122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7468.996660592136
  N      -3.155011      4.107296      5.010827
  Mo     -3.764868      2.940609      3.435257
  N      -4.294588      1.183645      4.508573
  C      -3.153562      0.440282      4.985436
  C      -2.020055      1.387752      5.367223
  N      -1.653297      2.274899      4.259147
  C      -0.915860      3.441333      4.762027
  C      -1.865910      4.315371      5.597505
  C      -0.868688      1.561568      3.245165
  C      -1.493412      1.849942      1.872294
  N      -2.919719      1.662027      1.937574
  H      -1.560804      5.370601      5.531410
  H      -1.845439      4.030735      6.661911
  H      -0.579953      4.015108      3.894456
  H      -0.043275      3.128846      5.351761
  H      -1.024943      1.229203      1.096059
  H      -1.315334      2.899873      1.617958
  H      -0.915490      0.488217      3.442567
  H       0.183520      1.863663      3.266917
  H      -3.404376     -0.131943      5.894285
  H      -2.815901     -0.294183      4.235056
  H      -2.386988      1.993099      6.198679
  H      -1.149440      0.809957      5.710852
  C     -13.053282      4.026501      9.648652
  C     -11.563294      4.150585      9.453089
  O     -10.968445      5.207194      9.459752
  N     -10.955006      2.935529      9.259942
  C      -9.606998      2.664583      9.034605
  C      -9.247495      1.383619      8.608311
  C      -7.925919      1.068809      8.361024
  C      -6.958354      2.035522      8.560608
  F      -5.664646      1.732348      8.277857
  C      -7.278559      3.317136      8.999068
  C      -6.204845      4.324436      9.238619
  O      -5.224537      4.082021      9.906701
  C      -6.378263      5.622317      8.473142
  C      -5.984286      5.202675      7.082363
  C      -6.954010      4.847721      6.134763
  C      -6.552188      4.307131      4.928863
  N      -5.277436      4.109131      4.622531
  C      -4.325697      4.460396      5.525123
  C      -4.648722      5.030607      6.765850
  C      -8.614702      3.621613      9.229597
  C       3.423023     -2.417731      6.868962
  C       2.248444     -2.555663      5.933003
  O       1.407212     -1.692297      5.779064
  N       2.245076     -3.754932      5.270749
  C       1.338342     -4.225858      4.323427
  C       1.670636     -5.365812      3.584683
  C       0.804294     -5.856338      2.626505
  C      -0.387520     -5.199746      2.382917
  F      -1.219069     -5.707120      1.443317
  C      -0.758082     -4.069424      3.110002
  C      -2.013505     -3.314491      2.907982
  O      -2.555334     -2.739142      3.837559
  C      -2.547493     -3.221013      1.488201
  C      -3.336187     -1.948458      1.360487
  C      -4.722677     -1.948862      1.185864
  C      -5.365894     -0.729361      1.204504
  N      -4.766064      0.427966      1.423659
  C      -3.429506      0.456613      1.638143
  C      -2.685973     -0.746158      1.530602
  C       0.115406     -3.608237      4.095336
  C      -8.671823     -6.628536     12.645223
  C      -8.376887     -7.019171     11.218557
  O      -8.316151     -8.165730     10.832890
  N      -8.186896     -5.927307     10.406694
  C      -7.901587     -5.886847      9.045934
  C      -7.791289     -7.034685      8.256543
  C      -7.508237     -6.916044      6.909594
  C      -7.333811     -5.670108      6.337097
  F      -7.060192     -5.635983      5.009696
  C      -7.436980     -4.497377      7.089792
  C      -7.275753     -3.114094      6.584072
  O      -7.398157     -2.162503      7.336988
  C      -6.959575     -2.925250      5.114109
  C      -6.817498     -1.468467      4.780770
  C      -7.953357     -0.687506      4.525932
  C      -7.748393      0.634333      4.206223
  N      -6.566368      1.228441      4.174514
  C      -5.448927      0.520243      4.476970
  C      -5.582150     -0.873411      4.755331
  C      -7.723833     -4.643172      8.450149
  H     -13.511533      3.575457      8.771063
  H     -13.266278      3.403792     10.514695
  H     -13.476019      5.014570      9.804578
  H     -11.563375      2.126742      9.209868
  H     -10.004074      0.627490      8.462483
  H      -7.639501      0.087468      8.016161
  H      -5.698233      6.375079      8.869965
  H      -7.407913      5.969932      8.500244
  H      -8.001691      4.982521      6.348482
  H      -7.286842      4.019931      4.187572
  H      -3.876420      5.270322      7.480389
  H      -8.889091      4.601182      9.583735
  H       4.355099     -2.463886      6.309816
  H       3.362056     -1.462325      7.381749
  H       3.413872     -3.220376      7.603022
  H       3.037523     -4.364873      5.438848
  H       2.607260     -5.871605      3.761940
  H       1.043898     -6.740585      2.058177
  H      -1.715947     -3.244666      0.781321
  H      -3.180951     -4.091130      1.298586
  H      -5.272768     -2.867006      1.056738
  H      -6.438590     -0.663947      1.051236
  H      -1.614430     -0.750323      1.668065
  H      -0.174683     -2.743071      4.668270
  H      -8.815444     -7.526710     13.238683
  H      -7.843966     -6.054864     13.056754
  H      -9.573866     -6.021773     12.688408
  H      -8.249890     -5.017804     10.849313
  H      -7.926069     -8.006439      8.701170
  H      -7.419810     -7.791677      6.286488
  H      -7.761025     -3.377731      4.524533
  H      -6.031723     -3.456753      4.887341
  H      -8.944167     -1.112225      4.556633
  H      -8.586214      1.279175      3.954991
  H      -4.707189     -1.488702      4.903396
  H      -7.802291     -3.735307      9.031644
  N      -3.728576      4.582609      2.079005
  N      -3.707245      5.547766      1.281809
  H      -2.805007      6.035672      1.306098
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.025653916226
  N      -3.110003      4.141796      4.987535
  Mo     -3.740041      2.965997      3.431136
  N      -4.267133      1.233533      4.529396
  C      -3.123658      0.469161      4.998791
  C      -1.983879      1.406748      5.361661
  N      -1.623745      2.291916      4.232934
  C      -0.873108      3.467559      4.719352
  C      -1.811903      4.344480      5.559628
  C      -0.853120      1.562654      3.201620
  C      -1.493197      1.855833      1.840565
  N      -2.923752      1.681577      1.935656
  H      -1.501474      5.400672      5.486637
  H      -1.782379      4.063750      6.627504
  H      -0.542666      4.034177      3.839868
  H       0.008822      3.152432      5.299479
  H      -1.043162      1.226418      1.055378
  H      -1.302450      2.908318      1.578586
  H      -0.906450      0.485870      3.408822
  H       0.205871      1.857758      3.213177
  H      -3.370054     -0.094235      5.915393
  H      -2.803117     -0.279081      4.248800
  H      -2.332569      2.025959      6.195954
  H      -1.106888      0.827793      5.697031
  C     -13.098760      3.913665      9.472307
  C     -11.599973      4.088768      9.325402
  O     -11.043660      5.179291      9.347829
  N     -10.936214      2.890407      9.161165
  C      -9.564384      2.654284      8.980073
  C      -9.164420      1.371693      8.574680
  C      -7.823696      1.075874      8.369578
  C      -6.877261      2.063807      8.590783
  F      -5.572310      1.778579      8.347143
  C      -7.235038      3.348912      9.004998
  C      -6.183910      4.388039      9.252275
  O      -5.207189      4.171211      9.947972
  C      -6.357886      5.678016      8.454264
  C      -5.955759      5.253682      7.059821
  C      -6.932343      4.886597      6.113633
  C      -6.535509      4.328962      4.906874
  N      -5.251719      4.135702      4.604093
  C      -4.291643      4.503458      5.506477
  C      -4.610487      5.082205      6.744637
  C      -8.589638      3.636158      9.193099
  C       3.445828     -2.412801      6.887941
  C       2.253207     -2.547612      5.961752
  O       1.408061     -1.671993      5.822489
  N       2.231334     -3.753478      5.292522
  C       1.306751     -4.228033      4.350104
  C       1.641417     -5.374373      3.610645
  C       0.769211     -5.878906      2.655818
  C      -0.433225     -5.229406      2.417000
  F      -1.267153     -5.750856      1.482057
  C      -0.809121     -4.095679      3.144177
  C      -2.078807     -3.339762      2.952525
  O      -2.601790     -2.771279      3.901174
  C      -2.644353     -3.226836      1.535617
  C      -3.422819     -1.942427      1.405600
  C      -4.814832     -1.922695      1.252788
  C      -5.445239     -0.683164      1.275921
  N      -4.819082      0.473718      1.474600
  C      -3.470784      0.474549      1.655909
  C      -2.746898     -0.741619      1.552105
  C       0.070938     -3.617934      4.124892
  C      -8.591474     -6.774581     12.665139
  C      -8.334022     -7.140544     11.216505
  O      -8.294661     -8.293194     10.808794
  N      -8.151140     -6.032696     10.412223
  C      -7.895670     -5.964911      9.036468
  C      -7.811454     -7.096994      8.207709
  C      -7.556601     -6.938631      6.852371
  C      -7.385355     -5.672283      6.311426
  F      -7.140624     -5.602995      4.977691
  C      -7.463081     -4.516019      7.102016
  C      -7.301689     -3.103595      6.637412
  O      -7.404413     -2.185828      7.441049
  C      -7.010713     -2.845354      5.163946
  C      -6.857591     -1.380491      4.847461
  C      -7.985318     -0.575133      4.616025
  C      -7.760289      0.755463      4.289025
  N      -6.560146      1.328116      4.230239
  C      -5.455858      0.588792      4.520385
  C      -5.603612     -0.803127      4.801697
  C      -7.721180     -4.702594      8.468164
  H     -13.518370      3.438305      8.577097
  H     -13.325961      3.283284     10.340631
  H     -13.561796      4.893779      9.608111
  H     -11.519308      2.060675      9.098396
  H      -9.910231      0.594671      8.409135
  H      -7.507682      0.090468      8.035809
  H      -5.687660      6.445716      8.855661
  H      -7.397559      6.020231      8.465393
  H      -7.988670      5.019966      6.331491
  H      -7.270909      4.023469      4.164648
  H      -3.830083      5.327621      7.461980
  H      -8.893249      4.623247      9.523782
  H       4.380744     -2.461888      6.316025
  H       3.392200     -1.451515      7.403998
  H       3.447627     -3.221096      7.629282
  H       3.026252     -4.366250      5.452066
  H       2.592180     -5.876893      3.785037
  H       1.014273     -6.772151      2.085598
  H      -1.820759     -3.262581      0.810662
  H      -3.288973     -4.098442      1.354347
  H      -5.385369     -2.842039      1.138891
  H      -6.526280     -0.605837      1.136301
  H      -1.664849     -0.759401      1.675562
  H      -0.224351     -2.743290      4.695640
  H      -8.729636     -7.689406     13.246062
  H      -7.743472     -6.211758     13.074337
  H      -9.492807     -6.154905     12.748096
  H      -8.195387     -5.129450     10.876175
  H      -7.944251     -8.086810      8.629986
  H      -7.487898     -7.803437      6.196031
  H      -7.828559     -3.280924      4.573322
  H      -6.090428     -3.384876      4.900063
  H      -8.993395     -0.984917      4.664934
  H      -8.599206      1.417380      4.051416
  H      -4.727894     -1.437539      4.931253
  H      -7.779679     -3.803547      9.081776
  N      -3.692046      4.525899      2.107300
  N      -3.676139      5.462164      1.313488
  H      -2.770236      5.973335      1.345553
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.043516768319
  N      -3.076842      4.171155      4.990185
  Mo     -3.717559      2.991855      3.444834
  N      -4.249997      1.280455      4.565223
  C      -3.111387      0.495680      5.032489
  C      -1.965610      1.422825      5.379894
  N      -1.606122      2.305269      4.234754
  C      -0.843734      3.484583      4.712988
  C      -1.774194      4.363831      5.555959
  C      -0.845904      1.559919      3.193329
  C      -1.491779      1.858343      1.840085
  N      -2.924247      1.703884      1.954652
  H      -1.455539      5.419224      5.481537
  H      -1.741894      4.083978      6.625522
  H      -0.512527      4.043604      3.826575
  H       0.041641      3.162627      5.286583
  H      -1.058322      1.220379      1.049872
  H      -1.285669      2.909550      1.571278
  H      -0.910156      0.483595      3.412647
  H       0.218238      1.844957      3.203838
  H      -3.359003     -0.059912      5.954024
  H      -2.807281     -0.264362      4.284938
  H      -2.296868      2.056839      6.212333
  H      -1.084221      0.844497      5.709066
  C     -13.133758      3.866379      9.239249
  C     -11.628362      4.057462      9.150122
  O     -11.086158      5.163146      9.191342
  N     -10.937543      2.869324      9.017768
  C      -9.551513      2.656002      8.889387
  C      -9.118351      1.373423      8.507210
  C      -7.763385      1.092133      8.353525
  C      -6.837820      2.096434      8.603235
  F      -5.523281      1.825366      8.408982
  C      -7.229286      3.382989      8.991665
  C      -6.200877      4.445273      9.255455
  O      -5.237577      4.249738      9.983664
  C      -6.364257      5.726651      8.432023
  C      -5.944364      5.299360      7.040539
  C      -6.918755      4.926601      6.089464
  C      -6.520544      4.355189      4.885276
  N      -5.229123      4.162509      4.594292
