  C      -7.299387     -2.900341      6.372109
  O      -6.864414     -2.165968      7.254242
  C      -7.774840     -2.361593      5.037247
  C      -7.562485     -0.893436      4.820331
  C      -8.611079     -0.025253      4.492456
  C      -8.287226      1.291628      4.155920
  N      -7.052459      1.791613      4.154625
  C      -6.033078      0.968863      4.509318
  C      -6.268899     -0.386127      4.835297
  C      -6.863650     -4.833418      7.850685
  H     -10.463870      1.528729      6.123271
  H     -10.902335      0.888169      7.719137
  H     -11.474222      2.513050      7.225538
  H      -8.439012      0.702012      7.395555
  H      -6.378730     -0.130413      7.774896
  H      -4.033919      0.235638      8.433956
  H      -4.831374      6.811068      8.894421
  H      -6.448883      6.069162      8.904884
  H      -7.419179      5.412643      6.779173
  H      -7.079870      4.243639      4.572270
  H      -3.114672      5.623479      7.188638
  H      -7.321948      3.943066      8.786120
  H       0.083440     -0.713869      8.885999
  H      -1.541440     -0.426209      9.573142
  H      -0.738464     -2.012489      9.775718
  H       0.036640     -2.864744      7.551116
  H       0.884841     -4.004963      5.783946
  H       0.491203     -5.221292      3.645873
  H      -3.160818     -3.708978      1.394747
  H      -4.848063     -4.272320      1.563717
  H      -6.692214     -2.576659      1.399860
  H      -7.328533     -0.155847      1.348798
  H      -2.614121     -1.323943      2.012504
  H      -3.187045     -2.572268      5.697585
  H      -5.526428     -8.716012     11.845261
  H      -4.620186     -7.221058     11.467321
  H      -6.271578     -7.112276     12.114339
  H      -6.064900     -5.718440     10.041312
  H      -7.203743     -8.199917      7.505119
  H      -8.049624     -7.445636      5.272924
  H      -8.828953     -2.650533      4.899000
  H      -7.212580     -2.914999      4.266157
  H      -9.641894     -0.373644      4.439685
  H      -9.079344      1.986045      3.854891
  H      -5.444231     -1.067105      5.030878
  H      -6.528197     -4.066622      8.552493
  N      -4.247317      3.893830      2.056343
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.718564228315
  N      -2.839275      4.383396      4.639297
  Mo     -3.814359      2.969806      3.387897
  N      -4.789368      1.497422      4.508045
  C      -3.721340      0.658373      5.050444
  C      -2.446543      1.439752      5.377343
  N      -1.802537      2.072723      4.181023
  C      -0.823016      3.129728      4.539121
  C      -1.546343      4.247270      5.272836
  C      -1.184495      1.043868      3.288198
  C      -1.858384      1.188701      1.934448
  N      -3.282761      1.291789      2.146636
  H      -0.957412      5.178944      5.209787
  H      -1.646423      4.004333      6.347309
  H      -0.409087      3.500662      3.590532
  H       0.003305      2.708901      5.137635
  H      -1.598024      0.362539      1.253559
  H      -1.491941      2.116810      1.453160
  H      -1.378343      0.048637      3.713896
  H      -0.095488      1.197989      3.250271
  H      -4.040729      0.220261      6.005590
  H      -3.486259     -0.187350      4.376446
  H      -2.694952      2.227945      6.098980
  H      -1.730105      0.754555      5.857068
  C     -10.613030      1.813876      7.169711
  C      -9.376137      2.456504      7.763740
  O      -9.361826      3.623667      8.159226
  N      -8.290706      1.613530      7.826156
  C      -6.983605      1.887745      8.261864
  C      -6.049847      0.841756      8.189986
  C      -4.729533      1.046878      8.569217
  C      -4.336411      2.303038      9.021242
  F      -3.021876      2.496351      9.314882
  C      -5.238200      3.372131      9.101539
  C      -4.808651      4.760903      9.465966
  O      -3.979636      4.988338     10.333802
  C      -5.413983      5.907606      8.623478
  C      -5.297809      5.563995      7.159672
  C      -6.429131      5.244266      6.390250
  C      -6.255781      4.608283      5.164550
  N      -5.035685      4.351486      4.693490
  C      -3.925503      4.783224      5.351184
  C      -4.023580      5.382585      6.617772
  C      -6.572179      3.141341      8.725410
  C      -0.875791     -1.158467      9.058052
  C      -1.540888     -1.648156      7.788508
  O      -2.656278     -1.269041      7.432582
  N      -0.779586     -2.539846      7.066892
  C      -1.053139     -3.152803      5.828480
  C       0.009058     -3.831790      5.203170
  C      -0.183243     -4.499325      4.000241
  C      -1.438502     -4.469134      3.403339
  F      -1.607001     -5.162060      2.246720
  C      -2.515355     -3.793007      3.983316
  C      -3.895791     -3.735095      3.397464
  O      -4.861971     -3.733573      4.150983
  C      -4.081572     -3.561222      1.890555
  C      -4.569582     -2.141920      1.682324
  C      -5.922624     -1.830832      1.504304
  C      -6.275489     -0.478578      1.498760
  N      -5.422946      0.533414      1.671088
  C      -4.107179      0.244899      1.858752
  C      -3.654183     -1.103018      1.828056
  C      -2.311466     -3.145685      5.214631
  C      -5.687896     -7.681447     11.488233
  C      -6.239642     -7.743389     10.076370
  O      -6.515774     -8.800671      9.513759
  N      -6.396442     -6.503565      9.494283
  C      -6.876941     -6.176166      8.215192
  C      -7.309696     -7.135303      7.280118
  C      -7.776252     -6.715597      6.038573
  C      -7.813522     -5.363678      5.721130
  F      -8.292019     -5.032041      4.494059
  C      -7.382721     -4.378142      6.622255
  C      -7.340696     -2.895544      6.379940
  O      -6.927968     -2.155755      7.270120
  C      -7.807419     -2.360411      5.039981
  C      -7.584786     -0.894509      4.817070
  C      -8.628122     -0.024974      4.476129
  C      -8.298954      1.291194      4.140657
  N      -7.062830      1.787913      4.149515
  C      -6.048295      0.961892      4.508496
  C      -6.289280     -0.391398      4.836972
  C      -6.919989     -4.824319      7.869020
  H     -10.433294      1.538017      6.120771
  H     -10.882697      0.896545      7.713196
  H     -11.440521      2.527734      7.222040
  H      -8.413468      0.691388      7.410296
  H      -6.350694     -0.136953      7.808066
  H      -4.004039      0.235310      8.485879
  H      -4.854720      6.813689      8.891940
  H      -6.466859      6.057899      8.906141
  H      -7.434817      5.394965      6.780721
  H      -7.088442      4.223910      4.576907
  H      -3.129798      5.616603      7.197405
  H      -7.302260      3.941639      8.778546
  H       0.056487     -0.621230      8.828666
  H      -1.560744     -0.481019      9.577538
  H      -0.622357     -1.998313      9.721559
  H       0.134766     -2.756609      7.455065
  H       0.995047     -3.844557      5.672819
  H       0.627958     -5.048034      3.522085
  H      -3.141668     -3.718624      1.350514
  H      -4.820795     -4.298269      1.547395
  H      -6.675005     -2.612446      1.398638
  H      -7.325245     -0.191550      1.365495
  H      -2.604492     -1.342263      2.009800
  H      -3.143395     -2.616210      5.672150
  H      -5.607251     -8.700231     11.878869
  H      -4.694297     -7.209210     11.499794
  H      -6.346387     -7.092822     12.143884
  H      -6.130514     -5.705413     10.065042
  H      -7.277998     -8.190737      7.535614
  H      -8.119452     -7.440395      5.299954
  H      -8.861793     -2.643452      4.894060
  H      -7.243168     -2.922884      4.276346
  H      -9.659768     -0.371710      4.416700
  H      -9.087586      1.987158      3.832850
  H      -5.466727     -1.074937      5.037385
  H      -6.581248     -4.056199      8.568152
  N      -4.254673      3.866826      2.065775
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.719255754370
  N      -2.838031      4.383996      4.642446
  Mo     -3.811719      2.960745      3.398986
  N      -4.790500      1.493572      4.522162
  C      -3.725576      0.658945      5.077767
  C      -2.452749      1.443256      5.404606
  N      -1.802914      2.065797      4.206260
  C      -0.823319      3.124089      4.559175
  C      -1.547381      4.248918      5.281496
  C      -1.183869      1.028206      3.323713
  C      -1.849727      1.165870      1.965653
  N      -3.274613      1.276469      2.169853
  H      -0.956146      5.178690      5.213028
  H      -1.651381      4.014404      6.357519
  H      -0.405255      3.486277      3.608997
  H       0.000141      2.706243      5.163762
  H      -1.589087      0.334127      1.291835
  H      -1.476552      2.089252      1.480048
  H      -1.384033      0.037149      3.755193
  H      -0.093966      1.177770      3.291115
  H      -4.049792      0.228432      6.035000
  H      -3.485476     -0.192717      4.412904
  H      -2.704327      2.237539      6.118352
  H      -1.737491      0.762326      5.893437
  C     -10.559846      1.789739      7.131658
  C      -9.336404      2.444803      7.740187
  O      -9.335513      3.614911      8.127720
  N      -8.244813      1.611835      7.820508
  C      -6.946770      1.900597      8.273327
  C      -6.004276      0.860880      8.228441
  C      -4.690693      1.080383      8.623919
  C      -4.314246      2.345310      9.065456
  F      -3.005343      2.551986      9.374736
  C      -5.225131      3.408379      9.119508
  C      -4.811319      4.803890      9.473996
  O      -3.989589      5.047829     10.344564
  C      -5.420580      5.935268      8.615009
  C      -5.299973      5.573850      7.155698
  C      -6.430689      5.247951      6.387663
  C      -6.255734      4.606552      5.164911
  N      -5.034726      4.351486      4.694209
  C      -3.925493      4.785350      5.351808
  C      -4.025012      5.388771      6.616903
  C      -6.551641      3.163049      8.726735
  C      -0.934019     -1.186513      9.043104
  C      -1.594808     -1.691463      7.777154
  O      -2.732018     -1.360403      7.441068
  N      -0.806676     -2.540866      7.034071
  C      -1.075781     -3.148420      5.792603
  C      -0.003316     -3.793004      5.148387
  C      -0.191528     -4.449137      3.938382
  C      -1.453053     -4.440466      3.353643
  F      -1.615641     -5.121062      2.188791
  C      -2.539690     -3.797173      3.952655
  C      -3.925722     -3.757081      3.378839
  O      -4.885989     -3.778520      4.139817
  C      -4.126378     -3.569958      1.876262
  C      -4.597144     -2.142455      1.685506
  C      -5.946873     -1.814960      1.511751
  C      -6.284282     -0.458957      1.512781
  N      -5.419568      0.541723      1.689131
  C      -4.107178      0.237363      1.876914
  C      -3.669261     -1.115246      1.838832
  C      -2.339325     -3.163422      5.191267
  C      -5.698898     -7.666298     11.510590
  C      -6.233808     -7.736145     10.092593
  O      -6.490525     -8.797440      9.528076
  N      -6.398680     -6.498707      9.507460
  C      -6.867767     -6.177942      8.222302
  C      -7.279574     -7.142545      7.283252
  C      -7.736375     -6.728959      6.035928
  C      -7.784191     -5.377864      5.716577
  F      -8.253770     -5.052410      4.484378
  C      -7.373584     -4.386978      6.621375
  C      -7.342760     -2.904463      6.377325
  O      -6.960571     -2.158625      7.276377
  C      -7.797057     -2.375337      5.030549
  C      -7.578719     -0.908910      4.805082
  C      -8.620361     -0.047366      4.439972
  C      -8.293492      1.270009      4.105563
  N      -7.060489      1.773902      4.133866
  C      -6.047622      0.954343      4.512402
  C      -6.286565     -0.398019      4.845830
  C      -6.920961     -4.826910      7.874117
  H     -10.363481      1.512236      6.085973
  H     -10.829060      0.871414      7.673839
  H     -11.393929      2.496860      7.170748
  H      -8.354147      0.685648      7.410217
  H      -6.294917     -0.123842      7.853982
  H      -3.956291      0.275032      8.558919
  H      -4.867817      6.848014      8.874312
  H      -6.475333      6.082800      8.892971
  H      -7.436956      5.400872      6.775947
  H      -7.087484      4.219523      4.577740
  H      -3.132035      5.627370      7.196045
  H      -7.288486      3.958464      8.758997
  H      -0.030423     -0.604816      8.807036
  H      -1.641121     -0.546529      9.580134
  H      -0.632901     -2.021246      9.693176
  H       0.120586     -2.727297      7.407309
  H       0.987408     -3.787649      5.608460
  H       0.627855     -4.971739      3.444965
  H      -3.194724     -3.733996      1.323996
  H      -4.879504     -4.294078      1.536181
  H      -6.708006     -2.587447      1.400814
  H      -7.330532     -0.159151      1.380167
  H      -2.621985     -1.367807      2.017050
  H      -3.178591     -2.659312      5.663212
  H      -5.610525     -8.683829     11.902998
  H      -4.711161     -7.182144     11.533098
  H      -6.371690     -7.085035     12.158406
  H      -6.148726     -5.696930     10.080435
  H      -7.239663     -8.197414      7.540229
  H      -8.063848     -7.458058      5.294298
  H      -8.848369     -2.664432      4.874523
  H      -7.222493     -2.937680      4.274278
  H      -9.648873     -0.400716      4.363551
  H      -9.081032      1.960069      3.781830
  H      -5.463175     -1.075096      5.065470
  H      -6.598058     -4.054507      8.576122
  N      -4.246610      3.847988      2.068543
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.719888690101
  N      -2.829513      4.363548      4.653088
  Mo     -3.801829      2.937471      3.412307
  N      -4.794359      1.481164      4.532342
  C      -3.738231      0.645427      5.101857
  C      -2.463617      1.425032      5.434130
  N      -1.801279      2.037191      4.237916
  C      -0.819425      3.092732      4.590943
  C      -1.543100      4.226148      5.300690
  C      -1.180798      0.991670      3.365451
  C      -1.834002      1.126900      2.001382
  N      -3.259766      1.246554      2.193226
  H      -0.946879      5.152435      5.229260
  H      -1.655013      3.999855      6.377786
  H      -0.393109      3.446643      3.641259
  H      -0.002037      2.674656      5.203545
  H      -1.571935      0.290761      1.333737
  H      -1.451316      2.045975      1.514631
  H      -1.390635      0.003702      3.799083
  H      -0.089679      1.134399      3.341619
  H      -4.072024      0.222280      6.059751
  H      -3.496485     -0.212162      4.444797
  H      -2.716073      2.224135      6.142164
  H      -1.754639      0.743040      5.931856
  C     -10.534186      1.770901      7.141071
  C      -9.313777      2.434830      7.746289
  O      -9.316505      3.608397      8.123661
  N      -8.218956      1.607231      7.835364
  C      -6.925335      1.906181      8.294135
  C      -5.977883      0.869965      8.270582
  C      -4.668241      1.100228      8.674279
  C      -4.301629      2.372403      9.103430
  F      -2.996192      2.588055      9.421381
  C      -5.217345      3.432320      9.136185
  C      -4.813888      4.833058      9.479909
  O      -3.997930      5.090419     10.352337
  C      -5.423286      5.951892      8.605533
  C      -5.297974      5.574082      7.151043
  C      -6.426900      5.245672      6.381299
  C      -6.248988      4.598058      5.162204
  N      -5.026929      4.340010      4.695627
  C      -3.918883      4.772420      5.356286
  C      -4.021312      5.381289      6.618603
  C      -6.539157      3.176127      8.734107
  C      -0.943214     -1.160487      9.008575
  C      -1.614837     -1.695568      7.760645
  O      -2.778736     -1.426928      7.462487
  N      -0.804577     -2.495768      6.987352
  C      -1.076288     -3.110907      5.750216
  C       0.007713     -3.714572      5.085599
  C      -0.176141     -4.368534      3.874100
  C      -1.445461     -4.398188      3.307596
  F      -1.599967     -5.075530      2.139691
  C      -2.544983     -3.796373      3.926464
  C      -3.937329     -3.790191      3.364856
  O      -4.891381     -3.843095      4.132514
  C      -4.153144     -3.592335      1.865802
  C      -4.607384     -2.158318      1.685081
  C      -5.953313     -1.818124      1.506797
  C      -6.278249     -0.459369      1.508887
  N      -5.405623      0.532169      1.694499
  C      -4.097629      0.215185      1.891100
  C      -3.670896     -1.140644      1.848135
  C      -2.348103     -3.166110      5.168217
  C      -5.711195     -7.638520     11.519167
  C      -6.234570     -7.717357     10.097320
  O      -6.468897     -8.782973      9.530958
  N      -6.415990     -6.482758      9.510980
  C      -6.879889     -6.169406      8.221946
  C      -7.268966     -7.140139      7.279376
  C      -7.721659     -6.733483      6.028149
  C      -7.787141     -5.383239      5.708154
  F      -8.252710     -5.064837      4.472639
  C      -7.399528     -4.386320      6.616497
  C      -7.387798     -2.903658      6.372426
  O      -7.035892     -2.151271      7.278740
  C      -7.813175     -2.381572      5.013470
  C      -7.590196     -0.915763      4.787194
  C      -8.624396     -0.055845      4.398144
  C      -8.291984      1.261563      4.068404
  N      -7.059263      1.765173      4.116851
  C      -6.053291      0.945625      4.512952
  C      -6.299021     -0.404265      4.851767
  C      -6.951160     -4.819318      7.873258
  H     -10.335297      1.487679      6.097352
  H     -10.800218      0.854583      7.688405
  H     -11.371202      2.474945      7.175124
  H      -8.323759      0.675125      7.437923
  H      -6.263389     -0.120162      7.906725
  H      -3.929490      0.298132      8.623092
  H      -4.873033      6.868787      8.855451
  H      -6.479142      6.101136      8.879326
  H      -7.434421      5.403432      6.764721
  H      -7.079533      4.210768      4.573438
  H      -3.129922      5.622384      7.199362
  H      -7.280089      3.968407      8.750945
  H      -0.081875     -0.527239      8.747836
  H      -1.667239     -0.563797      9.572205
  H      -0.574645     -1.979933      9.643365
  H       0.141174     -2.637051      7.333315
  H       1.004816     -3.677599      5.530601
  H       0.653187     -4.859526      3.364847
  H      -3.229767     -3.764522      1.302453
  H      -4.920577     -4.303690      1.531058
  H      -6.720552     -2.583355      1.387040
  H      -7.320276     -0.149508      1.368349
  H      -2.626659     -1.403702      2.029464
  H      -3.196762     -2.694864      5.656345
  H      -5.608150     -8.654528     11.912126
  H      -4.732062     -7.137398     11.548883
  H      -6.398615     -7.069026     12.162258
  H      -6.183629     -5.676970     10.085843
  H      -7.214687     -8.194422      7.536586
  H      -8.031960     -7.467496      5.283883
  H      -8.861186     -2.671190      4.837574
  H      -7.224089     -2.947466      4.270824
  H      -9.651715     -0.409769      4.303925
  H      -9.073969      1.951515      3.730946
  H      -5.479525     -1.080069      5.091917
  H      -6.645782     -4.042022      8.577822
  N      -4.230333      3.818395      2.076321
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.720515217104
  N      -2.820569      4.345326      4.665142
  Mo     -3.793091      2.921516      3.421370
  N      -4.795059      1.470417      4.541062
  C      -3.745796      0.631215      5.117537
  C      -2.468339      1.405347      5.452702
  N      -1.799392      2.013108      4.258174
  C      -0.815156      3.065459      4.613529
  C      -1.537184      4.203551      5.317625
  C      -1.178253      0.964725      3.389386
  C      -1.822312      1.102768      2.021688
  N      -3.248688      1.228253      2.206021
  H      -0.936518      5.126957      5.246098
  H      -1.654181      3.980800      6.394993
  H      -0.382854      3.415414      3.665091
  H      -0.002323      2.645491      5.230945
  H      -1.560110      0.265095      1.356125
  H      -1.433229      2.020019      1.536463
  H      -1.396043     -0.022143      3.820019
  H      -0.086169      1.101472      3.373059
  H      -4.085368      0.210767      6.075440
  H      -3.505423     -0.229919      4.464530
  H      -2.718719      2.206411      6.159335
  H      -1.762489      0.721198      5.952967
  C     -10.505847      1.733981      7.128931
  C      -9.293035      2.407644      7.738579
  O      -9.302682      3.584205      8.106561
  N      -8.194563      1.586169      7.839850
  C      -6.907070      1.893491      8.309771
  C      -5.956395      0.859681      8.307004
  C      -4.651331      1.098117      8.721396
  C      -4.292862      2.375213      9.141717
  F      -2.991097      2.597251      9.471416
  C      -5.211599      3.432760      9.154900
  C      -4.813947      4.836384      9.492259
  O      -4.007192      5.101291     10.371073
  C      -5.421457      5.947939      8.608756
  C      -5.292107      5.564098      7.156409
  C      -6.419880      5.236242      6.384668
  C      -6.240627      4.589459      5.165435
  N      -5.018227      4.331046      4.699552
  C      -3.911025      4.758173      5.364730
  C      -4.014597      5.367128      6.627212
  C      -6.528337      3.169130      8.740503
  C      -0.949525     -1.150581      8.978890
  C      -1.626341     -1.711034      7.744589
  O      -2.813814     -1.512821      7.485765
  N      -0.792410     -2.448683      6.935176
  C      -1.064774     -3.065273      5.699615
  C       0.028772     -3.621300      5.009228
  C      -0.153108     -4.268108      3.793801
  C      -1.430449     -4.337457      3.249110
  F      -1.579206     -5.008407      2.076658
  C      -2.540280     -3.782612      3.893731
  C      -3.940972     -3.812059      3.353021
  O      -4.883091     -3.899179      4.132356
  C      -4.181750     -3.607392      1.859156
  C      -4.620455     -2.166955      1.689921
  C      -5.963955     -1.815279      1.515507
  C      -6.277647     -0.454288      1.517947
  N      -5.396626      0.529287      1.704494
  C      -4.091153      0.201677      1.900395
  C      -3.674638     -1.157284      1.852259
  C      -2.343927     -3.161604      5.140210
  C      -5.751141     -7.587220     11.554181
  C      -6.254065     -7.679978     10.125773
  O      -6.461368     -8.751480      9.559738
  N      -6.450557     -6.450560      9.533372
  C      -6.901928     -6.149120      8.237000
  C      -7.261446     -7.129156      7.292149
  C      -7.702534     -6.734028      6.033019
  C      -7.784821     -5.386069      5.707249
  F      -8.239002     -5.078873      4.464684
  C      -7.427100     -4.380142      6.617821
  C      -7.434663     -2.898684      6.368108
  O      -7.131359     -2.135733      7.283326
  C      -7.820968     -2.388431      4.993006
  C      -7.596343     -0.922722      4.765885
  C      -8.623579     -0.065121      4.354068
  C      -8.286880      1.253368      4.032020
  N      -7.055188      1.757766      4.100599
  C      -6.055315      0.938500      4.512638
  C      -6.307636     -0.408894      4.855934
  C      -6.990743     -4.801516      7.882836
  H     -10.298032      1.447029      6.087858
  H     -10.770331      0.818454      7.678459
  H     -11.347027      2.433470      7.154431
  H      -8.293124      0.649055      7.452764
  H      -6.237599     -0.134592      7.951608
  H      -3.910743      0.297895      8.682333
  H      -4.873776      6.867417      8.854845
  H      -6.478586      6.096804      8.878489
  H      -7.427892      5.395296      6.766480
  H      -7.070670      4.204329      4.574486
  H      -3.123828      5.607246      7.209391
  H      -7.271556      3.959627      8.741669
  H      -0.139663     -0.459415      8.700553
  H      -1.690605     -0.609159      9.575011
  H      -0.508353     -1.952935      9.588815
  H       0.169485     -2.539636      7.252571
  H       1.031841     -3.552719      5.436963
  H       0.683992     -4.723610      3.264535
  H      -3.272086     -3.789960      1.277276
  H      -4.966238     -4.305970      1.537941
  H      -6.737725     -2.573768      1.394350
  H      -7.316701     -0.135833      1.376202
  H      -2.631660     -1.428759      2.028087
  H      -3.200971     -2.731690      5.651128
  H      -5.634182     -8.599982     11.951678
  H      -4.782095     -7.067571     11.595207
  H      -6.457748     -7.028908     12.186289
  H      -6.240227     -5.639030     10.108724
  H      -7.193195     -8.181635      7.553716
  H      -7.990228     -7.475403      5.286928
  H      -8.863329     -2.681748      4.790899
  H      -7.211728     -2.957645      4.269175
  H      -9.649070     -0.420137      4.242206
  H      -9.063955      1.943403      3.683483
  H      -5.492117     -1.081481      5.118359
  H      -6.708113     -4.017095      8.589039
  N      -4.210710      3.804475      2.083600
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.721135428331
  N      -2.806322      4.320532      4.683264
  Mo     -3.778081      2.899344      3.436070
  N      -4.793639      1.457022      4.552011
  C      -3.754034      0.614002      5.139758
  C      -2.473323      1.380774      5.480439
  N      -1.793568      1.981300      4.288982
  C      -0.806647      3.029460      4.647881
  C      -1.527533      4.173535      5.343652
  C      -1.172029      0.927951      3.426593
  C      -1.803448      1.069101      2.053612
  N      -3.230680      1.202297      2.225889
  H      -0.921294      5.093348      5.272700
  H      -1.652484      3.955405      6.421158
  H      -0.366013      3.374315      3.701398
  H      -0.000124      2.607366      5.272171
  H      -1.539967      0.229781      1.390681
  H      -1.405448      1.984066      1.571178
  H      -1.400349     -0.057330      3.854884
  H      -0.078843      1.056985      3.419746
  H      -4.103207      0.199098      6.097458
  H      -3.514635     -0.251949      4.492709
  H      -2.721843      2.184861      6.184346
  H      -1.773460      0.693525      5.985582
  C     -10.480915      1.693631      7.124866
  C      -9.275251      2.378295      7.736306
  O      -9.292450      3.557432      8.095940
  N      -8.172099      1.564329      7.846684
  C      -6.890023      1.881568      8.324217
  C      -5.934688      0.852086      8.336533
  C      -4.633613      1.099547      8.758622
  C      -4.283850      2.380941      9.172441
  F      -2.985131      2.610293      9.510222
  C      -5.207282      3.434518      9.171339
  C      -4.817129      4.840901      9.504274
  O      -4.017871      5.112744     10.387991
  C      -5.419962      5.945778      8.610453
  C      -5.284581      5.555340      7.160672
  C      -6.410028      5.229942      6.384317
  C      -6.227644      4.581379      5.166537
  N      -5.004153      4.318777      4.705708
  C      -3.898603      4.739997      5.376976
  C      -4.005276      5.351203      6.638199
  C      -6.519599      3.162167      8.748018
  C      -0.986191     -1.141937      8.947425
  C      -1.662518     -1.729820      7.725268
  O      -2.868635     -1.611643      7.506138
  N      -0.805222     -2.396161      6.879118
  C      -1.071986     -3.014994      5.643974
  C       0.033441     -3.519289      4.932780
  C      -0.139582     -4.160342      3.713294
  C      -1.420611     -4.275298      3.185255
  F      -1.556286     -4.941293      2.008252
  C      -2.543178     -3.771501      3.850213
  C      -3.948328     -3.842379      3.323499
  O      -4.881022     -3.962591      4.109851
  C      -4.206960     -3.625915      1.834697
  C      -4.626799     -2.178387      1.678902
  C      -5.965720     -1.813336      1.497234
  C      -6.266676     -0.449826      1.502290
  N      -5.378130      0.523856      1.702571
  C      -4.077607      0.183163      1.909168
  C      -3.672405     -1.178874      1.853900
  C      -2.353977     -3.157375      5.101387
  C      -5.757559     -7.526679     11.584316
  C      -6.250656     -7.633983     10.153484
  O      -6.434607     -8.711219      9.590069
  N      -6.466774     -6.410495      9.555626
  C      -6.914855     -6.121885      8.255168
  C      -7.250567     -7.111632      7.311490
  C      -7.689077     -6.729145      6.047487
  C      -7.791193     -5.384088      5.715425
  F      -8.242690     -5.088929      4.469003
  C      -7.458009     -4.368789      6.624786
  C      -7.487901     -2.889316      6.367839
  O      -7.230556     -2.115446      7.288224
  C      -7.834149     -2.391940      4.977267
  C      -7.605307     -0.926846      4.748344
  C      -8.623355     -0.069554      4.313948
  C      -8.279687      1.248952      3.998343
  N      -7.048186      1.751423      4.086179
  C      -6.056470      0.930649      4.514218
  C      -6.318235     -0.413591      4.862742
  C      -7.024780     -4.777388      7.895168
  H     -10.265854      1.403143      6.086115
  H     -10.741718      0.778669      7.677221
  H     -11.326952      2.387535      7.143393
  H      -8.264196      0.622138      7.470327
  H      -6.211125     -0.145519      7.987594
  H      -3.890270      0.302387      8.728872
  H      -4.873406      6.866749      8.853642
  H      -6.478408      6.096479      8.874688
  H      -7.419255      5.393254      6.761264
  H      -7.056448      4.199366      4.571758
  H      -3.116213      5.589713      7.223727
  H      -7.266430      3.949330      8.738567
  H      -0.237996     -0.389486      8.655541
  H      -1.742819     -0.664832      9.577787
  H      -0.468168     -1.920037      9.527715
  H       0.168804     -2.430896      7.169717
  H       1.038947     -3.415130      5.347664
  H       0.707357     -4.577300      3.168037
  H      -3.309010     -3.818848      1.238385
  H      -5.008095     -4.308732      1.521435
  H      -6.745362     -2.563864      1.364131
  H      -7.300781     -0.120999      1.349946
  H      -2.632712     -1.460858      2.032339
  H      -3.220589     -2.770948      5.630349
  H      -5.623251     -8.535663     11.986011
  H      -4.798970     -6.988177     11.628841
  H      -6.478458     -6.979991     12.210533
  H      -6.274432     -5.593202     10.129182
  H      -7.165755     -8.161816      7.577750
  H      -7.958867     -7.478275      5.302406
  H      -8.870731     -2.687268      4.749456
  H      -7.206366     -2.966160      4.273331
  H      -9.647378     -0.423651      4.184313
  H      -9.050228      1.940573      3.638591
  H      -5.508830     -1.085130      5.147166
  H      -6.761181     -3.985501      8.600456
  N      -4.186402      3.782161      2.095738
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.721698087445
  N      -2.790164      4.293507      4.707191
  Mo     -3.761110      2.878977      3.451989
  N      -4.791072      1.441937      4.560780
  C      -3.761250      0.594000      5.157620
  C      -2.477676      1.352704      5.505956
  N      -1.787025      1.948367      4.318886
  C      -0.796797      2.991148      4.683704
  C      -1.515920      4.139447      5.374689
  C      -1.165866      0.891182      3.460728
  C      -1.784865      1.037823      2.082945
  N      -3.212509      1.180401      2.244317
  H      -0.904120      5.055816      5.306926
  H      -1.648346      3.922661      6.451640
  H      -0.348112      3.333200      3.739976
  H       0.003431      2.564943      5.313355
  H      -1.521638      0.197221      1.421600
  H      -1.377096      1.950460      1.604147
  H      -1.405462     -0.092960      3.885133
  H      -0.071627      1.011693      3.463628
  H      -4.119880      0.182170      6.113772
  H      -3.522647     -0.274870      4.514046
  H      -2.724647      2.158338      6.208638
  H      -1.784022      0.661302      6.014694
  C     -10.453733      1.646656      7.106689
  C      -9.255421      2.340144      7.722531
  O      -9.279892      3.520881      8.076679
  N      -8.148757      1.532471      7.842884
  C      -6.873326      1.857525      8.332203
  C      -5.914915      0.831200      8.361411
  C      -4.619508      1.085034      8.797296
  C      -4.278366      2.369643      9.208378
  F      -2.984129      2.603899      9.560589
  C      -5.204973      3.420512      9.190741
  C      -4.821960      4.828739      9.523221
  O      -4.032733      5.104979     10.414762
  C      -5.418578      5.929632      8.621581
  C      -5.276231      5.536178      7.173657
  C      -6.399009      5.214726      6.391791
  C      -6.212861      4.568678      5.173428
  N      -4.988011      4.304322      4.716986
  C      -3.884467      4.717660      5.395898
  C      -3.994940      5.327150      6.657722
  C      -6.511255      3.141927      8.752526
  C      -1.008420     -1.121946      8.908906
  C      -1.686023     -1.737233      7.700730
  O      -2.903602     -1.693463      7.520649
  N      -0.815014     -2.336405      6.818919
  C      -1.079461     -2.958879      5.585419
  C       0.033216     -3.413884      4.852374
  C      -0.134556     -4.050207      3.629924
  C      -1.418415     -4.209471      3.120652
  F      -1.544716     -4.870920      1.939911
  C      -2.549278     -3.754528      3.807056
  C      -3.958461     -3.865817      3.296735
  O      -4.878607     -4.023443      4.091344
  C      -4.238954     -3.637551      1.814003
  C      -4.639371     -2.183058      1.673017
  C      -5.974078     -1.803057      1.491397
  C      -6.260715     -0.436740      1.501050
  N      -5.362301      0.525770      1.709120
  C      -4.066079      0.170240      1.918555
  C      -3.674424     -1.195169      1.855630
  C      -2.363543     -3.146056      5.061748
  C      -5.769072     -7.444859     11.624728
  C      -6.249834     -7.571695     10.191299
  O      -6.408656     -8.656186      9.634067
  N      -6.485693     -6.356757      9.583554
  C      -6.928784     -6.085617      8.277627
  C      -7.238441     -7.087997      7.338237
  C      -7.673036     -6.722696      6.067753
  C      -7.795765     -5.382124      5.724772
  F      -8.243293     -5.103446      4.473198
  C      -7.489202     -4.354649      6.629702
  C      -7.542108     -2.878526      6.360409
  O      -7.333449     -2.091714      7.282633
  C      -7.846131     -2.397368      4.954256
  C      -7.611991     -0.933595      4.721654
  C      -8.619536     -0.076963      4.262538
  C      -8.268506      1.241323      3.953602
  N      -7.038013      1.742105      4.063705
  C      -6.055438      0.920100      4.509881
  C      -6.327093     -0.421251      4.861898
  C      -7.060530     -4.745934      7.907144
  H     -10.230456      1.354220      6.070148
  H     -10.712336      0.731609      7.660039
  H     -11.303953      2.335643      7.118303
  H      -8.234232      0.586205      7.474878
  H      -6.186355     -0.168735      8.015717
  H      -3.874536      0.289734      8.779764
  H      -4.873205      6.851296      8.865024
  H      -6.478562      6.081641      8.879572
  H      -7.409551      5.380468      6.764300
  H      -7.039996      4.191203      4.573426
  H      -3.107918      5.562305      7.247755
  H      -7.260481      3.926737      8.730437
  H      -0.322293     -0.317292      8.603831
  H      -1.772205     -0.704578      9.572014
  H      -0.420281     -1.871415      9.459338
  H       0.167194     -2.317643      7.082374
  H       1.040525     -3.274925      5.252628
  H       0.718823     -4.430021      3.067764
  H      -3.354780     -3.840935      1.200997
  H      -5.057296     -4.304169      1.511131
  H      -6.761057     -2.544629      1.351147
  H      -7.290264     -0.096233      1.344751
  H      -2.637782     -1.488888      2.032589
  H      -3.235854     -2.800162      5.608908
  H      -5.617311     -8.448235     12.034248
  H      -4.821863     -6.886764     11.672185
  H      -6.505305     -6.908625     12.242178
  H      -6.312897     -5.532023     10.152715
  H      -7.136540     -8.134574      7.612867
  H      -7.923299     -7.481933      5.326069
  H      -8.875943     -2.695132      4.699964
  H      -7.199447     -2.977942      4.272894
  H      -9.641435     -0.430157      4.113493
  H      -9.031592      1.934212      3.580637
  H      -5.524958     -1.091817      5.169659
  H      -6.817742     -3.944432      8.609071
  N      -4.157631      3.765258      2.110865
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.722264840111
  N      -2.770455      4.262667      4.733118
  Mo     -3.739101      2.855398      3.467874
  N      -4.783797      1.423115      4.568048
  C      -3.764339      0.569492      5.173936
  C      -2.478333      1.319852      5.531358
  N      -1.775989      1.911827      4.349809
  C      -0.783242      2.949107      4.722582
  C      -1.501618      4.100782      5.409079
  C      -1.154333      0.851642      3.495606
  C      -1.759445      1.005196      2.112660
  N      -3.187683      1.156639      2.261271
  H      -0.884210      5.013760      5.346345
  H      -1.642886      3.884250      6.485035
  H      -0.325627      3.289387      3.782490
  H       0.010123      2.518578      5.358043
  H      -1.495368      0.164347      1.452028
  H      -1.341605      1.916220      1.639353
  H      -1.405286     -0.131738      3.914756
  H      -0.059229      0.963847      3.509327
  H      -4.133188      0.160570      6.128040
  H      -3.526165     -0.301992      4.533586
  H      -2.724199      2.126341      6.233454
  H      -1.791344      0.623825      6.043481
  C     -10.427802      1.590499      7.094778
  C      -9.236979      2.293982      7.713712
  O      -9.268441      3.477200      8.059181
  N      -8.127048      1.492754      7.846374
  C      -6.858478      1.826983      8.346586
  C      -5.897021      0.804153      8.394956
  C      -4.607819      1.065409      8.844852
  C      -4.275583      2.353881      9.251120
  F      -2.986398      2.593825      9.618323
  C      -5.205116      3.401838      9.214264
  C      -4.829405      4.812460      9.544331
  O      -4.052233      5.094343     10.444857
  C      -5.418241      5.908368      8.632708
  C      -5.267225      5.511129      7.187039
  C      -6.386363      5.193806      6.398268
  C      -6.195015      4.550674      5.179369
  N      -4.968285      4.284879      4.728667
  C      -3.867539      4.690422      5.416322
  C      -3.983331      5.297340      6.679019
  C      -6.504920      3.116004      8.761021
  C      -1.055027     -1.098480      8.863309
  C      -1.723072     -1.743934      7.665288
  O      -2.945473     -1.785841      7.519771
  N      -0.837288     -2.266806      6.750197
  C      -1.092737     -2.893753      5.517609
  C       0.027803     -3.294332      4.764803
  C      -0.130747     -3.926403      3.539055
  C      -1.414042     -4.135090      3.046242
  F      -1.527143     -4.790972      1.860937
  C      -2.553450     -3.733521      3.752090
  C      -3.964161     -3.887961      3.255997
  O      -4.871026     -4.085339      4.057015
  C      -4.264974     -3.648852      1.779459
  C      -4.644649     -2.187459      1.653361
  C      -5.973988     -1.791565      1.466936
  C      -6.245494     -0.422474      1.482273
  N      -5.337872      0.527846      1.704349
  C      -4.047220      0.156525      1.921529
  C      -3.669501     -1.212080      1.848971
  C      -2.374927     -3.130652      5.010432
  C      -5.776953     -7.352376     11.672494
  C      -6.250022     -7.500419     10.238528
  O      -6.389200     -8.592504      9.690817
  N      -6.503304     -6.295124      9.618686
  C      -6.944556     -6.043060      8.308324
  C      -7.234357     -7.058850      7.376846
  C      -7.667895     -6.712384      6.100671
  C      -7.807978     -5.377118      5.743987
  F      -8.254860     -5.116260      4.488413
  C      -7.521867     -4.336806      6.640786
  C      -7.594378     -2.865114      6.355635
  O      -7.432743     -2.064872      7.276299
  C      -7.857913     -2.401454      4.935351
  C      -7.616734     -0.939521      4.698030
  C      -8.613099     -0.081850      4.217325
  C      -8.253478      1.235802      3.914911
  N      -7.023237      1.732774      4.044267
  C      -6.050311      0.907670      4.505461
  C      -6.333381     -0.430256      4.861000
  C      -7.095035     -4.709077      7.924616
  H     -10.196019      1.293594      6.061291
  H     -10.684630      0.676817      7.651317
  H     -11.281986      2.274734      7.097467
  H      -8.205875      0.541539      7.489068
  H      -6.162983     -0.198817      8.054281
  H      -3.861402      0.272035      8.841613
  H      -4.874168      6.830875      8.876113
  H      -6.479993      6.062101      8.883101
  H      -7.398634      5.362101      6.765111
  H      -7.019703      4.177891      4.573048
  H      -3.099033      5.529183      7.274520
  H      -7.256470      3.898245      8.724698
  H      -0.441248     -0.239505      8.551916
  H      -1.825598     -0.750193      9.557582
  H      -0.395026     -1.810090      9.381678
  H       0.148127     -2.187569      6.989536
  H       1.034076     -3.116532      5.152328
  H       0.729548     -4.265282      2.961392
  H      -3.394537     -3.862980      1.150726
  H      -5.099976     -4.298866      1.486815
  H      -6.767991     -2.523353      1.314947
  H      -7.269444     -0.069488      1.318104
  H      -2.636903     -1.518172      2.028149
  H      -3.253029     -2.828279      5.573789
  H      -5.610077     -8.349294     12.091868
  H      -4.839363     -6.778052     11.718316
  H      -6.524514     -6.822846     12.282185
  H      -6.345398     -5.462522     10.180723
  H      -7.117909     -8.101152      7.662067
  H      -7.903514     -7.482370      5.365257
  H      -8.881339     -2.700308      4.657186
  H      -7.195399     -2.989819      4.276059
  H      -9.633455     -0.432440      4.051241
  H      -9.008737      1.931378      3.531131
  H      -5.539504     -1.101210      5.189835
  H      -6.868567     -3.897464      8.620402
  N      -4.124150      3.746015      2.126853
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.722777721667
  N      -2.757754      4.241764      4.754150
  Mo     -3.725444      2.840849      3.480338
  N      -4.786608      1.415325      4.572887
  C      -3.778875      0.556596      5.190027
  C      -2.489697      1.297806      5.555850
  N      -1.774972      1.883468      4.379227
  C      -0.778614      2.914620      4.758635
  C      -1.494865      4.071178      5.439219
  C      -1.153837      0.818780      3.530508
  C      -1.744285      0.978059      2.142090
  N      -3.172785      1.139081      2.278128
  H      -0.870786      4.979926      5.380865
  H      -1.645627      3.856289      6.514263
  H      -0.311662      3.251299      3.821869
  H       0.007266      2.479895      5.400621
  H      -1.480192      0.135525      1.483587
  H      -1.315923      1.886287      1.672860
  H      -1.417531     -0.163049      3.945137
  H      -0.057932      0.921415      3.555308
  H      -4.159077      0.153157      6.142645
  H      -3.542950     -0.319169      4.554593
  H      -2.734057      2.106427      6.256053
  H      -1.810145      0.597624      6.072589
  C     -10.398266      1.520663      7.082725
  C      -9.216382      2.237149      7.703617
  O      -9.260178      3.420389      8.047648
  N      -8.098219      1.447744      7.838613
  C      -6.836580      1.794181      8.346820
  C      -5.867988      0.778683      8.404560
  C      -4.584390      1.050339      8.863683
  C      -4.264062      2.341294      9.270229
  F      -2.979103      2.589713      9.647357
  C      -5.200704      3.382712      9.224465
  C      -4.835403      4.795273      9.558218
  O      -4.067773      5.080001     10.465995
  C      -5.420598      5.889015      8.642730
  C      -5.263227      5.493502      7.197649
  C      -6.379231      5.181679      6.402370
  C      -6.183695      4.543556      5.181571
  N      -4.955519      4.276148      4.735639
  C      -3.857269      4.673053      5.431981
  C      -3.977383      5.276751      6.695729
  C      -6.494798      3.086901      8.760804
  C      -1.063571     -1.104677      8.847879
  C      -1.733261     -1.766971      7.659724
  O      -2.955299     -1.873474      7.549825
  N      -0.847937     -2.225436      6.710048
  C      -1.102762     -2.853297      5.477908
  C       0.019433     -3.211112      4.706117
  C      -0.136160     -3.836569      3.476922
  C      -1.418766     -4.081851      2.999700
  F      -1.525155     -4.731188      1.810088
  C      -2.561076     -3.722805      3.723867
  C      -3.973008     -3.911632      3.240795
  O      -4.866596     -4.143478      4.047517
  C      -4.293528     -3.659525      1.770576
  C      -4.652953     -2.191586      1.652547
  C      -5.977801     -1.782965      1.460829
  C      -6.237007     -0.411891      1.474876
  N      -5.322393      0.529410      1.704673
  C      -4.036643      0.146177      1.929438
  C      -3.669642     -1.225349      1.853913
  C      -2.383902     -3.126280      4.985843
  C      -5.761722     -7.256124     11.694733
  C      -6.233073     -7.423749     10.262344
  O      -6.354107     -8.522352      9.723418
  N      -6.507536     -6.227876      9.633274
  C      -6.953133     -5.993620      8.321158
  C      -7.226671     -7.021571      7.397929
  C      -7.665269     -6.692849      6.118786
  C      -7.825299     -5.363015      5.750679
  F      -8.277604     -5.118705      4.493778
  C      -7.556434     -4.311120      6.639104
  C      -7.651762     -2.844256      6.340124
  O      -7.530382     -2.032806      7.257435
  C      -7.878328     -2.395991      4.908447
  C      -7.630654     -0.935618      4.667275
  C      -8.615395     -0.077008      4.165308
  C      -8.247189      1.239863      3.869093
  N      -7.017720      1.733346      4.018371
  C      -6.054976      0.905813      4.496482
  C      -6.349538     -0.428974      4.854111
  C      -7.125182     -4.665429      7.926641
  H     -10.161680      1.228233      6.048950
  H     -10.644637      0.602900      7.637287
  H     -11.260548      2.194676      7.085814
  H      -8.166559      0.493699      7.485324
  H      -6.125407     -0.226535      8.064795
  H      -3.833744      0.261928      8.867077
  H      -4.879330      6.812595      8.888469
  H      -6.483740      6.041307      8.888641
  H      -7.392769      5.351173      6.765201
  H      -7.006375      4.175868      4.569425
  H      -3.095358      5.504119      7.296292
  H      -7.251693      3.863756      8.717296
  H      -0.513753     -0.204316      8.533748
  H      -1.828085     -0.816354      9.575350
  H      -0.344430     -1.784549      9.328808
  H       0.138231     -2.099844      6.925312
  H       1.024959     -3.005199      5.081502
  H       0.726144     -4.143257      2.884445
  H      -3.437567     -3.885928      1.126482
  H      -5.145511     -4.292305      1.490609
  H      -6.777614     -2.507038      1.302451
  H      -7.256218     -0.049678      1.302627
  H      -2.640090     -1.539963      2.034677
  H      -3.263224     -2.859144      5.564873
  H      -5.577267     -8.246605     12.121917
  H      -4.834256     -6.665198     11.735270
  H      -6.518138     -6.734854     12.300620
  H      -6.362623     -5.388301     10.188414
  H      -7.093630     -8.059460      7.691915
  H      -7.889098     -7.472588      5.390016
  H      -8.895913     -2.695443      4.609679
  H      -7.202907     -2.991110      4.268569
  H      -9.633660     -0.425203      3.981309
  H      -8.994238      1.937825      3.473885
  H      -5.564593     -1.099875      5.204386
  H      -6.912649     -3.844746      8.616139
  N      -4.096581      3.735088      2.137806
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.723330859298
  N      -2.748309      4.232631      4.771292
  Mo     -3.710325      2.839094      3.483752
  N      -4.777341      1.410612      4.565794
  C      -3.775296      0.546256      5.183447
  C      -2.485302      1.281776      5.559346
  N      -1.765045      1.873314      4.389964
  C      -0.770407      2.901680      4.780388
  C      -1.489889      4.055093      5.463071
  C      -1.140633      0.812832      3.538991
  C      -1.722227      0.981175      2.148435
  N      -3.151702      1.141951      2.277369
  H      -0.863581      4.962936      5.414249
  H      -1.648166      3.834812      6.535999
  H      -0.297671      3.243088      3.848274
  H       0.011587      2.463735      5.425008
  H      -1.454933      0.142293      1.486562
  H      -1.291018      1.891829      1.686704
  H      -1.409649     -0.171127      3.944059
  H      -0.044582      0.912361      3.571632
  H      -4.161711      0.139097      6.132731
  H      -3.540018     -0.327665      4.545097
  H      -2.729427      2.085812      6.264936
  H      -1.807999      0.576590      6.072645
  C     -10.366628      1.425189      7.073488
  C      -9.196491      2.160557      7.694112
  O      -9.253773      3.346924      8.024706
  N      -8.071154      1.384034      7.845293
  C      -6.819172      1.748013      8.363890
  C      -5.842658      0.741316      8.443792
  C      -4.567723      1.028610      8.917026
  C      -4.263395      2.325306      9.316151
  F      -2.986032      2.586757      9.709844
  C      -5.207472      3.358831      9.248467
  C      -4.854196      4.775522      9.579591
  O      -4.100586      5.066739     10.496858
  C      -5.432444      5.864399      8.654826
  C      -5.266544      5.468915      7.211155
  C      -6.378117      5.160302      6.408786
  C      -6.176415      4.530600      5.185033
  N      -4.946201      4.267776      4.742872
  C      -3.851654      4.658614      5.447905
  C      -3.977718      5.254105      6.714886
  C      -6.492610      3.048088      8.769254
  C      -1.116762     -1.148058      8.840850
  C      -1.778651     -1.817483      7.652018
  O      -2.996992     -1.967996      7.556223
  N      -0.888973     -2.225287      6.683003
  C      -1.134388     -2.850849      5.448083
  C      -0.006965     -3.182948      4.672398
  C      -0.153873     -3.795987      3.436128
  C      -1.432663     -4.055291      2.956226
  F      -1.527305     -4.693053      1.759298
  C      -2.580697     -3.722650      3.684329
  C      -3.990586     -3.922459      3.196472
  O      -4.882303     -4.183486      3.996349
  C      -4.310271     -3.650213      1.729415
  C      -4.647104     -2.175743      1.620708
  C      -5.966354     -1.755259      1.415842
  C      -6.215244     -0.383043      1.433118
  N      -5.296693      0.549149      1.680129
  C      -4.016530      0.155122      1.916069
  C      -3.657848     -1.218411      1.835470
  C      -2.411190     -3.138624      4.953371
  C      -5.730239     -7.136921     11.733320
  C      -6.206761     -7.328102     10.305599
  O      -6.317426     -8.434529      9.780792
  N      -6.498708     -6.143554      9.663228
  C      -6.952639     -5.930757      8.350464
  C      -7.218297     -6.973266      7.441174
  C      -7.664900     -6.665895      6.159498
  C      -7.839631     -5.342652      5.774877
  F      -8.300102     -5.117833      4.517378
  C      -7.579942     -4.277066      6.649247
  C      -7.692774     -2.816545      6.330327
  O      -7.613385     -1.991088      7.240244
  C      -7.886284     -2.387956      4.887673
  C      -7.631624     -0.929910      4.640576
  C      -8.608417     -0.069038      4.127687
  C      -8.233805      1.247465      3.838452
  N      -7.003717      1.736212      3.997785
  C      -6.047165      0.904803      4.481595
  C      -6.350873     -0.427412      4.841071
  C      -7.141474     -4.609709      7.940201
  H     -10.120618      1.126651      6.043566
  H     -10.605316      0.509315      7.634530
  H     -11.236763      2.089003      7.066141
  H      -8.127521      0.423504      7.505948
  H      -6.088302     -0.269172      8.111795
  H      -3.811997      0.245863      8.937228
  H      -4.894059      6.789516      8.901245
  H      -6.497341      6.016429      8.893937
  H      -7.393455      5.327671      6.767706
  H      -6.995758      4.166761      4.566190
  H      -3.098478      5.479602      7.320195
  H      -7.255289      3.818285      8.708622
  H      -0.615010     -0.217477      8.534310
  H      -1.878585     -0.908481      9.588402
  H      -0.358415     -1.803384      9.294774
  H       0.094481     -2.068142      6.889974
  H       0.995554     -2.965877      5.049512
  H       0.712498     -4.083255      2.839849
  H      -3.462416     -3.889366      1.079222
  H      -5.177145     -4.262265      1.449867
  H      -6.770077     -2.471872      1.243858
  H      -7.228697     -0.012143      1.247713
  H      -2.631973     -1.540337      2.022053
  H      -3.293633     -2.894737      5.537216
  H      -5.531433     -8.119593     12.171914
  H      -4.809964     -6.534167     11.761652
  H      -6.490209     -6.617454     12.336316
  H      -6.360063     -5.295519     10.207008
  H      -7.072508     -8.005766      7.747950
  H      -7.883201     -7.457258      5.441700
  H      -8.899460     -2.686879      4.573172
  H      -7.202314     -2.992070      4.265523
  H      -9.626502     -0.413734      3.934772
  H      -8.975831      1.949561      3.441190
  H      -5.573134     -1.099170      5.206550
  H      -6.936621     -3.778325      8.619088
  N      -4.077933      3.740853      2.145756
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.723928866944
  N      -2.737643      4.223082      4.792833
  Mo     -3.694058      2.837732      3.490435
  N      -4.772892      1.409114      4.560866
  C      -3.780547      0.538874      5.185435
  C      -2.489773      1.266919      5.573215
  N      -1.759340      1.859604      4.411237
  C      -0.764675      2.883221      4.813227
  C      -1.485864      4.036363      5.494406
  C      -1.132293      0.800133      3.561322
  C      -1.700529      0.976890      2.166445
  N      -3.130562      1.142411      2.284020
  H      -0.855019      4.941590      5.455181
  H      -1.654482      3.812533      6.565022
  H      -0.282943      3.226364      3.886412
  H       0.010592      2.441049      5.463189
  H      -1.431196      0.139424      1.503494
  H      -1.262182      1.887634      1.711765
  H      -1.410566     -0.184559      3.957794
  H      -0.036004      0.893376      3.604994
  H      -4.177528      0.131578      6.131154
  H      -3.545060     -0.335296      4.547481
  H      -2.734443      2.069008      6.280902
  H      -1.817942      0.556879      6.087320
  C     -10.332248      1.313024      7.077782
  C      -9.173206      2.070744      7.691724
  O      -9.248420      3.257832      8.016077
  N      -8.035560      1.312654      7.845638
  C      -6.792223      1.697363      8.368822
  C      -5.803492      0.703579      8.460462
  C      -4.536549      1.008965      8.943361
  C      -4.251370      2.309867      9.340952
  F      -2.980715      2.586700      9.745990
  C      -5.207385      3.331616      9.261503
  C      -4.870885      4.751657      9.596870
  O      -4.132811      5.047928     10.525039
  C      -5.446671      5.836848      8.667737
  C      -5.270951      5.445742      7.224538
  C      -6.377417      5.142045      6.413493
  C      -6.168295      4.522471      5.186006
  N      -4.935366      4.263245      4.749239
  C      -3.845468      4.645649      5.465349
  C      -3.978956      5.232714      6.735427
  C      -6.484103      3.003619      8.770916
  C      -1.196081     -1.224036      8.846657
  C      -1.841006     -1.892030      7.647505
  O      -3.052547     -2.092423      7.557526
  N      -0.943064     -2.237888      6.661789
  C      -1.172921     -2.854534      5.419921
  C      -0.038428     -3.154287      4.641335
  C      -0.173290     -3.750414      3.395457
  C      -1.446714     -4.025574      2.909881
  F      -1.526913     -4.646840      1.703122
  C      -2.601664     -3.725206      3.641284
  C      -4.008151     -3.939666      3.148343
  O      -4.897293     -4.226167      3.942042
  C      -4.329200     -3.641795      1.686942
  C      -4.643984     -2.160697      1.593125
  C      -5.957996     -1.727424      1.379710
  C      -6.196347     -0.353872      1.403042
  N      -5.272629      0.568681      1.665064
  C      -3.997731      0.162859      1.909223
  C      -3.648476     -1.212911      1.821988
  C      -2.443233     -3.158091      4.919105
  C      -5.671885     -6.987933     11.765024
  C      -6.157805     -7.207405     10.344532
  O      -6.256613     -8.322926      9.836919
  N      -6.473497     -6.036932      9.687653
  C      -6.941429     -5.850268      8.375984
  C      -7.199669     -6.910050      7.484472
  C      -7.660262     -6.628783      6.201734
  C      -7.855095     -5.314117      5.798194
  F      -8.329338     -5.113251      4.541843
  C      -7.604395     -4.232237      6.654726
  C      -7.740261     -2.780101      6.312567
  O      -7.696575     -1.939452      7.211406
  C      -7.900785     -2.374389      4.859001
  C      -7.637935     -0.919417      4.602103
  C      -8.603111     -0.057302      4.070458
  C      -8.220156      1.258307      3.787741
  N      -6.990736      1.742730      3.964545
  C      -6.043812      0.908189      4.462001
  C      -6.358979     -0.420877      4.822308
  C      -7.152665     -4.538364      7.947760
  H     -10.084158      1.015947      6.047870
  H     -10.552501      0.394535      7.642068
  H     -11.214112      1.961207      7.071664
  H      -8.077374      0.347409      7.515113
  H      -6.035067     -0.311159      8.132182
  H      -3.772927      0.235169      8.973842
  H      -4.914781      6.764694      8.918168
  H      -6.513846      5.983527      8.900632
  H      -7.394803      5.306895      6.767811
  H      -6.983690      4.163822      4.559007
  H      -3.103315      5.454237      7.347313
  H      -7.255796      3.764155      8.701205
  H      -0.748271     -0.259907      8.560817
  H      -1.957065     -1.045885      9.611944
  H      -0.398115     -1.851913      9.270330
  H       0.034961     -2.047385      6.866407
  H       0.959631     -2.925230      5.023089
  H       0.698451     -4.013540      2.795878
  H      -3.490515     -3.890872      1.028464
  H      -5.210635     -4.232267      1.407360
  H      -6.766115     -2.436014      1.195451
  H      -7.204620      0.026216      1.208835
  H      -2.625910     -1.542540      2.011517
  H      -3.330072     -2.942576      5.507211
  H      -5.454301     -7.960826     12.216288
  H      -4.760744     -6.370929     11.776367
  H      -6.434665     -6.471200     12.366795
  H      -6.341817     -5.178986     10.217439
  H      -7.036896     -7.935553      7.805845
  H      -7.873569     -7.433987      5.498005
  H      -8.909767     -2.672951      4.530253
  H      -7.209324     -2.989249      4.256145
  H      -9.619458     -0.398695      3.862735
  H      -8.954509      1.963661      3.382257
  H      -5.591152     -1.092531      5.208104
  H      -6.955461     -3.694309      8.613071
  N      -4.049655      3.746777      2.154216
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.724462830553
  N      -2.729083      4.217188      4.812287
  Mo     -3.678371      2.838401      3.495415
  N      -4.768331      1.408787      4.554268
  C      -3.785273      0.533649      5.186008
  C      -2.494683      1.255205      5.586291
  N      -1.754093      1.849466      4.432111
  C      -0.760483      2.869264      4.845825
  C      -1.484439      4.022025      5.524566
  C      -1.123128      0.791142      3.584135
  C      -1.677153      0.975418      2.184665
  N      -3.107646      1.145441      2.289807
  H      -0.849569      4.924873      5.495182
  H      -1.664053      3.794907      6.592673
  H      -0.269580      3.214077      3.924497
  H       0.007992      2.423717      5.501638
  H      -1.404960      0.139288      1.521103
  H      -1.231731      1.886209      1.737092
  H      -1.409816     -0.194416      3.972635
  H      -0.026868      0.879074      3.639219
  H      -4.192589      0.126255      6.127977
  H      -3.548955     -0.340611      4.548524
  H      -2.741110      2.055194      6.295796
  H      -1.828192      0.540860      6.101784
  C     -10.294056      1.195811      7.081644
  C      -9.149489      1.979019      7.690132
  O      -9.245521      3.167030      8.005532
  N      -7.998553      1.242140      7.848694
  C      -6.764908      1.650519      8.375421
  C      -5.762405      0.671764      8.479538
  C      -4.503922      0.998169      8.970324
  C      -4.240001      2.303963      9.364250
  F      -2.976492      2.599012      9.778735
  C      -5.209571      3.311817      9.272462
  C      -4.892246      4.735967      9.610338
  O      -4.170526      5.039321     10.548948
  C      -5.466396      5.815358      8.674949
  C      -5.279814      5.426386      7.232969
  C      -6.380386      5.126306      6.412811
  C      -6.162644      4.515857      5.182406
  N      -4.926563      4.260453      4.752226
  C      -3.841966      4.635700      5.479683
  C      -3.984260      5.215050      6.752288
  C      -6.477278      2.963815      8.771940
  C      -1.286450     -1.337102      8.866726
  C      -1.915644     -1.986236      7.648804
  O      -3.120553     -2.221443      7.555534
  N      -1.009815     -2.272543      6.650775
  C      -1.221913     -2.871126      5.397141
  C      -0.078352     -3.139283      4.620297
  C      -0.197538     -3.712048      3.361932
  C      -1.463867     -3.996610      2.863354
  F      -1.526725     -4.594878      1.643890
  C      -2.627558     -3.728558      3.593459
  C      -4.028406     -3.952557      3.087684
  O      -4.918566     -4.267748      3.869078
  C      -4.343267     -3.627049      1.631141
  C      -4.637270     -2.140337      1.554948
  C      -5.945650     -1.694167      1.332039
  C      -6.173885     -0.319560      1.364839
  N      -5.245808      0.592672      1.645455
  C      -3.976866      0.174463      1.899113
  C      -3.636604     -1.202958      1.802869
  C      -2.484370     -3.183571      4.882538
  C      -5.597531     -6.837502     11.793738
  C      -6.098486     -7.084834     10.383058
  O      -6.190249     -8.209106      9.893802
  N      -6.436814     -5.928474      9.712478
  C      -6.922710     -5.767664      8.404082
  C      -7.179496     -6.844208      7.532248
  C      -7.657410     -6.588772      6.250410
  C      -7.870060     -5.282909      5.828095
  F      -8.361062     -5.105475      4.574756
  C      -7.622571     -4.185286      6.665049
  C      -7.778118     -2.742058      6.299458
  O      -7.763759     -1.887193      7.186216
  C      -7.915277     -2.359262      4.836955
  C      -7.643778     -0.908009      4.567750
  C      -8.598485     -0.044582      4.020166
  C      -8.207473      1.269689      3.741765
  N      -6.978440      1.749728      3.932780
  C      -6.040116      0.912257      4.441814
  C      -6.365782     -0.414022      4.802964
  C      -7.154092     -4.465122      7.958151
  H     -10.040931      0.899158      6.052744
  H     -10.494947      0.275470      7.650069
  H     -11.188710      1.826214      7.073849
  H      -8.023963      0.271966      7.528082
  H      -5.978060     -0.347933      8.156549
  H      -3.730894      0.235106      9.011708
  H      -4.942235      6.746941      8.928011
  H      -6.535988      5.955855      8.900986
  H      -7.400090      5.288925      6.761478
  H      -6.973376      4.161702      4.546905
  H      -3.112839      5.433592      7.371156
  H      -7.259066      3.713128      8.692225
  H      -0.882317     -0.344887      8.613483
  H      -2.045757     -1.219446      9.645188
  H      -0.458947     -1.946430      9.259521
  H      -0.037713     -2.058853      6.860479
  H       0.914082     -2.903929      5.012637
  H       0.681158     -3.951102      2.762445
  H      -3.509882     -3.882838      0.968277
  H      -5.236096     -4.196800      1.345447
  H      -6.757486     -2.394363      1.132627
  H      -7.176656      0.070058      1.161920
  H      -2.617766     -1.540620      1.996954
  H      -3.377283     -2.996311      5.470991
  H      -5.362311     -7.800497     12.257185
  H      -4.694036     -6.209360     11.784036
  H      -6.359230     -6.320834     12.396887
  H      -6.307929     -5.060902     10.227044
  H      -7.001524     -7.862520      7.868058
  H      -7.870108     -7.407395      5.562204
  H      -8.922492     -2.656460      4.500919
  H      -7.221259     -2.985669      4.249368
  H      -9.613618     -0.382453      3.800733
  H      -8.934854      1.978077      3.329294
  H      -5.607214     -1.085998      5.206322
  H      -6.959558     -3.608828      8.608344
  N      -4.021846      3.753837      2.160536
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.724977556241
  N      -2.716068      4.207347      4.829243
  Mo     -3.660099      2.835979      3.498447
  N      -4.763093      1.407607      4.546650
  C      -3.792121      0.525428      5.186953
  C      -2.501118      1.238469      5.600907
  N      -1.749374      1.832358      4.454597
  C      -0.755327      2.846914      4.879681
  C      -1.479920      4.001764      5.553707
  C      -1.116034      0.773743      3.609868
  C      -1.653561      0.966046      2.205156
  N      -3.083971      1.143412      2.296248
  H      -0.838974      4.900636      5.533418
  H      -1.672207      3.773551      6.619248
  H      -0.253772      3.191382      3.964062
  H       0.004742      2.397703      5.542862
  H      -1.379472      0.130165      1.541940
  H      -1.198915      1.875672      1.764786
  H      -1.413564     -0.212063      3.990369
  H      -0.019805      0.853863      3.676915
  H      -4.211954      0.119576      6.124700
  H      -3.556043     -0.349395      4.550276
  H      -2.749040      2.037130      6.311435
  H      -1.841994      0.519086      6.118986
  C     -10.268438      1.103747      7.093877
  C      -9.132497      1.907400      7.691129
  O      -9.243960      3.095524      8.000994
  N      -7.970897      1.186874      7.848399
  C      -6.744297      1.613653      8.375102
  C      -5.730140      0.647530      8.489035
  C      -4.478053      0.992429      8.983413
  C      -4.230762      2.301827      9.372249
  F      -2.972638      2.612568      9.791733
  C      -5.211705      3.296963      9.272205
  C      -4.909800      4.723256      9.614968
  O      -4.204464      5.030054     10.564622
  C      -5.481654      5.798444      8.675391
  C      -5.283317      5.412737      7.234199
  C      -6.377523      5.119391      6.403364
  C      -6.151580      4.516222      5.170884
  N      -4.912838      4.259609      4.749062
  C      -3.833543      4.625382      5.489082
  C      -3.984469      5.199463      6.763165
  C      -6.472527      2.932498      8.766329
  C      -1.441351     -1.470641      8.909376
  C      -2.041228     -2.093218      7.662848
  O      -3.238094     -2.357391      7.547845
  N      -1.116578     -2.321109      6.666528
  C      -1.296920     -2.899923      5.398969
  C      -0.137159     -3.136978      4.636319
  C      -0.228748     -3.685297      3.364721
  C      -1.482845     -3.977254      2.840011
  F      -1.517320     -4.550040      1.607172
  C      -2.661703     -3.741172      3.556623
  C      -4.051994     -3.973245      3.025208
  O      -4.949362     -4.316341      3.785894
  C      -4.348793     -3.617118      1.572428
  C      -4.625042     -2.125578      1.514713
  C      -5.928217     -1.668192      1.281602
  C      -6.148946     -0.293052      1.326380
  N      -5.218274      0.610291      1.626213
  C      -3.954815      0.181383      1.888384
  C      -3.621686     -1.197204      1.783393
  C      -2.545954     -3.219436      4.857619
  C      -5.448536     -6.690681     11.784176
  C      -5.980193     -6.962911     10.389382
  O      -6.066781     -8.094186      9.915662
  N      -6.352823     -5.819928      9.713901
  C      -6.872182     -5.682186      8.416004
  C      -7.133865     -6.772927      7.563295
  C      -7.643961     -6.540633      6.289410
  C      -7.883264     -5.243234      5.855820
  F      -8.404349     -5.085832      4.612138
  C      -7.633822     -4.132511      6.674383
  C      -7.817669     -2.698495      6.292568
  O      -7.825195     -1.834636      7.170623
  C      -7.942885     -2.333654      4.823758
  C      -7.658233     -0.886826      4.540631
  C      -8.602200     -0.017446      3.984407
  C      -8.198345      1.293461      3.707290
  N      -6.966574      1.763864      3.905721
  C      -6.037978      0.920031      4.422247
  C      -6.377809     -0.402816      4.783412
  C      -7.133122     -4.388700      7.960332
  H     -10.017783      0.808674      6.063845
  H     -10.449210      0.181811      7.666215
  H     -11.173593      1.718987      7.091076
  H      -7.985054      0.212680      7.534503
  H      -5.932851     -0.377031      8.173913
  H      -3.697035      0.239275      9.035322
  H      -4.965541      6.733591      8.931978
  H      -6.553651      5.932092      8.894197
  H      -7.399331      5.283287      6.745114
  H      -6.958121      4.168893      4.526365
  H      -3.117358      5.412819      7.389673
  H      -7.262473      3.672582      8.679167
  H      -1.077375     -0.453156      8.699161
  H      -2.206356     -1.416221      9.689351
  H      -0.591075     -2.062019      9.279961
  H      -0.153328     -2.088140      6.895156
  H       0.845580     -2.896849      5.049373
  H       0.662255     -3.900630      2.774561
  H      -3.515031     -3.876931      0.911293
  H      -5.248947     -4.167303      1.272422
  H      -6.742384     -2.360930      1.066458
  H      -7.146851      0.104683      1.116024
  H      -2.606142     -1.540886      1.982457
  H      -3.450290     -3.060169      5.436862
  H      -5.186572     -7.643985     12.253171
  H      -4.555778     -6.048652     11.744381
  H      -6.203518     -6.178728     12.399529
  H      -6.223533     -4.944284     10.214488
  H      -6.933594     -7.784213      7.907456
  H      -7.860753     -7.370702      5.616473
  H      -8.953076     -2.623708      4.489650
  H      -7.254777     -2.973430      4.244374
  H      -9.618836     -0.346999      3.759343
  H      -8.917535      2.007987      3.291447
  H      -5.629678     -1.078230      5.199559
  H      -6.936403     -3.522187      8.595991
  N      -3.984076      3.758865      2.163431
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.725496166969
  N      -2.703516      4.201326      4.842677
  Mo     -3.643153      2.833753      3.502193
  N      -4.759981      1.408927      4.543185
  C      -3.802568      0.521385      5.195201
  C      -2.511773      1.226356      5.622557
  N      -1.748327      1.815597      4.482820
  C      -0.753178      2.825372      4.916433
  C      -1.477170      3.985434      5.581331
  C      -1.113266      0.753507      3.645308
  C      -1.631819      0.950826      2.234321
  N      -3.061410      1.138683      2.309057
  H      -0.828734      4.879134      5.568046
  H      -1.683725      3.759885      6.644584
  H      -0.240196      3.166101      4.005857
  H      -0.002501      2.374329      5.589097
  H      -1.356370      0.112893      1.574146
  H      -1.165831      1.857223      1.799461
  H      -1.423359     -0.231353      4.020475
  H      -0.017211      0.824344      3.724684
  H      -4.236435      0.120644      6.129043
  H      -3.567023     -0.355337      4.561165
  H      -2.762314      2.026041      6.331103
  H      -1.861582      0.503441      6.146659
  C     -10.252649      1.070036      7.076824
  C      -9.121731      1.881787      7.672075
  O      -9.241644      3.068821      7.983166
  N      -7.954820      1.168480      7.826199
  C      -6.733409      1.602619      8.357259
  C      -5.712042      0.643910      8.480205
  C      -4.465221      1.001047      8.980089
  C      -4.228443      2.312181      9.364964
  F      -2.974393      2.632995      9.788549
  C      -5.216263      3.298274      9.258753
  C      -4.925434      4.725040      9.608023
  O      -4.234728      5.032409     10.567878
  C      -5.496113      5.797202      8.666232
  C      -5.286610      5.414790      7.225457
  C      -6.374180      5.128622      6.383442
  C      -6.140402      4.528190      5.150958
  N      -4.899389      4.264999      4.739670
  C      -3.825481      4.622487      5.491941
  C      -3.984913      5.196494      6.765077
  C      -6.471697      2.923969      8.748181
  C      -1.648379     -1.626964      8.981152
  C      -2.219899     -2.209952      7.702469
  O      -3.414210     -2.466451      7.551249
  N      -1.269653     -2.408639      6.723080
  C      -1.413291     -2.965610      5.440731
  C      -0.232400     -3.193793      4.708739
  C      -0.288764     -3.719042      3.425335
  C      -1.527619     -3.997994      2.859198
  F      -1.527693     -4.546884      1.615019
  C      -2.726239     -3.772760      3.545524
  C      -4.100915     -3.996418      2.970705
  O      -5.017056     -4.360166      3.698093
  C      -4.358135     -3.605853      1.519210
  C      -4.615074     -2.109810      1.477687
  C      -5.911461     -1.639659      1.229047
  C      -6.124202     -0.263983      1.287151
  N      -5.191370      0.629426      1.609207
  C      -3.934875      0.188111      1.882789
  C      -3.610089     -1.191933      1.771583
  C      -2.646640     -3.272021      4.857369
  C      -5.192405     -6.573975     11.714693
  C      -5.774403     -6.863698     10.343698
  O      -5.858026     -7.998618      9.878335
  N      -6.196206     -5.731357      9.679156
  C      -6.768496     -5.609716      8.402371
  C      -7.042573     -6.709322      7.564961
  C      -7.603553     -6.493421      6.309656
  C      -7.880687     -5.202771      5.878914
  F      -8.448861     -5.058264      4.654621
  C      -7.622614     -4.084121      6.683595
  C      -7.844798     -2.658088      6.299009
  O      -7.867403     -1.793159      7.175255
  C      -7.977883     -2.301950      4.828050
  C      -7.678937     -0.859573      4.531044
  C      -8.614167      0.017707      3.972742
  C      -8.195305      1.323095      3.690357
  N      -6.958627      1.781610      3.887918
  C      -6.038924      0.931343      4.409678
  C      -6.393264     -0.388196      4.772171
  C      -7.071001     -4.323544      7.951809
  H     -10.004453      0.783335      6.043844
  H     -10.420393      0.143548      7.645322
  H     -11.164048      1.675905      7.081871
  H      -7.963517      0.193648      7.508982
  H      -5.904973     -0.384384      8.171335
  H      -3.678812      0.254968      9.044523
  H      -4.988294      6.736079      8.925947
  H      -6.570175      5.923438      8.878667
  H      -7.397894      5.296464      6.717264
  H      -6.943092      4.187321      4.498259
  H      -3.122130      5.404470      7.399104
  H      -7.266013      3.658588      8.655028
  H      -1.294390     -0.598016      8.814253
  H      -2.426927     -1.610890      9.749583
  H      -0.797144     -2.221260      9.344251
  H      -0.313446     -2.181169      6.983966
  H       0.738607     -2.965302      5.154452
  H       0.618085     -3.927336      2.857346
  H      -3.514916     -3.870535      0.871708
  H      -5.261183     -4.134685      1.191359
  H      -6.727445     -2.323999      0.995135
  H      -7.116340      0.143047      1.068025
  H      -2.599043     -1.542290      1.980307
  H      -3.566648     -3.123747      5.414406
  H      -4.892011     -7.519165     12.176858
  H      -4.315593     -5.914058     11.635587
  H      -5.932544     -6.074562     12.357552
  H      -6.062770     -4.850898     10.170061
  H      -6.810981     -7.714817      7.906114
  H      -7.830189     -7.330796      5.649290
  H      -8.996560     -2.579742      4.508682
  H      -7.305380     -2.953965      4.245404
  H      -9.634442     -0.301339      3.749211
  H      -8.906526      2.044217      3.272726
  H      -5.654603     -1.068918      5.195772
  H      -6.866120     -3.450884      8.576090
  N      -3.942271      3.762308      2.164809
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.726133745564
  N      -2.683946      4.185482      4.850639
  Mo     -3.619193      2.822077      3.502069
  N      -4.751706      1.405151      4.536027
  C      -3.809009      0.509542      5.198748
  C      -2.518140      1.205563      5.640418
  N      -1.741218      1.789959      4.508235
  C      -0.744890      2.795142      4.949864
  C      -1.467866      3.961492      5.603938
  C      -1.104943      0.723756      3.678390
  C      -1.606661      0.923098      2.261531
  N      -3.035155      1.121621      2.321387
  H      -0.812321      4.850118      5.595906
  H      -1.688479      3.740620      6.665136
  H      -0.220207      3.130860      4.044235
  H      -0.004085      2.342544      5.632415
  H      -1.330827      0.081969      1.605474
  H      -1.129593      1.825300      1.830304
  H      -1.425958     -0.259278      4.050545
  H      -0.009234      0.786428      3.768620
  H      -4.257198      0.114202      6.127715
  H      -3.574159     -0.368756      4.567007
  H      -2.771366      2.006505      6.346650
  H      -1.878615      0.478258      6.170893
  C     -10.273098      1.063954      7.108949
  C      -9.136281      1.882354      7.682641
  O      -9.255038      3.071706      7.985005
  N      -7.967631      1.169729      7.829858
  C      -6.744271      1.607100      8.351435
  C      -5.719854      0.651095      8.479584
  C      -4.472788      1.016006      8.973836
  C      -4.238010      2.329620      9.348452
  F      -2.983889      2.656635      9.766142
  C      -5.228792      3.311405      9.238795
  C      -4.941651      4.738940      9.589018
  O      -4.259560      5.045920     10.554687
  C      -5.504425      5.808912      8.640868
  C      -5.281704      5.423876      7.202388
  C      -6.362251      5.144093      6.349409
  C      -6.120692      4.539557      5.120259
  N      -4.877811      4.264833      4.722769
  C      -3.809487      4.616195      5.485812
  C      -3.977088      5.196242      6.755155
  C      -6.483420      2.931466      8.733357
  C      -1.908754     -1.789774      9.081200
  C      -2.441669     -2.323271      7.764656
  O      -3.632786     -2.557505      7.563161
  N      -1.457359     -2.504840      6.815624
  C      -1.555623     -3.039105      5.519228
  C      -0.350033     -3.269018      4.829660
  C      -0.362852     -3.776515      3.537883
  C      -1.581835     -4.037021      2.922168
  F      -1.541023     -4.567467      1.670683
  C      -2.803030     -3.811510      3.566650
  C      -4.156915     -4.024083      2.941029
  O      -5.097047     -4.399190      3.630049
  C      -4.361411     -3.610021      1.488362
  C      -4.602298     -2.110676      1.455137
  C      -5.892431     -1.629229      1.192079
  C      -6.098031     -0.253049      1.261426
  N      -5.162665      0.632096      1.599760
  C      -3.911776      0.180459      1.881279
  C      -3.595848     -1.201776      1.769172
  C      -2.768612     -3.325939      4.885513
  C      -4.849124     -6.453076     11.564507
  C      -5.499933     -6.759225     10.228453
  O      -5.580316     -7.896130      9.767776
  N      -5.986890     -5.638599      9.589038
  C      -6.630077     -5.532673      8.345323
  C      -6.920300     -6.639606      7.523184
  C      -7.549096     -6.439679      6.297728
  C      -7.876566     -5.156656      5.880538
  F      -8.506670     -5.024168      4.685748
  C      -7.606643     -4.031595      6.672068
  C      -7.876861     -2.613812      6.293568
  O      -7.912191     -1.751899      7.172030
  C      -8.024955     -2.259364      4.823372
  C      -7.704194     -0.822426      4.519163
  C      -8.628091      0.069751      3.966596
  C      -8.188913      1.367639      3.681209
  N      -6.944388      1.806417      3.874804
  C      -6.036967      0.943663      4.397021
  C      -6.409947     -0.371898      4.756045
  C      -6.988034     -4.254872      7.911868
  H     -10.040623      0.774823      6.073070
  H     -10.427049      0.139214      7.683629
  H     -11.186767      1.666038      7.126142
  H      -7.981870      0.190960      7.520818
  H      -5.909320     -0.381118      8.182015
  H      -3.682647      0.273737      9.049393
  H      -5.001138      6.749680      8.902758
  H      -6.580407      5.933202      8.843406
  H      -7.387740      5.319733      6.673317
  H      -6.919523      4.204111      4.460088
  H      -3.119027      5.399737      7.396709
  H      -7.279344      3.663768      8.637077
  H      -1.550830     -0.755507      8.963564
  H      -2.710563     -1.802296      9.825630
  H      -1.068640     -2.397480      9.447323
  H      -0.510074     -2.294116      7.119037
  H       0.605433     -3.057478      5.315025
  H       0.562497     -3.986326      3.001411
  H      -3.502100     -3.881174      0.864618
  H      -5.260545     -4.123127      1.126853
  H      -6.710114     -2.306324      0.944087
  H      -7.085855      0.162333      1.037651
  H      -2.589482     -1.558392      1.988941
  H      -3.707770     -3.178235      5.410610
  H      -4.497340     -7.389185     12.008276
  H      -3.996747     -5.769607     11.435802
  H      -5.565072     -5.973580     12.248314
  H      -5.847470     -4.754430     10.071437
  H      -6.646994     -7.638453      7.852261
  H      -7.788596     -7.283283      5.650177
  H      -9.054713     -2.517406      4.522584
  H      -7.374628     -2.923966      4.231667
  H      -9.653978     -0.232664      3.747673
  H      -8.889532      2.099987      3.265820
  H      -5.682089     -1.063675      5.178861
  H      -6.771634     -3.377186      8.524707
  N      -3.894718      3.753064      2.160734
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.726675505400
  N      -2.664581      4.166643      4.864716
  Mo     -3.595095      2.806931      3.508183
  N      -4.746646      1.399836      4.534306
  C      -3.820782      0.496557      5.210449
  C      -2.530072      1.182894      5.667374
  N      -1.737182      1.759770      4.543275
  C      -0.739140      2.759474      4.993356
  C      -1.460441      3.933542      5.634554
  C      -1.099761      0.687692      3.723247
  C      -1.581963      0.888270      2.299740
  N      -3.008893      1.099680      2.342087
  H      -0.796705      4.816160      5.632283
  H      -1.696940      3.718408      6.693334
  H      -0.201177      3.088602      4.093216
  H      -0.009855      2.305049      5.687058
  H      -1.305873      0.043029      1.649023
  H      -1.091775      1.785131      1.872319
  H      -1.433405     -0.292580      4.092791
  H      -0.004674      0.740978      3.826084
  H      -4.284969      0.108595      6.134330
  H      -3.586472     -0.384490      4.582612
  H      -2.786251      1.986591      6.369473
  H      -1.903026      0.451432      6.206558
  C     -10.291193      1.067601      7.120461
  C      -9.150954      1.890307      7.680436
  O      -9.269233      3.081392      7.976051
  N      -7.981673      1.177416      7.824546
  C      -6.757847      1.616183      8.341841
  C      -5.731925      0.661707      8.477475
  C      -4.485589      1.032484      8.969970
  C      -4.252311      2.348127      9.335760
  F      -2.998852      2.679592      9.750816
  C      -5.244609      3.326800      9.220572
  C      -4.960850      4.754965      9.571825
  O      -4.288939      5.061858     10.544275
  C      -5.515218      5.822445      8.616822
  C      -5.278445      5.433849      7.181193
  C      -6.351092      5.160716      6.316251
  C      -6.100767      4.551187      5.091154
  N      -4.855972      4.263453      4.709231
  C      -3.793982      4.608305      5.484057
  C      -3.970845      5.195312      6.748941
  C      -6.497602      2.942899      8.716713
  C      -2.173393     -1.964648      9.180506
  C      -2.669785     -2.441742      7.828380
  O      -3.857519     -2.640961      7.577014
  N      -1.653574     -2.615387      6.911620
  C      -1.708953     -3.125269      5.602654
  C      -0.481389     -3.365010      4.956964
  C      -0.452237     -3.854945      3.658635
  C      -1.650343     -4.089562      2.993719
  F      -1.570299     -4.603357      1.737191
  C      -2.891616     -3.855539      3.594736
  C      -4.223508     -4.050944      2.918632