  C      -4.269638      4.540978      5.504165
  C      -4.590894      5.125262      6.737638
  C      -8.597471      3.656683      9.128097
  C       3.450645     -2.457626      6.866652
  C       2.243698     -2.587039      5.952706
  O       1.397200     -1.702552      5.826980
  N       2.200959     -3.792974      5.277152
  C       1.255664     -4.255934      4.343387
  C       1.576989     -5.405326      3.595784
  C       0.690740     -5.905994      2.646467
  C      -0.513394     -5.247087      2.424240
  F      -1.362054     -5.760806      1.494652
  C      -0.876617     -4.113352      3.159462
  C      -2.151231     -3.345931      2.984707
  O      -2.651259     -2.782670      3.950601
  C      -2.744240     -3.214383      1.576703
  C      -3.507093     -1.919101      1.452209
  C      -4.900928     -1.872464      1.318481
  C      -5.512115     -0.613844      1.348662
  N      -4.860468      0.536781      1.534428
  C      -3.506203      0.501185      1.690645
  C      -2.804095     -0.725727      1.585501
  C       0.017505     -3.636620      4.133153
  C      -8.482002     -6.938263     12.676640
  C      -8.243053     -7.255503     11.209930
  O      -8.203837     -8.403034     10.765701
  N      -8.076628     -6.125512     10.430691
  C      -7.840150     -6.022942      9.048827
  C      -7.761158     -7.136936      8.188224
  C      -7.524878     -6.938742      6.830509
  C      -7.368038     -5.653198      6.322725
  F      -7.141111     -5.541743      4.987320
  C      -7.441496     -4.517204      7.145456
  C      -7.292640     -3.083314      6.714276
  O      -7.391675     -2.193051      7.552551
  C      -7.020893     -2.778953      5.244307
  C      -6.872209     -1.312152      4.930905
  C      -7.996139     -0.498279      4.710073
  C      -7.764191      0.836954      4.367287
  N      -6.556344      1.401189      4.285365
  C      -5.462311      0.646369      4.574135
  C      -5.608417     -0.740014      4.867497
  C      -7.680185     -4.742827      8.511244
  H     -13.518145      3.380704      8.328593
  H     -13.393951      3.234364     10.102556
  H     -13.611111      4.845586      9.352591
  H     -11.505935      2.029787      8.938314
  H      -9.851506      0.583650      8.317465
  H      -7.422194      0.106060      8.034403
  H      -5.707239      6.502841      8.846080
  H      -7.409503      6.064433      8.418938
  H      -7.979980      5.061539      6.302632
  H      -7.247948      4.037595      4.137867
  H      -3.810724      5.371773      7.460596
  H      -8.928594      4.647280      9.434029
  H       4.384482     -2.509786      6.284943
  H       3.403960     -1.493761      7.384340
  H       3.462848     -3.268702      7.611178
  H       2.994062     -4.412280      5.424725
  H       2.531758     -5.913798      3.759132
  H       0.926699     -6.802209      2.069379
  H      -1.930092     -3.262315      0.836955
  H      -3.399709     -4.083914      1.403280
  H      -5.492546     -2.784629      1.213931
  H      -6.595917     -0.521708      1.220791
  H      -1.717227     -0.759903      1.696475
  H      -0.267846     -2.756498      4.708008
  H      -8.606426     -7.876264     13.228122
  H      -7.630229     -6.381277     13.097236
  H      -9.387944     -6.324157     12.798134
  H      -8.119066     -5.234705     10.920295
  H      -7.883321     -8.141025      8.589013
  H      -7.459785     -7.787657      6.146926
  H      -7.845394     -3.214859      4.656470
  H      -6.103098     -3.318613      4.958556
  H      -9.011796     -0.900043      4.774895
  H      -8.607013      1.501012      4.135505
  H      -4.730110     -1.378469      4.989766
  H      -7.735172     -3.857188      9.151328
  N      -3.644894      4.443594      2.186587
  N      -3.634633      5.359860      1.390066
  H      -2.733102      5.893091      1.416673
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.051740509115
  N      -3.056605      4.203910      5.017909
  Mo     -3.700135      3.019728      3.478240
  N      -4.236159      1.316769      4.624360
  C      -3.098583      0.519218      5.079018
  C      -1.948109      1.442613      5.411617
  N      -1.594923      2.326219      4.256927
  C      -0.827683      3.508761      4.731350
  C      -1.752465      4.386403      5.581647
  C      -0.841414      1.570294      3.209619
  C      -1.491884      1.869268      1.862082
  N      -2.923760      1.729408      1.993172
  H      -1.426537      5.440630      5.512104
  H      -1.717546      4.102468      6.650673
  H      -0.497566      4.063115      3.841067
  H       0.060754      3.181428      5.297392
  H      -1.072588      1.224787      1.069066
  H      -1.274823      2.917384      1.585544
  H      -0.912916      0.496396      3.440463
  H       0.224917      1.849392      3.223875
  H      -3.339674     -0.033924      6.003730
  H      -2.809006     -0.246164      4.330135
  H      -2.262452      2.084851      6.244341
  H      -1.058238      0.869826      5.727784
  C     -13.135903      3.751788      8.910032
  C     -11.631552      3.971553      8.903944
  O     -11.117188      5.091103      8.981806
  N     -10.906601      2.802535      8.804607
  C      -9.509416      2.624581      8.748195
  C      -9.028537      1.352321      8.386739
  C      -7.661098      1.099818      8.304165
  C      -6.772431      2.124709      8.604403
  F      -5.445194      1.882975      8.479094
  C      -7.212901      3.403116      8.968704
  C      -6.223117      4.493875      9.264316
  O      -5.281568      4.325044     10.028127
  C      -6.379871      5.767043      8.424457
  C      -5.941006      5.341760      7.038100
  C      -6.908875      4.964107      6.082086
  C      -6.506767      4.379128      4.885230
  N      -5.211416      4.187570      4.605243
  C      -4.256719      4.577931      5.520280
  C      -4.583411      5.166385      6.749485
  C      -8.592846      3.648365      9.033292
  C       3.459245     -2.525240      6.796035
  C       2.235123     -2.641323      5.903559
  O       1.390537     -1.749941      5.803216
  N       2.168230     -3.840159      5.217408
  C       1.199491     -4.284803      4.297531
  C       1.501723     -5.429782      3.533638
  C       0.596999     -5.918910      2.594856
  C      -0.607963     -5.250643      2.402757
  F      -1.477209     -5.749252      1.482421
  C      -0.953001     -4.124019      3.155630
  C      -2.231437     -3.348738      3.011873
  O      -2.707573     -2.797928      3.996779
  C      -2.851269     -3.191881      1.618283
  C      -3.592043     -1.883379      1.511119
  C      -4.985798     -1.804466      1.403782
  C      -5.571430     -0.530888      1.451488
  N      -4.892405      0.607194      1.623248
  C      -3.535288      0.534720      1.745498
  C      -2.859629     -0.703629      1.633494
  C      -0.039113     -3.655720      4.116290
  C      -8.390522     -7.042804     12.705595
  C      -8.173261     -7.324465     11.228484
  O      -8.142459     -8.464905     10.759420
  N      -8.016365     -6.181227     10.469235
  C      -7.798671     -6.053446      9.084810
  C      -7.731242     -7.151863      8.201944
  C      -7.512604     -6.925150      6.844646
  C      -7.362839     -5.628341      6.362241
  F      -7.153044     -5.487313      5.026358
  C      -7.425824     -4.508782      7.208133
  C      -7.282290     -3.061320      6.805300
  O      -7.372682     -2.193842      7.668976
  C      -7.027797     -2.721649      5.342204
  C      -6.878549     -1.253962      5.041934
  C      -7.996771     -0.431094      4.834766
  C      -7.758596      0.902980      4.479982
  N      -6.546780      1.456413      4.373711
  C      -5.460513      0.690963      4.659079
  C      -5.608014     -0.690755      4.961684
  C      -7.646180     -4.762273      8.571858
  H     -13.464085      3.263479      7.977778
  H     -13.434560      3.108895      9.753999
  H     -13.635198      4.722824      9.002033
  H     -11.450468      1.950234      8.693529
  H      -9.734845      0.548197      8.154869
  H      -7.283580      0.121944      7.996864
  H      -5.740810      6.551300      8.852401
  H      -7.428792      6.095703      8.389698
  H      -7.972324      5.098906      6.288502
  H      -7.224597      4.047864      4.134904
  H      -3.807409      5.412170      7.477966
  H      -8.963056      4.633507      9.312650
  H       4.384716     -2.577497      6.199173
  H       3.424190     -1.564369      7.321230
  H       3.484642     -3.342373      7.535092
  H       2.959319     -4.466717      5.344470
  H       2.458306     -5.943278      3.675159
  H       0.818972     -6.811239      2.005058
  H      -2.050777     -3.251459      0.863251
  H      -3.519639     -4.053738      1.449503
  H      -5.600353     -2.703205      1.307305
  H      -6.655961     -0.420173      1.343207
  H      -1.771600     -0.758241      1.728030
  H      -0.308325     -2.776620      4.701273
  H      -8.507651     -7.995558     13.233840
  H      -7.533086     -6.495682     13.130334
  H      -9.293718     -6.429891     12.858601
  H      -8.051322     -5.300482     10.977417
  H      -7.848179     -8.163373      8.586478
  H      -7.456116     -7.760288      6.142366
  H      -7.858174     -3.153546      4.757264
  H      -6.117555     -3.263918      5.034270
  H      -9.016440     -0.822059      4.914887
  H      -8.602771      1.568901      4.256741
  H      -4.732267     -1.334588      5.072270
  H      -7.692739     -3.888926      9.230719
  N      -3.599544      4.375755      2.283398
  N      -3.598426      5.286014      1.469408
  H      -2.718076      5.849131      1.499088
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.055856963387
  N      -3.058066      4.232584      5.061169
  Mo     -3.701022      3.043895      3.522450
  N      -4.236578      1.337033      4.687387
  C      -3.096001      0.533988      5.117636
  C      -1.942415      1.457387      5.444706
  N      -1.599427      2.348175      4.291966
  C      -0.833512      3.531585      4.767576
  C      -1.755008      4.403858      5.628417
  C      -0.847831      1.592051      3.242146
  C      -1.502837      1.886130      1.896773
  N      -2.933097      1.751057      2.039563
  H      -1.423031      5.456723      5.571268
  H      -1.719930      4.108768      6.694231
  H      -0.507420      4.087650      3.877562
  H       0.058085      3.202008      5.326512
  H      -1.091998      1.236784      1.104041
  H      -1.282859      2.930717      1.612348
  H      -0.919845      0.520120      3.477410
  H       0.217792      1.871502      3.260092
  H      -3.324840     -0.026871      6.040799
  H      -2.815922     -0.225663      4.359721
  H      -2.245691      2.095189      6.283993
  H      -1.045113      0.887996      5.743918
  C     -13.066919      3.551002      8.537384
  C     -11.574215      3.815808      8.630044
  O     -11.103112      4.946980      8.762069
  N     -10.807617      2.673748      8.556066
  C      -9.405540      2.543815      8.581270
  C      -8.860723      1.295090      8.232550
  C      -7.484629      1.089451      8.231092
  C      -6.652401      2.139183      8.599738
  F      -5.312278      1.944450      8.554684
  C      -7.157810      3.397881      8.947331
  C      -6.224960      4.524603      9.286883
  O      -5.307801      4.387092     10.083278
  C      -6.392819      5.795295      8.446116
  C      -5.945965      5.378915      7.061247
  C      -6.909441      5.000724      6.103119
  C      -6.504506      4.405304      4.914584
  N      -5.209791      4.212398      4.639665
  C      -4.258284      4.610639      5.552564
  C      -4.588979      5.201681      6.780092
  C      -8.545548      3.594997      8.929313
  C       3.444353     -2.587610      6.724049
  C       2.207350     -2.688940      5.850236
  O       1.361348     -1.798588      5.780774
  N       2.129552     -3.874277      5.145545
  C       1.147095     -4.301452      4.234106
  C       1.438015     -5.430936      3.445046
  C       0.519909     -5.903909      2.512929
  C      -0.688308     -5.234630      2.354531
  F      -1.571726     -5.715264      1.438611
  C      -1.023008     -4.124762      3.134503
  C      -2.306295     -3.353070      3.026018
  O      -2.773143     -2.826777      4.028039
  C      -2.942853     -3.169469      1.645323
  C      -3.662269     -1.848742      1.564351
  C      -5.055718     -1.745276      1.488236
  C      -5.619595     -0.465484      1.562832
  N      -4.918847      0.659324      1.721070
  C      -3.560972      0.564787      1.803972
  C      -2.907764     -0.683064      1.679461
  C      -0.093498     -3.670417      4.085549
  C      -8.343195     -7.071160     12.755176
  C      -8.149476     -7.334840     11.273003
  O      -8.135026     -8.467604     10.790405
  N      -7.993968     -6.184848     10.526774
  C      -7.793640     -6.042564      9.142487
  C      -7.744131     -7.130713      8.248099
  C      -7.540963     -6.890679      6.891834
  C      -7.389304     -5.590598      6.422260
  F      -7.194790     -5.435454      5.085766
  C      -7.435164     -4.480776      7.280198
  C      -7.286892     -3.031209      6.890992
  O      -7.362588     -2.170432      7.762575
  C      -7.045013     -2.679717      5.431346
  C      -6.887485     -1.211218      5.151601
  C      -8.000827     -0.380325      4.957294
  C      -7.757485      0.948269      4.596521
  N      -6.544434      1.490098      4.470680
  C      -5.460117      0.720233      4.750732