  O      -5.188118     -4.432477      3.568261
  C      -4.372904     -3.615819      1.465975
  C      -4.594290     -2.113031      1.439168
  C      -5.876167     -1.617505      1.159102
  C      -6.071620     -0.240388      1.237764
  N      -5.132680      0.634377      1.593786
  C      -3.889365      0.169644      1.886686
  C      -3.585193     -1.215434      1.774623
  C      -2.900796     -3.384598      4.918850
  C      -4.468215     -6.303020     11.377405
  C      -5.193035     -6.632438     10.085690
  O      -5.268086     -7.772324      9.631798
  N      -5.753026     -5.528610      9.477641
  C      -6.473874     -5.444838      8.275766
  C      -6.779397     -6.561535      7.472634
  C      -7.482080     -6.383207      6.284501
  C      -7.866664     -5.110877      5.884387
  F      -8.563845     -4.995711      4.725771
  C      -7.586106     -3.977362      6.659766
  C      -7.909594     -2.570156      6.289407
  O      -7.959491     -1.712377      7.170915
  C      -8.075116     -2.216731      4.820551
  C      -7.732361     -0.785706      4.509001
  C      -8.643353      0.120684      3.958975
  C      -8.183001      1.410237      3.669532
  N      -6.931369      1.829320      3.861531
  C      -6.037705      0.954800      4.387328
  C      -6.430289     -0.356050      4.743618
  C      -6.894602     -4.179040      7.864033
  H     -10.069435      0.778556      6.082285
  H     -10.434933      0.143205      7.697881
  H     -11.206625      1.666570      7.146806
  H      -8.000310      0.195834      7.520882
  H      -5.918417     -0.373764      8.189503
  H      -3.692841      0.293386      9.057921
  H      -5.016442      6.765128      8.880664
  H      -6.593133      5.945093      8.808830
  H      -7.378477      5.345245      6.628769
  H      -6.895028      4.221441      4.422720
  H      -3.118247      5.393906      7.399028
  H      -7.294015      3.673857      8.615519
  H      -1.800852     -0.931157      9.112928
  H      -2.999301     -1.995212      9.897808
  H      -1.352170     -2.595251      9.550211
  H      -0.715584     -2.430516      7.257382
  H       0.457704     -3.176654      5.481825
  H       0.489499     -4.072468      3.154958
  H      -3.498298     -3.896384      0.867762
  H      -5.267580     -4.111458      1.070811
  H      -6.696325     -2.285616      0.895873
  H      -7.053485      0.185432      1.006799
  H      -2.585167     -1.580752      2.008239
  H      -3.857296     -3.231217      5.410599
  H      -4.059458     -7.226354     11.798319
  H      -3.647975     -5.593400     11.193865
  H      -5.154009     -5.844695     12.104999
  H      -5.608847     -4.639248      9.948901
  H      -6.458611     -7.551069      7.786203
  H      -7.733521     -7.234951      5.652503
  H      -9.115437     -2.454720      4.539308
  H      -7.447622     -2.893214      4.219355
  H      -9.674194     -0.165171      3.742730
  H      -8.871685      2.153045      3.253281
  H      -5.714171     -1.058519      5.167654
  H      -6.666733     -3.294401      8.462150
  N      -3.844114      3.739265      2.162259
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.727269674778
  N      -2.649641      4.146075      4.865937
  Mo     -3.579213      2.786907      3.506354
  N      -4.751057      1.394260      4.531433
  C      -3.842175      0.481852      5.218952
  C      -2.550141      1.157877      5.688032
  N      -1.742000      1.725854      4.570577
  C      -0.741116      2.720162      5.026691
  C      -1.458230      3.904022      5.652675
  C      -1.103708      0.647662      3.760857
  C      -1.570391      0.845666      2.331439
  N      -2.995580      1.068198      2.360316
  H      -0.784909      4.779459      5.654183
  H      -1.710592      3.697670      6.709321
  H      -0.189950      3.039906      4.131298
  H      -0.023717      2.264895      5.732173
  H      -1.295559     -0.005035      1.687215
  H      -1.069287      1.736405      1.904346
  H      -1.446535     -0.329625      4.130951
  H      -0.009306      0.694122      3.873470
  H      -4.320835      0.102817      6.138632
  H      -3.611770     -0.402711      4.594643
  H      -2.807770      1.965598      6.385093
  H      -1.936406      0.422623      6.236030
  C     -10.334177      1.108707      7.155258
  C      -9.182341      1.930698      7.691384
  O      -9.292257      3.124531      7.978334
  N      -8.015189      1.211416      7.825078
  C      -6.784802      1.645658      8.327754
  C      -5.759722      0.688888      8.462766
  C      -4.508835      1.061496      8.942923
  C      -4.269762      2.378132      9.298693
  F      -3.013060      2.710156      9.702260
  C      -5.261189      3.356964      9.185712
  C      -4.974442      4.785153      9.536746
  O      -4.306887      5.089571     10.512333
  C      -5.520967      5.851266      8.576218
  C      -5.273020      5.456273      7.143713
  C      -6.339158      5.188747      6.269227
  C      -6.083293      4.568579      5.050394
  N      -4.838220      4.262710      4.683987
  C      -3.781090      4.603530      5.467279
  C      -3.963834      5.203539      6.725134
  C      -6.517340      2.973692      8.693001
  C      -2.379074     -2.145662      9.335002
  C      -2.848110     -2.539133      7.946492
  O      -4.033660     -2.667573      7.646520
  N      -1.807524     -2.726763      7.060810
  C      -1.832395     -3.207438      5.739513
  C      -0.590426     -3.467508      5.130887
  C      -0.529952     -3.942434      3.828165
  C      -1.710781     -4.145335      3.123699
  F      -1.603663     -4.646661      1.864232
  C      -2.965089     -3.893847      3.688332
  C      -4.277848     -4.077311      2.973119
  O      -5.261454     -4.459584      3.591954
  C      -4.378519     -3.647103      1.515353
  C      -4.589229     -2.142947      1.468278
  C      -5.866957     -1.643151      1.173060
  C      -6.057977     -0.264850      1.242812
  N      -5.117645      0.609521      1.598550
  C      -3.878172      0.141614      1.901001
  C      -3.579979     -1.246568      1.804674
  C      -3.007537     -3.431178      5.014463
  C      -4.060348     -6.183805     11.081719
  C      -4.868837     -6.529454      9.844891
  O      -4.938842     -7.667982      9.387229
  N      -5.509474     -5.441417      9.290826
  C      -6.317566     -5.372614      8.145061
  C      -6.642278     -6.491493      7.352827
  C      -7.426081     -6.325559      6.214565
  C      -7.870428     -5.061906      5.851727
  F      -8.640193     -4.953695      4.739319
  C      -7.575854     -3.927813      6.620732
  C      -7.954667     -2.528872      6.278321
  O      -8.011651     -1.685670      7.172840
  C      -8.148227     -2.161090      4.816220
  C      -7.778416     -0.735784      4.505611
  C      -8.674582      0.190186      3.964828
  C      -8.188096      1.468434      3.669615
  N      -6.927064      1.861210      3.854748
  C      -6.049756      0.971145      4.381439
  C      -6.466073     -0.333371      4.733836
  C      -6.805273     -4.117552      7.777383
  H     -10.133449      0.817829      6.113451
  H     -10.467268      0.185951      7.737250
  H     -11.247984      1.709068      7.197729
  H      -8.046192      0.227307      7.526548
  H      -5.947963     -0.349487      8.186264
  H      -3.714225      0.323363      9.036519
  H      -5.025170      6.795616      8.839842
  H      -6.600181      5.973369      8.759487
  H      -7.367319      5.385135      6.571482
  H      -6.874515      4.243095      4.376409
  H      -3.115305      5.397663      7.381565
  H      -7.312238      3.706231      8.592285
  H      -1.962743     -1.127124      9.327528
  H      -3.230489     -2.173218     10.022314
  H      -1.597327     -2.825881      9.701649
  H      -0.877088     -2.591778      7.447040
  H       0.334995     -3.308901      5.688374
  H       0.422246     -4.175465      3.352148
  H      -3.488178     -3.941931      0.947456
  H      -5.264173     -4.139605      1.096582
  H      -6.688543     -2.309648      0.910820
  H      -7.037822      0.163393      1.006449
  H      -2.584087     -1.612673      2.053971
  H      -3.977079     -3.265873      5.478421
  H      -3.589035     -7.094779     11.461932
  H      -3.281604     -5.444286     10.843826
  H      -4.705057     -5.755375     11.862829
  H      -5.358193     -4.550528      9.756885
  H      -6.270875     -7.472786      7.634064
  H      -7.692240     -7.179341      5.591649
  H      -9.201868     -2.370293      4.561997
  H      -7.553025     -2.846560      4.194517
  H      -9.711966     -0.073833      3.755027
  H      -8.862405      2.224637      3.254532
  H      -5.762550     -1.050332      5.152397
  H      -6.561537     -3.231999      8.366694
  N      -3.800044      3.716724      2.153407
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.728095097927
  N      -2.647696      4.138950      4.839530
  Mo     -3.582775      2.771854      3.490687
  N      -4.762310      1.392594      4.527132
  C      -3.857405      0.479613      5.218874
  C      -2.563903      1.155543      5.685469
  N      -1.750770      1.712366      4.565082
  C      -0.746629      2.707052      5.013675
  C      -1.459283      3.897334      5.630620
  C      -1.114274      0.627914      3.762558
  C      -1.588307      0.811160      2.332709
  N      -3.012996      1.036487      2.367806
  H      -0.781968      4.769745      5.628154
  H      -1.714675      3.698356      6.687893
  H      -0.194339      3.018205      4.115882
  H      -0.030644      2.255161      5.722660
  H      -1.318499     -0.046341      1.695720
  H      -1.087207      1.696147      1.893758
  H      -1.452034     -0.346175      4.146508
  H      -0.019593      0.678076      3.869698
  H      -4.339766      0.108673      6.138680
  H      -3.628357     -0.407011      4.597103
  H      -2.822013      1.970579      6.373806
  H      -1.956479      0.422998      6.242654
  C     -10.363301      1.171421      7.161191
  C      -9.196204      1.979918      7.685538
  O      -9.292630      3.174055      7.975543
  N      -8.034679      1.248243      7.802354
  C      -6.794784      1.669920      8.292135
  C      -5.771588      0.708185      8.418146
  C      -4.514302      1.076359      8.886881
  C      -4.267649      2.393526      9.241431
  F      -3.007126      2.723227      9.634532
  C      -5.257736      3.375391      9.136406
  C      -4.967727      4.803453      9.489411
  O      -4.294735      5.102238     10.462835
  C      -5.514434      5.875719      8.534172
  C      -5.265810      5.483770      7.100596
  C      -6.332389      5.216889      6.226373
  C      -6.079141      4.584083      5.013622
  N      -4.835857      4.262660      4.654915
  C      -3.777988      4.609525      5.433100
  C      -3.957750      5.225753      6.683526
  C      -6.518333      2.996854      8.655288
  C      -2.395569     -2.148442      9.523738
  C      -2.868845     -2.489965      8.122709
  O      -4.055860     -2.529869      7.807209
  N      -1.832278     -2.735236      7.247810
  C      -1.864041     -3.210894      5.923488
  C      -0.623537     -3.499676      5.325805
  C      -0.561292     -3.987482      4.028305
  C      -1.740341     -4.175016      3.317787
  F      -1.636063     -4.686816      2.062432
  C      -2.993671     -3.896403      3.870638
  C      -4.300819     -4.086066      3.146076
  O      -5.289459     -4.458032      3.762312
  C      -4.382283     -3.697523      1.675189
  C      -4.603781     -2.198920      1.571496
  C      -5.887417     -1.712406      1.277185
  C      -6.083153     -0.332676      1.310608
  N      -5.142295      0.556341      1.630153
  C      -3.898126      0.100904      1.930989
  C      -3.596254     -1.288986      1.870000
  C      -3.039944     -3.416700      5.191333
  C      -3.790408     -6.237068     10.723461
  C      -4.685579     -6.569682      9.543738
  O      -4.772575     -7.699157      9.067204
  N      -5.377887     -5.479674      9.062248
  C      -6.260605     -5.392745      7.974475
  C      -6.622068     -6.491850      7.171530
  C      -7.469064     -6.301152      6.083043
  C      -7.935113     -5.030421      5.778166
  F      -8.757351     -4.890850      4.707277
  C      -7.605722     -3.916534      6.562357
  C      -7.995195     -2.510073      6.268407
  O      -8.033828     -1.690186      7.186055
  C      -8.227576     -2.108052      4.821342
  C      -7.825118     -0.689199      4.521408
  C      -8.706891      0.251936      3.984233
  C      -8.196749      1.515851      3.673344
  N      -6.928421      1.884676      3.850737
  C      -6.066523      0.985124      4.385215
  C      -6.502459     -0.312347      4.740811
  C      -6.779384     -4.132714      7.673407
  H     -10.184627      0.891741      6.112644
  H     -10.491254      0.243124      7.735104
  H     -11.272020      1.777422      7.226503
  H      -8.082669      0.266437      7.497829
  H      -5.962252     -0.330732      8.143467
  H      -3.715889      0.338699      8.977628
  H      -5.018683      6.818700      8.802896
  H      -6.593941      5.997003      8.715491
  H      -7.359730      5.420278      6.526817
  H      -6.871271      4.256735      4.342124
  H      -3.108394      5.420415      7.338759
  H      -7.310499      3.732858      8.558919
  H      -1.915574     -1.158551      9.538338
  H      -3.258469     -2.130769     10.197493
  H      -1.663374     -2.881386      9.891073
  H      -0.900862     -2.657605      7.647255
  H       0.300291     -3.355009      5.889628
  H       0.390084     -4.242029      3.561838
  H      -3.477488     -4.004875      1.137492
  H      -5.252540     -4.215771      1.253606
  H      -6.709350     -2.389591      1.045205
  H      -7.068799      0.085407      1.078902
  H      -2.598652     -1.644040      2.129347
  H      -4.011085     -3.225321      5.644423
  H      -3.277399     -7.147721     11.046121
  H      -3.043593     -5.479194     10.443963
  H      -4.379942     -5.836392     11.560809
  H      -5.201096     -4.596455      9.533638
  H      -6.227239     -7.476971      7.402888
  H      -7.763307     -7.139471      5.451894
  H      -9.295721     -2.278361      4.601124
  H      -7.675718     -2.799022      4.167829
  H      -9.749813      0.006518      3.781654
  H      -8.856662      2.279680      3.249102
  H      -5.807913     -1.042905      5.150557
  H      -6.503027     -3.263054      8.269874
  N      -3.803571      3.688748      2.130201
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.728724796367
  N      -2.630527      4.085468      4.849520
  Mo     -3.572756      2.730581      3.496537
  N      -4.770529      1.365326      4.526240
  C      -3.878256      0.440799      5.220379
  C      -2.580460      1.106355      5.692137
  N      -1.753745      1.655054      4.575951
  C      -0.741879      2.640462      5.027288
  C      -1.445730      3.836429      5.642822
  C      -1.123527      0.566660      3.772690
  C      -1.600219      0.750850      2.342844
  N      -3.023737      0.985560      2.381422
  H      -0.761804      4.703627      5.641530
  H      -1.704429      3.638382      6.699613
  H      -0.185202      2.947041      4.130439
  H      -0.030930      2.181463      5.736668
  H      -1.336531     -0.108333      1.706126
  H      -1.093020      1.631969      1.902537
  H      -1.463251     -0.404185      4.160967
  H      -0.028592      0.612756      3.878112
  H      -4.369406      0.074713      6.136100
  H      -3.650520     -0.445483      4.597917
  H      -2.835854      1.925758      6.376086
  H      -1.985653      0.368482      6.255913
  C     -10.387030      1.222114      7.144236
  C      -9.204820      2.009822      7.668204
  O      -9.283759      3.204758      7.960950
  N      -8.054540      1.259999      7.780073
  C      -6.807579      1.662531      8.270112
  C      -5.795587      0.688687      8.398236
  C      -4.534182      1.040783      8.869744
  C      -4.274024      2.357464      9.227037
  F      -3.011732      2.674963      9.623333
  C      -5.254011      3.350497      9.119253
  C      -4.957375      4.776317      9.478317
  O      -4.281186      5.066155     10.452821
  C      -5.494486      5.859115      8.527918
  C      -5.241875      5.470066      7.094046
  C      -6.308320      5.214057      6.216173
  C      -6.056919      4.575422      5.006338
  N      -4.815851      4.235165      4.656838
  C      -3.757405      4.575678      5.435160
  C      -3.935031      5.200650      6.681876
  C      -6.516607      2.986566      8.633902
  C      -2.515508     -2.144303      9.665084
  C      -2.957189     -2.470677      8.249983
  O      -4.136890     -2.485630      7.905052
  N      -1.907527     -2.721999      7.395021
  C      -1.920432     -3.189338      6.067257
  C      -0.670601     -3.466909      5.484704
  C      -0.587525     -3.961277      4.190812
  C      -1.756754     -4.163170      3.467755
  F      -1.633275     -4.681941      2.217113
  C      -3.018723     -3.890272      4.004371
  C      -4.318049     -4.104450      3.271393
  O      -5.307732     -4.469833      3.889499
  C      -4.391962     -3.752557      1.791410
  C      -4.626187     -2.260562      1.651229
  C      -5.913533     -1.779873      1.363859
  C      -6.107007     -0.398309      1.370703
  N      -5.161337      0.497260      1.660877
  C      -3.914729      0.046518      1.959591
  C      -3.616049     -1.344950      1.919765
  C      -3.086490     -3.405703      5.321992
  C      -3.459032     -6.100281     10.347594
  C      -4.448614     -6.462751      9.254814
  O      -4.546451     -7.596517      8.790432
  N      -5.211149     -5.394527      8.837657
  C      -6.181283     -5.329446      7.825498
  C      -6.575562     -6.431650      7.043733
  C      -7.502206     -6.253671      6.019003
  C      -8.009237     -4.990212      5.753196
  F      -8.901391     -4.855833      4.738636
  C      -7.649442     -3.874935      6.521903
  C      -8.067354     -2.472335      6.252416
  O      -8.104478     -1.661775      7.180133
  C      -8.321572     -2.055546      4.813260
  C      -7.874961     -0.649749      4.515494
  C      -8.731178      0.306948      3.965425
  C      -8.190924      1.555040      3.646129
  N      -6.917150      1.895701      3.832991
  C      -6.080395      0.982635      4.382560
  C      -6.543834     -0.303929      4.739203
  C      -6.750719     -4.080300      7.575591
  H     -10.221863      0.954754      6.090530
  H     -10.520899      0.287786      7.707004
  H     -11.287443      1.838763      7.224847
  H      -8.122689      0.279416      7.476861
  H      -5.995591     -0.348084      8.121277
  H      -3.738523      0.298132      8.963768
  H      -4.992623      6.796026      8.806493
  H      -6.574369      5.987261      8.702278
  H      -7.334855      5.429693      6.511252
  H      -6.849248      4.257056      4.331386
  H      -3.086281      5.388149      7.340323
  H      -7.299538      3.731967      8.534145
  H      -2.029185     -1.157852      9.699969
  H      -3.396033     -2.123514     10.315954
  H      -1.797147     -2.884386     10.045814
  H      -0.982522     -2.661485      7.812649
  H       0.244716     -3.311086      6.059725
  H       0.372177     -4.208623      3.737518
  H      -3.475974     -4.062596      1.275301
  H      -5.246332     -4.297253      1.368887
  H      -6.737700     -2.461880      1.154285
  H      -7.095713      0.016670      1.145074
  H      -2.618119     -1.697287      2.182853
  H      -4.065134     -3.212688      5.758703
  H      -2.891339     -6.994429     10.621567
  H      -2.764088     -5.320833     10.000774
  H      -3.980119     -5.714894     11.236156
  H      -5.013514     -4.504006      9.286760
  H      -6.142676     -7.408959      7.238254
  H      -7.822617     -7.094979      5.404690
  H      -9.399581     -2.184623      4.615703
  H      -7.807857     -2.760808      4.144306
  H      -9.777695      0.083248      3.758073
  H      -8.828737      2.327592      3.203660
  H      -5.864291     -1.049850      5.147573
  H      -6.446040     -3.209242      8.154581
  N      -3.788925      3.644439      2.134272
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.729369545938
  N      -2.628161      4.045929      4.843027
  Mo     -3.573893      2.696553      3.489755
  N      -4.780613      1.339511      4.520344
  C      -3.892631      0.408207      5.212464
  C      -2.592068      1.070942      5.682738
  N      -1.758566      1.617463      4.567889
  C      -0.743543      2.599306      5.020065
  C      -1.443413      3.797513      5.635189
  C      -1.128452      0.529977      3.761625
  C      -1.614105      0.712538      2.333592
  N      -3.038278      0.944785      2.380211
  H      -0.757983      4.663491      5.632310
  H      -1.701021      3.599766      6.692554
  H      -0.186160      2.903877      4.122783
  H      -0.033638      2.136808      5.728133
  H      -1.351690     -0.145701      1.695484
  H      -1.109796      1.594431      1.891073
  H      -1.460584     -0.440114      4.154785
  H      -0.033390      0.580946      3.861953
  H      -4.384688      0.043551      6.127121
  H      -3.664978     -0.477264      4.588802
  H      -2.846573      1.893280      6.363289
  H      -2.002937      0.331566      6.250846
  C     -10.411834      1.265167      7.152286
  C      -9.218295      2.042736      7.667716
  O      -9.286412      3.239395      7.957057
  N      -8.074670      1.282679      7.775800
  C      -6.819994      1.673763      8.257012
  C      -5.817681      0.690538      8.383433
  C      -4.550341      1.029485      8.848792
  C      -4.276577      2.345978      9.204368
  F      -3.010772      2.652961      9.596328
  C      -5.247634      3.348843      9.096430
  C      -4.944787      4.774098      9.453838
  O      -4.260173      5.062182     10.423684
  C      -5.482468      5.860264      8.506536
  C      -5.231622      5.464416      7.074151
  C      -6.300044      5.209611      6.197985
  C      -6.051263      4.563251      4.991695
  N      -4.811703      4.210215      4.647103
  C      -3.751531      4.552089      5.421349
  C      -3.926527      5.187186      6.663517
  C      -6.514725      2.996650      8.614057
  C      -2.475864     -2.016683      9.793998
  C      -2.910384     -2.364542      8.381835
  O      -4.089575     -2.381645      8.032359
  N      -1.863067     -2.629042      7.531439
  C      -1.877738     -3.103858      6.206335
  C      -0.626234     -3.363081      5.619508
  C      -0.539577     -3.876999      4.333646
  C      -1.709013     -4.111941      3.620633
  F      -1.581498     -4.651299      2.379323
  C      -2.973137     -3.849767      4.159221
  C      -4.274737     -4.102646      3.441374
  O      -5.255079     -4.456602      4.080779
  C      -4.364748     -3.812090      1.949232
  C      -4.628925     -2.332446      1.758741
  C      -5.925808     -1.870684      1.484955
  C      -6.127588     -0.489864      1.449208
  N      -5.182809      0.422012      1.692604
  C      -3.928499     -0.010218      1.986934
  C      -3.621107     -1.400750      1.977813
  C      -3.044532     -3.349469      5.470789
  C      -3.297829     -6.169218      9.970231
  C      -4.383492     -6.516163      8.966775
  O      -4.544010     -7.650999      8.522180
  N      -5.158239     -5.435679      8.611074
  C      -6.201407     -5.352358      7.675802
  C      -6.670869     -6.443003      6.921125
  C      -7.664210     -6.242543      5.964576
  C      -8.159747     -4.967469      5.736937
  F      -9.114718     -4.806819      4.784487
  C      -7.726937     -3.863803      6.484624
  C      -8.124311     -2.449999      6.243221
  O      -8.121411     -1.648260      7.180262
  C      -8.405614     -2.010639      4.815863
  C      -7.917919     -0.618602      4.518303
  C      -8.752954      0.349522      3.955473
  C      -8.188460      1.583046      3.624916
  N      -6.910588      1.900486      3.817083
  C      -6.094079      0.977265      4.379421
  C      -6.579791     -0.298639      4.741777
  C      -6.765695     -4.091634      7.475224
  H     -10.260616      1.004627      6.094934
  H     -10.545157      0.327456      7.709906
  H     -11.307188      1.887391      7.246616
  H      -8.157481      0.301963      7.479779
  H      -6.027522     -0.344718      8.107548
  H      -3.757351      0.282936      8.939240
  H      -4.975695      6.794273      8.785854
  H      -6.562029      5.992735      8.679486
  H      -7.325621      5.434097      6.490355
  H      -6.844391      4.248078      4.316692
  H      -3.077049      5.373560      7.321750
  H      -7.290238      3.749821      8.513724
  H      -1.991156     -1.028752      9.816484
  H      -3.360911     -1.985108     10.438348
  H      -1.757614     -2.748616     10.190895
  H      -0.937008     -2.568963      7.947498
  H       0.288754     -3.179818      6.187400
  H       0.422927     -4.112069      3.879488
  H      -3.440854     -4.117305      1.445582
  H      -5.200798     -4.399581      1.546528
  H      -6.748261     -2.565205      1.311889
  H      -7.123873     -0.088323      1.231190
  H      -2.617457     -1.740148      2.237685
  H      -4.024945     -3.159081      5.905756
  H      -2.727280     -7.073930     10.200701
  H      -2.618696     -5.405846      9.561388
  H      -3.733103     -5.768884     10.897752
  H      -4.903372     -4.545324      9.031541
  H      -6.243854     -7.429462      7.080925
  H      -8.043631     -7.075054      5.372088
  H      -9.492263     -2.096861      4.646346
  H      -7.934866     -2.727146      4.127007
  H      -9.802519      0.143501      3.746632
  H      -8.808385      2.360814      3.165724
  H      -5.910703     -1.055883      5.147777
  H      -6.402930     -3.230713      8.035098
  N      -3.790123      3.604819      2.123950
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.730149589132
  N      -2.626119      3.981373      4.873215
  Mo     -3.573641      2.656175      3.499768
  N      -4.801463      1.301307      4.514360
  C      -3.925823      0.352323      5.199672
  C      -2.619640      0.998897      5.679571
  N      -1.773304      1.553822      4.576312
  C      -0.753930      2.522339      5.047343
  C      -1.447752      3.720197      5.669198
  C      -1.140921      0.475585      3.758281
  C      -1.621323      0.680536      2.330501
  N      -3.046042      0.911628      2.374301
  H      -0.756352      4.581408      5.677414
  H      -1.712339      3.514899      6.723698
  H      -0.188159      2.831561      4.156852
  H      -0.052441      2.045575      5.754260
  H      -1.355901     -0.167544      1.680078
  H      -1.115090      1.569251      1.904288
  H      -1.472710     -0.498388      4.138267
  H      -0.046420      0.525519      3.863742
  H      -4.422875     -0.017235      6.109327
  H      -3.705103     -0.529749      4.568552
  H      -2.870359      1.816610      6.366920
  H      -2.040878      0.247692      6.243547
  C     -10.456963      1.323680      7.141200
  C      -9.254342      2.083883      7.662929
  O      -9.310749      3.278679      7.963173
  N      -8.118490      1.311440      7.760195
  C      -6.857254      1.681524      8.240025
  C      -5.868966      0.684117      8.346598
  C      -4.593941      0.998509      8.806588
  C      -4.299493      2.305963      9.180158
  F      -3.027041      2.590542      9.566838
  C      -5.256692      3.323702      9.090646
  C      -4.939046      4.742967      9.458133
  O      -4.247649      5.020077     10.426746
  C      -5.472218      5.837064      8.517294
  C      -5.222555      5.437435      7.085371
  C      -6.289917      5.195614      6.203993
  C      -6.042120      4.548230      4.997498
  N      -4.805177      4.176858      4.659568
  C      -3.744901      4.505779      5.440243
  C      -3.919454      5.143040      6.681327
  C      -6.531550      2.995756      8.609804
  C      -2.400249     -2.038541      9.882134
  C      -2.833074     -2.374449      8.466935
  O      -4.014914     -2.419894      8.124601
  N      -1.791121     -2.608330      7.605013
  C      -1.809934     -3.056789      6.270654
  C      -0.557823     -3.263402      5.664749
  C      -0.468974     -3.759350      4.372232
  C      -1.638667     -4.026514      3.670745
  F      -1.505521     -4.550713      2.423885
  C      -2.904821     -3.808262      4.225749
  C      -4.209586     -4.098450      3.526320
  O      -5.176759     -4.450359      4.186623
  C      -4.322632     -3.858005      2.026928
  C      -4.614800     -2.388914      1.807098
  C      -5.917990     -1.942726      1.538773
  C      -6.128826     -0.563987      1.474995
  N      -5.189302      0.360389      1.694729
  C      -3.931134     -0.055993      1.994466
  C      -3.612343     -1.444123      1.998965
  C      -2.977658     -3.328289      5.545161
  C      -3.170807     -6.059903      9.722959
  C      -4.328698     -6.429950      8.812094
  O      -4.520219     -7.575740      8.408757
  N      -5.127403     -5.358026      8.487767
  C      -6.223549     -5.292976      7.613713
  C      -6.729536     -6.393323      6.898938
  C      -7.769433     -6.205048      5.989452
  C      -8.273824     -4.932427      5.768872
  F      -9.270106     -4.778060      4.857158
  C      -7.809173     -3.821188      6.484723
  C      -8.211758     -2.409369      6.243938
  O      -8.203713     -1.605638      7.178915
  C      -8.497193     -1.971162      4.816586
  C      -7.972736     -0.594135      4.508544
  C      -8.783793      0.382977      3.925219
  C      -8.193985      1.602823      3.587025
  N      -6.912749      1.898551      3.789312
  C      -6.118476      0.964620      4.366571
  C      -6.630596     -0.298026      4.737108
  C      -6.802462     -4.035614      7.431062
  H     -10.315603      1.085997      6.076941
  H     -10.591788      0.374368      7.678873
  H     -11.347520      1.949469      7.255797
  H      -8.214584      0.334387      7.457662
  H      -6.093185     -0.344244      8.057256
  H      -3.809895      0.242034      8.874861
  H      -4.957589      6.766247      8.797951
  H      -6.550682      5.977090      8.690276
  H      -7.314162      5.433979      6.490386
  H      -6.834994      4.247557      4.315842
  H      -3.070949      5.318522      7.344084
  H      -7.296496      3.761285      8.521329
  H      -1.942946     -1.037773      9.918169
  H      -3.283225     -2.039632     10.529861
  H      -1.659717     -2.755856     10.264589
  H      -0.861736     -2.540016      8.012820
  H       0.357245     -3.054078      6.223822
  H       0.495773     -3.954789      3.904061
  H      -3.395824     -4.152898      1.523194
  H      -5.144730     -4.479685      1.647588
  H      -6.736164     -2.646600      1.383136
  H      -7.129438     -0.173920      1.254103
  H      -2.603768     -1.772739      2.254660
  H      -3.959813     -3.172342      5.991613
  H      -2.585184     -6.959965      9.933482
  H      -2.523214     -5.309134      9.244933
  H      -3.535090     -5.634579     10.669920
  H      -4.840544     -4.455005      8.859790
  H      -6.293465     -7.377532      7.048987
  H      -8.176903     -7.045428      5.427242
  H      -9.587617     -2.023182      4.658821
  H      -8.054158     -2.704080      4.125829
  H      -9.835289      0.194310      3.710711
  H      -8.795114      2.386073      3.111932
  H      -5.974663     -1.063947      5.148622
  H      -6.415017     -3.169534      7.966177
  N      -3.770183      3.576347      2.138225
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.731105841432
  N      -2.620868      3.914313      4.908744
  Mo     -3.572771      2.610471      3.520300
  N      -4.822860      1.261016      4.513466
  C      -3.961837      0.300657      5.201298
  C      -2.649325      0.929060      5.688638
  N      -1.788547      1.484335      4.596374
  C      -0.763257      2.437537      5.084751
  C      -1.449458      3.638573      5.709645
  C      -1.158538      0.409415      3.771737
  C      -1.627941      0.637216      2.343574
  N      -3.052350      0.871877      2.377344
  H      -0.750566      4.493523      5.727819
  H      -1.722638      3.428475      6.761362
  H      -0.187511      2.747876      4.200940
  H      -0.072334      1.946116      5.791971
  H      -1.358781     -0.201284      1.681989
  H      -1.115685      1.531308      1.936153
  H      -1.497371     -0.566511      4.140304
  H      -0.064487      0.452444      3.884211
  H      -4.464442     -0.066225      6.109387
  H      -3.750272     -0.583287      4.569737
  H      -2.894436      1.744952      6.380092
  H      -2.082811      0.166515      6.250972
  C     -10.466673      1.379463      7.086972
  C      -9.265230      2.121753      7.637970
  O      -9.311230      3.316757      7.941153
  N      -8.140973      1.336197      7.751137
  C      -6.881114      1.688421      8.246499
  C      -5.910594      0.676224      8.353553
  C      -4.633805      0.967105      8.822618
  C      -4.321438      2.267072      9.205801
  F      -3.047056      2.528335      9.601271
  C      -5.260528      3.300702      9.115295
  C      -4.925643      4.714947      9.482319
  O      -4.230501      4.987398     10.450272
  C      -5.451956      5.812255      8.541340
  C      -5.207687      5.404457      7.110404
  C      -6.275269      5.175967      6.225144
  C      -6.030234      4.527248      5.018109
  N      -4.796517      4.139081      4.683711
  C      -3.734901      4.453828      5.469932
  C      -3.907732      5.091062      6.711389
  C      -6.538639      2.995643      8.624263
  C      -2.345642     -1.945057      9.897082
  C      -2.779061     -2.341037      8.498855
  O      -3.963312     -2.480576      8.183054
  N      -1.744092     -2.525584      7.619250
  C      -1.761385     -2.973440      6.283403
  C      -0.507679     -3.110143      5.660795
  C      -0.407954     -3.600169      4.366938
  C      -1.570198     -3.929347      3.678912
  F      -1.418933     -4.444279      2.430632
  C      -2.840881     -3.772825      4.246500
  C      -4.142982     -4.111595      3.559931
  O      -5.099790     -4.461289      4.237001
  C      -4.278380     -3.905887      2.056341
  C      -4.594195     -2.444066      1.824634
  C      -5.900417     -2.011163      1.552842
  C      -6.119758     -0.634591      1.471120
  N      -5.188532      0.299177      1.686509
  C      -3.930199     -0.104229      2.001748
  C      -3.599245     -1.488788      2.010291
  C      -2.922144     -3.302427      5.570127
  C      -3.088800     -6.020185      9.528436
  C      -4.316739     -6.393054      8.714988
  O      -4.561230     -7.548730      8.370718
  N      -5.111801     -5.314639      8.405398
  C      -6.249846     -5.254887      7.586092
  C      -6.799649     -6.361800      6.916019
  C      -7.873459     -6.176926      6.044818
  C      -8.372095     -4.902416      5.822872
  F      -9.401124     -4.747476      4.946525
  C      -7.871399     -3.786433      6.504844
  C      -8.274021     -2.375226      6.262693
  O      -8.262617     -1.568757      7.194358
  C      -8.577378     -1.944572      4.835979
  C      -8.022729     -0.583501      4.505071
  C      -8.811277      0.394999      3.891929
  C      -8.199073      1.601204      3.539844
  N      -6.916096      1.882487      3.754585
  C      -6.142076      0.943912      4.352871
  C      -6.678556     -0.304407      4.739955
  C      -6.825254     -3.993774      7.409145
  H     -10.311088      1.160406      6.020328
  H     -10.617216      0.420986      7.604417
  H     -11.353683      2.010774      7.199958
  H      -8.242675      0.360650      7.446711
  H      -6.150549     -0.346126      8.055624
  H      -3.863027      0.199796      8.884338
  H      -4.925186      6.735499      8.818824
  H      -6.528310      5.965686      8.716198
  H      -7.297806      5.428003      6.506455
  H      -6.823943      4.240807      4.331125
  H      -3.059415      5.256532      7.377365
  H      -7.291461      3.773335      8.535308
  H      -1.961007     -0.913230      9.903156
  H      -3.214707     -1.993422     10.561129
  H      -1.548636     -2.598857     10.279894
  H      -0.811641     -2.402814      8.007460
  H       0.401406     -2.848566      6.208073
  H       0.560479     -3.740502      3.886441
  H      -3.351557     -4.186120      1.545099
  H      -5.090997     -4.550694      1.696918
  H      -6.712299     -2.722927      1.398739
  H      -7.120531     -0.254422      1.234846
  H      -2.586995     -1.809563      2.261732
  H      -3.906188     -3.191032      6.023689
  H      -2.515439     -6.928474      9.738284
  H      -2.454461     -5.311509      8.974142
  H      -3.374372     -5.543843     10.478387
  H      -4.778675     -4.402067      8.714404
  H      -6.368849     -7.348598      7.065460
  H      -8.313359     -7.022737      5.515698
  H      -9.671211     -1.967442      4.697754
  H      -8.163540     -2.694850      4.144214
  H      -9.864010      0.218346      3.670313
  H      -8.783411      2.385226      3.045076
  H      -6.035080     -1.073665      5.167281
  H      -6.410913     -3.124753      7.920382
  N      -3.754512      3.540411      2.162522
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.730887657876
  N      -2.616556      3.871570      4.917447
  Mo     -3.564313      2.564934      3.531456
  N      -4.840657      1.236375      4.505558
  C      -4.000758      0.281009      5.224034
  C      -2.684294      0.897000      5.717521
  N      -1.803012      1.431176      4.634185
  C      -0.775235      2.376229      5.132784
  C      -1.458884      3.590673      5.737545
  C      -1.174834      0.344129      3.824818
  C      -1.621974      0.570085      2.390322
  N      -3.044815      0.814033      2.399212
  H      -0.752523      4.439222      5.759711
  H      -1.750343      3.391595      6.786742
  H      -0.182540      2.673848      4.255749
  H      -0.101216      1.880562      5.853139
  H      -1.346845     -0.271119      1.734026
  H      -1.098753      1.461006      1.990147
  H      -1.528263     -0.626908      4.195561
  H      -0.081634      0.377561      3.949793
  H      -4.515304     -0.059959      6.137570
  H      -3.797494     -0.620886      4.615477
  H      -2.927183      1.722612      6.398274
  H      -2.133180      0.132797      6.294124
  C     -10.579338      1.496401      7.148424
  C      -9.370989      2.225953      7.701907
  O      -9.382845      3.434968      7.949347
  N      -8.274008      1.415719      7.875778
  C      -7.009969      1.755961      8.368130
  C      -6.073646      0.719578      8.522060
  C      -4.788891      0.990058      8.979583
  C      -4.436193      2.293948      9.303978
  F      -3.153880      2.527901      9.689773
  C      -5.340220      3.352781      9.170298
  C      -4.958817      4.768072      9.479159
  O      -4.258185      5.058368     10.438300
  C      -5.460698      5.846783      8.503099
  C      -5.213622      5.406622      7.082188
  C      -6.274670      5.179101      6.188590
  C      -6.023447      4.513656      4.991849
  N      -4.790163      4.112201      4.671615
  C      -3.732813      4.423302      5.466757
  C      -3.913410      5.072017      6.701097
  C      -6.629527      3.066986      8.691512
  C      -2.168828     -1.976267      9.906015
  C      -2.630642     -2.425411      8.535507
  O      -3.824326     -2.584272      8.252575
  N      -1.617145     -2.619541      7.633798
  C      -1.663195     -3.071248      6.298122
  C      -0.421138     -3.211552      5.652678
  C      -0.348523     -3.690160      4.352801
  C      -1.524782     -4.006800      3.682004
  F      -1.390101     -4.513969      2.429028
  C      -2.786326     -3.844710      4.270500
  C      -4.109985     -4.156219      3.604593
  O      -5.064461     -4.470788      4.302946
  C      -4.274856     -3.964638      2.099296
  C      -4.583478     -2.500528      1.864995
  C      -5.886926     -2.068356      1.585176
  C      -6.101877     -0.693539      1.482482
  N      -5.171532      0.238748      1.695671
  C      -3.917975     -0.163710      2.028563
  C      -3.586283     -1.546181      2.047755
  C      -2.836684     -3.388521      5.602372
  C      -2.955550     -5.886157      9.296606
  C      -4.226374     -6.278323      8.561576
  O      -4.490734     -7.444726      8.269247
  N      -5.036048     -5.208198      8.263393
  C      -6.203702     -5.173929      7.485260
  C      -6.756301     -6.294156      6.839981
  C      -7.856677     -6.132643      5.996467
  C      -8.384568     -4.868546      5.783001
  F      -9.441598     -4.733361      4.935317
  C      -7.888546     -3.742226      6.448845
  C      -8.332595     -2.341548      6.218588
  O      -8.337317     -1.539491      7.152615
  C      -8.651842     -1.911870      4.794852
  C      -8.073997     -0.560518      4.458178
  C      -8.834692      0.423910      3.818288
  C      -8.195400      1.617774      3.465701
  N      -6.911044      1.881721      3.701723
  C      -6.162673      0.935316      4.321613
  C      -6.730286     -0.299637      4.716288
  C      -6.808202     -3.923115      7.319592
  H     -10.402603      1.238628      6.093118
  H     -10.768964      0.558792      7.690984
  H     -11.451407      2.154357      7.218731
  H      -8.393282      0.428733      7.618383
  H      -6.351720     -0.305250      8.268924
  H      -4.046595      0.202079      9.072172
  H      -4.918017      6.766233      8.761767
  H      -6.534594      6.026886      8.669117
  H      -7.297869      5.445044      6.454342
  H      -6.813413      4.228630      4.299090
  H      -3.070137      5.239170      7.373159
  H      -7.360401      3.861723      8.573807
  H      -1.795061     -0.940923      9.866424
  H      -3.019998     -2.009924     10.592934
  H      -1.355958     -2.609168     10.290424
  H      -0.675698     -2.485660      7.996271
  H       0.498827     -2.955395      6.184453
  H       0.610308     -3.830091      3.853210
  H      -3.364924     -4.253925      1.564224
  H      -5.105860     -4.598862      1.767146
  H      -6.699064     -2.780277      1.432804
  H      -7.096308     -0.314744      1.223662
  H      -2.573816     -1.868428      2.293086
  H      -3.809344     -3.279476      6.073180
  H      -2.380497     -6.791988      9.513042
  H      -2.343616     -5.208504      8.681547
  H      -3.187572     -5.368874     10.239956
  H      -4.685286     -4.282515      8.518951
  H      -6.306020     -7.273128      6.983300
  H      -8.297543     -6.989794      5.486312
  H      -9.746984     -1.917110      4.668186
  H      -8.253051     -2.667701      4.099188
  H      -9.887555      0.261359      3.579272
  H      -8.758365      2.407360      2.955422
  H      -6.107495     -1.076636      5.164955
  H      -6.398615     -3.045294      7.821827
  N      -3.730022      3.485164      2.164790
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.718072566613
  N      -2.680417      3.934414      4.948985
  Mo     -3.625332      2.614529      3.573737
  N      -4.891529      1.289295      4.548356
  C      -4.049365      0.344930      5.274128
  C      -2.728269      0.960027      5.758633
  N      -1.856356      1.491899      4.673150
  C      -0.832922      2.442200      5.173169
  C      -1.523677      3.657081      5.774072
  C      -1.229752      0.404854      3.864842
  C      -1.676176      0.624969      2.431655
  N      -3.099069      0.861578      2.438881
  H      -0.820953      4.508464      5.797488
  H      -1.818929      3.460507      6.822468
  H      -0.238386      2.740191      4.297817
  H      -0.160444      1.949209      5.896732
  H      -1.397293     -0.216622      1.776310
  H      -1.160118      1.518458      2.029877
  H      -1.584780     -0.568007      4.235444
  H      -0.135828      0.438789      3.986766
  H      -4.555647      0.017090      6.201499
  H      -3.858891     -0.569144      4.678922
  H      -2.967167      1.786109      6.440930
  H      -2.168832      0.198989      6.331831
  C     -10.254186      1.243353      6.508902
  C      -9.174575      2.010612      7.244693
  O      -9.282524      3.204041      7.537915
  N      -8.059971      1.256716      7.520887
  C      -6.875792      1.648169      8.153587
  C      -5.900319      0.655207      8.344180
  C      -4.673542      0.974338      8.911330
  C      -4.416863      2.277857      9.302251
  F      -3.177701      2.556686      9.788673
  C      -5.362791      3.294563      9.147058
  C      -5.054810      4.711689      9.523059
  O      -4.389787      4.992156     10.508800
  C      -5.557018      5.806034      8.564367
  C      -5.296552      5.416091      7.132680
  C      -6.351980      5.193665      6.232400
  C      -6.093699      4.540719      5.032079
  N      -4.858621      4.153903      4.710608
  C      -3.803101      4.467821      5.509259
  C      -3.989912      5.103142      6.749185
  C      -6.599667      2.960908      8.564766
  C      -1.904873     -1.995415      9.884820
  C      -2.427781     -2.467393      8.547923
  O      -3.638380     -2.573721      8.299653
  N      -1.445420     -2.728940      7.626748
  C      -1.544928     -3.199159      6.299303
  C      -0.329208     -3.415563      5.624297
  C      -0.322486     -3.885051      4.319187
  C      -1.532403     -4.126454      3.676810
  F      -1.453048     -4.634589      2.419838
  C      -2.768196     -3.900830      4.298274
  C      -4.130789     -4.131284      3.671418
  O      -5.077741     -4.396087      4.400562
  C      -4.344748     -3.925355      2.170391
  C      -4.630650     -2.450011      1.950423
  C      -5.939985     -2.019630      1.702577
  C      -6.161212     -0.648484      1.600201
  N      -5.228873      0.281583      1.787632
  C      -3.967170     -0.118803      2.088296
  C      -3.627481     -1.496813      2.105578
  C      -2.748066     -3.449991      5.634030
  C      -2.979655     -5.964889      9.260738
  C      -4.298011     -6.294193      8.581915
  O      -4.644628     -7.450039      8.335921
  N      -5.052178     -5.184398      8.283914
  C      -6.241282     -5.108592      7.542849
  C      -6.858268     -6.215841      6.932607
  C      -7.981966     -6.026476      6.127355
  C      -8.479320     -4.748961      5.921352
  F      -9.570122     -4.590805      5.120626
  C      -7.922886     -3.632967      6.552867
  C      -8.358317     -2.226011      6.337308
  O      -8.301619     -1.418077      7.261385
  C      -8.746662     -1.803065      4.928684
  C      -8.163943     -0.461545      4.558921
  C      -8.919163      0.537745      3.935339
  C      -8.263091      1.719999      3.569721
  N      -6.966852      1.960220      3.774885
  C      -6.221997      0.996700      4.374485
  C      -6.810439     -0.226609      4.786682
  C      -6.807695     -3.837452      7.378244
  H      -9.925170      1.051681      5.475098
  H     -10.453926      0.268961      6.977239
  H     -11.167788      1.845814      6.493504
  H      -8.076895      0.276713      7.213228
  H      -6.109009     -0.368907      8.029976
  H      -3.908054      0.216263      9.028629
  H      -5.032799      6.727573      8.851746
  H      -6.634521      5.966073      8.728688
  H      -7.379083      5.438356      6.501660
  H      -6.881743      4.248153      4.338592
  H      -3.150170      5.268087      7.425255
  H      -7.363189      3.719276      8.420829
  H      -1.478806     -0.983653      9.797160
  H      -2.732141     -1.964484     10.599312
  H      -1.115501     -2.659531     10.264332
  H      -0.490868     -2.622015      7.961887
  H       0.617942     -3.215434      6.130783
  H       0.611580     -4.078217      3.792010
  H      -3.474982     -4.239939      1.584892
  H      -5.220951     -4.515724      1.882642
  H      -6.756236     -2.731858      1.579909
  H      -7.161581     -0.273340      1.365181
  H      -2.607965     -1.816784      2.312694
  H      -3.695583     -3.307825      6.136433
  H      -2.461260     -6.900394      9.492555
  H      -2.344704     -5.356000      8.599574
  H      -3.143688     -5.398784     10.189905
  H      -4.636585     -4.270488      8.497794
  H      -6.440998     -7.208666      7.076074
  H      -8.472049     -6.874370      5.647896
  H      -9.846681     -1.795543      4.857178
  H      -8.391350     -2.564743      4.216894
  H      -9.980554      0.395311      3.717325
  H      -8.822734      2.524215      3.080665
  H      -6.201839     -1.013312      5.239510
  H      -6.355316     -2.968001      7.861239
  N      -3.801400      3.532323      2.206385
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.730909024761
  N      -2.646399      3.914274      4.880478
  Mo     -3.592984      2.596032      3.503357
  N      -4.851143      1.255060      4.475073
  C      -4.004006      0.307493      5.187594
  C      -2.687364      0.927626      5.680526
  N      -1.819027      1.474585      4.596410
  C      -0.796744      2.426881      5.096814
  C      -1.486730      3.638946      5.701094
  C      -1.188743      0.393981      3.783667
  C      -1.635989      0.623238      2.352454
  N      -3.061059      0.848784      2.360884
  H      -0.784967      4.491240      5.723039
  H      -1.777773      3.441238      6.750288
  H      -0.205205      2.727968      4.220606
  H      -0.120999      1.934535      5.817796
  H      -1.352413     -0.212166      1.691527
  H      -1.125482      1.522099      1.956254
  H      -1.540926     -0.582577      4.147613
  H      -0.095190      0.431287      3.906479
  H      -4.511850     -0.041014      6.105612
  H      -3.805222     -0.593853      4.575203
  H      -2.930872      1.744539      6.372443
  H      -2.122880      0.164005      6.244391
  C     -10.511311      1.409516      7.211309
  C      -9.306904      2.147359      7.756500
  O      -9.337272      3.344303      8.051700
  N      -8.184789      1.361243      7.875448
  C      -6.917601      1.726533      8.341713
  C      -5.943148      0.716760      8.434732
  C      -4.657139      1.018035      8.868071
  C      -4.338584      2.320429      9.221710
  F      -3.053737      2.584279      9.585314
  C      -5.277417      3.352592      9.143146
  C      -4.922308      4.769989      9.466900
  O      -4.193260      5.063026     10.401858
  C      -5.460838      5.842560      8.504999
  C      -5.238865      5.413572      7.076521
  C      -6.305042      5.176087      6.192997
  C      -6.058342      4.515771      4.991830
  N      -4.825682      4.129554      4.655216
  C      -3.764062      4.446722      5.444244
  C      -3.939749      5.091460      6.679743
  C      -6.570845      3.037235      8.694963
  C      -2.216889     -1.756565      9.909394
  C      -2.647645     -2.269149      8.554521
  O      -3.834933     -2.461984      8.258382
  N      -1.610205     -2.479771      7.682386
  C      -1.616408     -2.975551      6.360616
  C      -0.359653     -3.130718      5.745935
  C      -0.264100     -3.625065      4.453369
  C      -1.426247     -3.954299      3.763264
  F      -1.264478     -4.480605      2.521805
  C      -2.698595     -3.793243      4.324648
  C      -4.012942     -4.120581      3.647302
  O      -4.973286     -4.419064      4.343486
  C      -4.176629     -3.959386      2.136820
  C      -4.512451     -2.500917      1.881770
  C      -5.827291     -2.108987      1.597274
  C      -6.083441     -0.743222      1.481882
  N      -5.180140      0.215831      1.682352
  C      -3.913347     -0.148777      2.009102
  C      -3.540835     -1.518466      2.046505
  C      -2.769675     -3.311368      5.646954
  C      -3.103044     -6.282182      9.249845
  C      -4.419713     -6.552582      8.542421
  O      -4.806740     -7.691146      8.278552
  N      -5.121087     -5.410718      8.237697
  C      -6.290754     -5.280834      7.474166
  C      -6.937298     -6.360752      6.846573
  C      -8.039033     -6.126555      6.025027
  C      -8.485966     -4.831036      5.820583
  F      -9.558538     -4.629076      5.005192
  C      -7.900240     -3.738595      6.467041
  C      -8.297316     -2.319292      6.252591
  O      -8.245771     -1.520564      7.184748
  C      -8.668240     -1.884563      4.840671
  C      -8.089401     -0.541008      4.467826
  C      -8.851479      0.440094      3.824346
  C      -8.213564      1.630728      3.459679
  N      -6.926348      1.895285      3.681055
  C      -6.174392      0.948399      4.296208
  C      -6.743958     -0.280917      4.708866
  C      -6.805720     -3.987637      7.308119
  H     -10.358566      1.201676      6.141764
  H     -10.662688      0.445663      7.717555
  H     -11.397178      2.040089      7.334590
  H      -8.273718      0.381071      7.584548
  H      -6.200922     -0.307990      8.162412
  H      -3.896065      0.244118      8.916514
  H      -4.921679      6.768322      8.747869
  H      -6.530645      6.012411      8.703452
  H      -7.328444      5.425853      6.471068
  H      -6.853175      4.220651      4.308271
  H      -3.091469      5.266144      7.342311
  H      -7.331224      3.808812      8.624416
  H      -1.855420     -0.719423      9.831360
  H      -3.076025     -1.776913     10.586103
  H      -1.403128     -2.364478     10.329568
  H      -0.681393     -2.308529      8.059819
  H       0.549489     -2.864614      6.289849
  H       0.703089     -3.771297      3.973199
  H      -3.271729     -4.246379      1.590198
  H      -5.013497     -4.597251      1.831979
  H      -6.621742     -2.843733      1.465422
  H      -7.091022     -0.396951      1.227417
  H      -2.517187     -1.808949      2.278521
  H      -3.749118     -3.212728      6.102202
  H      -2.628412     -7.239507      9.485788
  H      -2.430353     -5.695642      8.606138
  H      -3.263429     -5.715570     10.178952
  H      -4.671264     -4.518062      8.468975
  H      -6.559819     -7.368847      6.992205
  H      -8.552119     -6.953171      5.533034
  H      -9.767767     -1.872602      4.760722
  H      -8.313460     -2.647081      4.130834
  H      -9.904700      0.277299      3.591126
  H      -8.780946      2.420594      2.956478
  H      -6.126500     -1.048721      5.174508
  H      -6.330642     -3.138506      7.805118
  N      -3.770152      3.518881      2.139035
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.729255178479
  N      -2.623387      3.821668      4.965589
  Mo     -3.605563      2.536062      3.581737
  N      -4.877390      1.201382      4.555101
  C      -4.038238      0.228562      5.248306
  C      -2.711113      0.825835      5.737965
  N      -1.840620      1.373430      4.650401
  C      -0.797765      2.303095      5.147378
  C      -1.460421      3.517757      5.770577
  C      -1.231195      0.293573      3.819705
  C      -1.690308      0.548346      2.393555
  N      -3.114562      0.793561      2.417616
  H      -0.743066      4.357072      5.792728
  H      -1.742392      3.313543      6.820868
  H      -0.210152      2.602909      4.267732
  H      -0.122482      1.793692      5.856813
  H      -1.421955     -0.279217      1.718266
  H      -1.169751      1.446123      2.005861
  H      -1.590901     -0.679090      4.177326
  H      -0.136636      0.313969      3.934585
  H      -4.548114     -0.122965      6.158952
  H      -3.850139     -0.664746      4.621722
  H      -2.938088      1.637757      6.440476
  H      -2.158309      0.045948      6.289533
  C     -10.541485      1.831392      6.899899
  C      -9.318273      2.454804      7.539817
  O      -9.278604      3.644633      7.863624
  N      -8.273931      1.573418      7.706603
  C      -7.014532      1.820515      8.265640
  C      -6.123513      0.738239      8.404183
  C      -4.848256      0.934493      8.927569
  C      -4.457362      2.208850      9.325585
  F      -3.182613      2.377775      9.771059
  C      -5.316953      3.306478      9.206287
  C      -4.894848      4.697670      9.563515
  O      -4.190107      4.941398     10.531682
  C      -5.374703      5.807703      8.614112
  C      -5.163339      5.372656      7.185997
  C      -6.241241      5.163779      6.309930
  C      -6.019798      4.498862      5.106089
  N      -4.798176      4.084908      4.758418
  C      -3.725127      4.373254      5.540581
  C      -3.876424      5.016061      6.781032
  C      -6.594840      3.094777      8.670877
  C      -2.168956     -1.892518      9.843922
  C      -2.620741     -2.403414      8.490831
  O      -3.799689     -2.667706      8.238667
  N      -1.614257     -2.529096      7.569820
  C      -1.659027     -2.991616      6.239673
  C      -0.426951     -3.071460      5.564398
  C      -0.365860     -3.538364      4.259505
  C      -1.543200     -3.905130      3.615916
  F      -1.429062     -4.381259      2.348566
  C      -2.791534     -3.813653      4.240078
  C      -4.110638     -4.172990      3.601892
  O      -5.048314     -4.502025      4.315252
  C      -4.293800     -3.996091      2.101124
  C      -4.625946     -2.536691      1.867591
  C      -5.933556     -2.119466      1.580766
  C      -6.164630     -0.744731      1.488104
  N      -5.246846      0.199580      1.715802
  C      -3.988029     -0.189625      2.048539
  C      -3.642882     -1.571374      2.060673
  C      -2.831369     -3.366292      5.573121
  C      -2.966423     -5.825253      9.467969
  C      -4.172161     -6.260786      8.652672
  O      -4.364901     -7.431579      8.326958
  N      -5.012072     -5.221844      8.328026
  C      -6.137932     -5.218265      7.489539
  C      -6.603578     -6.339521      6.779671
  C      -7.673935     -6.202844      5.895030
  C      -8.254214     -4.958851      5.700990
  F      -9.283533     -4.845554      4.817270
  C      -7.837592     -3.833320      6.421484
  C      -8.350283     -2.451228      6.228695
  O      -8.415246     -1.688372      7.193012
  C      -8.655534     -1.979326      4.814092
  C      -8.095498     -0.609965      4.517357
  C      -8.867526      0.374073      3.892235
  C      -8.242774      1.577611      3.554816
  N      -6.959927      1.849966      3.784744
  C      -6.201655      0.905004      4.391319
  C      -6.755014     -0.334900      4.780132
  C      -6.792973     -3.994140      7.335679
  H     -10.342952      1.640075      5.835332
  H     -10.797079      0.870197      7.368147
  H     -11.381055      2.528050      6.989598
  H      -8.433101      0.613308      7.378403
  H      -6.429789     -0.262156      8.092919
  H      -4.140933      0.107834      9.016535
  H      -4.801726      6.709264      8.872161
  H      -6.439820      6.016211      8.800854
  H      -7.255975      5.441154      6.595695
  H      -6.825446      4.229339      4.426420
  H      -3.018825      5.168784      7.438093
  H      -7.285944      3.925126      8.559442
  H      -1.885228     -0.830688      9.778428
  H      -2.998497     -1.986873     10.552406
  H      -1.297218     -2.448095     10.219154
  H      -0.679021     -2.315431      7.908894
  H       0.493144     -2.774703      6.073876
  H       0.584360     -3.627854      3.732705
  H      -3.384910     -4.274897      1.556573
  H      -5.122086     -4.644090      1.785880
  H      -6.737242     -2.839858      1.423767
  H      -7.162122     -0.376160      1.223513
  H      -2.626427     -1.884164      2.304625
  H      -3.799424     -3.313211      6.071269
  H      -2.371513     -6.709451      9.717059
  H      -2.344512     -5.120785      8.894877
  H      -3.277974     -5.322464     10.395688
  H      -4.716807     -4.292070      8.623242
  H      -6.114987     -7.300904      6.914696
  H      -8.050951     -7.062222      5.339877
  H      -9.749944     -1.993726      4.680750
  H      -8.245730     -2.706178      4.096511
  H      -9.917584      0.203772      3.651336
  H      -8.816070      2.368620      3.058577
  H      -6.122326     -1.107610      5.217058
  H      -6.451314     -3.118348      7.886602
  N      -3.779917      3.474317      2.228621
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.731552162501
  N      -2.617661      3.876245      4.927231
  Mo     -3.570772      2.596530      3.517730
  N      -4.833911      1.239085      4.462929
  C      -3.990987      0.266532      5.150306
  C      -2.673543      0.870043      5.658775
  N      -1.802423      1.441083      4.585889
  C      -0.775202      2.376156      5.106230
  C      -1.459016      3.574317      5.740029
  C      -1.174898      0.380163      3.744661
  C      -1.619902      0.651773      2.317912
  N      -3.046744      0.877806      2.331900
  H      -0.752419      4.421990      5.781654
  H      -1.749324      3.352288      6.784273
  H      -0.181787      2.694711      4.237321
  H      -0.101922      1.864680      5.816105
  H      -1.334475     -0.161737      1.632127
  H      -1.108140      1.562286      1.949802
  H      -1.532185     -0.601822      4.081916
  H      -0.081680      0.407236      3.871511
  H      -4.503280     -0.103004      6.054075
  H      -3.790278     -0.616112      4.512469
  H      -2.914105      1.670089      6.370727
  H      -2.114761      0.089839      6.203359
  C     -10.554203      1.401335      7.148197
  C      -9.338800      2.110623      7.707125
  O      -9.350650      3.307347      8.004640
  N      -8.238229      1.294080      7.839464
  C      -6.967660      1.619193      8.330299
  C      -6.022751      0.581339      8.441498
  C      -4.739240      0.842732      8.909283
  C      -4.392161      2.136654      9.277617
  F      -3.110916      2.364159      9.676458
  C      -5.301997      3.195342      9.181481
  C      -4.919701      4.602291      9.532577
  O      -4.211051      4.862403     10.492786
  C      -5.438465      5.710308      8.597816
  C      -5.205113      5.323296      7.160100
  C      -6.271646      5.113819      6.270838
  C      -6.027410      4.486334      5.052746
  N      -4.795985      4.105085      4.707622
  C      -3.733721      4.399786      5.502457
  C      -3.905339      5.013552      6.754375
  C      -6.590942      2.918449      8.701054
  C      -2.174953     -1.833529      9.780974
  C      -2.610669     -2.331846      8.419119
  O      -3.793165     -2.544473      8.133058
  N      -1.580225     -2.511088      7.532350
  C      -1.600695     -2.985993      6.205657
  C      -0.353371     -3.121450      5.568343
  C      -0.274829     -3.596841      4.267616
  C      -1.446443     -3.920255      3.591180
  F      -1.310847     -4.410178      2.331329
  C      -2.708466     -3.781991      4.179336
  C      -4.024880     -4.109791      3.514706
  O      -4.979660     -4.423304      4.212195
  C      -4.189497     -3.924369      2.010987
  C      -4.519969     -2.462684      1.775302
  C      -5.832328     -2.056506      1.494812
  C      -6.079484     -0.685096      1.411684
  N      -5.170319      0.265988      1.636573
  C      -3.905438     -0.112324      1.956843
  C      -3.544630     -1.489250      1.966027
  C      -2.765240     -3.320548      5.507455
  C      -3.193533     -5.895209      9.656519
  C      -4.434405     -6.267727      8.863428
  O      -4.727891     -7.433337      8.600278
  N      -5.181225     -5.179263      8.479423
  C      -6.305683     -5.129166      7.641231
  C      -6.859592     -6.249992      6.996759
  C      -7.924731     -6.084160      6.112253
  C      -8.415230     -4.813954      5.852868
  F      -9.447433     -4.677607      4.975584
  C      -7.909637     -3.682661      6.503358
  C      -8.345089     -2.283388      6.242897
  O      -8.354688     -1.466129      7.162803
  C      -8.667239     -1.874893      4.812549
  C      -8.077792     -0.536064      4.447812
  C      -8.831624      0.443683      3.794519
  C      -8.187065      1.628767      3.430842
  N      -6.901908      1.888698      3.663405
  C      -6.158317      0.943113      4.288016
  C      -6.731352     -0.281891      4.697826
  C      -6.868114     -3.868352      7.419043
  H     -10.401960      1.199705      6.077441
  H     -10.725131      0.436635      7.646485
  H     -11.428826      2.047503      7.272109
  H      -8.356084      0.319476      7.540610
  H      -6.298469     -0.435772      8.157327
  H      -3.998273      0.046092      8.982503
  H      -4.900992      6.627187      8.876763
  H      -6.510765      5.876505      8.785759
  H      -7.294477      5.358006      6.556976
  H      -6.822848      4.211517      4.362405
  H      -3.056312      5.167344      7.421724
  H      -7.326317      3.712308      8.616982
  H      -1.840375     -0.786511      9.718094
  H      -3.026131     -1.886942     10.467125
  H      -1.341021     -2.427483     10.181875
  H      -0.649227     -2.329045      7.899614
  H       0.562984     -2.860047      6.102670
  H       0.685358     -3.728487      3.768904
  H      -3.281458     -4.209070      1.469084
  H      -5.024177     -4.560652      1.691064
  H      -6.630910     -2.783561      1.344580
  H      -7.084677     -0.326067      1.163550
  H      -2.525722     -1.791622      2.207834
  H      -3.741943     -3.227285      5.977486
  H      -2.680973     -6.813118      9.960186
  H      -2.511522     -5.285855      9.044497
  H      -3.457381     -5.311440     10.550727
  H      -4.805752     -4.262494      8.724965
  H      -6.443971     -7.236192      7.185094
  H      -8.370018     -6.942963      5.609513
  H      -9.764334     -1.861691      4.703022
  H      -8.295079     -2.645269      4.121028
  H      -9.884438      0.286215      3.558175
  H      -8.746993      2.418541      2.918246
  H      -6.117490     -1.051445      5.165129
  H      -6.458728     -2.989979      7.919156
  N      -3.744191      3.553744      2.177776
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.727957232701
  N      -2.656159      3.901142      4.854816
  Mo     -3.637274      2.557332      3.526935
  N      -4.890886      1.251360      4.554273
  C      -4.038756      0.307956      5.269043
  C      -2.713028      0.930043      5.732099
  N      -1.858056      1.446493      4.623283
  C      -0.819414      2.399846      5.085834
  C      -1.488828      3.633747      5.667605
  C      -1.248873      0.343180      3.824026
  C      -1.710827      0.552820      2.393829
  N      -3.136008      0.778928      2.417465
  H      -0.777461      4.478414      5.657882
  H      -1.767762      3.466979      6.725471
  H      -0.235374      2.671310      4.195089
  H      -0.140265      1.918668      5.811259
  H      -1.435842     -0.291088      1.739827
  H      -1.205020      1.446145      1.979827
  H      -1.609391     -0.621961      4.209582
  H      -0.153709      0.369035      3.934467
  H      -4.534688     -0.023306      6.199607
  H      -3.852041     -0.603144      4.668161
  H      -2.940978      1.763443      6.409572
  H      -2.145687      0.174530      6.303288
  C     -10.503267      1.672569      7.007265
  C      -9.311887      2.395692      7.599728
  O      -9.336268      3.595247      7.884174
  N      -8.210500      1.589392      7.768684
  C      -6.952305      1.923426      8.280049
  C      -6.012204      0.886779      8.404774
  C      -4.733533      1.149443      8.879644
  C      -4.385399      2.442819      9.238467
  F      -3.103095      2.669542      9.634514
  C      -5.289244      3.503284      9.126892
  C      -4.895380      4.915624      9.433002
  O      -4.163986      5.204822     10.367110
  C      -5.403315      5.982741      8.448306
  C      -5.197369      5.506663      7.033287
  C      -6.278782      5.253703      6.173282
  C      -6.058943      4.548500      4.993637
  N      -4.836690      4.135409      4.653072
  C      -3.759572      4.465684      5.415334
  C      -3.907321      5.152005      6.632123
  C      -6.578310      3.224079      8.643175
  C      -2.274147     -1.700949     10.046276
  C      -2.701365     -2.208647      8.687501
  O      -3.888794     -2.372330      8.376411
  N      -1.657141     -2.466734      7.836159
  C      -1.658306     -2.987780      6.524615
  C      -0.399269     -3.181075      5.926492
  C      -0.301671     -3.704432      4.645804
  C      -1.462978     -4.026372      3.950959
  F      -1.296341     -4.580225      2.722181
  C      -2.738475     -3.837081      4.499669
  C      -4.056278     -4.176097      3.832764
  O      -5.012071     -4.463456      4.540362
  C      -4.236665     -4.043221      2.321640
  C      -4.581756     -2.590673      2.041411
  C      -5.903049     -2.209105      1.771546
  C      -6.167896     -0.846660      1.637920
  N      -5.265453      0.120510      1.800877
  C      -3.992302     -0.231702      2.112922
  C      -3.613454     -1.599896      2.174514
  C      -2.811198     -3.317823      5.807592
  C      -2.827358     -6.479722      8.741612
  C      -4.184695     -6.726824      8.105542
  O      -4.578688     -7.853084      7.802335
  N      -4.908831     -5.577005      7.901030
  C      -6.122552     -5.418574      7.216353
  C      -6.790108     -6.469995      6.563339
  C      -7.941072     -6.206705      5.822811
  C      -8.413678     -4.908249      5.719453
  F      -9.534517     -4.676543      4.980473
  C      -7.804628     -3.845110      6.393360
  C      -8.240281     -2.424069      6.288043
  O      -8.170422     -1.685515      7.267272
  C      -8.685986     -1.909113      4.926626
  C      -8.126189     -0.545562      4.599407
  C      -8.906220      0.445550      3.993460
  C      -8.276658      1.638544      3.621170
  N      -6.983000      1.899075      3.808156
  C      -6.219075      0.950595      4.406539
  C      -6.778350     -0.282300      4.820588
  C      -6.663431     -4.126198      7.158901
  H     -10.315567      1.470792      5.941170
  H     -10.681259      0.706612      7.500867
  H     -11.387236      2.310441      7.103353
  H      -8.308661      0.612226      7.473932
  H      -6.289260     -0.129265      8.120839
  H      -4.002089      0.351552      8.955596
  H      -4.843994      6.902182      8.667878
  H      -6.469373      6.179790      8.641563
  H      -7.294707      5.527198      6.456584
  H      -6.867426      4.243683      4.330299
  H      -3.047385      5.335608      7.277104
  H      -7.310329      4.018542      8.541099
  H      -1.884115     -0.674165      9.967665
  H      -3.141765     -1.695127     10.712171
  H      -1.482463     -2.328221     10.480005
  H      -0.729915     -2.309976      8.223627
  H       0.510151     -2.924640      6.474627
  H       0.666966     -3.880554      4.178534
  H      -3.339012     -4.340236      1.771226
  H      -5.075953     -4.688378      2.038775
  H      -6.696533     -2.949183      1.666330
  H      -7.182676     -0.509393      1.398913
  H      -2.585984     -1.880606      2.400862
  H      -3.792298     -3.181991      6.247668
  H      -2.337590     -7.443571      8.910514
  H      -2.197373     -5.865573      8.080475
  H      -2.930812     -5.949044      9.699517
  H      -4.448251     -4.695164      8.149058
  H      -6.391107     -7.478697      6.626851
  H      -8.470411     -7.011349      5.311964
  H      -9.788308     -1.892430      4.904062
  H      -8.370891     -2.628933      4.156235
  H      -9.963020      0.282367      3.778636
  H      -8.854938      2.430494      3.133360
  H      -6.148675     -1.054824      5.259543
  H      -6.168400     -3.299655      7.674877
  N      -3.822966      3.445773      2.141181
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.731378586337
  N      -2.655655      3.920590      4.919187
  Mo     -3.624195      2.621276      3.538267
  N      -4.861473      1.257511      4.513316
  C      -3.997951      0.301343      5.198181
  C      -2.679053      0.920629      5.680258
  N      -1.831511      1.486864      4.588384
  C      -0.802082      2.431398      5.086454
  C      -1.484351      3.631854      5.718918
  C      -1.212585      0.422533      3.744834
  C      -1.674658      0.689695      2.323254
  N      -3.103457      0.901092      2.349491
  H      -0.782197      4.483891      5.743277
  H      -1.759643      3.418216      6.769165
  H      -0.221784      2.744795      4.206943
  H      -0.117195      1.929067      5.791820
  H      -1.387733     -0.119515      1.632329
  H      -1.176779      1.606593      1.952576
  H      -1.565533     -0.559404      4.088933
  H      -0.117843      0.451752      3.858519
  H      -4.490817     -0.065782      6.115028
  H      -3.799783     -0.586614      4.566944
  H      -2.914333      1.726090      6.388049
  H      -2.103441      0.150674      6.222585
  C     -10.520986      1.621188      6.983238
  C      -9.324334      2.304947      7.611074
  O      -9.334740      3.494125      7.937557
  N      -8.234959      1.477820      7.758275
  C      -6.975161      1.781852      8.284931
  C      -6.038142      0.736639      8.377583
  C      -4.758715      0.978163      8.865167
  C      -4.407537      2.259096      9.268302
  F      -3.126560      2.468804      9.677622
  C      -5.309398      3.325310      9.189982
  C      -4.914973      4.726207      9.544368
  O      -4.182522      4.982230     10.487568
  C      -5.422073      5.827237      8.597291
  C      -5.211642      5.404819      7.166080
  C      -6.291469      5.176260      6.297380
  C      -6.066072      4.520967      5.090082
  N      -4.839397      4.136987      4.730788
  C      -3.765588      4.445961      5.505505
  C      -3.919186      5.078347      6.750520
  C      -6.596894      3.067466      8.693938
  C      -2.191497     -1.954755      9.800383
  C      -2.621174     -2.422260      8.426503
  O      -3.804996     -2.609561      8.123382
  N      -1.582604     -2.601706      7.548192
  C      -1.593007     -3.049876      6.211637
  C      -0.339897     -3.194724      5.587543
  C      -0.253507     -3.647996      4.279369
  C      -1.420927     -3.946078      3.583971
  F      -1.272246     -4.426241      2.321965
  C      -2.688942     -3.800834      4.159170
  C      -4.005332     -4.116834      3.485820
  O      -4.961759     -4.435914      4.178943
  C      -4.175345     -3.916530      1.984066
  C      -4.526390     -2.455704      1.773279
  C      -5.846101     -2.067322      1.505025
  C      -6.116685     -0.700041      1.444781
  N      -5.222544      0.261710      1.677550
  C      -3.950758     -0.100286      1.986250
  C      -3.566217     -1.469588      1.976557
  C      -2.752521     -3.354414      5.492825
  C      -3.181898     -6.144231      9.675349
  C      -4.425644     -6.477512      8.869363
  O      -4.748056     -7.633140      8.594989
  N      -5.139831     -5.366806      8.486911
  C      -6.252091     -5.284265      7.635537
  C      -6.811308     -6.386746      6.964521
  C      -7.861788     -6.192741      6.068275
  C      -8.338006     -4.913131      5.828558
  F      -9.362271     -4.751305      4.945807
  C      -7.830314     -3.799544      6.506745
  C      -8.270594     -2.394761      6.283825
  O      -8.294909     -1.607926      7.228023
  C      -8.624340     -1.951586      4.871163
  C      -8.070892     -0.589875      4.525071
  C      -8.852201      0.378409      3.885497
  C      -8.237227      1.580981      3.523534
  N      -6.954357      1.867829      3.741130
  C      -6.183782      0.935629      4.354594
  C      -6.729261     -0.303673      4.768681
  C      -6.796746     -4.012260      7.427360
  H     -10.328836      1.457766      5.911794
  H     -10.714461      0.639499      7.438539
  H     -11.397563      2.266488      7.097861
  H      -8.344716      0.513209      7.427327
  H      -6.317464     -0.268677      8.058315
  H      -4.027332      0.174621      8.918768
  H      -4.867462      6.740532      8.852763
  H      -6.489724      6.012980      8.793765
  H      -7.309758      5.428769      6.592230
  H      -6.872075      4.235034      4.416024
  H      -3.060227      5.244909      7.401728
  H      -7.326007      3.868231      8.618257
  H      -1.838753     -0.912450      9.758996
  H      -3.049227     -2.006626     10.477896
  H      -1.371951     -2.570405     10.197923
  H      -0.653944     -2.437065      7.929221
  H       0.574015     -2.958279      6.137462
  H       0.710551     -3.787138      3.790248
  H      -3.268572     -4.181800      1.430695
  H      -5.007749     -4.553846      1.662548
  H      -6.633410     -2.804835      1.346781
  H      -7.127735     -0.354657      1.204366
  H      -2.540088     -1.758332      2.202429
  H      -3.731422     -3.255994      5.952507
  H      -2.703606     -7.077903      9.986745
  H      -2.473745     -5.560570      9.067918
  H      -3.434965     -5.548467     10.564884
  H      -4.740169     -4.460591      8.739932
  H      -6.409873     -7.381027      7.140888
  H      -8.310021     -7.037453      5.544576
  H      -9.723476     -1.956280      4.783420
  H      -8.252353     -2.695125      4.150368
  H      -9.903652      0.197814      3.655333
  H      -8.819838      2.361171      3.021799
  H      -6.094190     -1.063679      5.225227
  H      -6.387400     -3.147742      7.953175
  N      -3.822111      3.565581      2.191987
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.724302965043
  N      -2.581224      3.789873      4.976172
  Mo     -3.531435      2.533814      3.544097
  N      -4.835512      1.195568      4.460546
  C      -4.024825      0.202788      5.162743
  C      -2.703227      0.780110      5.692676
  N      -1.802030      1.343526      4.636656
  C      -0.768965      2.257567      5.181516
  C      -1.443897      3.463070      5.808665
  C      -1.173834      0.281963      3.796399
  C      -1.586755      0.580004      2.363787
  N      -3.012953      0.820578      2.349559
  H      -0.723763      4.298216      5.868848
  H      -1.757563      3.239793      6.845841
  H      -0.152187      2.569657      4.326570
  H      -0.119596      1.730683      5.902293
  H      -1.292465     -0.223040      1.669975
  H      -1.059836      1.492815      2.023067
  H      -1.552856     -0.695287      4.113878
  H      -0.083351      0.287906      3.946810
  H      -4.559916     -0.154716      6.055973
  H      -3.830807     -0.684433      4.529431
  H      -2.940487      1.582404      6.402794
  H      -2.169576     -0.012619      6.244468
  C     -10.567637      1.292989      7.187396
  C      -9.352089      2.005783      7.742580
  O      -9.362571      3.206754      8.023125
  N      -8.252871      1.188566      7.883477
  C      -6.977762      1.518856      8.358899
  C      -6.026391      0.485402      8.456625
  C      -4.737375      0.751521      8.906128
  C      -4.392507      2.047643      9.276056
  F      -3.108527      2.280766      9.661578
  C      -5.310207      3.102539      9.193664
  C      -4.932568      4.511648      9.548899
  O      -4.218621      4.765905     10.507090
  C      -5.434967      5.629892      8.614638
  C      -5.181951      5.256152      7.176893
  C      -6.238539      5.066672      6.271078
  C      -5.984111      4.447390      5.050821
  N      -4.752084      4.051781      4.722833
  C      -3.698361      4.328077      5.534310
  C      -3.879874      4.936402      6.787472
  C      -6.602080      2.820354      8.725028
  C      -2.236682     -1.774661      9.798647
  C      -2.667552     -2.304972      8.445401
  O      -3.842586     -2.562235      8.173886
  N      -1.641435     -2.464894      7.551441
  C      -1.663242     -2.948410      6.229238
  C      -0.418294     -3.056844      5.582085
  C      -0.337793     -3.537226      4.283265
  C      -1.506973     -3.890254      3.618056
  F      -1.377870     -4.375749      2.355448
  C      -2.765308     -3.778076      4.216298
  C      -4.071475     -4.131861      3.554013
  O      -5.030019     -4.446064      4.246980
  C      -4.212024     -3.969094      2.047646
  C      -4.530128     -2.509815      1.794979
  C      -5.833138     -2.087880      1.494014
  C      -6.058542     -0.712228      1.403318
  N      -5.137546      0.227844      1.635468
  C      -3.880066     -0.165160      1.969988
  C      -3.542604     -1.549421      1.992088
  C      -2.826890     -3.315459      5.543107
  C      -2.994746     -5.524276      9.408717
  C      -4.276043     -5.974669      8.727852
  O      -4.559463     -7.160258      8.563632
  N      -5.072253     -4.928778      8.324264
  C      -6.249574     -4.948250      7.559751
  C      -6.817178     -6.105313      6.996063
  C      -7.936103     -5.994369      6.169265
  C      -8.465408     -4.743594      5.887940
  F      -9.545744     -4.659500      5.064394
  C      -7.944704     -3.579895      6.467299
  C      -8.404703     -2.193889      6.192376
  O      -8.357707     -1.350970      7.089978
  C      -8.754688     -1.799014      4.767400
  C      -8.125205     -0.482252      4.398397
  C      -8.841868      0.515701      3.731851
  C      -8.157689      1.680217      3.377042
  N      -6.869223      1.901087      3.628324
  C      -6.161792      0.934684      4.262639
  C      -6.774828     -0.269034      4.667707
  C      -6.851686     -3.711996      7.324937
  H     -10.418486      1.092901      6.116137
  H     -10.733804      0.327164      7.685337
  H     -11.444120      1.936439      7.314039
  H      -8.375024      0.210447      7.596285
  H      -6.299238     -0.532793      8.173181
  H      -3.989882     -0.042326      8.966448
  H      -4.895871      6.540703      8.909731
  H      -6.509100      5.801139      8.787668
  H      -7.262612      5.319987      6.545247
  H      -6.772650      4.186193      4.347682
  H      -3.039278      5.072479      7.469391
  H      -7.343756      3.610445      8.655480
  H      -1.942934     -0.716676      9.719633
  H      -3.079175     -1.850809     10.494133
  H      -1.376900     -2.330820     10.199497
  H      -0.712596     -2.248564      7.905706
  H       0.495853     -2.771510      6.108200
  H       0.621281     -3.647745      3.776949
  H      -3.291676     -4.259582      1.528271
  H      -5.038945     -4.612286      1.718613
  H      -6.639846     -2.804535      1.336170
  H      -7.054994     -0.338953      1.139978
  H      -2.530672     -1.867500      2.248196
  H      -3.805218     -3.250291      6.022400
  H      -2.448899     -6.407900      9.753280
  H      -2.362480     -4.959912      8.706561
  H      -3.210449     -4.870621     10.266980
  H      -4.699662     -3.994357      8.477467
  H      -6.369968     -7.075256      7.197531
  H      -8.391025     -6.880478      5.726087
  H      -9.853599     -1.748349      4.691619
  H      -8.426003     -2.580238      4.066255
  H      -9.896264      0.389826      3.484609
  H      -8.686759      2.486680      2.857235
  H      -6.190911     -1.054195      5.149166
  H      -6.431786     -2.808934      7.764648
  N      -3.665303      3.502743      2.208446
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.732187764313
  N      -2.625480      3.853099      4.917919
  Mo     -3.590508      2.557551      3.532164
  N      -4.854201      1.213794      4.500984
  C      -4.012074      0.247555      5.199790
  C      -2.690036      0.853449      5.692881
  N      -1.822992      1.408889      4.608360
  C      -0.789960      2.346313      5.112887
  C      -1.466257      3.556736      5.731771
  C      -1.202442      0.338398      3.773001
  C      -1.648787      0.606132      2.345930
  N      -3.076590      0.826639      2.360261
  H      -0.755369      4.401441      5.759292
  H      -1.754738      3.351095      6.779979
  H      -0.196736      2.649420      4.238357
  H      -0.117787      1.841207      5.828374
  H      -1.360147     -0.205701      1.659259
  H      -1.141580      1.519249      1.978172
  H      -1.565971     -0.639427      4.114413
  H      -0.108916      0.358875      3.898806
  H      -4.521275     -0.105261      6.111844
  H      -3.816997     -0.645603      4.575489
  H      -2.923572      1.664050      6.395061
  H      -2.131055      0.078356      6.244871
  C     -10.542680      1.563103      7.058805
  C      -9.333225      2.254801      7.653333
  O      -9.326037      3.457172      7.927111
  N      -8.255818      1.417924      7.832695
  C      -6.987955      1.726634      8.337832
  C      -6.057844      0.677333      8.459581
  C      -4.771446      0.925354      8.925483
  C      -4.408379      2.217434      9.285681
  F      -3.123630      2.431741      9.679466
  C      -5.305849      3.286297      9.182999
  C      -4.908224      4.693185      9.513666
  O      -4.189221      4.961980     10.463791
  C      -5.419663      5.787241      8.559148