  C      -5.614301     -0.659426      5.057779
  C      -7.639787     -4.747217      8.642908
  H     -13.321243      3.072377      7.578755
  H     -13.397818      2.882745      9.347438
  H     -13.599942      4.504145      8.615662
  H     -11.314700      1.806428      8.399466
  H      -9.522640      0.473777      7.943452
  H      -7.058069      0.130508      7.929012
  H      -5.769128      6.587006      8.880672
  H      -7.444831      6.110890      8.407146
  H      -7.972385      5.135448      6.305598
  H      -7.218267      4.063837      4.166378
  H      -3.816790      5.442735      7.512213
  H      -8.966347      4.564789      9.185491
  H       4.359617     -2.628599      6.112918
  H       3.416365     -1.636885      7.266086
  H       3.482951     -3.416914      7.447063
  H       2.922022     -4.502919      5.249454
  H       2.396932     -5.943589      3.560533
  H       0.733344     -6.783478      1.903632
  H      -2.155358     -3.234939      0.878303
  H      -3.624459     -4.019577      1.474517
  H      -5.686933     -2.631405      1.398402
  H      -6.704075     -0.338436      1.483493
  H      -1.820592     -0.755094      1.756020
  H      -0.351485     -2.801420      4.688010
  H      -8.460569     -8.029418     13.271440
  H      -7.476671     -6.536867     13.174823
  H      -9.237631     -6.453161     12.929468
  H      -8.015724     -5.310393     11.045673
  H      -7.862422     -8.144338      8.623576
  H      -7.498239     -7.717464      6.180743
  H      -7.881815     -3.101605      4.849145
  H      -6.145773     -3.228349      5.105063
  H      -9.021241     -0.761867      5.048873
  H      -8.599420      1.618171      4.381581
  H      -4.744010     -1.310628      5.154967
  H      -7.672608     -3.881933      9.311076
  N      -3.575571      4.390189      2.322982
  N      -3.574240      5.298110      1.491314
  H      -2.729296      5.899603      1.563893
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.059299850456
  N      -3.074435      4.280186      5.081735
  Mo     -3.684459      3.082116      3.532280
  N      -4.239759      1.367491      4.716883
  C      -3.101143      0.571691      5.152470
  C      -1.952658      1.501987      5.483275
  N      -1.603866      2.393105      4.330425
  C      -0.850196      3.580318      4.816540
  C      -1.783342      4.444272      5.673138
  C      -0.832225      1.633248      3.295478
  C      -1.464271      1.917490      1.938547
  N      -2.894496      1.788894      2.066394
  H      -1.446451      5.496213      5.635234
  H      -1.762769      4.136844      6.735670
  H      -0.515320      4.136811      3.931012
  H       0.036372      3.251413      5.383133
  H      -1.047526      1.260548      1.156010
  H      -1.235699      2.956693      1.646247
  H      -0.908785      0.564192      3.538058
  H       0.231331      1.914589      3.340350
  H      -3.332449      0.011796      6.076677
  H      -2.812769     -0.187962      4.398226
  H      -2.260219      2.141246      6.318752
  H      -1.049303      0.943921      5.783585
  C     -12.940661      3.122408      8.345419
  C     -11.474877      3.488889      8.482285
  O     -11.086778      4.651617      8.582090
  N     -10.633190      2.400805      8.486736
  C      -9.228712      2.369070      8.565853
  C      -8.589767      1.147130      8.298549
  C      -7.206846      1.035559      8.355632
  C      -6.460709      2.155022      8.699450
  F      -5.108466      2.045903      8.711368
  C      -7.061964      3.391956      8.964897
  C      -6.221820      4.596154      9.271312
  O      -5.322271      4.559965     10.095454
  C      -6.461293      5.829745      8.392235
  C      -5.999416      5.414186      7.014004
  C      -6.943056      5.023613      6.042933
  C      -6.513184      4.427566      4.865117
  N      -5.213570      4.242131      4.613755
  C      -4.283186      4.655283      5.537810
  C      -4.640318      5.250678      6.756028
  C      -8.456558      3.491614      8.888106
  C       3.410387     -2.680824      6.664156
  C       2.166170     -2.754639      5.800882
  O       1.332613     -1.854596      5.751608
  N       2.068213     -3.927122      5.081415
  C       1.075390     -4.328443      4.171955
  C       1.350449     -5.447367      3.364652
  C       0.423219     -5.898616      2.433378
  C      -0.779424     -5.217415      2.295737
  F      -1.674374     -5.675625      1.380030
  C      -1.099484     -4.118574      3.095140
  C      -2.379709     -3.341676      3.005843
  O      -2.847259     -2.835882      4.017070
  C      -3.010308     -3.125649      1.629829
  C      -3.695841     -1.787901      1.568759
  C      -5.085819     -1.648378      1.498241
  C      -5.619630     -0.360178      1.593543
  N      -4.892552      0.743940      1.759797
  C      -3.537918      0.616154      1.831350
  C      -2.913414     -0.643623      1.697233
  C      -0.159100     -3.683960      4.043398
  C      -8.467421     -6.946783     12.806558
  C      -8.246643     -7.226958     11.332985
  O      -8.223349     -8.362902     10.865796
  N      -8.077841     -6.086956     10.577429
  C      -7.851006     -5.961336      9.197343
  C      -7.780339     -7.059676      8.319853
  C      -7.551047     -6.837327      6.966176
  C      -7.394266     -5.544515      6.482971
  F      -7.173896     -5.405725      5.148715
  C      -7.460792     -4.424514      7.324135
  C      -7.309302     -2.982099      6.918260
  O      -7.407464     -2.106986      7.772563
  C      -7.038007     -2.650391      5.462741
  C      -6.881619     -1.184903      5.178836
  C      -7.994548     -0.364115      4.950761
  C      -7.751543      0.956986      4.576414
  N      -6.541225      1.502306      4.464516
  C      -5.455298      0.747761      4.781153
  C      -5.610860     -0.629106      5.104150
  C      -7.691442     -4.672589      8.685067
  H     -13.125802      2.589662      7.401206
  H     -13.260524      2.467804      9.168946
  H     -13.535246      4.040297      8.362426
  H     -11.074431      1.494848      8.353490
  H      -9.181960      0.272051      8.023531
  H      -6.713345      0.093297      8.113096
  H      -5.878534      6.658492      8.811272
  H      -7.525758      6.097817      8.353318
  H      -8.008815      5.148839      6.227266
  H      -7.209091      4.069107      4.109715
  H      -3.883574      5.496146      7.500370
  H      -8.951540      4.440363      9.074831
  H       4.319159     -2.725062      6.046307
  H       3.398233     -1.738263      7.218762
  H       3.445666     -3.519519      7.374120
  H       2.853172     -4.566880      5.170818
  H       2.304958     -5.967609      3.464924
  H       0.624477     -6.769395      1.810452
  H      -2.225678     -3.201278      0.862419
  H      -3.708580     -3.957907      1.444458
  H      -5.738434     -2.515367      1.396414
  H      -6.699918     -0.208741      1.519904
  H      -1.829558     -0.739582      1.775219
  H      -0.401973     -2.820892      4.657968
  H      -8.593906     -7.898652     13.330113
  H      -7.610673     -6.407591     13.236069
  H      -9.363262     -6.327333     12.957776
  H      -8.110907     -5.206669     11.084905
  H      -7.903044     -8.066989      8.706952
  H      -7.491739     -7.672206      6.268265
  H      -7.856744     -3.085694      4.866157
  H      -6.134293     -3.202165      5.157412
  H      -9.013669     -0.747320      5.031281
  H      -8.593330      1.617441      4.337878
  H      -4.742414     -1.275612      5.225591
  H      -7.740446     -3.799929      9.339957
  N      -3.502864      4.421642      2.330572
  N      -3.491865      5.320363      1.474442
  H      -2.680289      5.950758      1.590528
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.061680267472
  N      -3.084793      4.307465      5.163704
  Mo     -3.675434      3.118375      3.595076
  N      -4.245802      1.392340      4.786839
  C      -3.106034      0.594883      5.210723
  C      -1.958969      1.522686      5.547993
  N      -1.611806      2.424309      4.401601
  C      -0.862946      3.607169      4.905998
  C      -1.801239      4.454656      5.772708
  C      -0.827995      1.668790      3.369255
  C      -1.446555      1.953153      2.007096
  N      -2.876606      1.835315      2.130069
  H      -1.458144      5.505275      5.763182
  H      -1.790324      4.123125      6.828159
  H      -0.525371      4.175243      4.029227
  H       0.022160      3.271836      5.471280
  H      -1.031014      1.290557      1.228861
  H      -1.209403      2.988754      1.710749
  H      -0.908641      0.599709      3.609345
  H       0.234509      1.949843      3.432142
  H      -3.331642      0.025367      6.130516
  H      -2.816843     -0.156355      4.448158
  H      -2.265542      2.154113      6.389294
  H      -1.051091      0.967661      5.839216
  C     -12.814257      2.852055      7.858224
  C     -11.382777      3.277649      8.123176
  O     -11.057567      4.453436      8.275730
  N     -10.497107      2.226756      8.175521
  C      -9.103139      2.251289      8.364054
  C      -8.396329      1.061668      8.128973
  C      -7.019720      1.005127      8.288979
  C      -6.346321      2.147617      8.702513
  F      -4.993907      2.091257      8.811093
  C      -7.016480      3.355130      8.938652
  C      -6.257147      4.594593      9.304622
  O      -5.391544      4.592834     10.165385
  C      -6.517918      5.824702      8.427948
  C      -6.039308      5.431929      7.050131
  C      -6.967182      5.052781      6.060104
  C      -6.518219      4.461409      4.887528
  N      -5.214631      4.272720      4.656763
  C      -4.299481      4.681152      5.596186
  C      -4.677000      5.268967      6.813224
  C      -8.404483      3.398115      8.757965
  C       3.385916     -2.789621      6.547222
  C       2.125480     -2.835310      5.706287
  O       1.300625     -1.926618      5.688891
  N       2.002581     -3.992812      4.967439
  C       0.989948     -4.365781      4.068498
  C       1.239593     -5.470319      3.233948
  C       0.291337     -5.895208      2.312035
  C      -0.906993     -5.200479      2.211207
  F      -1.824237     -5.632643      1.304842
  C      -1.201391     -4.114675      3.037584
  C      -2.476929     -3.327925      2.985954
  O      -2.930952     -2.847997      4.015402
  C      -3.120902     -3.070376      1.624018
  C      -3.769672     -1.713734      1.600877
  C      -5.156928     -1.535383      1.563264
  C      -5.656072     -0.237427      1.694427
  N      -4.895414      0.843817      1.857062
  C      -3.543009      0.679330      1.893753
  C      -2.953852     -0.593610      1.733087
  C      -0.240066     -3.707282      3.976511
  C      -8.412832     -6.876935     12.921462
  C      -8.208068     -7.166339     11.447616
  O      -8.194575     -8.304495     10.987305
  N      -8.041701     -6.030990     10.684431
  C      -7.827258     -5.913088      9.302041
  C      -7.765840     -7.015953      8.430238
  C      -7.548247     -6.801797      7.073561
  C      -7.393900     -5.512383      6.581760
  F      -7.185610     -5.381361      5.244649
  C      -7.451435     -4.387715      7.417093
  C      -7.301729     -2.949000      7.002211
  O      -7.393180     -2.067520      7.851463
  C      -7.039129     -2.621967      5.545102
  C      -6.884663     -1.155826      5.265832
  C      -7.998571     -0.335724      5.040630
  C      -7.756520      0.984590      4.666682
  N      -6.547276      1.528739      4.546824
  C      -5.457435      0.775742      4.858535
  C      -5.615469     -0.601015      5.185968
  C      -7.670460     -4.627391      8.781375
  H     -12.897905      2.333202      6.892516
  H     -13.171775      2.165980      8.639090
  H     -13.447730      3.743288      7.843316
  H     -10.886256      1.305948      7.991729
  H      -8.925702      0.168804      7.792819
  H      -6.480726      0.085082      8.064638
  H      -5.958167      6.662775      8.859506
  H      -7.587536      6.071091      8.386866
  H      -8.035494      5.176866      6.228146
  H      -7.201230      4.104599      4.119982
  H      -3.931907      5.503132      7.572449
  H      -8.950942      4.323223      8.914170
  H       4.282651     -2.831759      5.912553
  H       3.393518     -1.857546      7.118903
  H       3.426238     -3.641296      7.240743
  H       2.781804     -4.642565      5.030966
  H       2.191024     -5.999918      3.306209
  H       0.472515     -6.755255      1.669025
  H      -2.351434     -3.152997      0.842617
  H      -3.843427     -3.879938      1.432345
  H      -5.834695     -2.382193      1.460226
  H      -6.733827     -0.058820      1.655312
  H      -1.871735     -0.716565      1.792810
  H      -0.461730     -2.854365      4.612473
  H      -8.538479     -7.825219     13.451145
  H      -7.550034     -6.339245     13.339681
  H      -9.303619     -6.252279     13.078467
  H      -8.067172     -5.147925     11.187376
  H      -7.886794     -8.020385      8.824557
  H      -7.496474     -7.640511      6.380196
  H      -7.858989     -3.058998      4.951531
  H      -6.139777     -3.176294      5.231758
  H      -9.017008     -0.718000      5.125658
  H      -8.599814      1.644587      4.432087
  H      -4.748857     -1.249547      5.304495
  H      -7.712654     -3.751306      9.431542
  N      -3.445386      4.459641      2.408161
  N      -3.426491      5.347200      1.539263
  H      -2.649031      6.010997      1.698340