  C      -5.192220      5.365226      7.130386
  C      -6.264872      5.141971      6.251539
  C      -6.031314      4.485145      5.047013
  N      -4.803880      4.089433      4.703547
  C      -3.736285      4.394438      5.487017
  C      -3.896968      5.035932      6.726709
  C      -6.596961      3.022452      8.701677
  C      -2.169142     -1.757069      9.861623
  C      -2.599360     -2.272061      8.504094
  O      -3.777965     -2.513201      8.224536
  N      -1.569455     -2.432823      7.613178
  C      -1.586189     -2.916023      6.289498
  C      -0.339884     -3.022851      5.644880
  C      -0.256700     -3.508115      4.348047
  C      -1.423059     -3.871465      3.682951
  F      -1.282619     -4.365391      2.425196
  C      -2.684413     -3.764279      4.279042
  C      -3.994860     -4.137838      3.628125
  O      -4.939151     -4.458025      4.336888
  C      -4.171106     -3.987727      2.122710
  C      -4.524100     -2.535381      1.869848
  C      -5.843434     -2.146725      1.597910
  C      -6.105638     -0.778714      1.503087
  N      -5.203449      0.184116      1.705606
  C      -3.930916     -0.177544      2.014764
  C      -3.557083     -1.550070      2.039652
  C      -2.745888     -3.290000      5.602728
  C      -3.068480     -6.083510      9.312841
  C      -4.357283     -6.426887      8.585368
  O      -4.682273     -7.583828      8.321017
  N      -5.106859     -5.321650      8.259286
  C      -6.271778     -5.239462      7.481769
  C      -6.863927     -6.336174      6.830409
  C      -7.966806     -6.135869      6.000831
  C      -8.458170     -4.854745      5.803677
  F      -9.526079     -4.683417      4.976582
  C      -7.915421     -3.747818      6.466117
  C      -8.357302     -2.340497      6.270145
  O      -8.314948     -1.552546      7.214138
  C      -8.718465     -1.876147      4.867213
  C      -8.113169     -0.539290      4.513827
  C      -8.864167      0.450336      3.871722
  C      -8.212676      1.629593      3.502087
  N      -6.922541      1.875897      3.719135
  C      -6.181665      0.924173      4.337861
  C      -6.762397     -0.296240      4.755575
  C      -6.834224     -3.968546      7.326006
  H     -10.360074      1.356925      5.993234
  H     -10.745046      0.602147      7.552681
  H     -11.410443      2.223411      7.153637
  H      -8.384750      0.441879      7.545651
  H      -6.344816     -0.336943      8.176963
  H      -4.041008      0.119910      9.000334
  H      -4.876366      6.706009      8.819199
  H      -6.491122      5.963183      8.743462
  H      -7.284551      5.400240      6.536536
  H      -6.832072      4.201317      4.366479
  H      -3.043686      5.197954      7.386542
  H      -7.321994      3.825351      8.609264
  H      -1.864611     -0.701197      9.793162
  H      -3.014423     -1.831819     10.553104
  H      -1.316590     -2.326209     10.259423
  H      -0.641585     -2.221874      7.972990
  H       0.572540     -2.732507      6.170997
  H       0.703384     -3.617108      3.843637
  H      -3.260342     -4.265861      1.581642
  H      -4.996060     -4.643951      1.818064
  H      -6.635539     -2.883754      1.462760
  H      -7.117011     -0.432532      1.261080
  H      -2.532590     -1.839775      2.274852
  H      -3.721940     -3.220897      6.079131
  H      -2.561499     -7.012913      9.589655
  H      -2.406424     -5.489803      8.663962
  H      -3.270374     -5.493285     10.218973
  H      -4.701462     -4.414729      8.495002
  H      -6.447409     -7.330343      6.968621
  H      -8.440435     -6.975496      5.491589
  H      -9.818349     -1.830251      4.802446
  H      -8.395560     -2.633001      4.137152
  H      -9.920941      0.303338      3.646708
  H      -8.770396      2.424834      2.995500
  H      -6.151351     -1.072404      5.216531
  H      -6.393729     -3.109095      7.832755
  N      -3.764066      3.497035      2.179777
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.732005832458
  N      -2.651625      3.902918      4.937789
  Mo     -3.616921      2.602943      3.555967
  N      -4.887073      1.265148      4.514405
  C      -4.051387      0.305996      5.228548
  C      -2.729942      0.908816      5.725182
  N      -1.857341      1.452713      4.643228
  C      -0.822791      2.386217      5.150468
  C      -1.498173      3.602889      5.759959
  C      -1.241560      0.373438      3.817938
  C      -1.673330      0.640194      2.387152
  N      -3.099699      0.867356      2.383531
  H      -0.783988      4.444690      5.789434
  H      -1.795028      3.402578      6.807017
  H      -0.222127      2.682597      4.278756
  H      -0.158412      1.879860      5.872453
  H      -1.380570     -0.173277      1.703236
  H      -1.159618      1.551689      2.024729
  H      -1.618547     -0.600302      4.161371
  H      -0.148665      0.383559      3.951529
  H      -4.565460     -0.039131      6.143181
  H      -3.857779     -0.594742      4.614524
  H      -2.963271      1.723564      6.423019
  H      -2.174239      0.134582      6.282085
  C     -10.558451      1.531750      7.038343
  C      -9.358830      2.233357      7.640285
  O      -9.381134      3.420596      7.974052
  N      -8.255547      1.422225      7.769195
  C      -6.989467      1.746960      8.268298
  C      -6.034940      0.716183      8.334395
  C      -4.752087      0.972927      8.804067
  C      -4.414844      2.254435      9.215473
  F      -3.131682      2.477774      9.610170
  C      -5.332694      3.307933      9.161443
  C      -4.950342      4.708543      9.529100
  O      -4.214737      4.959866     10.471393
  C      -5.451676      5.815432      8.585858
  C      -5.224479      5.407331      7.153232
  C      -6.295163      5.189000      6.270328
  C      -6.059318      4.534751      5.064474
  N      -4.831577      4.138863      4.721863
  C      -3.765188      4.439851      5.509655
  C      -3.928590      5.076680      6.751368
  C      -6.624396      3.035400      8.681812
  C      -2.081517     -1.846603      9.824709
  C      -2.544160     -2.377088      8.485503
  O      -3.739053     -2.530647      8.203324
  N      -1.522681     -2.644514      7.609091
  C      -1.563458     -3.145137      6.290913
  C      -0.321702     -3.364434      5.666038
  C      -0.263330     -3.849403      4.367839
  C      -1.446471     -4.102912      3.681418
  F      -1.321713     -4.613005      2.428692
  C      -2.704938     -3.886371      4.257505
  C      -4.040743     -4.143059      3.592837
  O      -5.004067     -4.426199      4.293016
  C      -4.211591     -3.953961      2.087629
  C      -4.541723     -2.489155      1.857447
  C      -5.854797     -2.094346      1.568887
  C      -6.112125     -0.726670      1.476013
  N      -5.213472      0.231104      1.701802
  C      -3.948489     -0.135291      2.031727
  C      -3.573943     -1.507279      2.050060
  C      -2.739263     -3.417266      5.585163
  C      -3.028995     -6.014756      9.403721
  C      -4.305466     -6.355338      8.653754
  O      -4.631543     -7.512988      8.391429
  N      -5.045753     -5.249809      8.307415
  C      -6.194347     -5.178937      7.504787
  C      -6.754764     -6.284142      6.839057
  C      -7.841527     -6.101187      5.984480
  C      -8.353957     -4.829096      5.781487
  F      -9.409447     -4.675708      4.934537
  C      -7.848229     -3.714891      6.459536
  C      -8.320500     -2.317324      6.262254
  O      -8.340922     -1.538426      7.213603
  C      -8.707721     -1.869888      4.860532
  C      -8.129748     -0.522006      4.502033
  C      -8.886123      0.451699      3.840745
  C      -8.243376      1.637878      3.469729
  N      -6.957377      1.903535      3.700129
  C      -6.212488      0.965208      4.336372
  C      -6.786745     -0.257585      4.759275
  C      -6.776225     -3.916566      7.338364
  H     -10.393072      1.388823      5.959542
  H     -10.717989      0.539233      7.483451
  H     -11.445345      2.155779      7.187241
  H      -8.353689      0.455412      7.439590
  H      -6.307309     -0.290717      8.013531
  H      -4.010404      0.180033      8.838928
  H      -4.901711      6.727180      8.856564
  H      -6.521972      5.997172      8.772146
  H      -7.315954      5.444119      6.554163
  H      -6.859455      4.252659      4.381763
  H      -3.076892      5.235354      7.414032
  H      -7.368544      3.824301      8.630352
  H      -1.693106     -0.821698      9.718387
  H      -2.931668     -1.828195     10.513186
  H      -1.279532     -2.467478     10.248848
  H      -0.584446     -2.495325      7.972752
  H       0.604978     -3.155817      6.205932
  H       0.690819     -4.043582      3.877902
  H      -3.313882     -4.242680      1.532607
  H      -5.058655     -4.576545      1.777019
  H      -6.646429     -2.828143      1.414798
  H      -7.114881     -0.377679      1.210197
  H      -2.551222     -1.800081      2.283972
  H      -3.708943     -3.269812      6.047213
  H      -2.542325     -6.945517      9.711137
  H      -2.343817     -5.446096      8.757010
  H      -3.242220     -5.401748     10.292054
  H      -4.644790     -4.338528      8.546015
  H      -6.325100     -7.271708      6.985207
  H      -8.288874     -6.948087      5.463355
  H      -9.808825     -1.850885      4.800529
  H      -8.367528     -2.619925      4.130164
  H      -9.939520      0.288052      3.602705
  H      -8.805435      2.423564      2.953274
  H      -6.173469     -1.021757      5.238704
  H      -6.366560     -3.050386      7.862101
  N      -3.786729      3.540147      2.201275
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.732661270971
  N      -2.640753      3.868017      4.930323
  Mo     -3.604815      2.570010      3.546135
  N      -4.876558      1.234679      4.507016
  C      -4.042604      0.268779      5.215505
  C      -2.720694      0.870690      5.714023
  N      -1.846168      1.418833      4.633656
  C      -0.812131      2.352727      5.141707
  C      -1.487476      3.568266      5.752195
  C      -1.227889      0.342749      3.805393
  C      -1.661047      0.613275      2.374718
  N      -3.088714      0.835832      2.374208
  H      -0.773357      4.410134      5.782039
  H      -1.783626      3.366736      6.799098
  H      -0.211278      2.649855      4.270333
  H      -0.147414      1.846448      5.863442
  H      -1.365832     -0.196284      1.687644
  H      -1.150288      1.527709      2.015376
  H      -1.603346     -0.631092      4.146677
  H      -0.135232      0.353332      3.940114
  H      -4.557492     -0.078414      6.127220
  H      -3.847958     -0.628275      4.596187
  H      -2.954566      1.683924      6.413139
  H      -2.166912      0.094841      6.270246
  C     -10.577799      1.589227      7.004251
  C      -9.374060      2.281545      7.609183
  O      -9.363070      3.488043      7.865082
  N      -8.307494      1.439664      7.824880
  C      -7.045051      1.747727      8.344947
  C      -6.129043      0.690896      8.497498
  C      -4.849085      0.930963      8.983777
  C      -4.477924      2.223266      9.331926
  F      -3.197721      2.427458      9.745525
  C      -5.360658      3.300816      9.200636
  C      -4.948884      4.705627      9.523057
  O      -4.233930      4.972220     10.477056
  C      -5.446433      5.802456      8.565007
  C      -5.214705      5.378806      7.137624
  C      -6.284870      5.157891      6.254952
  C      -6.047867      4.502336      5.050289
  N      -4.819467      4.105419      4.710880
  C      -3.753967      4.408736      5.497852
  C      -3.918150      5.048208      6.738188
  C      -6.646981      3.044780      8.699538
  C      -2.130293     -1.809347      9.832495
  C      -2.571591     -2.328455      8.480874
  O      -3.761055     -2.478794      8.179108
  N      -1.539176     -2.600521      7.620712
  C      -1.565219     -3.106162      6.304791
  C      -0.317362     -3.323691      5.691901
  C      -0.244863     -3.825441      4.400776
  C      -1.421162     -4.096539      3.709412
  F      -1.287394     -4.623045      2.464407
  C      -2.684251     -3.882399      4.274792
  C      -4.010510     -4.169760      3.608000
  O      -4.973892     -4.451010      4.308021
  C      -4.176220     -3.989738      2.102802
  C      -4.522982     -2.531331      1.865547
  C      -5.840464     -2.143523      1.585158
  C      -6.104735     -0.776190      1.492396
  N      -5.207450      0.187241      1.707338
  C      -3.937956     -0.172334      2.029892
  C      -3.559482     -1.544142      2.050976
  C      -2.734624     -3.393777      5.593925
  C      -2.915366     -5.956893      9.195880
  C      -4.225619     -6.311943      8.513796
  O      -4.551691     -7.472719      8.266881
  N      -4.991325     -5.213900      8.202101
  C      -6.177509     -5.150786      7.455495
  C      -6.765140     -6.257908      6.817675
  C      -7.888968     -6.077735      6.011795
  C      -8.406651     -4.805507      5.824247
  F      -9.496042     -4.653298      5.021489
  C      -7.870646     -3.689294      6.476281
  C      -8.337338     -2.289382      6.287096
  O      -8.331435     -1.508358      7.238452
  C      -8.744842     -1.835759      4.893453
  C      -8.142161     -0.501789      4.526252
  C      -8.888523      0.481486      3.868813
  C      -8.230739      1.654489      3.487101
  N      -6.939768      1.899087      3.706248
  C      -6.204959      0.951764      4.339551
  C      -6.791721     -0.260935      4.767745
  C      -6.767273     -3.890180      7.313563
  H     -10.383651      1.382737      5.940850
  H     -10.786260      0.628494      7.496190
  H     -11.446242      2.250122      7.088917
  H      -8.436211      0.458978      7.550137
  H      -6.425103     -0.323872      8.226577
  H      -4.132003      0.118381      9.083285
  H      -4.897481      6.716912      8.828554
  H      -6.517554      5.986599      8.743357
  H      -7.305340      5.417127      6.536300
  H      -6.846573      4.220898      4.366174
  H      -3.067062      5.208887      7.401158
  H      -7.361474      3.854101      8.583563
  H      -1.742663     -0.782792      9.741168
  H      -2.992149     -1.797678     10.506864
  H      -1.333464     -2.431500     10.264656
  H      -0.605399     -2.454699      7.997055
  H       0.603534     -3.104145      6.237308
  H       0.714453     -4.020219      3.921312
  H      -3.268689     -4.268731      1.558366
  H      -5.008477     -4.630433      1.786653
  H      -6.629574     -2.881627      1.438606
  H      -7.113511     -0.431456      1.239895
  H      -2.535098     -1.832422      2.286285
  H      -3.710893     -3.243905      6.045801
  H      -2.406870     -6.881682      9.485429
  H      -2.267983     -5.388475      8.510863
  H      -3.087208     -5.337839     10.088917
  H      -4.587333     -4.300120      8.421908
  H      -6.328159     -7.244668      6.946706
  H      -8.358445     -6.926077      5.513144
  H      -9.846058     -1.788474      4.858288
  H      -8.440130     -2.592758      4.155377
  H      -9.945518      0.334585      3.641759
  H      -8.783659      2.445800      2.969225
  H      -6.184591     -1.033526      5.239280
  H      -6.332896     -3.022861      7.813378
  N      -3.774233      3.507030      2.191724
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.732449076700
  N      -2.606202      3.781262      4.958477
  Mo     -3.579891      2.504707      3.560561
  N      -4.873052      1.178585      4.509929
  C      -4.055705      0.194414      5.213059
  C      -2.727764      0.775109      5.723811
  N      -1.842022      1.323648      4.651213
  C      -0.799263      2.242402      5.170186
  C      -1.461348      3.462610      5.784342
  C      -1.229874      0.249817      3.814905
  C      -1.651243      0.541470      2.384707
  N      -3.077249      0.773262      2.382162
  H      -0.736235      4.294756      5.821853
  H      -1.764913      3.260070      6.828698
  H      -0.190205      2.537156      4.303842
  H      -0.144409      1.724515      5.892660
  H      -1.358989     -0.262715      1.690250
  H      -1.132795      1.455969      2.037716
  H      -1.619399     -0.723482      4.140042
  H      -0.138078      0.245452      3.957131
  H      -4.580465     -0.155186      6.117523
  H      -3.869972     -0.698013      4.584561
  H      -2.954245      1.584555      6.429839
  H      -2.186650     -0.012984      6.275034
  C     -10.573358      1.582007      7.028940
  C      -9.357534      2.251641      7.634504
  O      -9.335460      3.451715      7.917031
  N      -8.292227      1.398929      7.810728
  C      -7.021605      1.689945      8.319202
  C      -6.101374      0.630331      8.429243
  C      -4.813842      0.859789      8.900236
  C      -4.437970      2.143491      9.276067
  F      -3.150430      2.341191      9.670887
  C      -5.324950      3.222298      9.186408
  C      -4.910555      4.620799      9.533327
  O      -4.179527      4.867098     10.480038
  C      -5.400357      5.731920      8.587534
  C      -5.166774      5.319963      7.156610
  C      -6.235583      5.116761      6.268359
  C      -6.002567      4.463978      5.061548
  N      -4.778720      4.051162      4.726362
  C      -3.713056      4.337864      5.518983
  C      -3.872779      4.976253      6.760116
  C      -6.618411      2.976944      8.701192
  C      -2.146098     -1.615834      9.836515
  C      -2.573496     -2.167020      8.493276
  O      -3.749079     -2.438786      8.226773
  N      -1.545401     -2.339648      7.604064
  C      -1.562762     -2.858563      6.293721
  C      -0.318731     -2.979691      5.646882
  C      -0.240077     -3.502654      4.364403
  C      -1.408009     -3.891376      3.716456
  F      -1.274562     -4.418193      2.471657
  C      -2.665247     -3.776619      4.317549
  C      -3.975595     -4.177840      3.686693
  O      -4.913990     -4.478923      4.410545
  C      -4.167156     -4.042930      2.182452
  C      -4.525511     -2.592942      1.923806
  C      -5.847681     -2.207705      1.659931
  C      -6.113009     -0.840329      1.561794
  N      -5.210127      0.124587      1.751161
  C      -3.934264     -0.233883      2.051857
  C      -3.559116     -1.605571      2.084007
  C      -2.723057     -3.260250      5.624964
  C      -2.949907     -5.911946      9.122880
  C      -4.261175     -6.280438      8.450157
  O      -4.572311     -7.443449      8.196137
  N      -5.041288     -5.189655      8.149705
  C      -6.232345     -5.132074      7.411521
  C      -6.815761     -6.239087      6.769925
  C      -7.945495     -6.062093      5.972342
  C      -8.472682     -4.792537      5.795217
  F      -9.567882     -4.642769      5.000211
  C      -7.939906     -3.676528      6.450207
  C      -8.421540     -2.281195      6.273206
  O      -8.390648     -1.500739      7.224738
  C      -8.810872     -1.812761      4.879008
  C      -8.171770     -0.494625      4.510650
  C      -8.893835      0.505013      3.851678
  C      -8.210574      1.663043      3.473133
  N      -6.916495      1.880338      3.697464
  C      -6.204601      0.918644      4.334044
  C      -6.817258     -0.283390      4.756104
  C      -6.830623     -3.874738      7.280236
  H     -10.400807      1.414433      5.955088
  H     -10.772779      0.604684      7.490233
  H     -11.439242      2.239617      7.154119
  H      -8.430668      0.426251      7.510792
  H      -6.398376     -0.378278      8.138544
  H      -4.093818      0.043465      8.966847
  H      -4.847646      6.641122      8.860765
  H      -6.470873      5.918422      8.765073
  H      -7.253468      5.387138      6.547796
  H      -6.801824      4.196727      4.372632
  H      -3.022300      5.122113      7.426848
  H      -7.334201      3.788397      8.614549
  H      -1.876059     -0.552470      9.745997
  H      -2.981620     -1.704846     10.538178
  H      -1.272692     -2.151585     10.234870
  H      -0.619287     -2.106276      7.953959
  H       0.595123     -2.672058      6.160040
  H       0.717599     -3.622829      3.858367
  H      -3.260982     -4.323829      1.633671
  H      -4.994270     -4.702868      1.892375
  H      -6.639674     -2.946321      1.534687
  H      -7.127485     -0.496180      1.327283
  H      -2.533032     -1.892910      2.316166
  H      -3.697622     -3.185488      6.104795
  H      -2.432043     -6.830879      9.413804
  H      -2.311647     -5.342170      8.430240
  H      -3.121305     -5.289560     10.013452
  H      -4.647298     -4.273412      8.376943
  H      -6.371245     -7.223043      6.890432
  H      -8.412594     -6.910597      5.472201
  H      -9.909900     -1.729922      4.847045
  H      -8.534121     -2.577293      4.139291
  H      -9.951957      0.382298      3.622434
  H      -8.744385      2.465488      2.952995
  H      -6.228796     -1.067471      5.229126
  H      -6.398107     -3.007779      7.781350
  N      -3.725291      3.452632      2.210935
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.733113008367
  N      -2.634331      3.824447      4.960997
  Mo     -3.598033      2.532537      3.570979
  N      -4.890939      1.209678      4.517928
  C      -4.074424      0.239404      5.240305
  C      -2.752182      0.830252      5.751128
  N      -1.861142      1.366797      4.678109
  C      -0.822921      2.291511      5.193978
  C      -1.492063      3.515267      5.794703
  C      -1.245602      0.284251      3.855644
  C      -1.658896      0.563558      2.420686
  N      -3.085374      0.793072      2.404007
  H      -0.770015      4.350126      5.829518
  H      -1.800413      3.318973      6.839093
  H      -0.210187      2.580196      4.328001
  H      -0.170599      1.780323      5.923541
  H      -1.358684     -0.243475      1.732869
  H      -1.139589      1.477616      2.073001
  H      -1.637739     -0.685681      4.189889
  H      -0.154581      0.280908      4.003716
  H      -4.602784     -0.100223      6.146692
  H      -3.880062     -0.660525      4.625728
  H      -2.985411      1.647731      6.445589
  H      -2.212434      0.050406      6.315303
  C     -10.589316      1.593406      6.995240
  C      -9.382026      2.276835      7.603474
  O      -9.367434      3.481220      7.869591
  N      -8.316419      1.431457      7.807507
  C      -7.052157      1.735728      8.325092
  C      -6.131863      0.680018      8.462202
  C      -4.851780      0.917361      8.949847
  C      -4.484263      2.207270      9.313072
  F      -3.204266      2.411532      9.727752
  C      -5.370659      3.283744      9.193998
  C      -4.963168      4.686622      9.527671
  O      -4.237931      4.946399     10.476059
  C      -5.451929      5.787508      8.569697
  C      -5.212446      5.363408      7.143363
  C      -6.277551      5.149548      6.252578
  C      -6.036588      4.489855      5.050935
  N      -4.808934      4.081198      4.722623
  C      -3.747390      4.377951      5.516869
  C      -3.915748      5.022173      6.754297
  C      -6.657288      3.029436      8.693446
  C      -2.026425     -1.721548      9.813286
  C      -2.478176     -2.284028      8.483249
  O      -3.667983     -2.492480      8.216850
  N      -1.459282     -2.518710      7.597080
  C      -1.500370     -3.035217      6.285437
  C      -0.261276     -3.219695      5.644207
  C      -0.203839     -3.736297      4.358052
  C      -1.387600     -4.053541      3.699465
  F      -1.271321     -4.581097      2.453324
  C      -2.641727     -3.871928      4.293259
  C      -3.971828     -4.192783      3.652357
  O      -4.919307     -4.485920      4.368750
  C      -4.157648     -4.031228      2.148381
  C      -4.515383     -2.577241      1.907613
  C      -5.835260     -2.193977      1.633241
  C      -6.102891     -0.826957      1.538210
  N      -5.206141      0.139039      1.745064
  C      -3.934455     -0.216966      2.064262
  C      -3.554068     -1.587720      2.089066
  C      -2.676862     -3.367916      5.606936
  C      -2.914175     -5.925778      9.091612
  C      -4.239199     -6.278529      8.437412
  O      -4.577005     -7.440004      8.209695
  N      -5.005022     -5.178667      8.132919
  C      -6.205480     -5.115144      7.410108
  C      -6.806026     -6.223026      6.786014
  C      -7.945618     -6.044719      6.002693
  C      -8.468593     -4.773426      5.825319
  F      -9.577009     -4.623712      5.048431
  C      -7.921041     -3.656044      6.465774
  C      -8.404313     -2.260083      6.291673
  O      -8.370821     -1.478075      7.242187
  C      -8.816754     -1.797382      4.902241
  C      -8.181184     -0.481461      4.520094
  C      -8.904646      0.505006      3.842195
  C      -8.224732      1.661857      3.451243
  N      -6.933381      1.890518      3.683023
  C      -6.220303      0.940948      4.336572
  C      -6.828694     -0.259861      4.770120
  C      -6.797870     -3.854173      7.277987
  H     -10.406602      1.417353      5.924453
  H     -10.786741      0.618636      7.463413
  H     -11.460355      2.246906      7.107226
  H      -8.445942      0.453418      7.523297
  H      -6.425936     -0.332391      8.180639
  H      -4.132557      0.104485      9.039203
  H      -4.900446      6.698816      8.838579
  H      -6.523544      5.975248      8.740945
  H      -7.298128      5.417448      6.525270
  H      -6.831980      4.214639      4.360560
  H      -3.068678      5.176873      7.423802
  H      -7.374479      3.837719      8.588544
  H      -1.704316     -0.674908      9.697409
  H      -2.866188     -1.751715     10.514618
  H      -1.180918     -2.289698     10.226934
  H      -0.522470     -2.330784      7.946496
  H       0.665012     -2.964505      6.164417
  H       0.749245     -3.905018      3.856783
  H      -3.251717     -4.305114      1.597447
  H      -4.986248     -4.683129      1.844900
  H      -6.622846     -2.934585      1.491210
  H      -7.113525     -0.484679      1.288852
  H      -2.529060     -1.874358      2.325201
  H      -3.646779     -3.237952      6.078462
  H      -2.417604     -6.850070      9.402721
  H      -2.266979     -5.391597      8.379395
  H      -3.062086     -5.275746      9.966783
  H      -4.593233     -4.265067      8.340712
  H      -6.366473     -7.209409      6.907847
  H      -8.425379     -6.894244      5.515952
  H      -9.915996     -1.715001      4.883991
  H      -8.546761     -2.564523      4.161581
  H      -9.961845      0.372809      3.608137
  H      -8.759597      2.453991      2.916049
  H      -6.236720     -1.036528      5.254651
  H      -6.354185     -2.986202      7.768762
  N      -3.748348      3.468057      2.213448
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.732640344248
  N      -2.626854      3.812282      4.970800
  Mo     -3.605958      2.540705      3.570541
  N      -4.897101      1.210134      4.518257
  C      -4.077769      0.222441      5.213058
  C      -2.748171      0.797793      5.724258
  N      -1.867411      1.352509      4.653754
  C      -0.823355      2.266516      5.177959
  C      -1.483472      3.486184      5.796380
  C      -1.257937      0.282731      3.812125
  C      -1.672826      0.589146      2.383505
  N      -3.099496      0.817947      2.371887
  H      -0.756306      4.316363      5.838439
  H      -1.789254      3.281009      6.839747
  H      -0.211991      2.562912      4.313928
  H      -0.171199      1.743911      5.899664
  H      -1.374160     -0.205189      1.679689
  H      -1.156320      1.509984      2.051654
  H      -1.653566     -0.691863      4.127436
  H      -0.166611      0.271606      3.958151
  H      -4.597632     -0.135427      6.119317
  H      -3.898628     -0.667956      4.579017
  H      -2.971284      1.601579      6.437937
  H      -2.202848      0.006268      6.266163
  C     -10.565537      1.585759      6.992339
  C      -9.361431      2.268168      7.606307
  O      -9.350421      3.469184      7.885912
  N      -8.294723      1.422040      7.802898
  C      -7.030385      1.716938      8.323261
  C      -6.114415      0.655513      8.431456
  C      -4.830301      0.878818      8.911705
  C      -4.452175      2.155836      9.297387
  F      -3.165740      2.343533      9.701702
  C      -5.333066      3.238427      9.209982
  C      -4.908023      4.632251      9.559065
  O      -4.179746      4.875612     10.508417
  C      -5.405909      5.744332      8.620456
  C      -5.181443      5.336801      7.187071
  C      -6.253409      5.136167      6.302072
  C      -6.024618      4.489865      5.090690
  N      -4.801671      4.081727      4.746034
  C      -3.733221      4.362590      5.538790
  C      -3.889013      4.992449      6.784540
  C      -6.626010      3.000399      8.715546
  C      -2.204998     -1.675561      9.766956
  C      -2.632854     -2.224460      8.423813
  O      -3.819583     -2.383778      8.113426
  N      -1.590166     -2.520878      7.584306
  C      -1.601446     -3.063250      6.283076
  C      -0.348979     -3.302146      5.687370
  C      -0.269273     -3.826912      4.405890
  C      -1.440829     -4.106129      3.709560
  F      -1.300311     -4.657780      2.476631
  C      -2.707202     -3.880909      4.261789
  C      -4.029641     -4.179955      3.593990
  O      -4.991780     -4.468754      4.292275
  C      -4.192627     -4.009138      2.087285
  C      -4.531386     -2.547469      1.850412
  C      -5.848107     -2.157797      1.569641
  C      -6.113115     -0.790895      1.487571
  N      -5.216815      0.170586      1.709679
  C      -3.947045     -0.190212      2.027416
  C      -3.566857     -1.561308      2.039818
  C      -2.764626     -3.362516      5.568797
  C      -2.885494     -5.791336      9.276798
  C      -4.163034     -6.176366      8.550883
  O      -4.446282     -7.343385      8.281761
  N      -4.949397     -5.097559      8.223220
  C      -6.115504     -5.066703      7.444371
  C      -6.644145     -6.188731      6.780406
  C      -7.755768     -6.045202      5.951509
  C      -8.323485     -4.793888      5.767988
  F      -9.405050     -4.679033      4.948331
  C      -7.847637     -3.664369      6.442370
  C      -8.383753     -2.288262      6.270683
  O      -8.413114     -1.521964      7.232091
  C      -8.792036     -1.826318      4.879827
  C      -8.182872     -0.490594      4.520888
  C      -8.918688      0.504154      3.868074
  C      -8.249895      1.677194      3.503107
  N      -6.955909      1.908894      3.724253
  C      -6.230517      0.947853      4.348980
  C      -6.833020     -0.260676      4.769727
  C      -6.751915     -3.828748      7.300085
  H     -10.384857      1.429363      5.917602
  H     -10.754517      0.601922      7.444460
  H     -11.441058      2.230370      7.118565
  H      -8.420228      0.446647      7.504387
  H      -6.415303     -0.349590      8.133990
  H      -4.121821      0.057302      8.973509
  H      -4.854010      6.654903      8.890289
  H      -6.475460      5.927366      8.807873
  H      -7.270527      5.403144      6.587425
  H      -6.827070      4.225251      4.403696
  H      -3.036010      5.134508      7.448719
  H      -7.339176      3.814250      8.630328
  H      -1.835653     -0.644147      9.658564
  H      -3.067705     -1.668413     10.439960
  H      -1.399406     -2.277260     10.210808
  H      -0.661646     -2.360381      7.966877
  H       0.568625     -3.076901      6.235367
  H       0.692437     -4.036261      3.937867
  H      -3.289225     -4.294827      1.538722
  H      -5.033222     -4.641054      1.778066
  H      -6.638332     -2.893886      1.420966
  H      -7.122589     -0.444967      1.239549
  H      -2.542612     -1.850329      2.271907
  H      -3.743466     -3.208861      6.013015
  H      -2.381818     -6.703112      9.612007
  H      -2.215864     -5.238361      8.600985
  H      -3.098134     -5.148100     10.143103
  H      -4.582444     -4.174228      8.471321
  H      -6.171947     -7.158592      6.910642
  H      -8.179813     -6.906237      5.434518
  H      -9.893290     -1.769373      4.852090
  H      -8.497208     -2.577080      4.132434
  H      -9.975655      0.367993      3.634437
  H      -8.795485      2.479396      2.994965
  H      -6.235008     -1.040521      5.238212
  H      -6.367673     -2.950671      7.822886
  N      -3.747945      3.498073      2.226344
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.733339020338
  N      -2.628240      3.802071      4.968964
  Mo     -3.597180      2.518673      3.574073
  N      -4.894798      1.197190      4.517992
  C      -4.082859      0.217769      5.233301
  C      -2.758182      0.799532      5.749309
  N      -1.866288      1.340373      4.679989
  C      -0.825317      2.259036      5.201263
  C      -1.489757      3.484051      5.804444
  C      -1.253188      0.261664      3.851281
  C      -1.659898      0.556248      2.417296
  N      -3.086815      0.784178      2.396843
  H      -0.763337      4.314961      5.843624
  H      -1.801820      3.286791      6.847524
  H      -0.208831      2.547515      4.337982
  H      -0.177180      1.742965      5.931178
  H      -1.355564     -0.242262      1.721188
  H      -1.141273      1.475167      2.082355
  H      -1.652514     -0.709092      4.174085
  H      -0.162813      0.250099      4.003981
  H      -4.612550     -0.127701      6.137108
  H      -3.893521     -0.678534      4.611466
  H      -2.987966      1.612655      6.450011
  H      -2.220543      0.014063      6.307183
  C     -10.597968      1.601894      6.991105
  C      -9.387027      2.280568      7.596875
  O      -9.366862      3.485098      7.861495
  N      -8.326015      1.429532      7.801721
  C      -7.059661      1.726635      8.318029
  C      -6.142656      0.666648      8.443980
  C      -4.860236      0.895685      8.928583
  C      -4.485866      2.180357      9.300517
  F      -3.202788      2.376351      9.710602
  C      -5.368112      3.261133      9.192994
  C      -4.950414      4.659962      9.531798
  O      -4.223355      4.911683     10.480603
  C      -5.438877      5.766492      8.580414
  C      -5.199856      5.348550      7.152103
  C      -6.265191      5.141206      6.260352
  C      -6.027000      4.483165      5.057427
  N      -4.801349      4.069950      4.728277
  C      -3.738934      4.359946      5.524137
  C      -3.904210      5.002621      6.762596
  C      -6.657750      3.015659      8.695277
  C      -2.073979     -1.693478      9.802094
  C      -2.515153     -2.246122      8.464540
  O      -3.703668     -2.442430      8.183472
  N      -1.486569     -2.490858      7.592174
  C      -1.513438     -3.015798      6.283531
  C      -0.268526     -3.202043      5.654447
  C      -0.199886     -3.721187      4.369910
  C      -1.377241     -4.043691      3.702555
  F      -1.249478     -4.581167      2.461961
  C      -2.636454     -3.865420      4.286346
  C      -3.960723     -4.205501      3.643298
  O      -4.906175     -4.504166      4.359773
  C      -4.148189     -4.044132      2.139320
  C      -4.508092     -2.589684      1.900530
  C      -5.829570     -2.209435      1.629596
  C      -6.101441     -0.843179      1.539488
  N      -5.207069      0.124567      1.746526
  C      -3.933253     -0.228442      2.059746
  C      -3.548520     -1.597953      2.079828
  C      -2.683031     -3.353687      5.596358
  C      -2.887880     -5.884978      9.093956
  C      -4.210021     -6.241604      8.436278
  O      -4.538873     -7.403477      8.198272
  N      -4.979235     -5.144172      8.131554
  C      -6.177735     -5.085057      7.405430
  C      -6.766752     -6.193917      6.771478
  C      -7.905810     -6.021082      5.986554
  C      -8.440538     -4.753585      5.817093
  F      -9.549209     -4.608167      5.039679
  C      -7.904488     -3.635838      6.466149
  C      -8.405858     -2.245596      6.303823
  O      -8.411330     -1.480450      7.268451
  C      -8.841421     -1.778394      4.923052
  C      -8.198816     -0.466688      4.535894
  C      -8.918649      0.526234      3.863521
  C      -8.231830      1.678615      3.471315
  N      -6.936846      1.896640      3.694864
  C      -6.227388      0.939900      4.342069
  C      -6.843750     -0.255910      4.778237
  C      -6.781939     -3.829108      7.280916
  H     -10.425390      1.445256      5.915459
  H     -10.786895      0.618711      7.444624
  H     -11.470430      2.249886      7.122405
  H      -8.460495      0.451377      7.517299
  H      -6.440966     -0.342675      8.156757
  H      -4.146532      0.077421      9.007702
  H      -4.887914      6.677129      8.852373
  H      -6.510438      5.952585      8.753064
  H      -7.284693      5.411544      6.534287
  H      -6.823509      4.213191      4.366138
  H      -3.056577      5.151401      7.432501
  H      -7.371549      3.827709      8.597917
  H      -1.756942     -0.644383      9.696788
  H      -2.917219     -1.733943     10.498744
  H      -1.228238     -2.260930     10.215825
  H      -0.553680     -2.304400      7.952321
  H       0.653022     -2.944314      6.181466
  H       0.757516     -3.891224      3.877527
  H      -3.243794     -4.317433      1.585861
  H      -4.978105     -4.694945      1.838069
  H      -6.615827     -2.951507      1.488741
  H      -7.114074     -0.502969      1.295185
  H      -2.522233     -1.882107      2.311548
  H      -3.656661     -3.229796      6.061486
  H      -2.400789     -6.806021      9.428663
  H      -2.231594     -5.372738      8.374088
  H      -3.036731     -5.213845      9.952559
  H      -4.573432     -4.230001      8.348696
  H      -6.318236     -7.176837      6.887570
  H      -8.376072     -6.871490      5.492308
  H      -9.939965     -1.681930      4.927592
  H      -8.594834     -2.544228      4.173715
  H      -9.978147      0.403052      3.635477
  H      -8.763841      2.476451      2.942011
  H      -6.255678     -1.037084      5.258884
  H      -6.348059     -2.960855      7.779584
  N      -3.739290      3.460866      2.220168
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.733272142438
  N      -2.638391      3.806395      4.963779
  Mo     -3.606686      2.514192      3.576450
  N      -4.905605      1.195320      4.524811
  C      -4.094070      0.223744      5.251941
  C      -2.770691      0.811623      5.763209
  N      -1.876739      1.343688      4.689930
  C      -0.835611      2.265171      5.205535
  C      -1.500235      3.493543      5.801316
  C      -1.262880      0.260506      3.866777
  C      -1.665749      0.552639      2.431234
  N      -3.093763      0.775099      2.406023
  H      -0.774064      4.324869      5.836014
  H      -1.812392      3.301443      6.845417
  H      -0.218612      2.547962      4.340636
  H      -0.187849      1.753078      5.938624
  H      -1.355534     -0.243951      1.735684
  H      -1.149584      1.473981      2.098776
  H      -1.665135     -0.707923      4.190648
  H      -0.173091      0.247100      4.023221
  H      -4.624232     -0.113219      6.157914
  H      -3.901238     -0.678389      4.639699
  H      -3.002144      1.631361      6.455543
  H      -2.233693      0.032045      6.329878
  C     -10.559979      1.566249      7.007752
  C      -9.356413      2.264270      7.607140
  O      -9.345210      3.474400      7.846080
  N      -8.290097      1.425174      7.831114
  C      -7.024898      1.741064      8.339351
  C      -6.097659      0.691410      8.474771
  C      -4.816438      0.936818      8.954446
  C      -4.454221      2.229532      9.312170
  F      -3.172850      2.442095      9.718688
  C      -5.347481      3.300908      9.194859
  C      -4.945824      4.706989      9.522146
  O      -4.208223      4.973330     10.459180
  C      -5.445462      5.800532      8.561689
  C      -5.209591      5.365413      7.138050
  C      -6.276643      5.148205      6.250459
  C      -6.038740      4.483069      5.051252
  N      -4.812181      4.070142      4.722832
  C      -3.749425      4.367545      5.514989
  C      -3.914561      5.018121      6.749382
  C      -6.635001      3.038263      8.700464
  C      -2.075430     -1.691164      9.814041
  C      -2.507265     -2.267777      8.483483
  O      -3.692448     -2.489846      8.206820
  N      -1.477576     -2.493149      7.608055
  C      -1.499091     -3.010315      6.296430
  C      -0.252775     -3.163651      5.661078
  C      -0.176705     -3.674615      4.373712
  C      -1.349289     -4.018462      3.708530
  F      -1.216639     -4.540725      2.461972
  C      -2.609752     -3.869741      4.297418
  C      -3.926907     -4.225460      3.649727
  O      -4.866785     -4.555584      4.359980
  C      -4.108713     -4.061554      2.145772
  C      -4.490051     -2.612473      1.912756
  C      -5.814176     -2.243968      1.640159
  C      -6.096820     -0.879361      1.549800
  N      -5.210857      0.096566      1.757795
  C      -3.934561     -0.245323      2.074528
  C      -3.539774     -1.612397      2.096244
  C      -2.664047     -3.369612      5.611766
  C      -2.911001     -5.935847      9.029034
  C      -4.242145     -6.277933      8.381856
  O      -4.594919     -7.437542      8.167946
  N      -4.996718     -5.171660      8.071909
  C      -6.204308     -5.101421      7.362187
  C      -6.817344     -6.207682      6.747024
  C      -7.970811     -6.027806      5.985690
  C      -8.496946     -4.756115      5.820572
  F      -9.626118     -4.608401      5.073718
  C      -7.935085     -3.639014      6.450015
  C      -8.437045     -2.246381      6.304081
  O      -8.369327     -1.470902      7.258339
  C      -8.875041     -1.762920      4.930326
  C      -8.214787     -0.460375      4.539264
  C      -8.926366      0.529987      3.853891
  C      -8.232108      1.673674      3.451384
  N      -6.938156      1.888531      3.681173
  C      -6.236725      0.937193      4.344528
  C      -6.859304     -0.253482      4.787319
  C      -6.795508     -3.839000      7.239239
  H     -10.386284      1.404619      5.933076
  H     -10.737041      0.583961      7.468182
  H     -11.440060      2.204907      7.134785
  H      -8.417185      0.441455      7.565711
  H      -6.386771     -0.323491      8.197576
  H      -4.094487      0.126083      9.039067
  H      -4.897176      6.716324      8.821500
  H      -6.517376      5.983466      8.735477
  H      -7.296121      5.420076      6.523372
  H      -6.835401      4.207697      4.362605
  H      -3.066215      5.173124      7.417170
  H      -7.357176      3.842331      8.597021
  H      -1.790534     -0.633740      9.697845
  H      -2.913748     -1.749993     10.515357
  H      -1.210865     -2.229214     10.228315
  H      -0.547155     -2.287793      7.964605
  H       0.664677     -2.887769      6.186329
  H       0.782645     -3.819279      3.876823
  H      -3.193758     -4.312271      1.598733
  H      -4.921456     -4.729162      1.833523
  H      -6.593169     -2.992869      1.494413
  H      -7.110693     -0.547776      1.299388
  H      -2.511209     -1.889569      2.328251
  H      -3.639198     -3.264968      6.079362
  H      -2.451747     -6.857676      9.399261
  H      -2.239284     -5.472559      8.290383
  H      -3.038941     -5.227486      9.860860
  H      -4.575970     -4.262040      8.277920
  H      -6.377947     -7.194966      6.861885
  H      -8.461419     -6.876661      5.508714
  H      -9.970749     -1.644167      4.947617
  H      -8.651265     -2.529226      4.174292
  H      -9.986114      0.410703      3.624163
  H      -8.757420      2.467496      2.909162
  H      -6.275003     -1.032744      5.276573
  H      -6.343653     -2.972379      7.725253
  N      -3.748098      3.448491      2.216806
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.733576249746
  N      -2.632249      3.777242      4.977139
  Mo     -3.607480      2.498517      3.582009
  N      -4.912466      1.180985      4.520938
  C      -4.106734      0.197702      5.237843
  C      -2.780832      0.773280      5.757480
  N      -1.884240      1.310820      4.690230
  C      -0.839257      2.223556      5.213289
  C      -1.497671      3.452302      5.815078
  C      -1.274996      0.231983      3.858795
  C      -1.674587      0.539244      2.425278
  N      -3.102042      0.763459      2.401989
  H      -0.766401      4.278878      5.856122
  H      -1.813310      3.256376      6.857399
  H      -0.219163      2.508263      4.351296
  H      -0.195444      1.703759      5.944469
  H      -1.364869     -0.251205      1.722289
  H      -1.157375      1.463184      2.102130
  H      -1.684203     -0.737408      4.173107
  H      -0.185536      0.210213      4.016856
  H      -4.639823     -0.148184      6.139132
  H      -3.917858     -0.697504      4.614141
  H      -3.008489      1.587065      6.458084
  H      -2.248096     -0.014758      6.316294
  C     -10.596362      1.632415      6.972582
  C      -9.382427      2.302878      7.582101
  O      -9.347985      3.511374      7.826852
  N      -8.334790      1.441311      7.808599
  C      -7.067369      1.730675      8.326381
  C      -6.158750      0.664435      8.458979
  C      -4.876130      0.884824      8.947158
  C      -4.493163      2.168335      9.315146
  F      -3.210109      2.356163      9.728610
  C      -5.367044      3.255506      9.200565
  C      -4.941359      4.652589      9.536014
  O      -4.208169      4.902285     10.480876
  C      -5.430668      5.760509      8.586640
  C      -5.195103      5.339580      7.158396
  C      -6.262058      5.136816      6.267286
  C      -6.027449      4.477168      5.064414
  N      -4.803790      4.056597      4.735529
  C      -3.740009      4.342254      5.530647
  C      -3.901666      4.987263      6.768375
  C      -6.656990      3.017952      8.699810
  C      -2.044695     -1.657601      9.799551
  C      -2.480588     -2.230695      8.469024
  O      -3.667694     -2.444417      8.193416
  N      -1.451211     -2.469069      7.596105
  C      -1.473011     -2.997891      6.288676
  C      -0.226897     -3.160041      5.655410
  C      -0.151953     -3.680412      4.371673
  C      -1.324836     -4.028092      3.709010
  F      -1.191474     -4.563865      2.468379
  C      -2.585363     -3.873549      4.296802
  C      -3.904458     -4.241787      3.658041
  O      -4.835709     -4.576881      4.376951
  C      -4.103410     -4.076227      2.155965
  C      -4.491284     -2.627400      1.928295
  C      -5.820694     -2.263970      1.674619
  C      -6.110217     -0.900608      1.588580
  N      -5.225096      0.078427      1.783270
  C      -3.942941     -0.258879      2.080448
  C      -3.542333     -1.623705      2.097055
  C      -2.638161     -3.360209      5.606077
  C      -2.877338     -5.858613      9.017675
  C      -4.205436     -6.214228      8.371556
  O      -4.535223     -7.375977      8.133851
  N      -4.976864     -5.116220      8.074611
  C      -6.182960     -5.056458      7.361856
  C      -6.774778     -6.164593      6.729281
  C      -7.925705     -5.993798      5.962009
  C      -8.470437     -4.728484      5.808280
  F      -9.594726     -4.587220      5.052710
  C      -7.930055     -3.610645      6.454250
  C      -8.452806     -2.225627      6.316332
  O      -8.425841     -1.463455      7.283364
  C      -8.904959     -1.742000      4.946914
  C      -8.234848     -0.446782      4.546117
  C      -8.939220      0.545684      3.856292
  C      -8.236948      1.683327      3.449977
  N      -6.940990      1.889396      3.677836
  C      -6.246061      0.933939      4.342074
  C      -6.877681     -0.250137      4.790008
  C      -6.793355     -3.802075      7.250218
  H     -10.426359      1.490040      5.894542
  H     -10.786145      0.643889      7.413914
  H     -11.467529      2.280408      7.113145
  H      -8.479471      0.461181      7.536758
  H      -6.463428     -0.343692      8.173901
  H      -4.169545      0.060822      9.030146
  H      -4.876640      6.669678      8.857108
  H      -6.501558      5.949109      8.760405
  H      -7.280127      5.412476      6.541356
  H      -6.825225      4.211858      4.373018
  H      -3.052950      5.132391      7.437777
  H      -7.364303      3.835174      8.597135
  H      -1.766590     -0.598236      9.685682
  H      -2.879049     -1.723331     10.504976
  H      -1.175283     -2.192324     10.207631
  H      -0.520174     -2.267695      7.953084
  H       0.691047     -2.882144      6.178593
  H       0.807166     -3.831446      3.876347
  H      -3.195705     -4.326627      1.597030
  H      -4.919967     -4.743290      1.853663
  H      -6.598933     -3.015833      1.541285
  H      -7.129599     -0.572787      1.355149
  H      -2.509538     -1.896226      2.313393
  H      -3.612695     -3.249058      6.071872
  H      -2.409159     -6.775394      9.389261
  H      -2.210821     -5.391755      8.276375
  H      -3.010498     -5.148965      9.847386
  H      -4.571131     -4.202671      8.295925
  H      -6.319863     -7.145865      6.834284
  H      -8.399117     -6.844224      5.470735
  H      -9.998975     -1.609318      4.979110
  H      -8.700211     -2.511279      4.188970
  H      -9.999696      0.433367      3.627402
  H      -8.756833      2.479297      2.905861
  H      -6.299124     -1.031479      5.282070
  H      -6.357381     -2.934377      7.748616
  N      -3.743500      3.441487      2.227992
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.733649463765
  N      -2.636117      3.778320      4.957601
  Mo     -3.612537      2.492127      3.570004
  N      -4.913730      1.177777      4.519117
  C      -4.106750      0.195591      5.235899
  C      -2.779862      0.773238      5.751620
  N      -1.886344      1.310238      4.681937
  C      -0.842289      2.226496      5.200584
  C      -1.501548      3.457250      5.797138
  C      -1.275559      0.232073      3.851578
  C      -1.673033      0.541997      2.417870
  N      -3.102499      0.755347      2.391549
  H      -0.770646      4.284327      5.835007
  H      -1.817433      3.265634      6.840163
  H      -0.222508      2.507959      4.337331
  H      -0.197701      1.710830      5.934050
  H      -1.354722     -0.241806      1.711265
  H      -1.162942      1.471857      2.101122
  H      -1.686180     -0.737228      4.163030
  H      -0.186526      0.209150      4.012423
  H      -4.637197     -0.148627      6.139327
  H      -3.920231     -0.700750      4.612942
  H      -3.006916      1.588192      6.451134
  H      -2.244871     -0.012627      6.310905
  C     -10.601380      1.616997      7.011459
  C      -9.383172      2.295950      7.602604
  O      -9.349545      3.507006      7.834326
  N      -8.332982      1.437999      7.831362
  C      -7.060969      1.734219      8.334012
  C      -6.146378      0.672102      8.458460
  C      -4.859414      0.898594      8.931924
  C      -4.477377      2.184203      9.293057
  F      -3.190472      2.377746      9.691983
  C      -5.356929      3.267771      9.186207
  C      -4.933221      4.667307      9.514997
  O      -4.187002      4.920691     10.448469
  C      -5.430345      5.770599      8.563911
  C      -5.196973      5.346478      7.136146
  C      -6.265654      5.136948      6.248720
  C      -6.032677      4.472018      5.048628
  N      -4.808936      4.052997      4.718514
  C      -3.743827      4.345072      5.509518
  C      -3.903487      4.996176      6.744203
  C      -6.651544      3.023725      8.700842
  C      -2.092240     -1.671138      9.824460
  C      -2.512815     -2.237121      8.485937
  O      -3.696886     -2.446181      8.195001
  N      -1.473165     -2.472167      7.624450
  C      -1.478636     -2.994142      6.314321
  C      -0.225677     -3.142683      5.691368
  C      -0.135258     -3.654909      4.405350
  C      -1.299260     -4.010013      3.731212
  F      -1.152505     -4.537848      2.488710
  C      -2.565499     -3.872221      4.309844
  C      -3.872868     -4.261888      3.660698
  O      -4.804602     -4.609927      4.372473
  C      -4.061974     -4.095530      2.157657
  C      -4.461570     -2.650298      1.926069
  C      -5.794092     -2.299113      1.672016
  C      -6.094887     -0.938523      1.581540
  N      -5.218592      0.048537      1.774457
  C      -3.934088     -0.276313      2.074411
  C      -3.521333     -1.637921      2.092505
  C      -2.634609     -3.363743      5.620136
  C      -2.878095     -5.896916      8.977305
  C      -4.206883     -6.239225      8.325737
  O      -4.537333     -7.396087      8.066682
  N      -4.976739     -5.135023      8.048075
  C      -6.183632     -5.061063      7.338389
  C      -6.778244     -6.157669      6.688049
  C      -7.930505     -5.972832      5.926460
  C      -8.473364     -4.704181      5.794203
  F      -9.600459     -4.549847      5.045472
  C      -7.928349     -3.597268      6.455351
  C      -8.451233     -2.210360      6.341295
  O      -8.442896     -1.471062      7.326481
  C      -8.931596     -1.708565      4.988515
  C      -8.250294     -0.420331      4.581985
  C      -8.951708      0.576119      3.894644
  C      -8.243608      1.707156      3.480790
  N      -6.943719      1.901985      3.695989
  C      -6.251148      0.941430      4.355264
  C      -6.889695     -0.234726      4.814558
  C      -6.791953     -3.804291      7.248035
  H     -10.451550      1.490659      5.928336
  H     -10.770540      0.621063      7.444102
  H     -11.477319      2.252689      7.176853
  H      -8.478531      0.454667      7.570784
  H      -6.449862     -0.337928      8.179686
  H      -4.149986      0.076226      9.008973
  H      -4.880077      6.683456      8.829513
  H      -6.501565      5.954516      8.740039
  H      -7.283866      5.409784      6.524932
  H      -6.831849      4.200935      4.360851
  H      -3.053369      5.145802      7.410756
  H      -7.363225      3.837673      8.604514
  H      -1.835285     -0.605248      9.722550
  H      -2.927682     -1.760086     10.526131
  H      -1.213949     -2.192484     10.230588
  H      -0.546763     -2.271182      7.993343
  H       0.685278     -2.859667      6.223831
  H       0.829269     -3.794604      3.917310
  H      -3.147221     -4.337281      1.605907
  H      -4.870021     -4.769893      1.848911
  H      -6.566147     -3.057813      1.541876
  H      -7.117231     -0.619862      1.348122
  H      -2.486428     -1.901596      2.308728
  H      -3.614032     -3.265901      6.078979
  H      -2.427510     -6.816205      9.364254
  H      -2.199764     -5.453659      8.232163
  H      -3.002743     -5.172445      9.795178
  H      -4.569839     -4.227175      8.288393
  H      -6.324195     -7.140981      6.775665
  H      -8.406168     -6.814291      5.422193
  H     -10.021575     -1.554643      5.052232
  H      -8.761953     -2.472634      4.217425
  H     -10.014746      0.471990      3.674101
  H      -8.761251      2.506199      2.939164
  H      -6.313143     -1.019357      5.303282
  H      -6.353335     -2.945909      7.759476
  N      -3.751063      3.430149      2.212829
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.733798973670
  N      -2.632349      3.756584      4.978065
  Mo     -3.613560      2.477583      3.586305
  N      -4.923549      1.166797      4.528736
  C      -4.124774      0.182280      5.251477
  C      -2.795812      0.751682      5.770326
  N      -1.897543      1.283639      4.702818
  C      -0.849420      2.192708      5.225102
  C      -1.503271      3.426152      5.821603
  C      -1.291478      0.204534      3.871040
  C      -1.677889      0.526622      2.436875
  N      -3.107003      0.741674      2.402789
  H      -0.767229      4.248440      5.864288
  H      -1.824829      3.234483      6.862859
  H      -0.225383      2.471646      4.364123
  H      -0.210086      1.672474      5.959982
  H      -1.355492     -0.251195      1.725341
  H      -1.165397      1.458934      2.131779
  H      -1.714180     -0.762609      4.172955
  H      -0.203791      0.169566      4.038956
  H      -4.660004     -0.157437      6.153986
  H      -3.942229     -0.716351      4.630842
  H      -3.019439      1.567846      6.469624
  H      -2.266179     -0.037199      6.330433
  C     -10.623806      1.668597      6.970479
  C      -9.402499      2.330880      7.573892
  O      -9.350740      3.543087      7.795931
  N      -8.369529      1.457623      7.821828
  C      -7.097615      1.737946      8.333383
  C      -6.196789      0.664726      8.462170
  C      -4.910158      0.875295      8.943794
  C      -4.514643      2.155344      9.308374
  F      -3.227555      2.332261      9.714365
  C      -5.380295      3.249605      9.198370
  C      -4.940071      4.643119      9.530735
  O      -4.195333      4.886160     10.468043
  C      -5.425019      5.754166      8.582694
  C      -5.190206      5.333825      7.153976
  C      -6.257246      5.134114      6.262396
  C      -6.024902      4.470842      5.061266
  N      -4.803012      4.044402      4.733620
  C      -3.738685      4.327170      5.529018
  C      -3.897829      4.976094      6.764923
  C      -6.674981      3.021705      8.705127
  C      -2.055238     -1.629225      9.784449
  C      -2.482003     -2.205115      8.452134
  O      -3.668786     -2.397479      8.160790
  N      -1.443712     -2.466184      7.596122
  C      -1.453323     -3.002670      6.292009
  C      -0.201876     -3.166763      5.669901
  C      -0.116379     -3.690788      4.388225
  C      -1.283411     -4.043919      3.718399
  F      -1.142340     -4.582875      2.479977
  C      -2.547896     -3.894279      4.297633
  C      -3.856905     -4.287429      3.654164
  O      -4.783819     -4.640112      4.369691
  C      -4.054644     -4.112389      2.153402
  C      -4.457303     -2.666396      1.931936
  C      -5.792540     -2.318587      1.688777
  C      -6.098053     -0.958837      1.605568
  N      -5.223869      0.030029      1.796757
  C      -3.936330     -0.291687      2.086910
  C      -3.518998     -1.652014      2.097028
  C      -2.612243     -3.372460      5.602909
  C      -2.838226     -5.831920      8.944616
  C      -4.167328     -6.185685      8.300104
  O      -4.484706     -7.344557      8.034079
  N      -4.950479     -5.088400      8.031128
  C      -6.161679     -5.024177      7.328473
  C      -6.749367     -6.126247      6.680600
  C      -7.908035     -5.952554      5.926798
  C      -8.465615     -4.689571      5.799834
  F      -9.601939     -4.549317      5.062544
  C      -7.927189     -3.576937      6.457427
  C      -8.471026     -2.197380      6.353063
  O      -8.450367     -1.457111      7.337475
  C      -8.964026     -1.692247      5.006687
  C      -8.269155     -0.414861      4.586501
  C      -8.962038      0.579526      3.886998
  C      -8.245268      1.701988      3.464909
  N      -6.945011      1.891747      3.684528
  C      -6.261002      0.934129      4.356902
  C      -6.908581     -0.235081      4.823107
  C      -6.782291     -3.773273      7.241436
  H     -10.472026      1.560491      5.885581
  H     -10.800870      0.666750      7.385608
  H     -11.496168      2.307225      7.143845
  H      -8.527023      0.474827      7.565613
  H      -6.510944     -0.341255      8.180693
  H      -4.212658      0.043344      9.023695
  H      -4.868378      6.661731      8.853072
  H      -6.495289      5.945985      8.756061
  H      -7.274615      5.412036      6.536558
  H      -6.823694      4.207424      4.370200
  H      -3.048664      5.118520      7.434200
  H      -7.376068      3.844402      8.605088
  H      -1.806801     -0.562155      9.673530
  H      -2.885270     -1.718473     10.492501
  H      -1.170912     -2.141737     10.188403
  H      -0.515655     -2.272355      7.964549
  H       0.711546     -2.885186      6.198836
  H       0.846621     -3.841374      3.900425
  H      -3.143299     -4.350733      1.594292
  H      -4.865208     -4.784392      1.846513
  H      -6.563257     -3.079065      1.561504
  H      -7.122285     -0.642888      1.378069
  H      -2.481655     -1.913692      2.303179
  H      -3.590180     -3.265729      6.062819
  H      -2.392119     -6.742378      9.356973
  H      -2.157986     -5.415423      8.185692
  H      -2.957570     -5.083118      9.740869
  H      -4.552901     -4.178161      8.277507
  H      -6.284159     -7.104660      6.763762
  H      -8.378402     -6.798324      5.424810
  H     -10.049717     -1.518173      5.088289
  H      -8.820045     -2.459254      4.233744
  H     -10.025343      0.480414      3.664171
  H      -8.756207      2.499715      2.915121
  H      -6.338884     -1.016988      5.324464
  H      -6.349236     -2.910755      7.750989
  N      -3.741556      3.419730      2.230910
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.733857852932
  N      -2.642298      3.760026      4.973773
  Mo     -3.628974      2.486169      3.580147
  N      -4.937615      1.169310      4.518718
  C      -4.138862      0.184024      5.240342
  C      -2.809248      0.751502      5.758675
  N      -1.912752      1.286457      4.690953
  C      -0.862215      2.192539      5.213268
  C      -1.512716      3.424889      5.814728
  C      -1.309481      0.211385      3.852476
  C      -1.694979      0.545647      2.420431
  N      -3.125151      0.754633      2.388814
  H      -0.775134      4.245723      5.859121
  H      -1.833140      3.230205      6.855744
  H      -0.239699      2.473243      4.351735
  H      -0.221763      1.669492      5.945220
  H      -1.368871     -0.223650      1.701331
  H      -1.186661      1.483325      2.124682
  H      -1.737545     -0.756043      4.145879
  H      -0.222209      0.169875      4.021748
  H      -4.673630     -0.157010      6.142123
  H      -3.956458     -0.713309      4.617774
  H      -3.031386      1.565686      6.460685
  H      -2.279052     -0.039218      6.315540
  C     -10.582855      1.643779      6.972855
  C      -9.365172      2.312066      7.577146
  O      -9.314885      3.526962      7.784334
  N      -8.333296      1.442141      7.840500
  C      -7.061829      1.729439      8.349017
  C      -6.157235      0.660124      8.481825
  C      -4.871037      0.877036      8.961574
  C      -4.480003      2.159960      9.320706
  F      -3.192842      2.343214      9.723331
  C      -5.350038      3.250619      9.207166
  C      -4.915139      4.646882      9.533836
  O      -4.172742      4.897054     10.471240
  C      -5.418380      5.754256      8.591578
  C      -5.191123      5.334006      7.161590
  C      -6.262175      5.134754      6.274622
  C      -6.034170      4.476464      5.069721
  N      -4.813394      4.050706      4.735766
  C      -3.746349      4.330662      5.528430
  C      -3.900714      4.977016      6.766297
  C      -6.643773      3.016296      8.714833
  C      -2.050859     -1.647658      9.797575
  C      -2.473084     -2.218060      8.461178
  O      -3.658382     -2.415272      8.168122
  N      -1.432344     -2.472928      7.606080
  C      -1.438011     -2.998854      6.297851
  C      -0.185238     -3.150033      5.675250
  C      -0.094739     -3.668828      4.391741
  C      -1.258823     -4.027016      3.719580
  F      -1.113699     -4.560674      2.479245
  C      -2.524872     -3.887551      4.298442
  C      -3.829988     -4.289771      3.652846
  O      -4.747916     -4.670564      4.365342
  C      -4.030999     -4.108272      2.153619
  C      -4.450803     -2.666693      1.939777
  C      -5.792702     -2.331903      1.715589
  C      -6.112042     -0.974994      1.637396
  N      -5.244394      0.022291      1.815404
  C      -3.949144     -0.286925      2.085351
  C      -3.519664     -1.643727      2.091234
  C      -2.594178     -3.373997      5.606528
  C      -2.882808     -5.821920      8.985115
  C      -4.200948     -6.176953      8.319440
  O      -4.505455     -7.334674      8.034651
  N      -4.987272     -5.081812      8.048998
  C      -6.187552     -5.017897      7.328431
  C      -6.763840     -6.121033      6.671926
  C      -7.913310     -5.949549      5.904433
  C      -8.474036     -4.688201      5.773171
  F      -9.604042     -4.554123      5.025434
  C      -7.946758     -3.573910      6.438008
  C      -8.499243     -2.197655      6.335590
  O      -8.474179     -1.456597      7.319774
  C      -8.988597     -1.686303      4.991067
  C      -8.280870     -0.417272      4.563856
  C      -8.969397      0.571844      3.851775
  C      -8.250401      1.690288      3.424336
  N      -6.952195      1.882993      3.652625
  C      -6.272698      0.932450      4.339105
  C      -6.921600     -0.235933      4.807189
  C      -6.809267     -3.768363      7.233641
  H     -10.438895      1.560385      5.884807
  H     -10.743810      0.631813      7.369316
  H     -11.462264      2.267477      7.164901
  H      -8.489149      0.456663      7.594896
  H      -6.467439     -0.348157      8.204643
  H      -4.170572      0.047516      9.042808
  H      -4.866238      6.665987      8.857129
  H      -6.488784      5.937851      8.772854
  H      -7.278442      5.411894      6.553708
  H      -6.835477      4.216190      4.380704
  H      -3.048777      5.117646      7.432460
  H      -7.347210      3.836619      8.609854
  H      -1.841718     -0.570958      9.697891
  H      -2.870633     -1.773322     10.512225
  H      -1.145377     -2.133462     10.187091
  H      -0.505510     -2.280366      7.978166
  H       0.725840     -2.865003      6.206425
  H       0.869853     -3.811120      3.904512
  H      -3.117270     -4.332796      1.593058
  H      -4.833086     -4.789116      1.843366
  H      -6.557939     -3.099631      1.599247
  H      -7.141810     -0.669248      1.421566
  H      -2.476894     -1.896359      2.281316
  H      -3.573254     -3.274999      6.066234
  H      -2.456702     -6.726424      9.430736
  H      -2.182169     -5.437653      8.227505
  H      -3.006074     -5.049303      9.757369
  H      -4.599885     -4.172460      8.312493
  H      -6.295940     -7.097881      6.758902
  H      -8.375113     -6.795832      5.395396
  H     -10.070304     -1.492934      5.079695
  H      -8.862855     -2.455083      4.216617
  H     -10.031986      0.472323      3.625669
  H      -8.758110      2.483458      2.864939
  H      -6.353215     -1.013303      5.317392
  H      -6.385238     -2.905129      7.749831
  N      -3.755887      3.433456      2.228101
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734007679643
  N      -2.643073      3.750254      4.968566
  Mo     -3.629985      2.473319      3.577705
  N      -4.936533      1.156728      4.520018
  C      -4.138029      0.170386      5.239937
  C      -2.807699      0.737500      5.757085
  N      -1.912617      1.275692      4.689908
  C      -0.863133      2.183335      5.212002
  C      -1.514236      3.416542      5.811164
  C      -1.307536      0.203494      3.849417
  C      -1.691442      0.543243      2.418099
  N      -3.123292      0.742118      2.385236
  H      -0.776889      4.237599      5.855166
  H      -1.835613      3.223272      6.852142
  H      -0.240236      2.463374      4.350510
  H      -0.222640      1.661485      5.944778
  H      -1.357906     -0.218601      1.694433
  H      -1.189819      1.486742      2.129685
  H      -1.737194     -0.764553      4.137863
  H      -0.220668      0.160462      4.021094
  H      -4.671326     -0.170244      6.142648
  H      -3.957591     -0.727279      4.616897
  H      -3.029504      1.550237      6.460854
  H      -2.276485     -0.053909      6.312006
  C     -10.612428      1.679013      6.982360
  C      -9.389802      2.337882      7.586755
  O      -9.334824      3.551031      7.802798
  N      -8.361018      1.462392      7.842916
  C      -7.084850      1.742498      8.343909
  C      -6.183390      0.669302      8.464788
  C      -4.893999      0.878437      8.939469
  C      -4.496058      2.157936      9.303121
  F      -3.205931      2.333994      9.699586
  C      -5.362006      3.252829      9.198868
  C      -4.919405      4.646563      9.525366
  O      -4.166704      4.892209     10.455784
  C      -5.417432      5.755052      8.581832
  C      -5.191571      5.329757      7.152971
  C      -6.263248      5.126947      6.267542
  C      -6.035765      4.464229      5.064994
  N      -4.814757      4.039140      4.730687
  C      -3.747186      4.322269      5.521654
  C      -3.901350      4.971584      6.757992
  C      -6.659891      3.025757      8.713870
  C      -2.064821     -1.627954      9.804995
  C      -2.471372     -2.212706      8.470096
  O      -3.652928     -2.421507      8.169081
  N      -1.423077     -2.460927      7.622743
  C      -1.416631     -2.984778      6.313835
  C      -0.160135     -3.112547      5.693535
  C      -0.057763     -3.627515      4.409389
  C      -1.214166     -4.004059      3.733958
  F      -1.057132     -4.532529      2.492870
  C      -2.483749     -3.887671      4.310514
  C      -3.780853     -4.310451      3.661475
  O      -4.691648     -4.712605      4.371375
  C      -3.982970     -4.130157      2.162331
  C      -4.419225     -2.693352      1.950551
  C      -5.765830     -2.371843      1.734997
  C      -6.097747     -1.018045      1.654474
  N      -5.238123     -0.012635      1.825090
  C      -3.938822     -0.308789      2.090469
  C      -3.496526     -1.661570      2.094672
  C      -2.564589     -3.379457      5.619899
  C      -2.867567     -5.865405      8.895829
  C      -4.202160     -6.202786      8.254502
  O      -4.524850     -7.356624      7.974197
  N      -4.983649     -5.098977      8.004944
  C      -6.195734     -5.020975      7.305961
  C      -6.795103     -6.117440      6.658752
  C      -7.957220     -5.933407      5.913826
  C      -8.509128     -4.666748      5.796474
  F      -9.653142     -4.522237      5.072203
  C      -7.959242     -3.558721      6.453609
  C      -8.505473     -2.178835      6.370706
  O      -8.451819     -1.443152      7.357927
  C      -9.017949     -1.653043      5.040958
  C      -8.292834     -0.398986      4.596620
  C      -8.975171      0.590603      3.878585
  C      -8.248483      1.699115      3.439080
  N      -6.947634      1.881732      3.659843
  C      -6.273350      0.928578      4.347651
  C      -6.930331     -0.230335      4.828695
  C      -6.807435     -3.765513      7.225530
  H     -10.489272      1.642249      5.889203
  H     -10.755664      0.650259      7.340199
  H     -11.494349      2.285176      7.215496
  H      -8.521604      0.478996      7.592751
  H      -6.499083     -0.336271      8.183819
  H      -4.196765      0.045426      9.011186
  H      -4.861103      6.664836      8.845307
  H      -6.486999      5.943814      8.762322
  H      -7.279548      5.403939      6.546552
  H      -6.837652      4.201341      4.377373
  H      -3.048958      5.114432      7.423112
  H      -7.360475      3.849392      8.616093
  H      -1.899050     -0.543758      9.703644
  H      -2.876848     -1.783776     10.522664
  H      -1.139738     -2.077171     10.191887
  H      -0.500350     -2.258368      7.999611
  H       0.744573     -2.811860      6.226958
  H       0.910232     -3.751666      3.923952
  H      -3.065825     -4.341855      1.602583
  H      -4.775783     -4.821027      1.850367
  H      -6.524752     -3.146838      1.625798
  H      -7.131681     -0.722221      1.443645
  H      -2.450178     -1.905169      2.276433
  H      -3.546135     -3.298353      6.077838
  H      -2.463585     -6.767188      9.367144
  H      -2.165050     -5.531993      8.116135
  H      -2.955326     -5.062824      9.641616
  H      -4.581975     -4.194383      8.263485
  H      -6.334578     -7.098675      6.734806
  H      -8.436948     -6.774185      5.412287
  H     -10.090861     -1.430302      5.160544
  H      -8.934241     -2.421677      4.260502
  H     -10.039913      0.499907      3.659905
  H      -8.751707      2.492481      2.875945
  H      -6.365489     -1.008281      5.341818
  H      -6.366601     -2.907749      7.737006
  N      -3.756945      3.418607      2.224106
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734019242157
  N      -2.640210      3.734479      4.970847
  Mo     -3.625191      2.445725      3.589671
  N      -4.939393      1.146171      4.540473
  C      -4.149956      0.161287      5.271881
  C      -2.818810      0.726233      5.790089
  N      -1.917230      1.252420      4.723125
  C      -0.867712      2.162212      5.241026
  C      -1.517921      3.403964      5.824009
  C      -1.312274      0.171233      3.894600
  C      -1.686565      0.500943      2.458414
  N      -3.118158      0.700890      2.415200
  H      -0.777604      4.222468      5.864752
  H      -1.846875      3.222111      6.864668
  H      -0.239814      2.431673      4.379752
  H      -0.232286      1.646025      5.982122
  H      -1.348438     -0.265387      1.741639
  H      -1.182702      1.442387      2.167323
  H      -1.749311     -0.792081      4.187297
  H      -0.226729      0.123561      4.073301
  H      -4.689297     -0.166694      6.175824
  H      -3.972302     -0.743049      4.657880
  H      -3.040001      1.545304      6.486802
  H      -2.293793     -0.063613      6.353232
  C     -10.630076      1.671363      7.016535
  C      -9.409392      2.335728      7.618435
  O      -9.361480      3.549001      7.835694
  N      -8.373999      1.467021      7.870687
  C      -7.097132      1.758256      8.364442
  C      -6.186985      0.692361      8.490218
  C      -4.897614      0.914856      8.960034
  C      -4.508234      2.200824      9.311611
  F      -3.218974      2.389909      9.705135
  C      -5.382349      3.288524      9.200221
  C      -4.947471      4.687625      9.514646
  O      -4.187194      4.941739     10.436657
  C      -5.430889      5.784885      8.549881
  C      -5.197193      5.341933      7.127202
  C      -6.264440      5.133172      6.237696
  C      -6.032596      4.455536      5.044588
  N      -4.810743      4.025819      4.720673
  C      -3.746489      4.314026      5.514151
  C      -3.905562      4.976237      6.743276
  C      -6.680626      3.047457      8.723704
  C      -2.052431     -1.599615      9.789606
  C      -2.460616     -2.198612      8.461537
  O      -3.644365     -2.380987      8.152493
  N      -1.412095     -2.471320      7.621545
  C      -1.408556     -3.008739      6.318052
  C      -0.153197     -3.144693      5.697381
  C      -0.053492     -3.669231      4.416761
  C      -1.211545     -4.049408      3.746314
  F      -1.058132     -4.585247      2.507790
  C      -2.479497     -3.929194      4.324952
  C      -3.776368     -4.359810      3.680803
  O      -4.689215     -4.747658      4.396009
  C      -3.984047     -4.172375      2.183365
  C      -4.415149     -2.733477      1.974350
  C      -5.760943     -2.410441      1.755476
  C      -6.090158     -1.056331      1.668701
  N      -5.229430     -0.052591      1.841416
  C      -3.932944     -0.350058      2.118445
  C      -3.491733     -1.703335      2.123162
  C      -2.558198     -3.408649      5.629571
  C      -2.820297     -5.822253      8.783940
  C      -4.154490     -6.166226      8.145797
  O      -4.458215     -7.318450      7.839131
  N      -4.959913     -5.071574      7.933795
  C      -6.177975     -4.996954      7.244310
  C      -6.766564     -6.087667      6.577256
  C      -7.935926     -5.903421      5.843425
  C      -8.505322     -4.642045      5.756083
  F      -9.653915     -4.496929      5.039350
  C      -7.965851     -3.541063      6.433072
  C      -8.524094     -2.165273      6.375369
  O      -8.480856     -1.447562      7.376841
  C      -9.049605     -1.622727      5.058323
  C      -8.312048     -0.374400      4.618718
  C      -8.982855      0.619765      3.896250
  C      -8.245103      1.721692      3.459098
  N      -6.942913      1.891694      3.682679
  C      -6.279213      0.931674      4.370780
  C      -6.949048     -0.218417      4.855403
  C      -6.807665     -3.749204      7.194849
  H     -10.529447      1.679126      5.920519
  H     -10.744361      0.627227      7.337807
  H     -11.519861      2.249456      7.288784
  H      -8.529273      0.482193      7.622193
  H      -6.496493     -0.317856      8.218356
  H      -4.192861      0.088284      9.039095
  H      -4.871374      6.694892      8.805868
  H      -6.500531      5.982924      8.719634
  H      -7.281607      5.415758      6.507769
  H      -6.831935      4.186567      4.355965
  H      -3.056314      5.124569      7.411271
  H      -7.388321      3.864477      8.623499
  H      -1.900172     -0.514441      9.677468
  H      -2.859954     -1.756643     10.512388
  H      -1.120647     -2.034076     10.176943
  H      -0.488086     -2.275545      7.998859
  H       0.752579     -2.840318      6.226929
  H       0.913487     -3.797644      3.930431
  H      -3.068873     -4.388096      1.621349
  H      -4.781299     -4.858325      1.871744
  H      -6.520505     -3.184784      1.645772
  H      -7.123278     -0.758832      1.455595
  H      -2.446363     -1.948759      2.308267
  H      -3.538486     -3.324967      6.089499
  H      -2.414357     -6.720544      9.260644
  H      -2.119692     -5.496977      7.998874
  H      -2.904331     -5.013882      9.523501
  H      -4.572307     -4.166890      8.211931
  H      -6.291885     -7.063662      6.629062
  H      -8.407570     -6.739524      5.326584
  H     -10.117846     -1.386353      5.193603
  H      -8.985389     -2.384366      4.269233
  H     -10.046751      0.536352      3.670857
  H      -8.738601      2.518141      2.891747
  H      -6.393434     -1.001240      5.371137
  H      -6.373870     -2.896081      7.719429
  N      -3.745676      3.377445      2.226590
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734198710994
  N      -2.643893      3.736759      4.963363
  Mo     -3.633976      2.450551      3.582628
  N      -4.945536      1.147653      4.534419
  C      -4.155885      0.163615      5.266736
  C      -2.822297      0.726845      5.780262
  N      -1.924429      1.254037      4.710899
  C      -0.872870      2.162062      5.227341
  C      -1.520645      3.403059      5.814097
  C      -1.322217      0.175980      3.876893
  C      -1.694778      0.517054      2.442904
  N      -3.127463      0.709755      2.399615
  H      -0.779393      4.220690      5.855527
  H      -1.848253      3.219328      6.854843
  H      -0.246939      2.432534      4.364971
  H      -0.235957      1.644198      5.966023
  H      -1.351421     -0.240299      1.718991
  H      -1.196009      1.464121      2.161757
  H      -1.764145     -0.787471      4.161353
  H      -0.237144      0.122429      4.056925
  H      -4.692864     -0.161722      6.173173
  H      -3.982074     -0.742796      4.654630
  H      -3.040191      1.545353      6.478784
  H      -2.295488     -0.063793      6.340439
  C     -10.634333      1.690770      7.009363
  C      -9.410086      2.348380      7.611176
  O      -9.353054      3.562917      7.819046
  N      -8.382781      1.473023      7.872924
  C      -7.103106      1.756255      8.363968
  C      -6.201293      0.683415      8.486518
  C      -4.908765      0.895514      8.951653
  C      -4.508625      2.177396      9.304517
  F      -3.216630      2.355178      9.694328
  C      -5.374625      3.272069      9.197899
  C      -4.927881      4.667448      9.512196
  O      -4.170959      4.917641     10.437993
  C      -5.420983      5.770246      8.559096
  C      -5.193678      5.335911      7.133028
  C      -6.264335      5.128859      6.247343
  C      -6.036161      4.457062      5.050181
  N      -4.815319      4.028743      4.720104
  C      -3.748392      4.314905      5.510905
  C      -3.903283      4.973555      6.742239
  C      -6.675565      3.041959      8.722640
  C      -2.049207     -1.616193      9.786770
  C      -2.449287     -2.208025      8.453239
  O      -3.630574     -2.405848      8.143811
  N      -1.396435     -2.468535      7.614726
  C      -1.385338     -2.995231      6.307068
  C      -0.128598     -3.106818      5.684250
  C      -0.022076     -3.619803      4.399457
  C      -1.174736     -4.013471      3.727511
  F      -1.015223     -4.537422      2.484669
  C      -2.443471     -3.918689      4.308769
  C      -3.733315     -4.366963      3.663166
  O      -4.633880     -4.788244      4.375041
  C      -3.945684     -4.172846      2.167314
  C      -4.393807     -2.737611      1.968289
  C      -5.744737     -2.428462      1.762269
  C      -6.088490     -1.077704      1.681128
  N      -5.236632     -0.065419      1.847086
  C      -3.934402     -0.349421      2.111109
  C      -3.479474     -1.698272      2.110265
  C      -2.529054     -3.408726      5.616962
  C      -2.864114     -5.859551      8.848221
  C      -4.191879     -6.185760      8.188516
  O      -4.500315     -7.333095      7.868777
  N      -4.984054     -5.082613      7.968911
  C      -6.190472     -4.996196      7.260874
  C      -6.779383     -6.083383      6.587856
  C      -7.941561     -5.892572      5.845066
  C      -8.505783     -4.628869      5.756127
  F      -9.652125     -4.481538      5.036402
  C      -7.965669     -3.530285      6.436988
  C      -8.525494     -2.154798      6.387296
  O      -8.473715     -1.440478      7.390838
  C      -9.065966     -1.605700      5.079809
  C      -8.320200     -0.366954      4.624575
  C      -8.989961      0.623116      3.894750
  C      -8.249985      1.718741      3.446100
  N      -6.947041      1.888191      3.667339
  C      -6.285105      0.933339      4.364387
  C      -6.956956     -0.211855      4.858511
  C      -6.811853     -3.744564      7.204846
  H     -10.551839      1.737576      5.912731
  H     -10.734859      0.635550      7.296794
  H     -11.524949      2.251437      7.314048
  H      -8.545144      0.487532      7.631258
  H      -6.519568     -0.323800      8.214245
  H      -4.211401      0.062630      9.025174
  H      -4.862529      6.680312      8.817009
  H      -6.490261      5.963839      8.736274
  H      -7.280859      5.408246      6.523078
  H      -6.837892      4.190087      4.363767
  H      -3.051601      5.119754      7.407528
  H      -7.376931      3.864734      8.624561
  H      -1.948516     -0.523427      9.690758
  H      -2.839674     -1.820291     10.516733
  H      -1.093997     -2.013627     10.156000
  H      -0.475189     -2.266217      7.995089
  H       0.772853     -2.792254      6.215163
  H       0.946244     -3.729089      3.911150
  H      -3.028840     -4.373195      1.602013
  H      -4.735257     -4.866316      1.853205
  H      -6.497233     -3.210321      1.657684
  H      -7.125735     -0.790886      1.474338
  H      -2.429754     -1.933920      2.282449
  H      -3.509793     -3.344936      6.079021
  H      -2.499431     -6.751471      9.368554
  H      -2.135392     -5.591914      8.066932
  H      -2.935344     -5.019851      9.552944
  H      -4.592867     -4.182672      8.257398
  H      -6.310633     -7.061983      6.643819
  H      -8.414029     -6.726012      5.324720
  H     -10.126853     -1.350282      5.236322
  H      -9.030395     -2.367007      4.288872
  H     -10.055164      0.541812      3.674160
  H      -8.742621      2.512049      2.873646
  H      -6.401988     -0.989350      5.382494
  H      -6.379934     -2.894440      7.736244
  N      -3.754528      3.386069      2.221854
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734230584901
  N      -2.647853      3.729654      4.968469
  Mo     -3.640513      2.447415      3.585875
  N      -4.954408      1.145441      4.535445
  C      -4.166878      0.158472      5.266219
  C      -2.832128      0.718514      5.780961
  N      -1.933019      1.246697      4.712556
  C      -0.879964      2.152210      5.230235
  C      -1.525218      3.393328      5.818672
  C      -1.331405      0.170486      3.875608
  C      -1.704493      0.516027      2.442558
  N      -3.137430      0.706741      2.401737
  H      -0.782492      4.209583      5.860947
  H      -1.852950      3.208731      6.859225
  H      -0.253856      2.422969      4.368060
  H      -0.243600      1.632161      5.967862
  H      -1.360542     -0.238604      1.716168
  H      -1.206968      1.464556      2.163934