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.063865571385
  N      -3.093894      4.333766      5.174544
  Mo     -3.651099      3.135700      3.596033
  N      -4.238798      1.408139      4.801317
  C      -3.098902      0.619023      5.237962
  C      -1.958835      1.551747      5.581553
  N      -1.606321      2.451621      4.434169
  C      -0.869520      3.639310      4.947627
  C      -1.822188      4.477785      5.806735
  C      -0.799155      1.691842      3.420696
  C      -1.392803      1.961159      2.046057
  N      -2.824399      1.851297      2.149938
  H      -1.478702      5.528447      5.814309
  H      -1.827055      4.135640      6.858946
  H      -0.526790      4.210941      4.075115
  H       0.011832      3.308681      5.521771
  H      -0.968720      1.285852      1.283499
  H      -1.147132      2.991469      1.738238
  H      -0.882165      0.624136      3.666784
  H       0.260875      1.976625      3.505281
  H      -3.327959      0.053844      6.159751
  H      -2.798353     -0.133621      4.480640
  H      -2.275059      2.183496      6.418814
  H      -1.049407      1.003674      5.880424
  C     -12.773886      2.705846      7.784840
  C     -11.357730      3.175714      8.059542
  O     -11.062100      4.364690      8.169279
  N     -10.450972      2.147783      8.172691
  C      -9.061031      2.208803      8.382168
  C      -8.328840      1.023420      8.214789
  C      -6.953582      1.003651      8.391631
  C      -6.306271      2.175123      8.758372
  F      -4.953419      2.148465      8.879906
  C      -7.002496      3.376359      8.936713
  C      -6.280217      4.643220      9.273499
  O      -5.431148      4.695290     10.150484
  C      -6.579354      5.845887      8.372984
  C      -6.089181      5.453898      6.998982
  C      -6.997349      5.068174      5.992548
  C      -6.523039      4.473277      4.830383
  N      -5.213456      4.287156      4.622746
  C      -4.317754      4.705372      5.576817
  C      -4.722737      5.297551      6.784056
  C      -8.388687      3.384765      8.732237
  C       3.358347     -2.864672      6.510981
  C       2.094206     -2.894589      5.674267
  O       1.272529     -1.982125      5.671538
  N       1.962963     -4.042917      4.921953
  C       0.945122     -4.399631      4.021873
  C       1.186661     -5.493898      3.171041
  C       0.232161     -5.903474      2.248232
  C      -0.964217     -5.202883      2.162928
  F      -1.888171     -5.619611      1.255921
  C      -1.250191     -4.126578      3.004961
  C      -2.524094     -3.336822      2.968057
  O      -2.980883     -2.879450      4.006339
  C      -3.164095     -3.049428      1.609374
  C      -3.782869     -1.678052      1.603463
  C      -5.166958     -1.469775      1.576038
  C      -5.640353     -0.163948      1.725487
  N      -4.855037      0.899882      1.887882
  C      -3.505466      0.706958      1.911214
  C      -2.942637     -0.576671      1.741671
  C      -0.282923     -3.734856      3.944587
  C      -8.433634     -6.847252     12.946592
  C      -8.215176     -7.143189     11.475592
  O      -8.193369     -8.283745     11.020580
  N      -8.046738     -6.009991     10.708427
  C      -7.820791     -5.897086      9.327282
  C      -7.743895     -7.003895      8.461274
  C      -7.515769     -6.795278      7.105181
  C      -7.366094     -5.507130      6.608114
  F      -7.147231     -5.381062      5.272105
  C      -7.438800     -4.378593      7.437413
  C      -7.295919     -2.941954      7.016032
  O      -7.401751     -2.058043      7.859848
  C      -7.019713     -2.619383      5.559663
  C      -6.872211     -1.152550      5.268238
  C      -7.988641     -0.342574      5.017056
  C      -7.748700      0.978839      4.640882
  N      -6.541615      1.532476      4.536355
  C      -5.448851      0.789930      4.867578
  C      -5.606525     -0.587767      5.202896
  C      -7.668179     -4.612727      8.801309
  H     -12.825494      2.144941      6.840525
  H     -13.132146      2.044534      8.586772
  H     -13.427048      3.580676      7.719749
  H     -10.817512      1.211769      8.022264
  H      -8.831330      0.103742      7.913971
  H      -6.402210      0.082702      8.213990
  H      -6.041039      6.704929      8.791699
  H      -7.655222      6.065184      8.336054
  H      -8.069502      5.186368      6.140944
  H      -7.190898      4.106951      4.053668
  H      -3.991402      5.535501      7.555856
  H      -8.954652      4.304854      8.841822
  H       4.252604     -2.903115      5.872271
  H       3.372537     -1.939639      7.094179
  H       3.397729     -3.725101      7.194054
  H       2.738900     -4.697624      4.974571
  H       2.137058     -6.027369      3.231869
  H       0.406819     -6.755989      1.593091
  H      -2.398725     -3.140000      0.824787
  H      -3.905405     -3.839736      1.408980
  H      -5.862959     -2.301284      1.467612
  H      -6.714556      0.036215      1.701692
  H      -1.862594     -0.719816      1.800038
  H      -0.497044     -2.888791      4.592675
  H      -8.560424     -7.793483     13.479986
  H      -7.576350     -6.304139     13.369642
  H      -9.328039     -6.224844     13.093045
  H      -8.081188     -5.124680     11.207062
  H      -7.861692     -8.007271      8.859957
  H      -7.452162     -7.637351      6.416509
  H      -7.829420     -3.066843      4.959608
  H      -6.113082     -3.169340      5.258865
  H      -9.006034     -0.731699      5.089309
  H      -8.593304      1.631750      4.389843
  H      -4.738559     -1.231504      5.337733
  H      -7.722448     -3.733517      9.446708
  N      -3.376303      4.471283      2.413273
  N      -3.346779      5.337471      1.525952
  H      -2.616745      6.047231      1.722992
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.065674724572
  N      -3.106926      4.356215      5.207620
  Mo     -3.636686      3.148609      3.623189
  N      -4.234467      1.428026      4.844650
  C      -3.095750      0.642247      5.289352
  C      -1.960988      1.577696      5.637592
  N      -1.605543      2.475156      4.488071
  C      -0.878933      3.669017      5.005632
  C      -1.844359      4.500023      5.857731
  C      -0.778783      1.710679      3.491093
  C      -1.352131      1.962610      2.105193
  N      -2.785228      1.862373      2.194974
  H      -1.502919      5.551398      5.877670
  H      -1.861995      4.150463      6.907569
  H      -0.536364      4.244155      4.135020
  H       0.001355      3.346097      5.586047
  H      -0.922293      1.271761      1.359778
  H      -1.098332      2.986979      1.783048
  H      -0.861744      0.643966      3.742879
  H       0.278922      2.000148      3.589418
  H      -3.327107      0.079677      6.212542
  H      -2.789008     -0.111249      4.534635
  H      -2.285648      2.209343      6.471874
  H      -1.052573      1.032276      5.944233
  C     -12.704049      2.602423      7.554578
  C     -11.308385      3.102503      7.881268
  O     -11.037591      4.298853      7.987569
  N     -10.389024      2.092665      8.045925
  C      -9.009674      2.182295      8.309102
  C      -8.250196      1.007664      8.193615
  C      -6.880821      1.019463      8.419184
  C      -6.267408      2.210343      8.783293
  F      -4.918772      2.212125      8.948156
  C      -6.992692      3.400648      8.915734
  C      -6.319345      4.691892      9.261411
  O      -5.491051      4.779163     10.156775
  C      -6.641653      5.876311      8.343655
  C      -6.138354      5.481416      6.975318
  C      -7.028503      5.094042      5.953065
  C      -6.531999      4.493771      4.802051
  N      -5.218318      4.305007      4.617943
  C      -4.338944      4.727522      5.586694
  C      -4.767582      5.324122      6.783338
  C      -8.371858      3.376422      8.661230
  C       3.332340     -2.942966      6.443545
  C       2.057033     -2.957792      5.622406
  O       1.239346     -2.040617      5.639715
  N       1.910779     -4.097495      4.858265
  C       0.880065     -4.439019      3.965609
  C       1.106436     -5.523145      3.096950
  C       0.137875     -5.917360      2.181134
  C      -1.057023     -5.210952      2.120118
  F      -1.994754     -5.612606      1.220279
  C      -1.327575     -4.143784      2.979375
  C      -2.599393     -3.349336      2.966710
  O      -3.048373     -2.911771      4.017064
  C      -3.245006     -3.029578      1.616084
  C      -3.827274     -1.641276      1.630890
  C      -5.206841     -1.398179      1.624370
  C      -5.647745     -0.082351      1.793099
  N      -4.831957      0.960404      1.949541
  C      -3.486543      0.732778      1.953111
  C      -2.956998     -0.562879      1.767918
  C      -0.347155     -3.768573      3.912499
  C      -8.389175     -6.865522     12.982604
  C      -8.170834     -7.156761     11.509924
  O      -8.148531     -8.296410     11.049958
  N      -8.002981     -6.020022     10.746380
  C      -7.778129     -5.902000      9.364970
  C      -7.698191     -7.006497      8.495066
  C      -7.472261     -6.793329      7.138821
  C      -7.327726     -5.502644      6.645182
  F      -7.111428     -5.371858      5.309268
  C      -7.403143     -4.376347      7.478179
  C      -7.266921     -2.937980      7.059410
  O      -7.376309     -2.056008      7.905474
  C      -6.995399     -2.610646      5.601899
  C      -6.858656     -1.142157      5.308935
  C      -7.979780     -0.340571      5.048024
  C      -7.745417      0.984816      4.676492
  N      -6.541404      1.548275      4.580131
  C      -5.444792      0.810919      4.912622
  C      -5.597664     -0.567236      5.251064
  C      -7.630165     -4.615382      8.842144
  H     -12.705621      2.028488      6.616003
  H     -13.083249      1.944560      8.350514
  H     -13.370556      3.463907      7.450577
  H     -10.732186      1.147910      7.894400
  H      -8.719345      0.070022      7.893974
  H      -6.311135      0.101662      8.278951
  H      -6.120409      6.752629      8.749964
  H      -7.721947      6.074725      8.308316
  H      -8.103871      5.212234      6.081094
  H      -7.187111      4.124137      4.015403
  H      -4.048617      5.564352      7.567003
  H      -8.959363      4.287197      8.735127
  H       4.218403     -2.978565      5.792314
  H       3.358928     -2.024212      7.036966
  H       3.375945     -3.811421      7.117140
  H       2.683975     -4.756738      4.893395
  H       2.056245     -6.060973      3.138733
  H       0.300636     -6.762662      1.512624
  H      -2.490941     -3.131213      0.821773
  H      -4.011888     -3.795564      1.415929
  H      -5.924520     -2.212077      1.517669
  H      -6.717171      0.144137      1.795683
  H      -1.879390     -0.731203      1.816432
  H      -0.549428     -2.930116      4.574899
  H      -8.515954     -7.813630     13.513588
  H      -7.531161     -6.323543     13.407137
  H      -9.284223     -6.243440     13.130984
  H      -8.038597     -5.136379     11.248218
  H      -7.812540     -8.011979      8.890963
  H      -7.406672     -7.633702      6.447273
  H      -7.803139     -3.061971      5.001504
  H      -6.083876     -3.152706      5.300077
  H      -8.995106     -0.738188      5.111210
  H      -8.592886      1.633495      4.421806
  H      -4.726122     -1.206427      5.390315
  H      -7.687214     -3.737753      9.490450
  N      -3.328462      4.479509      2.436902
  N      -3.289023      5.319775      1.530234
  H      -2.610950      6.077731      1.748226
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.067289993666
  N      -3.115586      4.381674      5.233810
  Mo     -3.613143      3.155427      3.650682
  N      -4.220815      1.452386      4.896575
  C      -3.086260      0.671376      5.359520
  C      -1.957590      1.612335      5.709663
  N      -1.595871      2.498262      4.552329
  C      -0.882274      3.703736      5.065418
  C      -1.863140      4.532656      5.902124
  C      -0.748099      1.721498      3.580044
  C      -1.296202      1.947270      2.180016
  N      -2.730497      1.860461      2.251877
  H      -1.526341      5.585606      5.925605
  H      -1.894529      4.184755      6.952418
  H      -0.540531      4.275909      4.192308
  H      -0.003439      3.394915      5.655690
  H      -0.860150      1.234859      1.458808
  H      -1.030758      2.962538      1.837982
  H      -0.832322      0.657587      3.844393
  H       0.306961      2.015964      3.691716
  H      -3.324938      0.118462      6.286961
  H      -2.771472     -0.088890      4.614416
  H      -2.293323      2.250251      6.534877
  H      -1.052040      1.071085      6.031651
  C     -12.663790      2.545558      7.317971
  C     -11.289168      3.071036      7.693208
  O     -11.036578      4.273709      7.782029
  N     -10.365555      2.077314      7.921471
  C      -8.999123      2.191329      8.238981
  C      -8.222050      1.023178      8.188313
  C      -6.860654      1.061277      8.462816
  C      -6.275224      2.269921      8.811730
  F      -4.933017      2.295252      9.019480
  C      -7.019569      3.453069      8.885919
  C      -6.382202      4.762996      9.228465
  O      -5.581391      4.881368     10.145593
  C      -6.710231      5.928953      8.287468
  C      -6.186212      5.523036      6.930157
  C      -7.053972      5.130770      5.890862
  C      -6.532517      4.518436      4.756528
  N      -5.216045      4.324661      4.602454
  C      -4.356145      4.754067      5.587418
  C      -4.811155      5.361334      6.768161
  C      -8.389260      3.402446      8.582129
  C       3.308866     -3.040052      6.365550
  C       2.019902     -3.037227      5.565255
  O       1.209833     -2.113143      5.604087
  N       1.850865     -4.169247      4.793498
  C       0.802258     -4.493721      3.914415
  C       1.005133     -5.570258      3.030136
  C       0.017456     -5.947105      2.126742
  C      -1.172711     -5.230536      2.093500
  F      -2.129656     -5.614885      1.206344
  C      -1.419684     -4.170159      2.968364
  C      -2.685817     -3.365706      2.983555
  O      -3.122112     -2.946738      4.046747
  C      -3.341753     -3.014889      1.644265
  C      -3.877777     -1.607551      1.677805
  C      -5.249580     -1.320698      1.694562
  C      -5.648169      0.007388      1.878598
  N      -4.795425      1.022771      2.025172
  C      -3.457291      0.750498      2.007206
  C      -2.970308     -0.559167      1.807957
  C      -0.421032     -3.813159      3.889323
  C      -8.277221     -6.941483     12.997007
  C      -8.072678     -7.215258     11.518638
  O      -8.054199     -8.349879     11.044126
  N      -7.912175     -6.069168     10.766923
  C      -7.701421     -5.934423      9.384357
  C      -7.626576     -7.028816      8.500349
  C      -7.415121     -6.798953      7.144170
  C      -7.279993     -5.501578      6.664225
  F      -7.077538     -5.354679      5.328003
  C      -7.350625     -4.385054      7.511432
  C      -7.224572     -2.940556      7.107865
  O      -7.324263     -2.070391      7.966938
  C      -6.968263     -2.596663      5.650608
  C      -6.840318     -1.126031      5.359760
  C      -7.964822     -0.330267      5.093149
  C      -7.734852      0.998614      4.726662
  N      -6.533348      1.570068      4.635562
  C      -5.434122      0.836099      4.966337
  C      -5.582603     -0.542147      5.308162
  C      -7.562785     -4.641256      8.874919
  H     -12.617312      1.950521      6.393207
  H     -13.069362      1.901231      8.112543
  H     -13.335955      3.395710      7.165032
  H     -10.689756      1.124501      7.777891
  H      -8.664443      0.068591      7.900970
  H      -6.275131      0.146273      8.371303
  H      -6.203845      6.819424      8.682869
  H      -7.792602      6.114443      8.241961
  H      -8.132303      5.251191      5.993238
  H      -7.172401      4.143893      3.959212
  H      -4.107750      5.607530      7.564747
  H      -8.991148      4.306533      8.611579
  H       4.183787     -3.077103      5.698750
  H       3.353166     -2.126554      6.966521
  H       3.356046     -3.914896      7.031325
  H       2.618807     -4.835459      4.809234
  H       1.951686     -6.116042      3.049884
  H       0.161991     -6.786974      1.446532
  H      -2.604214     -3.133817      0.837046
  H      -4.139302     -3.751508      1.452671
  H      -5.993718     -2.111717      1.593585
  H      -6.709432      0.267390      1.907557
  H      -1.897242     -0.759834      1.843900
  H      -0.605155     -2.979893      4.564121
  H      -8.399195     -7.895850     13.518473
  H      -7.414558     -6.404496     13.419554
  H      -9.171334     -6.321163     13.160785
  H      -7.944065     -5.191589     11.279714
  H      -7.733706     -8.039666      8.885316
  H      -7.353593     -7.631259      6.441900
  H      -7.779986     -3.046257      5.054100
  H      -6.054750     -3.130182      5.338736
  H      -8.978468     -0.734857      5.147230
  H      -8.584579      1.644801      4.471607
  H      -4.708186     -1.176909      5.451166
  H      -7.616466     -3.771150      9.534339
  N      -3.275274      4.472194      2.453963
  N      -3.223911      5.279515      1.521802
  H      -2.599556      6.083471      1.742043
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.068987661111
  N      -3.132782      4.406818      5.280866
  Mo     -3.583470      3.163423      3.695227
  N      -4.200347      1.480294      4.963473
  C      -3.072762      0.705003      5.451279
  C      -1.954618      1.653845      5.808667
  N      -1.582514      2.528495      4.645797
  C      -0.889932      3.748086      5.158174
  C      -1.894652      4.570550      5.973453
  C      -0.706743      1.742096      3.703171
  C      -1.219590      1.942838      2.285940
  N      -2.653906      1.868600      2.331925
  H      -1.567784      5.626620      6.001466
  H      -1.943465      4.224833      7.023991
  H      -0.546446      4.318313      4.284390
  H      -0.015091      3.457244      5.763279
  H      -0.772749      1.210663      1.591720
  H      -0.940653      2.949191      1.927901
  H      -0.792958      0.680583      3.978267
  H       0.344047      2.043416      3.834888
  H      -3.323403      0.160940      6.380986
  H      -2.744787     -0.061169      4.717748
  H      -2.307548      2.297611      6.621982
  H      -1.052790      1.119323      6.151345
  C     -12.567457      2.374465      7.011100
  C     -11.230691      2.944818      7.452655
  O     -11.013791      4.156063      7.524952
  N     -10.296822      1.982149      7.759394
  C      -8.953279      2.140584      8.148759
  C      -8.146910      0.991863      8.172998
  C      -6.800611      1.074881      8.509210
  C      -6.262182      2.309596      8.848052
  F      -4.931824      2.377479      9.112269
  C      -7.040487      3.474600      8.856849
  C      -6.466952      4.814984      9.202268
  O      -5.701813      4.976017     10.143072
  C      -6.810057      5.955899      8.232762
  C      -6.254977      5.542632      6.890778
  C      -7.092966      5.140836      5.832307
  C      -6.537613      4.523771      4.716392
  N      -5.217895      4.335100      4.598333
  C      -4.384649      4.774012      5.603423
  C      -4.874125      5.386307      6.766033
  C      -8.392777      3.375901      8.488678
  C       3.286660     -3.166812      6.231629
  C       1.979474     -3.134991      5.461932
  O       1.185409     -2.198566      5.529906
  N       1.773687     -4.255511      4.682020
  C       0.699704     -4.553425      3.823635
  C       0.866173     -5.621484      2.921491
  C      -0.147685     -5.972727      2.036597
  C      -1.327690     -5.238940      2.039918
  F      -2.311517     -5.597782      1.171703
  C      -1.538812     -4.186487      2.933386
  C      -2.794184     -3.365783      2.985540
  O      -3.209873     -2.965994      4.064162
  C      -3.461481     -2.972432      1.662867
  C      -3.935906     -1.543434      1.724377
  C      -5.294814     -1.199163      1.764682
  C      -5.637489      0.141594      1.971228
  N      -4.738138      1.117695      2.116474
  C      -3.411860      0.786466      2.076944
  C      -2.981195     -0.537944      1.854804
  C      -0.514397     -3.855035      3.835451
  C      -8.204849     -6.924064     13.045198
  C      -8.000743     -7.198859     11.566878
  O      -7.979300     -8.334199     11.093029
  N      -7.843917     -6.053269     10.813692
  C      -7.635706     -5.919283      9.430383
  C      -7.555441     -7.014432      8.547269
  C      -7.346704     -6.784543      7.190551
  C      -7.219517     -5.486590      6.709062
  F      -7.018552     -5.340470      5.372757
  C      -7.295620     -4.369438      7.555403
  C      -7.177960     -2.923205      7.151091
  O      -7.280932     -2.052167      8.010460
  C      -6.927334     -2.578167      5.693399
  C      -6.810088     -1.107564      5.406080
  C      -7.937050     -0.319562      5.126336
  C      -7.712132      1.012826      4.769781
  N      -6.513902      1.593032      4.693772
  C      -5.414225      0.862554      5.028230
  C      -5.557048     -0.514362      5.370888
  C      -7.504936     -4.626015      8.919253
  H     -12.451096      1.759484      6.105447
  H     -13.002726      1.738703      7.797083
  H     -13.250938      3.202507      6.797807
  H     -10.586415      1.017415      7.620801
  H      -8.547782      0.016312      7.894552
  H      -6.188375      0.172158      8.471704
  H      -6.333359      6.868355      8.615278
  H      -7.896247      6.113456      8.172723
  H      -8.174682      5.255245      5.904600
  H      -7.155903      4.141429      3.905443
  H      -4.192343      5.641451      7.578847
  H      -9.019972      4.262633      8.464976
  H       4.144890     -3.210027      5.543459
  H       3.359600     -2.260617      6.841055
  H       3.335368     -4.049535      6.887175
  H       2.531062     -4.933878      4.671661
  H       1.805044     -6.181070      2.912290
  H      -0.031021     -6.806258      1.342999
  H      -2.745490     -3.110047      0.839739
  H      -4.295583     -3.669941      1.480660
  H      -6.072101     -1.957638      1.663103
  H      -6.686136      0.445201      2.024274
  H      -1.916497     -0.781968      1.877258
  H      -0.670335     -3.026484      4.523690
  H      -8.324168     -7.878078     13.568237
  H      -7.342667     -6.384589     13.466107
  H      -9.100700     -6.305781     13.208592
  H      -7.878547     -5.175283     11.325654
  H      -7.656252     -8.025756      8.933018
  H      -7.280718     -7.617332      6.488951
  H      -7.736534     -3.031213      5.096133
  H      -6.008396     -3.103021      5.382129
  H      -8.947978     -0.732190      5.163830
  H      -8.563330      1.656181      4.511612
  H      -4.680103     -1.143199      5.523565
  H      -7.562915     -3.755410      9.578063
  N      -3.214558      4.467624      2.491508
  N      -3.147086      5.239677      1.532349
  H      -2.576225      6.084909      1.743865
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.070810150582
  N      -3.149310      4.429440      5.329522
  Mo     -3.543906      3.163027      3.746579
  N      -4.170754      1.510420      5.043406
  C      -3.055329      0.742330      5.567948
  C      -1.949191      1.701080      5.931524
  N      -1.560884      2.556893      4.760643
  C      -0.894810      3.794705      5.267563
  C      -1.928997      4.613487      6.049972
  C      -0.653310      1.757319      3.856922
  C      -1.121992      1.927994      2.419680
  N      -2.554372      1.866781      2.433633
  H      -1.615492      5.673712      6.075523
  H      -1.998882      4.277763      7.102700
  H      -0.546261      4.357812      4.391230
  H      -0.027443      3.527881      5.893974
  H      -0.661296      1.174569      1.758270
  H      -0.827167      2.924121      2.045566
  H      -0.743242      0.699288      4.146720
  H       0.391954      2.066665      4.011370
  H      -3.325208      0.213515      6.501131
  H      -2.710937     -0.034882      4.853883
  H      -2.323477      2.355621      6.726146
  H      -1.053898      1.175428      6.303448
  C     -12.465003      2.195497      6.677665
  C     -11.175565      2.813790      7.189243
  O     -10.994276      4.032169      7.236709
  N     -10.240065      1.886828      7.587440
  C      -8.927827      2.093288      8.054386
  C      -8.098346      0.966711      8.163999
  C      -6.773292      1.096324      8.565423
  C      -6.283535      2.357076      8.887834
  F      -4.970171      2.470362      9.211720
  C      -7.091303      3.501731      8.821586
  C      -6.579448      4.870296      9.161758
  O      -5.857472      5.072199     10.127718
  C      -6.922202      5.984440      8.157836
  C      -6.326795      5.560397      6.837338
  C      -7.129496      5.143734      5.759804
  C      -6.535734      4.519643      4.667430
  N      -5.214484      4.338885      4.591336
  C      -4.412663      4.790861      5.617488
  C      -4.940448      5.411421      6.756681
  C      -8.418997      3.352871      8.385057
  C       3.269685     -3.305802      6.050196
  C       1.939832     -3.240633      5.322897
  O       1.169109     -2.288102      5.422729
  N       1.684820     -4.349928      4.541778
  C       0.578308     -4.618081      3.715109
  C       0.695523     -5.680668      2.799108
  C      -0.351547     -6.003620      1.942502
  C      -1.515955     -5.247351      1.988602
  F      -2.534276     -5.577592      1.149425
  C      -1.678785     -4.200355      2.897868
  C      -2.917672     -3.357975      2.994153
  O      -3.302503     -2.973841      4.089271
  C      -3.599813     -2.917897      1.693776
  C      -3.998795     -1.467042      1.787193
  C      -5.337892     -1.052301      1.853828
  C      -5.610356      0.300579      2.085040
  N      -4.655721      1.224657      2.231060
  C      -3.347909      0.820167      2.167851
  C      -2.988228     -0.518394      1.918233
  C      -0.621210     -3.896169      3.770600
  C      -8.118020     -6.906042     13.093778
  C      -7.910920     -7.181942     11.616313
  O      -7.880959     -8.317950     11.144354
  N      -7.761508     -6.037314     10.861077
  C      -7.554212     -5.904468      9.477427
  C      -7.462740     -7.000293      8.596222
  C      -7.255100     -6.770072      7.239477
  C      -7.139761     -5.471617      6.755947
  F      -6.938101     -5.326393      5.419927
  C      -7.227194     -4.354016      7.600592
  C      -7.121719     -2.905348      7.196097
  O      -7.232415     -2.033935      8.055670
  C      -6.873529     -2.559442      5.739232
  C      -6.768848     -1.089380      5.456494
  C      -7.897384     -0.310897      5.157780
  C      -7.678670      1.024221      4.811795
  N      -6.484492      1.614139      4.755724
  C      -5.385614      0.889131      5.099502