  H      -1.773827     -0.793457      4.157978
  H      -0.246372      0.115911      4.055418
  H      -4.705204     -0.168183      6.171105
  H      -3.993095     -0.746558      4.652037
  H      -3.048489      1.535882      6.481239
  H      -2.307137     -0.074488      6.339273
  C     -10.629141      1.703963      7.000752
  C      -9.399794      2.358455      7.595621
  O      -9.335277      3.574841      7.790259
  N      -8.379351      1.478762      7.869293
  C      -7.100645      1.758387      8.364960
  C      -6.204329      0.682232      8.497983
  C      -4.912668      0.891088      8.967014
  C      -4.509064      2.173306      9.316181
  F      -3.218609      2.348215      9.712145
  C      -5.370659      3.270715      9.201055
  C      -4.923394      4.665617      9.516612
  O      -4.165635      4.914519     10.442098
  C      -5.417009      5.769551      8.565340
  C      -5.191915      5.334577      7.139258
  C      -6.263726      5.130211      6.254398
  C      -6.037498      4.460048      5.055826
  N      -4.817993      4.027756      4.725438
  C      -3.750150      4.311209      5.515658
  C      -3.902790      4.969935      6.747197
  C      -6.669282      3.044186      8.718425
  C      -2.047447     -1.609655      9.790654
  C      -2.441668     -2.202337      8.455829
  O      -3.621958     -2.398040      8.141532
  N      -1.385960     -2.469325      7.623306
  C      -1.370799     -2.996520      6.315740
  C      -0.112596     -3.103532      5.695280
  C      -0.001324     -3.617754      4.411379
  C      -1.151257     -4.015738      3.737258
  F      -0.987441     -4.540890      2.495509
  C      -2.421456     -3.924628      4.315914
  C      -3.708976     -4.378454      3.669383
  O      -4.600544     -4.822057      4.378851
  C      -3.925184     -4.180065      2.174697
  C      -4.387432     -2.748430      1.981724
  C      -5.741730     -2.447870      1.784360
  C      -6.094767     -1.098878      1.707148
  N      -5.248074     -0.080799      1.866718
  C      -3.942024     -0.356660      2.120871
  C      -3.479414     -1.702947      2.118322
  C      -2.511720     -3.414748      5.623685
  C      -2.847196     -5.841899      8.789657
  C      -4.184428     -6.169075      8.150289
  O      -4.495862     -7.317225      7.836351
  N      -4.980905     -5.067274      7.940417
  C      -6.197034     -4.984416      7.248541
  C      -6.793205     -6.074399      6.586848
  C      -7.963800     -5.887044      5.856671
  C      -8.528966     -4.623843      5.768457
  F      -9.683824     -4.479915      5.061697
  C      -7.981863     -3.522294      6.439095
  C      -8.541981     -2.146878      6.389515
  O      -8.492689     -1.432967      7.393750
  C      -9.082256     -1.597498      5.081919
  C      -8.330936     -0.362985      4.622889
  C      -8.995738      0.621202      3.880809
  C      -8.252078      1.710860      3.424670
  N      -6.950192      1.880699      3.651088
  C      -6.293383      0.932639      4.361747
  C      -6.968714     -0.207286      4.862328
  C      -6.820053     -3.733408      7.195793
  H     -10.558703      1.762601      5.904017
  H     -10.725623      0.645966      7.278910
  H     -11.517540      2.260324      7.319967
  H      -8.546935      0.492484      7.634761
  H      -6.525493     -0.325035      8.229435
  H      -4.217780      0.056384      9.047474
  H      -4.857172      6.678774      8.823299
  H      -6.485943      5.963847      8.743585
  H      -7.279310      5.412700      6.530545
  H      -6.839710      4.197184      4.368833
  H      -3.050289      5.114361      7.411842
  H      -7.366463      3.869606      8.612355
  H      -1.966538     -0.515001      9.698057
  H      -2.832931     -1.829239     10.521731
  H      -1.084622     -1.990981     10.156849
  H      -0.465720     -2.269243      8.007181
  H       0.786515     -2.784852      6.227707
  H       0.968487     -3.723972      3.925361
  H      -3.006527     -4.368843      1.608455
  H      -4.706538     -4.881483      1.857495
  H      -6.489481     -3.234667      1.682626
  H      -7.135173     -0.818394      1.506544
  H      -2.427159     -1.931903      2.283532
  H      -3.494260     -3.350404      6.082118
  H      -2.485215     -6.726967      9.323669
  H      -2.124342     -5.598247      7.995302
  H      -2.901801     -4.987960      9.478549
  H      -4.584495     -4.165908      8.216227
  H      -6.322559     -7.052209      6.640081
  H      -8.441708     -6.722746      5.345007
  H     -10.141201     -1.335595      5.239942
  H      -9.052166     -2.360084      4.292353
  H     -10.059914      0.539551      3.656683
  H      -8.740647      2.498979      2.841613
  H      -6.416774     -0.979589      5.396475
  H      -6.382399     -2.881037      7.718735
  N      -3.759898      3.383897      2.225703
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734281659599
  N      -2.647107      3.739677      4.956024
  Mo     -3.640933      2.451381      3.579573
  N      -4.953012      1.154856      4.537746
  C      -4.164391      0.169518      5.269750
  C      -2.827404      0.730375      5.778932
  N      -1.930773      1.256069      4.707028
  C      -0.877669      2.164371      5.219737
  C      -1.522901      3.406660      5.805532
  C      -1.328973      0.177810      3.872716
  C      -1.707256      0.514736      2.439226
  N      -3.140141      0.704753      2.403495
  H      -0.780673      4.223547      5.844046
  H      -1.848824      3.225043      6.847170
  H      -0.253931      2.433269      4.355263
  H      -0.239056      1.647279      5.957494
  H      -1.366065     -0.244899      1.716829
  H      -1.210791      1.461323      2.151972
  H      -1.767924     -0.785917      4.161005
  H      -0.243211      0.127222      4.049146
  H      -4.700554     -0.152347      6.177811
  H      -3.992867     -0.738577      4.659372
  H      -3.041304      1.549267      6.478185
  H      -2.300941     -0.061769      6.337142
  C     -10.639997      1.696188      7.028032
  C      -9.404201      2.353113      7.606499
  O      -9.336339      3.571329      7.788093
  N      -8.382627      1.474792      7.880238
  C      -7.102181      1.756954      8.370184
  C      -6.206999      0.680486      8.507191
  C      -4.912756      0.891241      8.967841
  C      -4.506788      2.175158      9.307926
  F      -3.214643      2.351086      9.697405
  C      -5.368179      3.272626      9.191317
  C      -4.920354      4.667994      9.505323
  O      -4.163690      4.917134     10.431578
  C      -5.415157      5.772747      8.555621
  C      -5.191312      5.340563      7.128890
  C      -6.263818      5.134509      6.245294
  C      -6.037662      4.464964      5.046340
  N      -4.817847      4.034329      4.715268
  C      -3.749427      4.320103      5.503986
  C      -3.901814      4.979486      6.735049
  C      -6.668240      3.044805      8.713201
  C      -2.051151     -1.635938      9.795193
  C      -2.443657     -2.225497      8.458582
  O      -3.623382     -2.424779      8.144804
  N      -1.387124     -2.486471      7.624828
  C      -1.370806     -3.008277      6.314961
  C      -0.113109     -3.103334      5.691565
  C      -0.000234     -3.612883      4.405902
  C      -1.148386     -4.016798      3.732309
  F      -0.983136     -4.537007      2.488585
  C      -2.418031     -3.936567      4.313309
  C      -3.703326     -4.395784      3.666691
  O      -4.590808     -4.848914      4.375387
  C      -3.925085     -4.184721      2.174246
  C      -4.388729     -2.751934      1.989765
  C      -5.743343     -2.452435      1.792695
  C      -6.098024     -1.103828      1.716946
  N      -5.252211     -0.084821      1.875339
  C      -3.945529     -0.359315      2.127174
  C      -3.481921     -1.705481      2.126628
  C      -2.509716     -3.432848      5.623391
  C      -2.867610     -5.850549      8.830775
  C      -4.189986     -6.170559      8.158554
  O      -4.488884     -7.314518      7.818150
  N      -4.989347     -5.069727      7.954136
  C      -6.195795     -4.983840      7.244923
  C      -6.779058     -6.069379      6.564587
  C      -7.942931     -5.879850      5.824254
  C      -8.513581     -4.618730      5.743486
  F      -9.660542     -4.472573      5.024587
  C      -7.978216     -3.521403      6.429930
  C      -8.538963     -2.145932      6.382953
  O      -8.489910     -1.433009      7.387806
  C      -9.074959     -1.595379      5.074175
  C      -8.330191     -0.353573      4.624805
  C      -8.996523      0.633032      3.887627
  C      -8.253573      1.724694      3.435133
  N      -6.950906      1.893146      3.658978
  C      -6.292950      0.943344      4.366238
  C      -6.968450     -0.196310      4.866393
  C      -6.823637     -3.735006      7.197206
  H     -10.589400      1.763657      5.930824
  H     -10.727423      0.636032      7.300601
  H     -11.525707      2.245801      7.366434
  H      -8.550629      0.487397      7.651522
  H      -6.531186     -0.327916      8.246781
  H      -4.217061      0.057396      9.050082
  H      -4.855208      6.681625      8.814554
  H      -6.483906      5.966585      8.735857
  H      -7.279555      5.415407      6.522538
  H      -6.840190      4.199976      4.360561
  H      -3.048971      5.125846      7.398825
  H      -7.365506      3.870003      8.606014
  H      -1.994689     -0.539213      9.710460
  H      -2.826196     -1.877407     10.530723
  H      -1.077673     -1.998763     10.151710
  H      -0.467530     -2.282559      8.008101
  H       0.784609     -2.780191      6.223629
  H       0.969511     -3.710837      3.918030
  H      -3.007996     -4.369518      1.603997
  H      -4.707000     -4.884257      1.854432
  H      -6.489995     -3.240066      1.689029
  H      -7.138700     -0.824305      1.517004
  H      -2.429199     -1.933042      2.290675
  H      -3.491571     -3.379052      6.084586
  H      -2.518650     -6.741588      9.363872
  H      -2.126187     -5.600722      8.055886
  H      -2.936396     -5.004520      9.528003
  H      -4.601026     -4.170039      8.245939
  H      -6.304472     -7.045479      6.612769
  H      -8.411260     -6.712331      5.298656
  H     -10.138092     -1.346135      5.224067
  H      -9.030075     -2.354903      4.282350
  H     -10.060747      0.551089      3.663513
  H      -8.742849      2.515048      2.855702
  H      -6.417252     -0.968378      5.401164
  H      -6.395640     -2.885429      7.732558
  N      -3.763402      3.382311      2.215892
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734306375014
  N      -2.645303      3.720643      4.959482
  Mo     -3.639321      2.432734      3.582671
  N      -4.958864      1.144554      4.540095
  C      -4.177609      0.157730      5.277561
  C      -2.838490      0.712533      5.788236
  N      -1.937270      1.233493      4.718587
  C      -0.882918      2.138936      5.233760
  C      -1.525927      3.384818      5.814491
  C      -1.336496      0.152666      3.887468
  C      -1.707159      0.491626      2.452743
  N      -3.139853      0.681825      2.410675
  H      -0.780740      4.198924      5.854741
  H      -1.857247      3.206555      6.855035
  H      -0.255134      2.404194      4.371077
  H      -0.248820      1.620857      5.974696
  H      -1.362471     -0.267051      1.730929
  H      -1.209186      1.438455      2.169154
  H      -1.781522     -0.809216      4.173106
  H      -0.251752      0.097418      4.068796
  H      -4.717041     -0.157134      6.186275
  H      -4.009951     -0.754117      4.671658
  H      -3.049426      1.532784      6.486818
  H      -2.316829     -0.082202      6.347373
  C     -10.657098      1.707466      7.043145
  C      -9.417849      2.360246      7.618886
  O      -9.344120      3.579328      7.792872
  N      -8.400240      1.479375      7.897567
  C      -7.118858      1.759888      8.385987
  C      -6.227826      0.680835      8.528823
  C      -4.932816      0.889322      8.988250
  C      -4.521643      2.173760      9.319459
  F      -3.228221      2.347125      9.705806
  C      -5.378705      3.273835      9.196638
  C      -4.926119      4.669190      9.502939
  O      -4.170313      4.920763     10.429249
  C      -5.416775      5.770756      8.547264
  C      -5.191197      5.333751      7.122146
  C      -6.261594      5.129694      6.235544
  C      -6.033871      4.457556      5.038268
  N      -4.814501      4.022731      4.711049
  C      -3.747570      4.305712      5.503091
  C      -3.901765      4.967366      6.732812
  C      -6.680452      3.047904      8.721920
  C      -2.017642     -1.599674      9.782025
  C      -2.411669     -2.200028      8.451101
  O      -3.593020     -2.390870      8.136767
  N      -1.356416     -2.472159      7.619306
  C      -1.343254     -2.998840      6.311180
  C      -0.088007     -3.089525      5.682173
  C       0.021348     -3.603013      4.397667
  C      -1.127766     -4.016801      3.731602
  F      -0.966365     -4.540081      2.488653
  C      -2.394595     -3.942905      4.318931
  C      -3.679633     -4.415669      3.681373
  O      -4.557886     -4.876798      4.396279
  C      -3.911041     -4.209724      2.189653
  C      -4.377809     -2.778378      2.001855
  C      -5.732984     -2.483257      1.802519
  C      -6.090812     -1.136006      1.720239
  N      -5.248549     -0.114333      1.878617
  C      -3.942165     -0.384454      2.135226
  C      -3.474401     -1.729095      2.137158
  C      -2.482685     -3.433684      5.627124
  C      -2.864290     -5.835443      8.790620
  C      -4.184894     -6.151302      8.113611
  O      -4.474515     -7.291405      7.752460
  N      -4.992115     -5.052768      7.928377
  C      -6.198068     -4.964070      7.218285
  C      -6.774988     -6.043844      6.523288
  C      -7.939895     -5.851486      5.785259
  C      -8.518625     -4.593114      5.721724
  F      -9.667000     -4.444124      5.005431
  C      -7.989642     -3.501792      6.422104
  C      -8.559210     -2.129678      6.392431
  O      -8.509925     -1.426756      7.404176
  C      -9.103803     -1.569732      5.091066
  C      -8.349251     -0.336102      4.633872
  C      -9.007388      0.651742      3.890868
  C      -8.255033      1.734713      3.432458
  N      -6.950521      1.893268      3.654574
  C      -6.300413      0.941860      4.366728
  C      -6.986298     -0.188634      4.874471
  C      -6.832906     -3.718100      7.186017
  H     -10.628559      1.813474      5.948268
  H     -10.729960      0.638211      7.281865
  H     -11.542053      2.236355      7.415539
  H      -8.570129      0.491504      7.671945
  H      -6.557502     -0.327785      8.276480
  H      -4.240133      0.053645      9.075502
  H      -4.854918      6.679138      8.803769
  H      -6.485220      5.968291      8.725475
  H      -7.277264      5.414560      6.508864
  H      -6.835240      4.194986      4.350045
  H      -3.050418      5.112742      7.398731
  H      -7.374685      3.874941      8.609850
  H      -1.996426     -0.501806      9.695746
  H      -2.775507     -1.862688     10.528191
  H      -1.029194     -1.931852     10.126565
  H      -0.435847     -2.268087      8.000069
  H       0.810335     -2.758570      6.208361
  H       0.989127     -3.696588      3.905038
  H      -2.996578     -4.394918      1.614824
  H      -4.693730     -4.911355      1.876793
  H      -6.477341     -3.273277      1.700310
  H      -7.131369     -0.859744      1.516149
  H      -2.421448     -1.953384      2.302996
  H      -3.461906     -3.386074      6.093747
  H      -2.526441     -6.724513      9.334403
  H      -2.116335     -5.602876      8.016565
  H      -2.927238     -4.982143      9.479234
  H      -4.607182     -4.154217      8.229655
  H      -6.294092     -7.017326      6.557838
  H      -8.403311     -6.679834      5.248823
  H     -10.162553     -1.309295      5.252365
  H      -9.075053     -2.327827      4.296993
  H     -10.072762      0.577831      3.668221
  H      -8.737837      2.526848      2.850106
  H      -6.442517     -0.960472      5.417445
  H      -6.410536     -2.873115      7.733281
  N      -3.754859      3.360683      2.216343
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734339659449
  N      -2.645151      3.720633      4.960345
  Mo     -3.640445      2.432353      3.584480
  N      -4.958815      1.145924      4.545587
  C      -4.176573      0.158246      5.280873
  C      -2.836070      0.712309      5.789347
  N      -1.936588      1.234277      4.718562
  C      -0.882115      2.140067      5.233033
  C      -1.525147      3.385359      5.814590
  C      -1.335539      0.154685      3.886022
  C      -1.710474      0.493083      2.451894
  N      -3.143937      0.679699      2.413611
  H      -0.780236      4.199761      5.854393
  H      -1.855688      3.206911      6.855352
  H      -0.255269      2.405846      4.369835
  H      -0.247092      1.622114      5.973254
  H      -1.365549     -0.264372      1.728883
  H      -1.215641      1.441189      2.167412
  H      -1.777630     -0.807946      4.172937
  H      -0.250317      0.101755      4.064973
  H      -4.714144     -0.157150      6.190483
  H      -4.009940     -0.753164      4.674012
  H      -3.045166      1.531937      6.489256
  H      -2.313585     -0.083250      6.346322
  C     -10.663170      1.719663      7.035616
  C      -9.423542      2.369436      7.613996
  O      -9.351298      3.587617      7.794962
  N      -8.406118      1.487440      7.889470
  C      -7.124678      1.765476      8.379800
  C      -6.235373      0.684784      8.521677
  C      -4.940865      0.890193      8.983884
  C      -4.527782      2.173529      9.317116
  F      -3.234380      2.344423      9.704946
  C      -5.382844      3.275239      9.194797
  C      -4.928579      4.669574      9.503536
  O      -4.171184      4.918085     10.429354
  C      -5.415573      5.773049      8.548118
  C      -5.189506      5.336153      7.123042
  C      -6.259879      5.133527      6.236210
  C      -6.032887      4.460746      5.039260
  N      -4.814061      4.024418      4.712135
  C      -3.746819      4.306624      5.503981
  C      -3.900339      4.968270      6.733880
  C      -6.684768      3.052091      8.719192
  C      -2.028111     -1.614188      9.781493
  C      -2.416717     -2.209831      8.446957
  O      -3.596850     -2.399982      8.127960
  N      -1.358208     -2.482036      7.619554
  C      -1.339960     -3.004657      6.310018
  C      -0.083306     -3.086538      5.682674
  C       0.030806     -3.595432      4.396769
  C      -1.114981     -4.013900      3.727960
  F      -0.949811     -4.532341      2.483474
  C      -2.382702     -3.949955      4.314137
  C      -3.662737     -4.433175      3.674885
  O      -4.537593     -4.901746      4.388897
  C      -3.899006     -4.216011      2.185746
  C      -4.372073     -2.785563      2.005902
  C      -5.729530     -2.494661      1.815541
  C      -6.092548     -1.148526      1.738185
  N      -5.252992     -0.123916      1.892809
  C      -3.944326     -0.389549      2.141764
  C      -3.472066     -1.733046      2.139131
  C      -2.475865     -3.444364      5.623294
  C      -2.855946     -5.832307      8.773130
  C      -4.180894     -6.147914      8.104727
  O      -4.474237     -7.288983      7.749747
  N      -4.987923     -5.048966      7.921296
  C      -6.197877     -4.961155      7.217645
  C      -6.780302     -6.042627      6.529905
  C      -7.949766     -5.851804      5.798853
  C      -8.527428     -4.593025      5.734184
  F      -9.681989     -4.446431      5.027445
  C      -7.992553     -3.499525      6.426978
  C      -8.560854     -2.126682      6.397205
  O      -8.513993     -1.425017      7.409895
  C      -9.105235     -1.565743      5.096072
  C      -8.350181     -0.332238      4.639948
  C      -9.006737      0.654105      3.893663
  C      -8.253419      1.736073      3.434878
  N      -6.949215      1.894342      3.658366
  C      -6.300682      0.944593      4.373935
  C      -6.987705     -0.184315      4.883143
  C      -6.831842     -3.714802      7.185229
  H     -10.649573      1.857226      5.944038
  H     -10.723948      0.643772      7.245762
  H     -11.548498      2.229711      7.432904
  H      -8.575685      0.500683      7.658448
  H      -6.566957     -0.322992      8.268602
  H      -4.249586      0.053235      9.071724
  H      -4.852423      6.680253      8.805945
  H      -6.483828      5.972318      8.725252
  H      -7.275220      5.419577      6.509408
  H      -6.834454      4.199634      4.350714
  H      -3.048874      5.112910      7.399779
  H      -7.377142      3.880475      8.606773
  H      -2.031314     -0.515426      9.704818
  H      -2.776634     -1.899461     10.529057
  H      -1.031224     -1.927763     10.118897
  H      -0.439199     -2.278004      8.003986
  H       0.812342     -2.751736      6.210962
  H       0.999737     -3.681767      3.905114
  H      -2.984927     -4.394117      1.607853
  H      -4.679233     -4.919108      1.869964
  H      -6.471841     -3.287002      1.716490
  H      -7.135751     -0.875483      1.542993
  H      -2.417488     -1.953813      2.298484
  H      -3.456067     -3.404224      6.088906
  H      -2.523370     -6.716217      9.328553
  H      -2.108728     -5.617573      7.993330
  H      -2.909341     -4.968879      9.449652
  H      -4.598498     -4.149969      8.215169
  H      -6.299755     -7.016273      6.564212
  H      -8.417523     -6.681739      5.268727
  H     -10.164124     -1.305548      5.257208
  H      -9.076041     -2.322728      4.301132
  H     -10.071400      0.579575      3.668502
  H      -8.734878      2.527111      2.849948
  H      -6.445261     -0.954680      5.429221
  H      -6.405641     -2.868497      7.727252
  N      -3.757217      3.358780      2.217206
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734362044752
  N      -2.643636      3.720545      4.962138
  Mo     -3.639173      2.434213      3.584452
  N      -4.957421      1.148095      4.546431
  C      -4.174159      0.159273      5.279234
  C      -2.832885      0.712499      5.786701
  N      -1.934139      1.235885      4.715528
  C      -0.879501      2.141206      5.230744
  C      -1.522697      3.385109      5.814830
  C      -1.332969      0.157291      3.881539
  C      -1.712569      0.494260      2.448131
  N      -3.146165      0.680908      2.413948
  H      -0.778280      4.199960      5.855042
  H      -1.852086      3.205020      6.855676
  H      -0.253451      2.408661      4.367487
  H      -0.243746      1.622272      5.969633
  H      -1.369941     -0.264110      1.725015
  H      -1.218310      1.441912      2.161059
  H      -1.771248     -0.806398      4.170724
  H      -0.247113      0.107557      4.057263
  H      -4.710359     -0.157575      6.189107
  H      -4.007690     -0.751175      4.670951
  H      -3.040789      1.531123      6.488105
  H      -2.310034     -0.084216      6.341638
  C     -10.666335      1.726911      7.030819
  C      -9.425241      2.373880      7.609607
  O      -9.352027      3.591629      7.793198
  N      -8.409137      1.490274      7.884390
  C      -7.127978      1.765958      8.377005
  C      -6.241288      0.683428      8.521870
  C      -4.946844      0.886574      8.985227
  C      -4.531645      2.169436      9.317992
  F      -3.238574      2.338269      9.707848
  C      -5.384566      3.272646      9.194187
  C      -4.929313      4.666129      9.505417
  O      -4.171911      4.912196     10.431905
  C      -5.413841      5.771484      8.551060
  C      -5.187272      5.335525      7.125868
  C      -6.257274      5.135784      6.237947
  C      -6.030351      4.464654      5.040054
  N      -4.811923      4.026937      4.713165
  C      -3.744883      4.306595      5.506171
  C      -3.898390      4.966191      6.737196
  C      -6.685892      3.051968      8.715810
  C      -2.033211     -1.618692      9.781146
  C      -2.420955     -2.211693      8.445172
  O      -3.600747     -2.404477      8.126860
  N      -1.362148     -2.483927      7.618333
  C      -1.343301     -3.005849      6.308579
  C      -0.086556     -3.085916      5.681184
  C       0.028333     -3.594905      4.395420
  C      -1.116990     -4.014336      3.726478
  F      -0.951863     -4.531308      2.481381
  C      -2.384812     -3.951786      4.312586
  C      -3.664121     -4.434735      3.671828
  O      -4.534347     -4.916336      4.382731
  C      -3.899955     -4.214471      2.183247
  C      -4.374022     -2.784525      2.004403
  C      -5.731699     -2.493910      1.814666
  C      -6.095488     -1.147883      1.740042
  N      -5.256337     -0.122665      1.894826
  C      -3.947235     -0.387982      2.141534
  C      -3.474746     -1.731549      2.138066
  C      -2.478765     -3.447056      5.622003
  C      -2.852941     -5.827427      8.778782
  C      -4.178004     -6.145379      8.111430
  O      -4.471253     -7.287548      7.760022
  N      -4.985698     -5.047231      7.926207
  C      -6.196212     -4.961395      7.223126
  C      -6.777977     -6.044013      6.536813
  C      -7.947631     -5.854940      5.805540
  C      -8.525750     -4.596491      5.739098
  F      -9.679397     -4.450386      5.030811
  C      -7.991380     -3.501841      6.430424
  C      -8.558571     -2.128484      6.396180
  O      -8.514402     -1.424455      7.407190
  C      -9.097969     -1.570990      5.091380
  C      -8.346923     -0.334218      4.639101
  C      -9.005500      0.653526      3.896650
  C      -8.253471      1.736965      3.439260
  N      -6.949154      1.895571      3.661255
  C      -6.299057      0.945526      4.374980
  C      -6.984365     -0.185065      4.882041
  C      -6.830996     -3.715470      7.189364
  H     -10.661458      1.879615      5.941282
  H     -10.722711      0.648355      7.227861
  H     -11.550601      2.228676      7.441185
  H      -8.579935      0.504080      7.652220
  H      -6.574953     -0.323975      8.270046
  H      -4.257081      0.048455      9.075532
  H      -4.849687      6.677613      8.810510
  H      -6.481972      5.971901      8.727593
  H      -7.272340      5.423273      6.510756
  H      -6.831667      4.206313      4.350280
  H      -3.047205      5.108849      7.403880
  H      -7.376379      3.881729      8.601573
  H      -2.052147     -0.519727      9.710810
  H      -2.773741     -1.918318     10.531229
  H      -1.030453     -1.920469     10.111782
  H      -0.443354     -2.279419      8.003016
  H       0.808676     -2.749987      6.209455
  H       0.997367     -3.679892      3.903710
  H      -2.985200     -4.390754      1.605804
  H      -4.678890     -4.918288      1.865510
  H      -6.473760     -3.286389      1.714653
  H      -7.138972     -0.875221      1.545967
  H      -2.419967     -1.951628      2.297579
  H      -3.459437     -3.406515      6.087094
  H      -2.516059     -6.712419      9.329895
  H      -2.107638     -5.605300      7.999382
  H      -2.909616     -4.967577      9.459602
  H      -4.595699     -4.147526      8.216726
  H      -6.296518     -7.017230      6.571852
  H      -8.414465     -6.685840      5.276129
  H     -10.159772     -1.318412      5.245182
  H      -9.058243     -2.328632      4.297372
  H     -10.070413      0.578844      3.672849
  H      -8.736215      2.528929      2.856603
  H      -6.441141     -0.955905      5.426678
  H      -6.404962     -2.868058      7.729645
  N      -3.756404      3.360845      2.217311
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734384044045
  N      -2.643793      3.718878      4.964322
  Mo     -3.639027      2.435083      3.583944
  N      -4.958172      1.149802      4.545781
  C      -4.174523      0.159118      5.275585
  C      -2.832366      0.710530      5.782826
  N      -1.933661      1.236084      4.712179
  C      -0.879050      2.140446      5.229657
  C      -1.522532      3.383098      5.816107
  C      -1.332047      0.159114      3.876111
  C      -1.716193      0.495923      2.443754
  N      -3.150091      0.680903      2.413935
  H      -0.778573      4.198331      5.857382
  H      -1.851461      3.201286      6.856810
  H      -0.252854      2.409711      4.367083
  H      -0.243477      1.619919      5.967567
  H      -1.374891     -0.261985      1.719556
  H      -1.223639      1.444160      2.155583
  H      -1.766361     -0.806014      4.166711
  H      -0.245570      0.112688      4.048589
  H      -4.709432     -0.159658      6.185599
  H      -4.008604     -0.750107      4.665305
  H      -3.038941      1.527543      6.486436
  H      -2.309606     -0.088027      6.335136
  C     -10.670029      1.734544      7.026868
  C      -9.426974      2.378159      7.605569
  O      -9.351220      3.595787      7.789113
  N      -8.413074      1.492601      7.881398
  C      -7.131901      1.765737      8.375437
  C      -6.248581      0.680918      8.523307
  C      -4.953854      0.881131      8.986837
  C      -4.535572      2.163237      9.318585
  F      -3.242480      2.329031      9.709712
  C      -5.385580      3.268519      9.193407
  C      -4.928376      4.661031      9.505875
  O      -4.171490      4.905474     10.433256
  C      -5.413506      5.767893      8.553811
  C      -5.186872      5.333689      7.128195
  C      -6.256397      5.137096      6.238941
  C      -6.029272      4.468196      5.039786
  N      -4.811229      4.029063      4.713114
  C      -3.744618      4.305510      5.507969
  C      -3.898333      4.962683      6.740201
  C      -6.686634      3.050979      8.712592
  C      -2.025027     -1.620539      9.780581
  C      -2.412668     -2.214238      8.445003
  O      -3.592802     -2.404944      8.126336
  N      -1.354316     -2.486347      7.617792
  C      -1.335921     -3.005310      6.306855
  C      -0.079717     -3.081518      5.677967
  C       0.034984     -3.589162      4.391710
  C      -1.110103     -4.010572      3.723658
  F      -0.945041     -4.527219      2.478459
  C      -2.377612     -3.951334      4.311102
  C      -3.655810     -4.439699      3.671841
  O      -4.520389     -4.930311      4.383360
  C      -3.897095     -4.215786      2.184802
  C      -4.373823     -2.786603      2.008646
  C      -5.732495     -2.497905      1.822061
  C      -6.098592     -1.152581      1.748760
  N      -5.260646     -0.125813      1.900989
  C      -3.950478     -0.389104      2.143830
  C      -3.476044     -1.732074      2.139866
  C      -2.471253     -3.448372      5.621234
  C      -2.858265     -5.826352      8.784961
  C      -4.184465     -6.144569      8.119507
  O      -4.481051     -7.287707      7.774231
  N      -4.989216     -5.045081      7.929340
  C      -6.199254     -4.959304      7.225586
  C      -6.780994     -6.042548      6.540465
  C      -7.950080     -5.854258      5.808041
  C      -8.527714     -4.595706      5.739735
  F      -9.680498     -4.449278      5.030042
  C      -7.993490     -3.500396      6.430041
  C      -8.561245     -2.127170      6.393108
  O      -8.519013     -1.421443      7.402738
  C      -9.096063     -1.571895      5.085321
  C      -8.347343     -0.333077      4.636178
  C      -9.006800      0.657192      3.898042
  C      -8.254884      1.741576      3.442472
  N      -6.950265      1.898996      3.662922
  C      -6.299629      0.947262      4.374000
  C      -6.984482     -0.184581      4.878390
  C      -6.833488     -3.712971      7.189725
  H     -10.680217      1.913184      5.941489
  H     -10.717811      0.651686      7.200819
  H     -11.552672      2.220844      7.459363
  H      -8.585662      0.506559      7.650471
  H      -6.585350     -0.325888      8.273346
  H      -4.266791      0.041082      9.079235
  H      -4.849444      6.673732      8.814464
  H      -6.481637      5.967771      8.730933
  H      -7.271267      5.425719      6.511384
  H      -6.830312      4.212783      4.348637
  H      -3.047632      5.102594      7.408063
  H      -7.374928      3.882452      8.596892
  H      -2.068949     -0.521956      9.716418
  H      -2.751997     -1.939782     10.535999
  H      -1.013224     -1.902329     10.100851
  H      -0.435485     -2.281532      8.002142
  H       0.815350     -2.744159      6.205585
  H       1.003706     -3.671723      3.898958
  H      -2.984029     -4.389721      1.604027
  H      -4.675763     -4.920477      1.868252
  H      -6.473699     -3.291341      1.723196
  H      -7.142979     -0.881686      1.556779
  H      -2.420413     -1.950157      2.296671
  H      -3.451494     -3.410191      6.087555
  H      -2.519371     -6.712059      9.333606
  H      -2.114542     -5.600459      8.005225
  H      -2.915938     -4.968269      9.468018
  H      -4.596299     -4.145243      8.215787
  H      -6.299856     -7.015907      6.577133
  H      -8.416490     -6.685875      5.279397
  H     -10.159937     -1.324799      5.233137
  H      -9.048363     -2.330057      4.292022
  H     -10.072115      0.583978      3.676090
  H      -8.738146      2.535294      2.862593
  H      -6.441203     -0.957159      5.420614
  H      -6.407597     -2.865018      7.729413
  N      -3.755174      3.361776      2.216616
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734404075728
  N      -2.640373      3.718012      4.970090
  Mo     -3.635030      2.439733      3.584368
  N      -4.956087      1.154955      4.544817
  C      -4.171699      0.161776      5.270347
  C      -2.828736      0.710574      5.777686
  N      -1.929797      1.238164      4.707823
  C      -0.874704      2.140200      5.228802
  C      -1.518393      3.380721      5.819887
  C      -1.329160      0.162421      3.869223
  C      -1.718665      0.499011      2.438350
  N      -3.152401      0.685742      2.412731
  H      -0.775041      4.196411      5.863241
  H      -1.846315      3.195432      6.860316
  H      -0.248265      2.412397      4.367352
  H      -0.239629      1.616614      5.964937
  H      -1.380785     -0.259370      1.713072
  H      -1.225790      1.446703      2.148825
  H      -1.759028     -0.804137      4.162039
  H      -0.241865      0.119332      4.037038
  H      -4.705295     -0.159637      6.180262
  H      -4.006906     -0.745673      4.657179
  H      -3.033841      1.525830      6.483693
  H      -2.306388     -0.090118      6.327225
  C     -10.673334      1.738544      7.014541
  C      -9.428522      2.377668      7.594616
  O      -9.349603      3.594811      7.780108
  N      -8.417187      1.489266      7.870246
  C      -7.136727      1.758264      8.368490
  C      -6.256936      0.670690      8.517471
  C      -4.962767      0.866597      8.984198
  C      -4.541760      2.147004      9.318839
  F      -3.249296      2.308393      9.714005
  C      -5.388293      3.254897      9.193489
  C      -4.928394      4.645489      9.510741
  O      -4.172581      4.885438     10.440213
  C      -5.412105      5.756789      8.563132
  C      -5.183743      5.329010      7.135842
  C      -6.251820      5.139628      6.243210
  C      -6.024016      4.475169      5.041718
  N      -4.806517      4.034257      4.715519
  C      -3.740948      4.304499      5.514063
  C      -3.895379      4.956424      6.748916
  C      -6.688715      3.041690      8.708694
  C      -2.010948     -1.618514      9.777052
  C      -2.405637     -2.207140      8.441376
  O      -3.587861     -2.391718      8.126513
  N      -1.351234     -2.484670      7.610963
  C      -1.338869     -3.003925      6.299996
  C      -0.084498     -3.087202      5.668386
  C       0.024482     -3.596041      4.382140
  C      -1.124344     -4.012077      3.717250
  F      -0.965025     -4.530461      2.472049
  C      -2.390292     -3.945874      4.307514
  C      -3.671169     -4.431067      3.670862
  O      -4.535578     -4.919053      4.384378
  C      -3.913744     -4.208417      2.183926
  C      -4.384061     -2.777830      2.003992
  C      -5.741316     -2.485154      1.812683
  C      -6.103269     -1.139133      1.736546
  N      -5.263111     -0.114498      1.891380
  C      -3.954651     -0.381597      2.138736
  C      -3.483674     -1.725773      2.136294
  C      -2.478362     -3.441226      5.617417
  C      -2.863152     -5.813204      8.824665
  C      -4.187360     -6.138065      8.157596
  O      -4.485890     -7.284414      7.825213
  N      -4.987877     -5.038542      7.949905
  C      -6.194179     -4.957286      7.239624
  C      -6.770164     -6.044099      6.555516
  C      -7.935227     -5.860881      5.815267
  C      -8.514368     -4.603498      5.738789
  F      -9.662915     -4.460624      5.021505
  C      -7.986223     -3.504892      6.428445
  C      -8.557659     -2.133259      6.382524
  O      -8.527330     -1.424626      7.390229
  C      -9.081932     -1.584336      5.067464
  C      -8.341348     -0.337857      4.628182
  C      -9.005190      0.657012      3.900556
  C      -8.256685      1.746827      3.451716
  N      -6.951980      1.905650      3.670290
  C      -6.297411      0.950307      4.373198
  C      -6.978255     -0.187445      4.869365
  C      -6.830288     -3.711997      7.195418
  H     -10.696473      1.940697      5.933764
  H     -10.714421      0.652275      7.167379
  H     -11.554091      2.210855      7.466585
  H      -8.591848      0.503845      7.638764
  H      -6.596197     -0.334748      8.265419
  H      -4.279172      0.023817      9.077734
  H      -4.848289      6.661478      8.828279
  H      -6.480381      5.956182      8.739861
  H      -7.266505      5.429565      6.515011
  H      -6.824450      4.224500      4.348146
  H      -3.045794      5.090560      7.419358
  H      -7.374922      3.875015      8.593882
  H      -2.070944     -0.520306      9.721812
  H      -2.725045     -1.953153     10.538253
  H      -0.992249     -1.889599     10.084273
  H      -0.430441     -2.284070      7.992763
  H       0.813605     -2.754342      6.193679
  H       0.991538     -3.683973      3.887051
  H      -3.002458     -4.388594      1.602086
  H      -4.696536     -4.909894      1.870387
  H      -6.484798     -3.276266      1.712245
  H      -7.146182     -0.865774      1.540719
  H      -2.429085     -1.946184      2.297067
  H      -3.457065     -3.397745      6.086415
  H      -2.512249     -6.702084      9.360094
  H      -2.123657     -5.563876      8.048025
  H      -2.933014     -4.965902      9.520207
  H      -4.594910     -4.137077      8.231443
  H      -6.288205     -7.016777      6.599624
  H      -8.396836     -6.695594      5.287305
  H     -10.150833     -1.351242      5.201039
  H      -9.014548     -2.342797      4.275656
  H     -10.070912      0.583274      3.680441
  H      -8.743199      2.543682      2.878854
  H      -6.432094     -0.964727      5.402243
  H      -6.408925     -2.861440      7.734643
  N      -3.748660      3.368420      2.218023
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734416669293
  N      -2.638222      3.709681      4.975945
  Mo     -3.632933      2.433539      3.588628
  N      -4.957226      1.151628      4.547970
  C      -4.174866      0.156615      5.273255
  C      -2.831021      0.702474      5.781371
  N      -1.930329      1.229765      4.712638
  C      -0.874563      2.129997      5.235390
  C      -1.517404      3.371085      5.826548
  C      -1.330527      0.154223      3.873148
  C      -1.720604      0.492388      2.442684
  N      -3.154459      0.678185      2.417868
  H      -0.773393      4.186108      5.870942
  H      -1.846291      3.185511      6.866648
  H      -0.246696      2.401895      4.374888
  H      -0.241157      1.604926      5.971893
  H      -1.382173     -0.264189      1.715758
  H      -1.228701      1.441252      2.155212
  H      -1.760505     -0.812412      4.165754
  H      -0.243116      0.110568      4.040123
  H      -4.709475     -0.163464      6.182949
  H      -4.012082     -0.751174      4.660060
  H      -3.035058      1.517469      6.487943
  H      -2.310468     -0.099523      6.330641
  C     -10.685573      1.753792      7.011529
  C      -9.436652      2.386826      7.589288
  O      -9.350526      3.604142      7.770505
  N      -8.430557      1.493544      7.868037
  C      -7.148933      1.756868      8.366460
  C      -6.272998      0.665943      8.513196
  C      -4.978250      0.856010      8.980855
  C      -4.552611      2.134417      9.317680
  F      -3.259384      2.290300      9.712601
  C      -5.395016      3.245783      9.193903
  C      -4.930259      4.634353      9.512809
  O      -4.170742      4.870245     10.440377
  C      -5.411321      5.748547      8.567204
  C      -5.181718      5.323307      7.139180
  C      -6.248692      5.137817      6.244312
  C      -6.020400      4.473904      5.042573
  N      -4.803257      4.031026      4.717605
  C      -3.738551      4.297964      5.518425
  C      -3.893525      4.948717      6.753803
  C      -6.696419      3.037895      8.709373
  C      -1.993329     -1.602209      9.762801
  C      -2.388454     -2.198241      8.430599
  O      -3.571129     -2.383435      8.117390
  N      -1.335098     -2.479152      7.599949
  C      -1.324729     -3.002996      6.290747
  C      -0.071814     -3.085912      5.656256
  C       0.034745     -3.597862      4.370968
  C      -1.115193     -4.017403      3.710188
  F      -0.958382     -4.537966      2.465569
  C      -2.379709     -3.951977      4.303789
  C      -3.661097     -4.441413      3.671199
  O      -4.520625     -4.933830      4.387564
  C      -3.910532     -4.216565      2.185811
  C      -4.383138     -2.786241      2.010368
  C      -5.741402     -2.495096      1.823363
  C      -6.105060     -1.149368      1.748296
  N      -5.265447     -0.124017      1.901239
  C      -3.956105     -0.389926      2.145947
  C      -3.483589     -1.733439      2.141576
  C      -2.465270     -3.444451      5.612582
  C      -2.864574     -5.790322      8.829743
  C      -4.187050     -6.121053      8.161911
  O      -4.483296     -7.269003      7.833307
  N      -4.988731     -5.023399      7.947996
  C      -6.193948     -4.946053      7.235780
  C      -6.763358     -6.033973      6.547887