  C      -5.521486     -0.485179      5.444143
  C      -7.435416     -4.611164      8.964213
  H     -12.271815      1.557655      5.801435
  H     -12.936240      1.572319      7.452848
  H     -13.152890      2.998014      6.393166
  H     -10.493331      0.910454      7.459279
  H      -8.458522     -0.028400      7.899112
  H      -6.133974      0.211142      8.590091
  H      -6.476563      6.916580      8.529874
  H      -8.010013      6.117146      8.071403
  H      -8.213927      5.249814      5.797512
  H      -7.128767      4.126526      3.842580
  H      -4.284951      5.679709      7.586731
  H      -9.067223      4.219844      8.298675
  H       4.104166     -3.361589      5.334280
  H       3.380991     -2.405801      6.662926
  H       3.320366     -4.193969      6.698128
  H       2.426905     -5.043920      4.501698
  H       1.622156     -6.258534      2.755646
  H      -0.272217     -6.832824      1.238552
  H      -2.911206     -3.075691      0.851757
  H      -4.473727     -3.568438      1.526420
  H      -6.154118     -1.768113      1.751196
  H      -6.640129      0.657549      2.161556
  H      -1.937095     -0.816176      1.923449
  H      -0.739161     -3.068659      4.468490
  H      -8.231331     -7.859661     13.618801
  H      -7.259419     -6.360246     13.513806
  H      -9.018327     -6.293714     13.254857
  H      -7.803250     -5.158700     11.371354
  H      -7.553914     -8.012102      8.982796
  H      -7.180089     -7.603159      6.539219
  H      -7.676766     -3.018101      5.138607
  H      -5.946540     -3.072967      5.432706
  H      -8.904605     -0.732579      5.173644
  H      -8.530977      1.663588      4.547189
  H      -4.642315     -1.105763      5.611714
  H      -7.502014     -3.740154      9.621719
  N      -3.145028      4.449003      2.529125
  N      -3.056473      5.178144      1.538346
  H      -2.538790      6.061060      1.725236
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.072665599105
  N      -3.157027      4.443314      5.349368
  Mo     -3.489848      3.143956      3.780972
  N      -4.118584      1.538432      5.119516
  C      -3.020564      0.780685      5.692733
  C      -1.927823      1.754492      6.055087
  N      -1.519446      2.581070      4.873404
  C      -0.888184      3.843354      5.363941
  C      -1.957825      4.661792      6.098116
  C      -0.577746      1.767287      4.018539
  C      -0.996044      1.900133      2.559631
  N      -2.422677      1.845349      2.537625
  H      -1.663578      5.727717      6.107467
  H      -2.050297      4.349498      7.156252
  H      -0.531592      4.390437      4.481172
  H      -0.031857      3.610987      6.018332
  H      -0.516011      1.126909      1.936449
  H      -0.687047      2.885934      2.170086
  H      -0.669629      0.714983      4.329396
  H       0.459814      2.089687      4.195227
  H      -3.316219      0.277100      6.631643
  H      -2.658051     -0.015441      5.009572
  H      -2.326950      2.426534      6.821646
  H      -1.040614      1.243795      6.464913
  C     -12.432271      2.025687      6.482071
  C     -11.179343      2.691572      7.020173
  O     -11.028015      3.913749      7.025734
  N     -10.242244      1.804341      7.495912
  C      -8.954737      2.060454      8.005422
  C      -8.111023      0.956711      8.196381
  C      -6.804461      1.129706      8.637370
  C      -6.352622      2.415459      8.921315
  F      -5.054980      2.573610      9.284212
  C      -7.180183      3.540224      8.778241
  C      -6.708796      4.931415      9.090354
  O      -6.028881      5.170891     10.075941
  C      -7.028905      6.014317      8.043835
  C      -6.384950      5.569471      6.753662
  C      -7.151656      5.126852      5.664390
  C      -6.519965      4.490333      4.600185
  N      -5.199938      4.324391      4.564686
  C      -4.429675      4.797665      5.606001
  C      -4.994390      5.432035      6.717688
  C      -8.485415      3.343848      8.298692
  C       3.259294     -3.433247      5.853868
  C       1.908639     -3.335117      5.171518
  O       1.166117     -2.365083      5.297377
  N       1.600852     -4.435558      4.398910
  C       0.462413     -4.675308      3.609136
  C       0.526511     -5.737175      2.688312
  C      -0.553331     -6.034132      1.864364
  C      -1.698071     -5.253113      1.949314
  F      -2.751441     -5.555716      1.143950
  C      -1.808411     -4.207338      2.866545
  C      -3.026206     -3.340490      3.004848
  O      -3.374617     -2.965404      4.113797
  C      -3.723791     -2.859639      1.729036
  C      -4.041013     -1.390067      1.851438
  C      -5.352692     -0.896298      1.941929
  C      -5.545818      0.464366      2.198802
  N      -4.532787      1.325434      2.350885
  C      -3.249899      0.838559      2.263003
  C      -2.971465     -0.510428      1.983874
  C      -0.717776     -3.927276      3.704978
  C      -8.066707     -6.896358     13.114450
  C      -7.846927     -7.170431     11.639407
  O      -7.807618     -8.305403     11.168303
  N      -7.697644     -6.026593     10.885567
  C      -7.481549     -5.893291      9.503819
  C      -7.376105     -6.987813      8.623911
  C      -7.160184     -6.754982      7.269521
  C      -7.050129     -5.456224      6.786886
  F      -6.839352     -5.310112      5.452613
  C      -7.151344     -4.340193      7.630874
  C      -7.052442     -2.888449      7.230307
  O      -7.174779     -2.018059      8.090624
  C      -6.799344     -2.542481      5.776723
  C      -6.705573     -1.073602      5.501723
  C      -7.832652     -0.304807      5.177011
  C      -7.620411      1.030821      4.842736
  N      -6.430168      1.628528      4.811521
  C      -5.334418      0.910275      5.170296
  C      -5.463873     -0.459377      5.519671
  C      -7.367949     -4.599733      8.991871
  H     -12.189575      1.359704      5.640563
  H     -12.921403      1.423271      7.261637
  H     -13.123985      2.800594      6.138549
  H     -10.466015      0.817474      7.396969
  H      -8.445650     -0.054731      7.963247
  H      -6.138880      0.268997      8.727401
  H      -6.612691      6.962549      8.406910
  H      -8.114792      6.127154      7.915431
  H      -8.237374      5.220660      5.668700
  H      -7.087843      4.079433      3.766357
  H      -4.367341      5.722585      7.561219
  H      -9.147745      4.190461      8.150460
  H       4.067344     -3.507640      5.110812
  H       3.411552     -2.536914      6.462290
  H       3.310353     -4.322381      6.499240
  H       2.324464     -5.146719      4.333508
  H       1.437032     -6.335508      2.613330
  H      -0.513819     -6.862267      1.156855
  H      -3.062727     -3.036526      0.869893
  H      -4.633726     -3.462067      1.579379
  H      -6.209636     -1.560755      1.837406
  H      -6.550253      0.878655      2.296569
  H      -1.940272     -0.868056      1.969400
  H      -0.795133     -3.096780      4.405665
  H      -8.179365     -7.850190     13.638175
  H      -7.214133     -6.347137     13.540588
  H      -8.970802     -6.288942     13.268205
  H      -7.748025     -5.148179     11.395043
  H      -7.462850     -8.000116      9.008410
  H      -7.074049     -7.586641      6.569906
  H      -7.592041     -3.007786      5.168378
  H      -5.863123     -3.044858      5.480894
  H      -8.835038     -0.735021      5.162763
  H      -8.471684      1.665094      4.564644
  H      -4.584747     -1.070791      5.706273
  H      -7.445298     -3.729801      9.648658
  N      -3.074001      4.399756      2.533595
  N      -2.962351      5.077388      1.504794
  H      -2.495394      5.991072      1.649531
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.074619310690
  N      -3.172012      4.462571      5.370163
  Mo     -3.456899      3.130395      3.817572
  N      -4.085788      1.555956      5.196853
  C      -2.991192      0.815483      5.797190
  C      -1.912502      1.806424      6.154655
  N      -1.498528      2.611539      4.961005
  C      -0.894945      3.895325      5.431986
  C      -1.988399      4.710174      6.135230
  C      -0.530260      1.785852      4.147190
  C      -0.913059      1.879867      2.675586
  N      -2.337126      1.831437      2.626263
  H      -1.709288      5.780333      6.133096
  H      -2.093136      4.413359      7.196703
  H      -0.538379      4.429842      4.541598
  H      -0.042678      3.692786      6.101464
  H      -0.422120      1.087931      2.085228
  H      -0.590911      2.853868      2.267177
  H      -0.622261      0.739615      4.478185
  H       0.500275      2.120840      4.340943
  H      -3.295827      0.327072      6.741197
  H      -2.613165      0.010177      5.133366
  H      -2.328915      2.488421      6.902711
  H      -1.025373      1.313701      6.586054
  C     -12.320423      1.895464      6.234822
  C     -11.109118      2.597663      6.819840
  O     -10.980878      3.822419      6.804278
  N     -10.180751      1.739991      7.361281
  C      -8.923893      2.032817      7.924814
  C      -8.071498      0.950358      8.184158
  C      -6.789374      1.159187      8.677262
  C      -6.372166      2.460299      8.945377
  F      -5.094426      2.651789      9.359836
  C      -7.212674      3.564965      8.737146
  C      -6.787994      4.972939      9.038601
  O      -6.149461      5.249662     10.042274
  C      -7.113114      6.027678      7.966298
  C      -6.440058      5.574116      6.694455
  C      -7.179280      5.113048      5.594640
  C      -6.517875      4.466559      4.553437
  N      -5.196595      4.311260      4.548829
  C      -4.452051      4.805637      5.599458
  C      -5.047660      5.449506      6.689719
  C      -8.491039      3.331391      8.204779
  C       3.215335     -3.529174      5.718352
  C       1.852483     -3.399007      5.066215
  O       1.132295     -2.415815      5.215806
  N       1.506895     -4.486942      4.292188
  C       0.348584     -4.700340      3.524037
  C       0.379516     -5.754890      2.593205
  C      -0.719452     -6.029516      1.787247
  C      -1.850862     -5.233401      1.901185
  F      -2.924248     -5.513132      1.114066
  C      -1.929257     -4.194895      2.829853
  C      -3.135265     -3.316233      2.995806
  O      -3.474776     -2.961473      4.115301
  C      -3.833516     -2.798717      1.734075
  C      -4.085590     -1.319517      1.884654
  C      -5.373945     -0.771253      1.995568
  C      -5.509368      0.588051      2.286969
  N      -4.456325      1.399647      2.450144
  C      -3.193354      0.858912      2.333791
  C      -2.975686     -0.492691      2.022648
  C      -0.818859     -3.935851      3.649712
  C      -8.022703     -6.918557     13.156665
  C      -7.798878     -7.186869     11.681129
  O      -7.759144     -8.319983     11.205638
  N      -7.646401     -6.040133     10.932242
  C      -7.427260     -5.901956      9.551524
  C      -7.317853     -6.993553      8.668554
  C      -7.099477     -6.756123      7.315344
  C      -6.991009     -5.455828      6.836709
  F      -6.777646     -5.305220      5.503270
  C      -7.096063     -4.342655      7.683819
  C      -7.000154     -2.889924      7.286823
  O      -7.121977     -2.021726      8.149262
  C      -6.747413     -2.541823      5.833474
  C      -6.660269     -1.071735      5.560536
  C      -7.787073     -0.310721      5.215709
  C      -7.581900      1.028425      4.895580
  N      -6.396230      1.634798      4.884819
  C      -5.298866      0.922443      5.249308
  C      -5.423732     -0.448386      5.600172
  C      -7.314747     -4.606560      9.043695
  H     -12.023478      1.216733      5.421391
  H     -12.836810      1.300211      7.002206
  H     -13.008311      2.649147      5.840156
  H     -10.379897      0.746828      7.273657
  H      -8.377004     -0.072799      7.964034
  H      -6.112736      0.314669      8.821226
  H      -6.723829      6.991733      8.317839
  H      -8.199378      6.114819      7.821205
  H      -8.265678      5.195688      5.574383
  H      -7.065328      4.039414      3.713868
  H      -4.442279      5.757746      7.542816
  H      -9.161439      4.161213      8.005153
  H       4.005592     -3.613033      4.957418
  H       3.398061     -2.640906      6.330225
  H       3.262989     -4.424350      6.355564
  H       2.215748     -5.210584      4.205737
  H       1.279828     -6.365400      2.495582
  H      -0.704794     -6.851834      1.072048
  H      -3.192712     -2.989005      0.862615
  H      -4.769432     -3.361421      1.591389
  H      -6.259160     -1.396371      1.884915
  H      -6.494739      1.037615      2.413920
  H      -1.960520     -0.892171      1.992593
  H      -0.870229     -3.109286      4.357773
  H      -8.138044     -7.874392     13.676118
  H      -7.170716     -6.372173     13.587545
  H      -8.926507     -6.310687     13.310233
  H      -7.698181     -5.163533     11.444710
  H      -7.403620     -8.007270      9.049566
  H      -7.010169     -7.585479      6.613376
  H      -7.536043     -3.010791      5.222836
  H      -5.807518     -3.038943      5.539830
  H      -8.784127     -0.748572      5.174189
  H      -8.433956      1.658250      4.609636
  H      -4.543211     -1.056061      5.796918
  H      -7.395417     -3.738682      9.702792
  N      -3.025969      4.362665      2.551812
  N      -2.900039      4.997408      1.497677
  H      -2.477868      5.936677      1.615951
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.075931169830
  N      -3.177413      4.485649      5.359309
  Mo     -3.460758      3.123029      3.825926
  N      -4.070952      1.554463      5.259127
  C      -2.957878      0.840692      5.856520
  C      -1.888607      1.852775      6.193559
  N      -1.486983      2.638851      4.987836
  C      -0.899615      3.938358      5.425514
  C      -1.995832      4.760775      6.115145
  C      -0.517073      1.801999      4.199686
  C      -0.893453      1.859500      2.726090
  N      -2.317047      1.809049      2.659454
  H      -1.722938      5.832453      6.088692
  H      -2.091640      4.487556      7.183238
  H      -0.546343      4.452593      4.522233
  H      -0.042614      3.757760      6.095893
  H      -0.398065      1.058009      2.151667
  H      -0.561541      2.824059      2.303859
  H      -0.607755      0.765527      4.552682
  H       0.509626      2.146912      4.397978
  H      -3.250622      0.358538      6.806829
  H      -2.569561      0.033366      5.201976
  H      -2.307191      2.540226      6.935019
  H      -0.984546      1.386914      6.620673
  C     -12.351954      2.078096      6.106540
  C     -11.142402      2.757053      6.721326
  O     -10.990344      3.978155      6.714650
  N     -10.243711      1.876602      7.271762
  C      -8.991106      2.138078      7.856676
  C      -8.159796      1.039918      8.118791
  C      -6.886652      1.219698      8.633776
  C      -6.450939      2.503873      8.921467
  F      -5.176539      2.664371      9.366179
  C      -7.264448      3.618623      8.707281
  C      -6.801217      4.998345      9.031514
  O      -6.170406      5.257685     10.047742
  C      -7.103894      6.058001      7.976069
  C      -6.430736      5.601483      6.703516
  C      -7.178859      5.141126      5.604702
  C      -6.523299      4.480628      4.564543
  N      -5.196799      4.319325      4.553959
  C      -4.448746      4.822472      5.593335
  C      -5.044130      5.474503      6.689672
  C      -8.536633      3.424742      8.153375
  C       3.211501     -3.567266      5.673249
  C       1.843953     -3.411209      5.035878
  O       1.142151     -2.416838      5.194726
  N       1.476162     -4.492439      4.264129
  C       0.312278     -4.694287      3.503942
  C       0.340281     -5.751080      2.575563
  C      -0.756796     -6.026462      1.769788
  C      -1.885611     -5.227377      1.883695
  F      -2.958177     -5.507532      1.094725
  C      -1.964505     -4.186686      2.811333
  C      -3.177160     -3.317488      2.964851
  O      -3.545986     -2.967624      4.080226
  C      -3.854281     -2.804060      1.689023
  C      -4.090986     -1.323261      1.840799
  C      -5.374417     -0.766866      1.932813
  C      -5.507705      0.579412      2.252202
  N      -4.454600      1.378721      2.457678
  C      -3.182299      0.845306      2.339388
  C      -2.976938     -0.504869      2.003476
  C      -0.852061     -3.924410      3.631699
  C      -7.979679     -7.057370     13.187389
  C      -7.751803     -7.303658     11.708072
  O      -7.708714     -8.429105     11.217858
  N      -7.600002     -6.143666     10.976795
  C      -7.378028     -5.986156      9.599680
  C      -7.264449     -7.066909      8.705413
  C      -7.043711     -6.815638      7.355015
  C      -6.937240     -5.511557      6.890130
  F      -6.721671     -5.343590      5.557701
  C      -7.046619     -4.408343      7.748081
  C      -6.953307     -2.960613      7.358395
  O      -7.070562     -2.102895      8.223060
  C      -6.695706     -2.609534      5.902277
  C      -6.609884     -1.130577      5.618922
  C      -7.741539     -0.385432      5.252259
  C      -7.559958      0.961639      4.954816
  N      -6.383453      1.587751      4.967687
  C      -5.266528      0.898203      5.329646
  C      -5.379690     -0.489044      5.676536
  C      -7.267148     -4.683789      9.106304
  H     -12.051897      1.397870      5.296378
  H     -12.895707      1.486148      6.856869
  H     -13.016484      2.847507      5.702829
  H     -10.462976      0.889716      7.170092
  H      -8.485188      0.029614      7.878667
  H      -6.229401      0.366274      8.780616
  H      -6.707179      7.009304      8.354560
  H      -8.187339      6.156744      7.818319
  H      -8.264048      5.227767      5.592708
  H      -7.075205      4.048533      3.730660
  H      -4.439164      5.788945      7.540285
  H      -9.184195      4.273835      7.949194
  H       3.993283     -3.663352      4.905896
  H       3.415702     -2.684019      6.285337
  H       3.251217     -4.465003      6.306672
  H       2.175642     -5.224288      4.171951
  H       1.239785     -6.363006      2.479871
  H      -0.743339     -6.849486      1.056079
  H      -3.205800     -3.003889      0.823919
  H      -4.788698     -3.363916      1.530383
  H      -6.263729     -1.382249      1.801107
  H      -6.495935      1.015860      2.388064
  H      -1.964852     -0.908900      1.976121
  H      -0.898356     -3.097299      4.337435
  H      -8.093946     -8.021787     13.690367
  H      -7.131621     -6.515505     13.630355
  H      -8.884017     -6.453401     13.349857
  H      -7.654994     -5.273924     11.500645
  H      -7.349130     -8.084367      9.076685
  H      -6.951348     -7.637302      6.644817
  H      -7.479751     -3.089382      5.294169
  H      -5.757503     -3.110042      5.607963
  H      -8.727617     -0.837415      5.173266
  H      -8.420608      1.576732      4.663018
  H      -4.492594     -1.093422      5.876011
  H      -7.351130     -3.823024      9.773324
  N      -3.056608      4.327056      2.533255
  N      -2.935377      4.948755      1.468763
  H      -2.527521      5.893552      1.621203
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.077989486711
  N      -3.177918      4.489473      5.392283
  Mo     -3.394775      3.103562      3.864464
  N      -4.028265      1.550474      5.306012
  C      -2.926644      0.854001      5.943483
  C      -1.880935      1.881748      6.301397
  N      -1.454799      2.655713      5.092423
  C      -0.894829      3.970647      5.526049
  C      -2.019597      4.786766      6.176590
  C      -0.450982      1.813068      4.346408
  C      -0.773426      1.842989      2.858781
  N      -2.193303      1.800385      2.750959
  H      -1.758579      5.861344      6.146911
  H      -2.141406      4.522970      7.244763
  H      -0.528937      4.478765      4.623971
  H      -0.051202      3.812579      6.219049
  H      -0.263989      1.026336      2.319277
  H      -0.422658      2.797467      2.426268
  H      -0.548494      0.779436      4.707559
  H       0.567057      2.165360      4.573846
  H      -3.241265      0.374556      6.888571
  H      -2.507963      0.047601      5.306374
  H      -2.328786      2.572191      7.023312
  H      -0.986471      1.429075      6.761289
  C     -12.342542      1.857483      6.106120
  C     -11.156144      2.588313      6.708980
  O     -11.032840      3.812894      6.659004
  N     -10.243240      1.751023      7.303768
  C      -9.001763      2.063641      7.887594
  C      -8.150069      0.993871      8.200079
  C      -6.881152      1.222919      8.710774
  C      -6.474111      2.530378      8.949931
  F      -5.206318      2.736556      9.390135
  C      -7.311280      3.621041      8.688328
  C      -6.898187      5.031437      8.972275
  O      -6.282756      5.341579      9.984184
  C      -7.200891      6.048201      7.867552
  C      -6.491529      5.573742      6.621095
  C      -7.199277      5.088357      5.506714
  C      -6.501276      4.427943      4.495923
  N      -5.173538      4.286227      4.526881
  C      -4.462929      4.811868      5.582946
  C      -5.101525      5.466269      6.650783
  C      -8.576562      3.371556      8.133474
  C       3.159416     -3.642729      5.535067
  C       1.786429     -3.470781      4.912348
  O       1.095428     -2.469091      5.080756
  N       1.397305     -4.544950      4.140192
  C       0.221690     -4.724658      3.391545
  C       0.219638     -5.773443      2.452858
  C      -0.893693     -6.022469      1.659334
  C      -2.006943     -5.204237      1.795846
  F      -3.095761     -5.458399      1.020354
  C      -2.054458     -4.170799      2.733798
  C      -3.250911     -3.283995      2.911346
  O      -3.612647     -2.958720      4.036316
  C      -3.918085     -2.718118      1.649831
  C      -4.084661     -1.230884      1.834733
  C      -5.343666     -0.620117      1.941755
  C      -5.418573      0.723352      2.298114
  N      -4.327727      1.464671      2.528365
  C      -3.081311      0.876801      2.391936
  C      -2.933842     -0.469007      2.013950
  C      -0.927623     -3.936549      3.541861
  C      -8.024176     -6.901557     13.240988
  C      -7.769854     -7.188771     11.773004
  O      -7.716563     -8.328090     11.314087
  N      -7.606079     -6.048820     11.012764
  C      -7.359806     -5.927030      9.635260
  C      -7.225481     -7.030393      8.770646
  C      -6.980446     -6.812570      7.418340
  C      -6.869886     -5.519406      6.922409
  F      -6.629456     -5.387269      5.590745
  C      -6.999260     -4.393868      7.750375
  C      -6.903325     -2.951466      7.330698
  O      -7.042286     -2.072933      8.175729
  C      -6.623675     -2.623261      5.873188
  C      -6.546864     -1.150035      5.583309
  C      -7.673846     -0.418059      5.177391
  C      -7.495273      0.931893      4.888139
  N      -6.327509      1.569787      4.943725
  C      -5.217898      0.885937      5.335029
  C      -5.327969     -0.497467      5.680966
  C      -7.244617     -4.637379      9.110605
  H     -12.015210      1.155299      5.324763
  H     -12.880859      1.280307      6.872542
  H     -13.021485      2.594465      5.666239
  H     -10.437216      0.755584      7.236451
  H      -8.450453     -0.034578      8.001283
  H      -6.207798      0.384140      8.890499
  H      -6.830265      7.022628      8.213598
  H      -8.283687      6.120948      7.693184
  H      -8.285421      5.158459      5.458970
  H      -7.021846      3.978347      3.650514
  H      -4.525938      5.800716      7.515116
  H      -9.243826      4.194682      7.894487
  H       3.932150     -3.744161      4.758289
  H       3.379634     -2.763413      6.147967
  H       3.196369     -4.543223      6.165813
  H       2.085595     -5.285922      4.036123
  H       1.107846     -6.399641      2.339719
  H      -0.904684     -6.839484      0.937794
  H      -3.290364     -2.929994      0.772951
  H      -4.881033     -3.228601      1.494149
  H      -6.259289     -1.191833      1.791731
  H      -6.386353      1.202357      2.445621
  H      -1.939279     -0.916269      1.975590
  H      -0.948902     -3.114796      4.256616
  H      -8.146881     -7.851838     13.769247
  H      -7.183626     -6.346405     13.683375
  H      -8.932275     -6.294081     13.370167
  H      -7.672236     -5.165604     11.512234
  H      -7.313210     -8.038805      9.165980
  H      -6.871506     -7.652145      6.730932
  H      -7.392925     -3.113905      5.254976
  H      -5.674752     -3.116309      5.601361
  H      -8.653031     -0.880939      5.065073
  H      -8.352606      1.541757      4.575202
  H      -4.443527     -1.092384      5.915114
  H      -7.344091     -3.760174      9.754647
  N      -2.957164      4.298465      2.572268
  N      -2.808689      4.890507      1.496355
  H      -2.434733      5.853382      1.627492
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.079478356514
  N      -3.187483      4.496591      5.415020
  Mo     -3.406244      3.105679      3.888607
  N      -4.061116      1.549952      5.324071
  C      -2.961740      0.850301      5.961972
  C      -1.917917      1.876951      6.328957
  N      -1.480329      2.649620      5.119083
  C      -0.909391      3.960922      5.552056
  C      -2.028389      4.784941      6.201159
  C      -0.478319      1.800357      4.374146
  C      -0.794382      1.819461      2.884736
  N      -2.214717      1.789862      2.773304
  H      -1.758266      5.857161      6.172148
  H      -2.154910      4.521487      7.269209
  H      -0.540805      4.466565      4.649450
  H      -0.065972      3.798367      6.244532
  H      -0.293896      0.988595      2.359179
  H      -0.430920      2.763405      2.437926
  H      -0.581810      0.769126      4.738573
  H       0.541063      2.147034      4.603186
  H      -3.279088      0.365465      6.904380
  H      -2.538831      0.047583      5.322329
  H      -2.368801      2.569252      7.047649
  H      -1.029542      1.419691      6.795638
  C     -12.224325      1.805847      5.999817
  C     -11.060728      2.551636      6.629847
  O     -10.954889      3.778767      6.587482
  N     -10.152150      1.726725      7.250461
  C      -8.929813      2.056142      7.865233
  C      -8.074860      0.996699      8.205863
  C      -6.822734      1.244159      8.753480
  C      -6.435706      2.558976      8.994984
  F      -5.182472      2.779159      9.466245
  C      -7.277033      3.642140      8.702361
  C      -6.887933      5.066431      8.974904
  O      -6.290110      5.396371      9.990372
  C      -7.211610      6.075269      7.861813
  C      -6.506074      5.594718      6.617105
  C      -7.210832      5.103865      5.503304
  C      -6.510274      4.439278      4.500638
  N      -5.183614      4.296011      4.538061