  C      -7.927011     -5.854300      5.804587
  C      -8.511349     -4.599206      5.729109
  F      -9.658293     -4.459704      5.008602
  C      -7.990189     -3.499945      6.423021
  C      -8.569986     -2.131813      6.379834
  O      -8.547152     -1.426621      7.390288
  C      -9.090219     -1.579314      5.064700
  C      -8.346102     -0.332772      4.630862
  C      -9.008366      0.667306      3.909095
  C      -8.257645      1.756636      3.462796
  N      -6.952128      1.910738      3.679349
  C      -6.299182      0.950674      4.377306
  C      -6.982061     -0.187440      4.870038
  C      -6.835420     -3.703520      7.192555
  H     -10.724622      1.981760      5.936526
  H     -10.719991      0.664214      7.139900
  H     -11.562647      2.211225      7.485952
  H      -8.610261      0.508609      7.638836
  H      -6.615794     -0.337645      8.258764
  H      -4.298402      0.009828      9.072313
  H      -4.846393      6.651876      8.834608
  H      -6.479491      5.949398      8.742800
  H      -7.263264      5.429164      6.514960
  H      -6.820490      4.225215      4.347825
  H      -3.044840      5.079240      7.426101
  H      -7.379757      3.873766      8.596396
  H      -2.082188     -0.505859      9.709295
  H      -2.691557     -1.954527     10.530879
  H      -0.965416     -1.848276     10.059954
  H      -0.413861     -2.276600      7.979571
  H       0.826995     -2.749848      6.178313
  H       1.000638     -3.685173      3.873501
  H      -3.001362     -4.394903      1.600072
  H      -4.693843     -4.918377      1.874306
  H      -6.484290     -3.286976      1.724603
  H      -7.148782     -0.877179      1.554638
  H      -2.428254     -1.952916      2.298520
  H      -3.442670     -3.400552      6.083908
  H      -2.508503     -6.678163      9.363262
  H      -2.126831     -5.534747      8.053237
  H      -2.939498     -4.944336      9.526470
  H      -4.599411     -4.120998      8.231637
  H      -6.277503     -7.004700      6.591630
  H      -8.383274     -6.689888      5.273372
  H     -10.158566     -1.343126      5.197257
  H      -9.024006     -2.335967      4.271033
  H     -10.074763      0.598022      3.691264
  H      -8.742992      2.556774      2.893522
  H      -6.436291     -0.969765      5.395962
  H      -6.419147     -2.852610      7.735141
  N      -3.742272      3.361704      2.221540
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734426044198
  N      -2.637087      3.710634      4.975283
  Mo     -3.632846      2.435606      3.587985
  N      -4.957953      1.154463      4.547504
  C      -4.175555      0.158872      5.272300
  C      -2.831129      0.703890      5.779795
  N      -1.930592      1.230858      4.710787
  C      -0.874081      2.130210      5.233221
  C      -1.516070      3.371329      5.825205
  C      -1.331877      0.155497      3.870448
  C      -1.722888      0.494446      2.440421
  N      -3.156752      0.680262      2.416130
  H      -0.771796      4.186099      5.869554
  H      -1.844371      3.185230      6.865415
  H      -0.246451      2.402046      4.372534
  H      -0.240689      1.604456      5.969249
  H      -1.384472     -0.261180      1.712464
  H      -1.231533      1.443866      2.153868
  H      -1.761983     -0.810933      4.163056
  H      -0.244343      0.111198      4.036454
  H      -4.710432     -0.160720      6.182040
  H      -4.013937     -0.749100      4.659043
  H      -3.034591      1.519067      6.486358
  H      -2.310633     -0.098096      6.329036
  C     -10.687170      1.749617      7.011848
  C      -9.435788      2.383798      7.582610
  O      -9.348668      3.601667      7.759460
  N      -8.430342      1.490491      7.863961
  C      -7.148467      1.753615      8.362001
  C      -6.272768      0.662446      8.506755
  C      -4.978315      0.851110      8.975767
  C      -4.552505      2.128792      9.314965
  F      -3.259304      2.283468      9.710570
  C      -5.394351      3.240816      9.192344
  C      -4.928252      4.628618      9.512782
  O      -4.166989      4.862520     10.439428
  C      -5.409276      5.744891      8.569613
  C      -5.179578      5.322517      7.140679
  C      -6.246645      5.139008      6.245581
  C      -6.018718      4.476809      5.042834
  N      -4.801848      4.033662      4.717241
  C      -3.736989      4.299090      5.518288
  C      -3.891455      4.948376      6.754528
  C      -6.695788      3.034019      8.707264
  C      -1.989740     -1.599160      9.765711
  C      -2.386262     -2.195119      8.433965
  O      -3.569510     -2.376502      8.120857
  N      -1.333886     -2.479114      7.602993
  C      -1.325257     -3.003622      6.293997
  C      -0.072853     -3.088713      5.658766
  C       0.032102     -3.600388      4.373188
  C      -1.118940     -4.017955      3.713082
  F      -0.963917     -4.538553      2.468227
  C      -2.382754     -3.950934      4.307685
  C      -3.664773     -4.439141      3.675869
  O      -4.526233     -4.926506      4.393485
  C      -3.914015     -4.215257      2.190136
  C      -4.386337     -2.784619      2.013929
  C      -5.744555     -2.493512      1.827349
  C      -6.107971     -1.147692      1.750455
  N      -5.268010     -0.122463      1.901437
  C      -3.958556     -0.388264      2.146125
  C      -3.486248     -1.731907      2.143254
  C      -2.466956     -3.443104      5.616404
  C      -2.866409     -5.791407      8.837565
  C      -4.187811     -6.121055      8.167415
  O      -4.487868     -7.269575      7.844446
  N      -4.985325     -5.021786      7.945815
  C      -6.190325     -4.944726      7.233114
  C      -6.758837     -6.032979      6.544826
  C      -7.921833     -5.853666      5.800493
  C      -8.506540     -4.598756      5.724343
  F      -9.652367     -4.459796      5.001977
  C      -7.986726     -3.499420      6.419057
  C      -8.568028     -2.131972      6.376065
  O      -8.548628     -1.427905      7.387540
  C      -9.089580     -1.579544      5.061569
  C      -8.345940     -0.331791      4.629686
  C      -9.009132      0.668773      3.909521
  C      -8.259126      1.758494      3.463113
  N      -6.953500      1.913047      3.679177
  C      -6.299994      0.953150      4.376890
  C      -6.981995     -0.185929      4.868645
  C      -6.832538     -3.702643      7.189577
  H     -10.737806      1.986567      5.939312
  H     -10.715462      0.658884      7.131247
  H     -11.561879      2.198977      7.498329
  H      -8.610704      0.505244      7.636683
  H      -6.615597     -0.340462      8.250024
  H      -4.299262      0.004070      9.065066
  H      -4.844206      6.647602      8.838753
  H      -6.477453      5.945612      8.745172
  H      -7.261068      5.430319      6.516715
  H      -6.819025      4.229255      4.348012
  H      -3.042733      5.076693      7.427187
  H      -7.378636      3.870319      8.594899
  H      -2.087973     -0.503523      9.714496
  H      -2.682717     -1.958001     10.535617
  H      -0.959020     -1.837751     10.058984
  H      -0.412035     -2.278548      7.982095
  H       0.826784     -2.754224      6.180403
  H       0.997551     -3.689168      3.875149
  H      -3.004708     -4.394272      1.604702
  H      -4.697496     -4.916963      1.879030
  H      -6.487639     -3.285432      1.730407
  H      -7.151751     -0.875599      1.557193
  H      -2.430915     -1.951705      2.299453
  H      -3.443899     -3.398206      6.088665
  H      -2.511441     -6.679614      9.371133
  H      -2.127357     -5.535551      8.062325
  H      -2.942171     -4.945495      9.534241
  H      -4.595065     -4.119539      8.228163
  H      -6.272906     -7.003590      6.589267
  H      -8.377231     -6.689277      5.268583
  H     -10.157626     -1.342458      5.195346
  H      -9.024522     -2.335410      4.267166
  H     -10.075598      0.599046      3.692044
  H      -8.745107      2.558416      2.894088
  H      -6.434973     -0.968753      5.392300
  H      -6.417331     -2.851929      7.733152
  N      -3.740246      3.364181      2.220987
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734432222572
  N      -2.635944      3.710059      4.975483
  Mo     -3.632207      2.436573      3.587513
  N      -4.957458      1.154660      4.545904
  C      -4.174607      0.158233      5.269426
  C      -2.829902      0.702674      5.776784
  N      -1.929807      1.230598      4.708081
  C      -0.872946      2.129258      5.230798
  C      -1.514545      3.369773      5.824487
  C      -1.331830      0.155989      3.866421
  C      -1.723434      0.496274      2.436936
  N      -3.157190      0.682628      2.412842
  H      -0.770273      4.184497      5.869359
  H      -1.842220      3.182282      6.864657
  H      -0.245838      2.401986      4.370013
  H      -0.239152      1.602627      5.965857
  H      -1.385162     -0.258540      1.708032
  H      -1.232108      1.446015      2.151371
  H      -1.762036     -0.810570      4.158593
  H      -0.244200      0.111261      4.031644
  H      -4.709541     -0.161608      6.179076
  H      -4.013556     -0.749458      4.655631
  H      -3.033159      1.517244      6.484135
  H      -2.309064     -0.099668      6.325153
  C     -10.690133      1.749108      7.013737
  C      -9.435824      2.381690      7.579690
  O      -9.345716      3.599739      7.753749
  N      -8.431867      1.486907      7.861526
  C      -7.149631      1.748487      8.359331
  C      -6.274578      0.656624      8.501873
  C      -4.980282      0.843293      8.972248
  C      -4.553906      2.120071      9.313982
  F      -3.260684      2.273167      9.710167
  C      -5.394973      3.232957      9.193085
  C      -4.927354      4.619704      9.515292
  O      -4.164508      4.851461     10.441202
  C      -5.407683      5.737916      8.574172
  C      -5.178168      5.317722      7.144494
  C      -6.245446      5.135499      6.249435
  C      -6.017706      4.475486      5.045432
  N      -4.800810      4.033314      4.718604
  C      -3.735785      4.297478      5.519837
  C      -3.890074      4.944422      6.757405
  C      -6.696457      3.027923      8.707396
  C      -1.985923     -1.600763      9.766096
  C      -2.383623     -2.193233      8.433309
  O      -3.567365     -2.372467      8.120766
  N      -1.332083     -2.478506      7.601631
  C      -1.324614     -3.002870      6.292455
  C      -0.072176     -3.090743      5.657644
  C       0.032290     -3.602890      4.372209
  C      -1.119321     -4.018309      3.711714
  F      -0.964475     -4.540190      2.467372
  C      -2.383193     -3.948465      4.305774
  C      -3.666294     -4.433812      3.673964
  O      -4.530086     -4.916413      4.392069
  C      -3.914344     -4.212502      2.187450
  C      -4.386729     -2.781884      2.009814
  C      -5.744619     -2.490966      1.821854
  C      -6.107922     -1.145041      1.744097
  N      -5.268210     -0.119913      1.896085
  C      -3.959063     -0.385702      2.142395
  C      -3.486654     -1.729197      2.139737
  C      -2.466948     -3.439865      5.614277
  C      -2.870141     -5.779128      8.853185
  C      -4.190953     -6.111237      8.183504
  O      -4.492194     -7.261323      7.867113
  N      -4.985961     -5.012222      7.952058
  C      -6.190639     -4.939037      7.238262
  C      -6.755806     -6.029554      6.550724
  C      -7.917531     -5.853509      5.803699
  C      -8.504261     -4.599757      5.723830
  F      -9.648759     -4.464478      4.998663
  C      -7.988329     -3.498440      6.418225
  C      -8.572531     -2.132343      6.372947
  O      -8.558599     -1.428319      7.384652
  C      -9.090067     -1.580612      5.056613
  C      -8.345827     -0.331793      4.627580
  C      -9.009396      0.670387      3.910034
  C      -8.259584      1.760707      3.464893
  N      -6.953634      1.914536      3.680006
  C      -6.299863      0.953635      4.375981
  C      -6.981723     -0.186437      4.866185
  C      -6.835502     -3.698487      7.191750
  H     -10.750350      1.994808      5.943676
  H     -10.714893      0.657378      7.124256
  H     -11.562125      2.192170      7.510844
  H      -8.613389      0.501982      7.633698
  H      -6.618033     -0.345423      8.242824
  H      -4.301959     -0.004594      9.059501
  H      -4.841848      6.639659      8.844909
  H      -6.475752      5.939223      8.749677
  H      -7.259842      5.426328      6.521130
  H      -6.818174      4.229079      4.350409
  H      -3.041243      5.071198      7.430208
  H      -7.378422      3.865039      8.595520
  H      -2.091561     -0.505666      9.719571
  H      -2.674720     -1.966743     10.536515
  H      -0.953030     -1.834139     10.055683
  H      -0.409696     -2.280164      7.980572
  H       0.827941     -2.758276      6.179755
  H       0.997834     -3.694019      3.874787
  H      -3.004641     -4.392049      1.602915
  H      -4.697615     -4.914519      1.876666
  H      -6.487500     -3.283052      1.724628
  H      -7.151363     -0.872964      1.549493
  H      -2.431554     -1.949196      2.296958
  H      -3.443895     -3.393295      6.086275
  H      -2.513154     -6.666716      9.386424
  H      -2.131625     -5.521375      8.078070
  H      -2.947585     -4.933523      9.550033
  H      -4.595485     -4.108383      8.229180
  H      -6.268203     -6.999182      6.597622
  H      -8.370381     -6.690738      5.272145
  H     -10.158389     -1.343032      5.187289
  H      -9.022662     -2.336275      4.262394
  H     -10.076185      0.601288      3.693530
  H      -8.745887      2.561645      2.897606
  H      -6.433841     -0.970301      5.387438
  H      -6.423424     -2.846484      7.735625
  N      -3.738606      3.366730      2.221514
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734437020101
  N      -2.634404      3.708940      4.975122
  Mo     -3.631670      2.436473      3.587077
  N      -4.957472      1.154644      4.544982
  C      -4.174554      0.157165      5.267234
  C      -2.829480      0.700791      5.774522
  N      -1.929573      1.229308      4.705938
  C      -0.872140      2.127247      5.228698
  C      -1.512987      3.367478      5.823638
  C      -1.332232      0.155186      3.863181
  C      -1.724677      0.496232      2.434038
  N      -3.158401      0.682837      2.410873
  H      -0.768370      4.181852      5.868959
  H      -1.840398      3.179073      6.863721
  H      -0.245497      2.400447      4.367719
  H      -0.238031      1.599879      5.962962
  H      -1.386779     -0.258239      1.704598
  H      -1.233493      1.446103      2.148609
  H      -1.762464     -0.811370      4.155267
  H      -0.244513      0.110136      4.027624
  H      -4.709552     -0.162970      6.176703
  H      -4.013911     -0.750132      4.652783
  H      -3.032290      1.514829      6.482645
  H      -2.308629     -0.102106      6.322039
  C     -10.696240      1.753933      7.015613
  C      -9.438957      2.383973      7.577800
  O      -9.345608      3.602131      7.749525
  N      -8.436964      1.487182      7.860047
  C      -7.154013      1.746451      8.357316
  C      -6.280547      0.653183      8.498357
  C      -4.985897      0.837048      8.968953
  C      -4.557679      2.112801      9.312235
  F      -3.264230      2.263524      9.708657
  C      -5.397169      3.227154      9.192843
  C      -4.927176      4.612645      9.516492
  O      -4.163185      4.842061     10.442096
  C      -5.405752      5.732819      8.576862
  C      -5.176103      5.314092      7.146723
  C      -6.243456      5.133446      6.251472
  C      -6.015986      4.475070      5.046536
  N      -4.799195      4.033114      4.718907
  C      -3.734053      4.295813      5.520469
  C      -3.888171      4.940757      6.759178
  C      -6.698972      3.024769      8.706947
  C      -1.981429     -1.600702      9.765668
  C      -2.379374     -2.191676      8.432417
  O      -3.563343     -2.370230      8.120408
  N      -1.328351     -2.477862      7.600473
  C      -1.321797     -3.002677      6.291499
  C      -0.069749     -3.090693      5.655870
  C       0.034014     -3.603156      4.370537
  C      -1.118036     -4.018483      3.710696
  F      -0.963985     -4.540294      2.466238
  C      -2.381526     -3.948283      4.305435
  C      -3.665458     -4.432099      3.674346
  O      -4.529822     -4.913168      4.392824
  C      -3.913365     -4.212427      2.187528
  C      -4.387269     -2.782326      2.009469
  C      -5.745386     -2.492217      1.822746
  C      -6.109411     -1.146342      1.745599
  N      -5.270072     -0.120778      1.896729
  C      -3.960505     -0.385832      2.141553
  C      -3.487585     -1.729167      2.138599
  C      -2.464504     -3.439676      5.614020
  C      -2.873617     -5.772174      8.866237
  C      -4.192059     -6.104766      8.192477
  O      -4.494186     -7.255790      7.880129
  N      -4.984732     -5.005674      7.953915
  C      -6.188651     -4.934697      7.238373
  C      -6.749684     -6.025580      6.547979
  C      -7.910362     -5.851216      5.799050
  C      -8.499786     -4.598688      5.719311
  F      -9.642878     -4.465425      4.991609
  C      -7.987913     -3.497050      6.416169
  C      -8.574552     -2.131989      6.371520
  O      -8.563777     -1.429202      7.384188
  C      -9.091236     -1.579693      5.055166
  C      -8.346277     -0.330678      4.627450
  C      -9.010233      0.673221      3.912637
  C      -8.260242      1.763392      3.467664
  N      -6.953782      1.915751      3.680897
  C      -6.299982      0.953982      4.375429
  C      -6.981856     -0.186550      4.864692
  C      -6.836581     -3.695831      7.192354
  H     -10.769800      2.015789      5.950270
  H     -10.715256      0.660617      7.110079
  H     -11.564942      2.185393      7.528652
  H      -8.620283      0.502694      7.631617
  H      -6.625795     -0.347932      8.238242
  H      -4.308928     -0.012159      9.054886
  H      -4.838678      6.633288      8.849185
  H      -6.473660      5.935372      8.751816
  H      -7.257750      5.424454      6.523353
  H      -6.816539      4.230213      4.351103
  H      -3.039306      5.066049      7.432210
  H      -7.379406      3.863184      8.595582
  H      -2.101163     -0.506884      9.724353
  H      -2.662334     -1.977990     10.537799
  H      -0.944551     -1.822590     10.049745
  H      -0.405632     -2.280140      7.978899
  H       0.830654     -2.758101      6.177428
  H       0.999314     -3.694403      3.872660
  H      -3.003330     -4.391004      1.603303
  H      -4.695723     -4.915548      1.876898
  H      -6.487869     -3.284789      1.726428
  H      -7.153236     -0.874762      1.552322
  H      -2.432310     -1.948920      2.295030
  H      -3.441279     -3.392707      6.086427
  H      -2.517304     -6.660090      9.399385
  H      -2.132815     -5.512573      8.093950
  H      -2.954022     -4.927646      9.564059
  H      -4.594467     -4.101022      8.228819
  H      -6.259911     -6.994132      6.594412
  H      -8.360281     -6.688674      5.265354
  H     -10.159444     -1.341333      5.185126
  H      -9.023242     -2.334829      4.260583
  H     -10.077438      0.605292      3.697953
  H      -8.746691      2.565425      2.902055
  H      -6.433443     -0.971061      5.384483
  H      -6.428062     -2.843897      7.738962
  N      -3.736542      3.367421      2.221516
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734442163898
  N      -2.632643      3.707921      4.974182
  Mo     -3.631004      2.435693      3.586632
  N      -4.957735      1.154407      4.544508
  C      -4.174952      0.156191      5.266054
  C      -2.829465      0.699136      5.773018
  N      -1.929633      1.227743      4.704301
  C      -0.871557      2.125052      5.226947
  C      -1.511627      3.365157      5.822782
  C      -1.332803      0.153752      3.860901
  C      -1.725753      0.495196      2.431922
  N      -3.159506      0.681758      2.409418
  H      -0.766510      4.179027      5.868729
  H      -1.839265      3.176080      6.862648
  H      -0.245342      2.398470      4.365724
  H      -0.237191      1.597119      5.960581
  H      -1.387969     -0.259144      1.702302
  H      -1.234749      1.445132      2.146399
  H      -1.763185     -0.812707      4.153036
  H      -0.245043      0.108420      4.024879
  H      -4.709862     -0.163710      6.175610
  H      -4.014643     -0.751047      4.651472
  H      -3.031676      1.512910      6.481632
  H      -2.308717     -0.104220      6.319931
  C     -10.703795      1.758225      7.020637
  C      -9.442653      2.385864      7.576873
  O      -9.347138      3.603934      7.748306
  N      -8.442378      1.487321      7.859179
  C      -7.158606      1.744624      8.355543
  C      -6.286494      0.650091      8.495078
  C      -4.991153      0.831463      8.964737
  C      -4.561201      2.106321      9.309222
  F      -3.267312      2.255065      9.705039
  C      -5.399422      3.221935      9.191706
  C      -4.927196      4.606297      9.516382
  O      -4.162838      4.833849     10.442215
  C      -5.404423      5.728157      8.578084
  C      -5.174325      5.310714      7.147618
  C      -6.241578      5.131541      6.251963
  C      -6.014154      4.474706      5.046226
  N      -4.797378      4.033014      4.717992
  C      -3.732302      4.294227      5.520193
  C      -3.886552      4.937128      6.759997
  C      -6.701671      3.021976      8.706080
  C      -1.976593     -1.602367      9.765654
  C      -2.374062     -2.190796      8.431263
  O      -3.558261     -2.366306      8.118368
  N      -1.323219     -2.478578      7.599805
  C      -1.317161     -3.003233      6.290814
  C      -0.065351     -3.090982      5.654572
  C       0.038031     -3.603577      4.369334
  C      -1.114234     -4.019028      3.709884
  F      -0.960572     -4.540611      2.465319
  C      -2.377542     -3.948880      4.305054
  C      -3.662169     -4.431527      3.674618
  O      -4.527028     -4.911319      4.393357
  C      -3.909936     -4.213723      2.187529
  C      -4.386201     -2.784550      2.009008
  C      -5.744693     -2.495789      1.823406
  C      -6.109951     -1.150156      1.747209
  N      -5.271467     -0.123765      1.897840
  C      -3.961415     -0.387536      2.141081
  C      -3.487440     -1.730537      2.137604
  C      -2.459982     -3.440469      5.613837
  C      -2.877448     -5.763559      8.875972
  C      -4.195449     -6.097086      8.201954
  O      -4.499363     -7.249268      7.895347
  N      -4.984685     -4.997650      7.954564
  C      -6.188180     -4.929145      7.237839
  C      -6.744534     -6.020166      6.543880
  C      -7.904136     -5.847505      5.793083
  C      -8.496781     -4.596385      5.714191
  F      -9.638261     -4.465236      4.983683
  C      -7.989465     -3.494586      6.414145
  C      -8.578668     -2.130593      6.370719
  O      -8.570021     -1.429023      7.384262
  C      -9.094040     -1.577123      5.054473
  C      -8.347707     -0.328418      4.628000
  C      -9.011712      0.677822      3.916420
  C      -8.260920      1.767265      3.471337
  N      -6.953787      1.917202      3.682225
  C      -6.300332      0.954263      4.375235
  C      -6.982773     -0.186498      4.863484
  C      -6.839625     -3.692233      7.192963
  H     -10.802343      2.051123      5.965592
  H     -10.710459      0.662597      7.083906
  H     -11.566784      2.165094      7.563085
  H      -8.627297      0.503253      7.630237
  H      -6.633716     -0.350190      8.234471
  H      -4.315327     -0.018930      9.049250
  H      -4.836374      6.627526      8.851954
  H      -6.472255      5.931614      8.752315
  H      -7.255855      5.422668      6.523797
  H      -6.814664      4.231426      4.350226
  H      -3.037797      5.061115      7.433398
  H      -7.380793      3.861567      8.595614
  H      -2.119772     -0.511098      9.733546
  H      -2.644004     -1.998798     10.540197
  H      -0.933469     -1.804934     10.040814
  H      -0.400286     -2.282296      7.978396
  H       0.835179     -2.758092      6.175739
  H       1.003193     -3.694620      3.871145
  H      -2.999523     -4.390631      1.603522
  H      -4.690988     -4.918433      1.877067
  H      -6.486434     -3.289100      1.727519
  H      -7.154198     -0.879476      1.554846
  H      -2.431902     -1.949674      2.293314
  H      -3.436736     -3.393265      6.086354
  H      -2.520761     -6.651334      9.409078
  H      -2.136117     -5.502974      8.104501
  H      -2.958951     -4.919426      9.574179
  H      -4.593409     -4.092065      8.225104
  H      -6.252095     -6.987421      6.589106
  H      -8.350657     -6.684951      5.256515
  H     -10.162031     -1.337652      5.183472
  H      -9.025283     -2.331633      4.259354
  H     -10.079487      0.611893      3.704182
  H      -8.747083      2.570809      2.907617
  H      -6.434249     -0.972083      5.381656
  H      -6.435033     -2.840485      7.742734
  N      -3.733380      3.366772      2.220992
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734445041661
  N      -2.632126      3.706704      4.974328
  Mo     -3.631284      2.435224      3.586328
  N      -4.958451      1.153450      4.543420
  C      -4.175806      0.154370      5.263757
  C      -2.830228      0.696643      5.771239
  N      -1.930431      1.226048      4.702807
  C      -0.872020      2.122635      5.226202
  C      -1.511642      3.362412      5.823122
  C      -1.333764      0.152548      3.858570
  C      -1.726523      0.495284      2.429861
  N      -3.160293      0.681794      2.407741
  H      -0.766079      4.175811      5.870156
  H      -1.839839      3.172542      6.862647
  H      -0.245809      2.396607      4.365157
  H      -0.237751      1.593899      5.959335
  H      -1.388864     -0.258694      1.699814
  H      -1.235433      1.445306      2.144878
  H      -1.764515     -0.814069      4.149724
  H      -0.246046      0.106807      4.022727
  H      -4.710451     -0.166778      6.173055
  H      -4.015437     -0.752073      4.648008
  H      -3.032126      1.509740      6.480693
  H      -2.309585     -0.107402      6.317245
  C     -10.705092      1.760956      7.018877
  C      -9.443525      2.387173      7.575730
  O      -9.346790      3.605233      7.746669
  N      -8.444364      1.487700      7.858722
  C      -7.160711      1.743919      8.355907
  C      -6.289647      0.648602      8.496104
  C      -4.994230      0.828916      8.965811
  C      -4.563258      2.103416      9.310255
  F      -3.269414      2.251142      9.706635
  C      -5.400495      3.219681      9.192508
  C      -4.927430      4.603600      9.517824
  O      -4.162717      4.830207     10.443579
  C      -5.403349      5.725951      8.579406
  C      -5.173428      5.308509      7.148913
  C      -6.240707      5.130378      6.253035
  C      -6.013520      4.474306      5.046863
  N      -4.796848      4.032575      4.718184
  C      -3.731737      4.292692      5.520778
  C      -3.885880      4.934405      6.761179
  C      -6.702715      3.020894      8.706341
  C      -1.972574     -1.605485      9.766149
  C      -2.370492     -2.190117      8.430236
  O      -3.554961     -2.363694      8.117049
  N      -1.319954     -2.477890      7.598471
  C      -1.314383     -3.001670      6.289127
  C      -0.062802     -3.089509      5.652423
  C       0.039936     -3.601872      4.367080
  C      -1.112603     -4.017208      3.708019
  F      -0.959236     -4.539046      2.463560
  C      -2.375788     -3.946958      4.303599
  C      -3.660897     -4.429818      3.674183
  O      -4.525749     -4.908250      4.393813
  C      -3.909450     -4.213537      2.187034
  C      -4.386373     -2.784717      2.008004
  C      -5.745125     -2.496212      1.823362
  C      -6.110686     -1.150724      1.747576
  N      -5.272350     -0.124115      1.897768
  C      -3.962046     -0.387600      2.139673
  C      -3.487773     -1.730474      2.135666
  C      -2.457476     -3.438494      5.612473
  C      -2.880366     -5.759060      8.885015
  C      -4.197419     -6.093137      8.209171
  O      -4.502575     -7.246018      7.906382
  N      -4.985004     -4.993579      7.957607
  C      -6.187505     -4.926071      7.239135
  C      -6.741019     -6.017209      6.543159
  C      -7.899503     -5.845553      5.790469
  C      -8.493852     -4.595202      5.711700
  F      -9.634200     -4.465123      4.979277
  C      -7.989318     -3.493235      6.413417
  C      -8.580068     -2.129925      6.370136
  O      -8.572839     -1.428713      7.383869
  C      -9.095444     -1.576547      5.053856
  C      -8.348911     -0.328189      4.627009
  C      -9.012866      0.678845      3.916439
  C      -8.261700      1.768101      3.471507
  N      -6.954398      1.917270      3.681881
  C      -6.301030      0.953663      4.374094
  C      -6.983776     -0.187203      4.861758
  C      -6.840519     -3.690022      7.194093
  H     -10.814423      2.071270      5.969991
  H     -10.705332      0.664507      7.064654
  H     -11.566082      2.153654      7.575103
  H      -8.630089      0.503741      7.629961
  H      -6.637814     -0.351391      8.235600
  H      -4.319272     -0.022077      9.050784
  H      -4.834496      6.624759      8.853461
  H      -6.471006      5.930353      8.753487
  H      -7.254880      5.421809      6.524960
  H      -6.814089      4.231980      4.350597
  H      -3.037074      5.057854      7.434609
  H      -7.381171      3.861052      8.596008
  H      -2.126167     -0.515496      9.740930
  H      -2.632895     -2.012435     10.541405
  H      -0.926549     -1.800017     10.035935
  H      -0.396867     -2.282817      7.977269
  H       0.838013     -2.756910      6.173273
  H       1.004884     -3.693040      3.868504
  H      -2.999526     -4.390423      1.602304
  H      -4.690578     -4.918682      1.877744
  H      -6.486820     -3.289611      1.727948
  H      -7.155171     -0.880249      1.556047
  H      -2.432079     -1.949397      2.290598
  H      -3.434099     -3.391064      6.085146
  H      -2.524593     -6.646436      9.419364
  H      -2.137687     -5.498617      8.114799
  H      -2.963403     -4.914542      9.582638
  H      -4.593480     -4.087662      8.226991
  H      -6.247371     -6.983851      6.588455
  H      -8.343878     -6.683081      5.252259
  H     -10.163468     -1.337249      5.182604
  H      -9.026107     -2.331113      4.258782
  H     -10.080824      0.613698      3.705052
  H      -8.747661      2.572260      2.908480
  H      -6.435478     -0.973468      5.379143
  H      -6.438212     -2.838143      7.745400
  N      -3.732470      3.367092      2.221143
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734445872280
  N      -2.632816      3.708085      4.973827
  Mo     -3.631920      2.435183      3.586662
  N      -4.958716      1.152930      4.543967
  C      -4.176058      0.154728      5.265219
  C      -2.830969      0.698016      5.772912
  N      -1.931103      1.226811      4.704151
  C      -0.872866      2.123887      5.227179
  C      -1.512718      3.363904      5.823309
  C      -1.334048      0.152657      3.860958
  C      -1.725573      0.494797      2.431833
  N      -3.159307      0.681580      2.408867
  H      -0.767074      4.177233      5.870375
  H      -1.841505      3.174620      6.862740
  H      -0.246565      2.397432      4.366064
  H      -0.238642      1.595694      5.960737
  H      -1.387865     -0.259967      1.702636
  H      -1.233874      1.444328      2.146367
  H      -1.765448     -0.813722      4.151930
  H      -0.246503      0.106672      4.026265
  H      -4.710607     -0.166645      6.174502
  H      -4.014834     -0.751756      4.649738
  H      -3.033387      1.511659      6.481566
  H      -2.310279     -0.105389      6.319818
  C     -10.701558      1.760037      7.016523
  C      -9.441081      2.386982      7.575008
  O      -9.345652      3.604892      7.747696
  N      -8.441136      1.488061      7.857048
  C      -7.158019      1.744820      8.355250
  C      -6.286374      0.649972      8.496306
  C      -4.991228      0.831393      8.966241
  C      -4.561002      2.106302      9.310310
  F      -3.267367      2.254976      9.706921
  C      -5.398845      3.221956      9.191774
  C      -4.927036      4.606521      9.516631
  O      -4.164489      4.834489     10.443785
  C      -5.404340      5.728048      8.577810
  C      -5.174545      5.310398      7.147436
  C      -6.241955      5.130974      6.251904
  C      -6.014700      4.474004      5.046261
  N      -4.797855      4.032581      4.717784
  C      -3.732703      4.294029      5.519874
  C      -3.886890      4.936876      6.759607
  C      -6.700782      3.022173      8.705327
  C      -1.973450     -1.607867      9.768172
  C      -2.371661     -2.191393      8.431755
  O      -3.556135     -2.364949      8.118520
  N      -1.321165     -2.477684      7.599419
  C      -1.315606     -3.001352      6.290011
  C      -0.064064     -3.089591      5.653319
  C       0.038349     -3.602065      4.367993
  C      -1.114322     -4.017148      3.709019
  F      -0.961092     -4.538969      2.464548
  C      -2.377545     -3.946416      4.304563
  C      -3.662878     -4.428725      3.675111
  O      -4.528340     -4.905835      4.394865
  C      -3.910818     -4.213142      2.187801
  C      -4.386840     -2.784157      2.008041
  C      -5.745400     -2.494738      1.822518
  C      -6.110101     -1.149113      1.746398
  N      -5.271245     -0.122951      1.897201
  C      -3.961245     -0.387290      2.139888
  C      -3.487740     -1.730431      2.136057
  C      -2.458872     -3.437757      5.613415
  C      -2.878138     -5.761836      8.878539
  C      -4.196768     -6.096104      8.205452
  O      -4.502204     -7.248824      7.902465
  N      -4.985047     -4.996515      7.956392
  C      -6.188099     -4.928232      7.239036
  C      -6.742845     -6.019054      6.543660
  C      -7.901829     -5.846797      5.791836
  C      -8.495431     -4.596059      5.713555
  F      -9.636426     -4.465254      4.982287
  C      -7.989543     -3.494308      6.414701
  C      -8.578980     -2.130452      6.371277
  O      -8.569914     -1.428633      7.384551
  C      -9.095105     -1.577233      5.055162
  C      -8.348961     -0.329178      4.627286
  C      -9.012737      0.677050      3.915430
  C      -8.261569      1.766238      3.470243
  N      -6.954546      1.916069      3.681581
  C      -6.301145      0.952842      4.374447
  C      -6.983889     -0.187818      4.862472
  C      -6.840191     -3.691682      7.194381
  H     -10.811219      2.072515      5.968376
  H     -10.700061      0.663542      7.060520
  H     -11.563145      2.150090      7.573806
  H      -8.626397      0.504045      7.628215
  H      -6.633685     -0.350383      8.235916
  H      -4.315585     -0.018972      9.052062
  H      -4.836444      6.627627      8.851349
  H      -6.472162      5.931266      8.752393
  H      -7.256253      5.421788      6.524038
  H      -6.815308      4.230284      4.350507
  H      -3.037990      5.061646      7.432684
  H      -7.379894      3.861820      8.595039
  H      -2.123848     -0.517447      9.743747
  H      -2.634749     -2.013970     10.543020
  H      -0.927977     -1.805517     10.038012
  H      -0.398127     -2.282482      7.978286
  H       0.836919     -2.757245      6.174025
  H       1.003183     -3.693513      3.869244
  H      -3.000967     -4.390924      1.603206
  H      -4.692371     -4.917951      1.878769
  H      -6.487594     -3.287593      1.726476
  H      -7.154322     -0.877985      1.554219
  H      -2.432230     -1.949826      2.291650
  H      -3.435588     -3.389509      6.085777
  H      -2.520516     -6.649480      9.411171
  H      -2.137572     -5.499608      8.106905
  H      -2.960564     -4.918172      9.577312
  H      -4.593225     -4.090912      8.226356
  H      -6.249882     -6.986065      6.588841
  H      -8.347156     -6.684099      5.254072
  H     -10.163237     -1.338670      5.184334
  H      -9.025789     -2.332072      4.260287
  H     -10.080514      0.611437      3.703362
  H      -8.747337      2.569832      2.906236
  H      -6.436000     -0.974071      5.380281
  H      -6.436602     -2.839731      7.744655
  N      -3.733694      3.366468      2.221170
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655462-hRnS/orca E -7413.734446938341
  N      -2.633025      3.709483      4.973700
  Mo     -3.632145      2.435674      3.586962
  N      -4.958644      1.152730      4.544084
  C      -4.176027      0.155084      5.265959
  C      -2.831351      0.699055      5.773989
  N      -1.931440      1.227655      4.705179
  C      -0.873363      2.124972      5.228135
  C      -1.513382      3.365092      5.823794
  C      -1.334053      0.153226      3.862619
  C      -1.724383      0.495290      2.433202
  N      -3.158086      0.682293      2.409335
  H      -0.767630      4.178307      5.871174
  H      -1.842763      3.176040      6.863077
  H      -0.246916      2.398321      4.367063
  H      -0.239267      1.597029      5.961981
  H      -1.386478     -0.259782      1.704415
  H      -1.232274      1.444606      2.147800
  H      -1.766235     -0.812947      4.153009
  H      -0.246689      0.106772      4.029059
  H      -4.710703     -0.166496      6.175100
  H      -4.014280     -0.751460      4.650661
  H      -3.034294      1.513020      6.482114
  H      -2.310549     -0.103854      6.321519
  C     -10.699470      1.756871      7.015169
  C      -9.439443      2.385570      7.572726
  O      -9.345652      3.603545      7.745729
  N      -8.438484      1.487794      7.854988
  C      -7.156055      1.745728      8.354311
  C      -6.283671      0.651596      8.496401
  C      -4.989114      0.834306      8.967379
  C      -4.560022      2.109676      9.311195
  F      -3.266806      2.259438      9.708703
  C      -5.398583      3.224614      9.191551
  C      -4.928252      4.609743      9.516587
  O      -4.165911      4.838314     10.443706
  C      -5.405091      5.730576      8.576648
  C      -5.175304      5.312147      7.146534
  C      -6.242682      5.131894      6.251113
  C      -6.015285      4.474141      5.045938
  N      -4.798298      4.032917      4.717708
  C      -3.733179      4.295276      5.519492
  C      -3.887521      4.938884      6.758797
  C      -6.700074      3.023559      8.704380
  C      -1.974355     -1.609652      9.768195
  C      -2.372821     -2.192463      8.431484
  O      -3.557327     -2.365287      8.117962
  N      -1.322329     -2.478646      7.599032
  C      -1.316846     -3.002550      6.289696
  C      -0.065275     -3.091868      5.653256
  C       0.036803     -3.604420      4.367904
  C      -1.116113     -4.018524      3.708761
  F      -0.963060     -4.540437      2.464294
  C      -2.379375     -3.946749      4.304116
  C      -3.664992     -4.427890      3.674397
  O      -4.531265     -4.903538      4.394161
  C      -3.912407     -4.212128      2.187009
  C      -4.387198     -2.782674      2.007239
  C      -5.745501     -2.492328      1.821024
  C      -6.109321     -1.146516      1.744569
  N      -5.269911     -0.120889      1.895914
  C      -3.960198     -0.386099      2.139487
  C      -3.487479     -1.729538      2.135745
  C      -2.460372     -3.438028      5.612951
  C      -2.877329     -5.764514      8.877522
  C      -4.196566     -6.098718      8.205409
  O      -4.501517     -7.251067      7.900703
  N      -4.985181     -4.999010      7.957640
  C      -6.188029     -4.929966      7.240059
  C      -6.743643     -6.020700      6.545236
  C      -7.902618     -5.847977      5.793449
  C      -8.495447     -4.596886      5.714923
  F      -9.636651     -4.465645      4.984057
  C      -7.988688     -3.495215      6.415579
  C      -8.577244     -2.131029      6.371902
  O      -8.566632     -1.428651      7.384806
  C      -9.094405     -1.577884      5.056142
  C      -8.348640     -0.329901      4.627517
  C      -9.012589      0.675940      3.915342
  C      -8.261570      1.765126      3.469789
  N      -6.954631      1.915426      3.681309
  C      -6.300980      0.952381      4.374338
  C      -6.983541     -0.188229      4.862595
  C      -6.839193     -3.692954      7.194965
  H     -10.812506      2.072746      5.968444
  H     -10.694783      0.660281      7.055851
  H     -11.560782      2.142477      7.576045
  H      -8.622926      0.503440      7.626975
  H      -6.629825     -0.349137      8.235973
  H      -4.312770     -0.015393      9.054039
  H      -4.837254      6.630387      8.849570
  H      -6.472890      5.933967      8.751246
  H      -7.257034      5.422558      6.523188
  H      -6.815839      4.229475      4.350452
  H      -3.038619      5.064495      7.431725
  H      -7.379885      3.862556      8.593551
  H      -2.123010     -0.519005      9.744356
  H      -2.636159     -2.015421     10.542771
  H      -0.929194     -1.809112     10.038037
  H      -0.399290     -2.283957      7.978151
  H       0.835940     -2.760285      6.174034
  H       1.001575     -3.696684      3.869183
  H      -3.002701     -4.390818      1.602460
  H      -4.694623     -4.916177      1.877953
  H      -6.488212     -3.284645      1.724502
  H      -7.153209     -0.874730      1.551637
  H      -2.432151     -1.949503      2.291739
  H      -3.437124     -3.389121      6.085164
  H      -2.518643     -6.652517      9.408810
  H      -2.137882     -5.500756      8.105329
  H      -2.959750     -4.921679      9.577281
  H      -4.593588     -4.093746      8.228943
  H      -6.251451     -6.988075      6.590928
  H      -8.348578     -6.685197      5.256088
  H     -10.162480     -1.339545      5.186355
  H      -9.026002     -2.332818      4.261259
  H     -10.080413      0.610180      3.703423
  H      -8.747473      2.568436      2.905494
  H      -6.435747     -0.974545      5.380392
  H      -6.434883     -2.840923      7.744567
  N      -3.734200      3.366815      2.221428