  C      -4.474882      4.827161      5.593325
  C      -5.116079      5.485862      6.653161
  C      -8.526488      3.370721      8.117397
  C       3.042612     -3.649515      5.642792
  C       1.685034     -3.499687      4.981713
  O       0.961002     -2.520720      5.150687
  N       1.345537     -4.565142      4.174008
  C       0.194293     -4.745612      3.387997
  C       0.226268     -5.766480      2.419212
  C      -0.868233     -6.003975      1.594895
  C      -1.992954     -5.199680      1.728689
  F      -3.061674     -5.441383      0.921949
  C      -2.069817     -4.191708      2.691710
  C      -3.274904     -3.317503      2.869183
  O      -3.659067     -3.030862      3.994686
  C      -3.927705     -2.722849      1.612107
  C      -4.091739     -1.235334      1.809090
  C      -5.354283     -0.627310      1.915356
  C      -5.431164      0.715687      2.284363
  N      -4.342959      1.453637      2.526862
  C      -3.098619      0.871023      2.394351
  C      -2.944772     -0.470840      2.000431
  C      -0.966560     -3.975602      3.533419
  C      -7.875034     -6.884235     13.255949
  C      -7.674607     -7.175926     11.780498
  O      -7.649787     -8.316480     11.320721
  N      -7.524357     -6.038752     11.013690
  C      -7.323696     -5.919452      9.628009
  C      -7.229018     -7.023794      8.758489
  C      -7.026722     -6.807202      7.398817
  C      -6.919304     -5.513857      6.900789
  F      -6.721455     -5.383431      5.562563
  C      -7.009923     -4.387362      7.733632
  C      -6.910983     -2.942806      7.314925
  O      -7.015722     -2.063641      8.167280
  C      -6.676282     -2.606930      5.851900
  C      -6.595322     -1.134530      5.578776
  C      -7.725658     -0.390843      5.207252
  C      -7.537692      0.962171      4.929139
  N      -6.364069      1.591356      4.973754
  C      -5.254739      0.891984      5.339399
  C      -5.371267     -0.492316      5.663681
  C      -7.213399     -4.630915      9.100581
  H     -11.869536      1.109592      5.224537
  H     -12.771181      1.220027      6.753942
  H     -12.904447      2.533405      5.545769
  H     -10.331251      0.728411      7.178083
  H      -8.356058     -0.038125      8.004721
  H      -6.150055      0.408224      8.955646
  H      -6.847764      7.058521      8.189513
  H      -8.296637      6.139118      7.697484
  H      -8.297263      5.173949      5.451236
  H      -7.026819      3.984490      3.655331
  H      -4.542086      5.820703      7.518858
  H      -9.196653      4.183194      7.855731
  H       3.840867     -3.712598      4.887515
  H       3.220935     -2.779210      6.281896
  H       3.084249     -4.563291      6.254393
  H       2.051967     -5.289195      4.072178
  H       1.124063     -6.379546      2.308850
  H      -0.855799     -6.800547      0.850475
  H      -3.300148     -2.931283      0.734818
  H      -4.896093     -3.221064      1.449170
  H      -6.268129     -1.198763      1.754268
  H      -6.396998      1.200475      2.425590
  H      -1.948514     -0.916583      1.964162
  H      -1.013698     -3.180887      4.276537
  H      -7.990634     -7.832404     13.790059
  H      -7.012869     -6.338336     13.668054
  H      -8.771411     -6.265969     13.415073
  H      -7.564150     -5.154932     11.514880
  H      -7.313711     -8.031683      9.156164
  H      -6.948955     -7.647324      6.707533
  H      -7.471472     -3.081602      5.254257
  H      -5.741981     -3.104738      5.542468
  H      -8.712320     -0.848408      5.110998
  H      -8.394944      1.584004      4.639446
  H      -4.490143     -1.096212      5.873859
  H      -7.282445     -3.753447      9.748754
  N      -2.950731      4.299304      2.599089
  N      -2.792089      4.892287      1.525249
  H      -2.435870      5.861417      1.655625
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.080847648655
  N      -3.189910      4.509134      5.441700
  Mo     -3.397904      3.098178      3.928218
  N      -4.068429      1.550246      5.372662
  C      -2.972846      0.859738      6.024657
  C      -1.938378      1.895703      6.396525
  N      -1.485221      2.653557      5.182226
  C      -0.914903      3.968712      5.601672
  C      -2.035665      4.804149      6.232059
  C      -0.480341      1.791308      4.457373
  C      -0.778404      1.782519      2.963163
  N      -2.196942      1.766678      2.838364
  H      -1.761135      5.874842      6.190714
  H      -2.170165      4.555290      7.302679
  H      -0.538445      4.460888      4.695107
  H      -0.075817      3.813475      6.301112
  H      -0.283026      0.932318      2.464582
  H      -0.395290      2.709595      2.497200
  H      -0.592583      0.767176      4.837329
  H       0.537953      2.136705      4.692592
  H      -3.299700      0.373916      6.963555
  H      -2.536090      0.058042      5.393573
  H      -2.399904      2.596024      7.100081
  H      -1.054134      1.447198      6.879436
  C     -12.144888      1.774100      5.853881
  C     -11.012819      2.534153      6.521862
  O     -10.924851      3.762327      6.486830
  N     -10.107562      1.720182      7.161271
  C      -8.905151      2.064635      7.805619
  C      -8.042810      1.016243      8.161401
  C      -6.810907      1.279893      8.745245
  C      -6.449965      2.598676      9.001921
  F      -5.214126      2.834269      9.509957
  C      -7.296484      3.671179      8.687091
  C      -6.922223      5.099019      8.962019
  O      -6.342708      5.434298      9.985090
  C      -7.234711      6.104135      7.842380
  C      -6.516143      5.619104      6.606992
  C      -7.212158      5.119977      5.491652
  C      -6.504115      4.445071      4.502546
  N      -5.178817      4.301937      4.552377
  C      -4.477350      4.844892      5.605365
  C      -5.127101      5.512513      6.654775
  C      -8.526889      3.384148      8.071238
  C       2.916157     -3.705914      5.679568
  C       1.568968     -3.543266      5.002109
  O       0.841827     -2.569399      5.182469
  N       1.244303     -4.590325      4.164960
  C       0.107139     -4.753993      3.354512
  C       0.160823     -5.748355      2.360164
  C      -0.917570     -5.967796      1.510505
  C      -2.047328     -5.171161      1.644925
  F      -3.099913     -5.394208      0.811986
  C      -2.146154     -4.189781      2.632560
  C      -3.359528     -3.327177      2.809834
  O      -3.773025     -3.079243      3.933543
  C      -3.981342     -2.690385      1.558733
  C      -4.114336     -1.204121      1.785209
  C      -5.368281     -0.576602      1.890631
  C      -5.426227      0.757594      2.290629
  N      -4.327873      1.467052      2.564826
  C      -3.089887      0.870654      2.428739
  C      -2.956193     -0.464554      2.003194
  C      -1.060062     -3.993347      3.500159
  C      -7.752268     -6.876333     13.295044
  C      -7.571042     -7.172186     11.818305
  O      -7.550667     -8.313740     11.362203
  N      -7.432622     -6.038018     11.045955
  C      -7.250383     -5.923663      9.657560
  C      -7.164782     -7.031098      8.791565
  C      -6.980701     -6.819527      7.428685
  C      -6.882289     -5.528006      6.924636
  F      -6.702435     -5.400279      5.583708
  C      -6.964369     -4.399243      7.753817
  C      -6.872734     -2.957873      7.325834
  O      -6.964052     -2.073804      8.174394
  C      -6.656715     -2.631473      5.858186
  C      -6.580480     -1.160212      5.578789
  C      -7.713748     -0.424190      5.202208
  C      -7.532882      0.930111      4.926810
  N      -6.365599      1.568687      4.987720
  C      -5.253488      0.877221      5.361319
  C      -5.360510     -0.509985      5.671634
  C      -7.149629     -4.637196      9.123975
  H     -11.756919      1.089311      5.084616
  H     -12.702772      1.173863      6.587844
  H     -12.823778      2.493310      5.385551
  H     -10.267931      0.719796      7.075448
  H      -8.303543     -0.020471      7.942892
  H      -6.132430      0.454616      8.961842
  H      -6.879048      7.089171      8.172093
  H      -8.317819      6.165139      7.664072
  H      -8.297954      5.188396      5.431560
  H      -7.012993      3.980939      3.657734
  H      -4.560974      5.854473      7.522474
  H      -9.200856      4.187674      7.792780
  H       3.725578     -3.750247      4.935383
  H       3.083093     -2.850563      6.341170
  H       2.950492     -4.633443      6.269960
  H       1.954228     -5.310071      4.057489
  H       1.062924     -6.354471      2.250088
  H      -0.888821     -6.743837      0.745650
  H      -3.351423     -2.897817      0.683131
  H      -4.960695     -3.159695      1.377899
  H      -6.289634     -1.127878      1.706932
  H      -6.383631      1.257951      2.430258
  H      -1.968009     -0.926518      1.961741
  H      -1.124428     -3.223139      4.266042
  H      -7.859869     -7.822913     13.833170
  H      -6.885611     -6.328524     13.694218
  H      -8.646642     -6.258418     13.464387
  H      -7.467494     -5.152509     11.544488
  H      -7.242550     -8.037208      9.194649
  H      -6.910496     -7.661846      6.739840
  H      -7.459167     -3.111121      5.274432
  H      -5.727744     -3.131650      5.537080
  H      -8.696038     -0.889002      5.097778
  H      -8.392455      1.546312      4.632597
  H      -4.476568     -1.108078      5.888112
  H      -7.211991     -3.757406      9.769196
  N      -2.934106      4.273369      2.628825
  N      -2.761434      4.857426      1.549341
  H      -2.415463      5.828536      1.678257
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.081865446949
  N      -3.177227      4.514734      5.463294
  Mo     -3.375069      3.093616      3.951957
  N      -4.068565      1.530281      5.381157
  C      -2.974734      0.849817      6.044803
  C      -1.953197      1.894359      6.432926
  N      -1.481684      2.647985      5.221577
  C      -0.908524      3.960741      5.641158
  C      -2.027805      4.805803      6.260510
  C      -0.474526      1.778009      4.510722
  C      -0.757210      1.747684      3.013325
  N      -2.175758      1.747053      2.875132
  H      -1.744357      5.874136      6.217144
  H      -2.171548      4.561935      7.331109
  H      -0.521075      4.446621      4.736009
  H      -0.074743      3.802849      6.346443
  H      -0.269522      0.878872      2.539726
  H      -0.352150      2.656865      2.530744
  H      -0.595001      0.759465      4.901379
  H       0.542538      2.121072      4.754401
  H      -3.311195      0.352509      6.974157
  H      -2.518167      0.056992      5.416661
  H      -2.427929      2.597184      7.124584
  H      -1.072844      1.453099      6.929816
  C     -12.207985      1.759337      5.938579
  C     -11.072506      2.528259      6.589331
  O     -10.994131      3.756570      6.551217
  N     -10.151242      1.721132      7.214013
  C      -8.939203      2.073465      7.833964
  C      -8.063648      1.031343      8.176482
  C      -6.827242      1.305504      8.744668
  C      -6.473960      2.625388      8.998668
  F      -5.235957      2.870219      9.497765
  C      -7.328589      3.690619      8.688652
  C      -6.949099      5.116622      8.955019
  O      -6.365507      5.454347      9.974280
  C      -7.243986      6.115351      7.826544
  C      -6.512515      5.629756      6.597400
  C      -7.198746      5.127404      5.476363
  C      -6.482479      4.449738      4.495391
  N      -5.156855      4.306431      4.556354
  C      -4.464177      4.855335      5.610434
  C      -5.124084      5.525773      6.654687
  C      -8.563648      3.395974      8.088319
  C       2.832428     -3.739298      5.730931
  C       1.501125     -3.566763      5.026461
  O       0.767469     -2.598888      5.211228
  N       1.201063     -4.597488      4.159854
  C       0.086042     -4.749047      3.315805
  C       0.174798     -5.717218      2.299036
  C      -0.878895     -5.923691      1.416101
  C      -2.018832     -5.140333      1.540454
  F      -3.046311     -5.351036      0.673491
  C      -2.153510     -4.185691      2.549770
  C      -3.381297     -3.341000      2.716904
  O      -3.833856     -3.132131      3.833110
  C      -3.971280     -2.673215      1.468412
  C      -4.091179     -1.190130      1.718164
  C      -5.345863     -0.560670      1.814630
  C      -5.404534      0.765789      2.237019
  N      -4.308743      1.461835      2.546559
  C      -3.068377      0.869165      2.422524
  C      -2.934368     -0.459248      1.969245
  C      -1.092503     -4.003065      3.450006
  C      -7.724668     -6.800448     13.336541
  C      -7.544494     -7.116628     11.864001
  O      -7.523597     -8.264261     11.424315
  N      -7.407486     -5.993656     11.075550
  C      -7.226323     -5.899580      9.685666
  C      -7.140374     -7.019952      8.836878
  C      -6.957384     -6.829549      7.470761
  C      -6.860214     -5.545895      6.947202
  F      -6.681545     -5.436011      5.604582
  C      -6.942525     -4.405377      7.758793
  C      -6.850029     -2.973879      7.305519
  O      -6.941319     -2.076049      8.138189
  C      -6.636645     -2.674119      5.831367
  C      -6.558231     -1.206231      5.527459
  C      -7.689548     -0.479784      5.127293
  C      -7.510267      0.873196      4.839979
  N      -6.351143      1.522351      4.926839
  C      -5.241253      0.841101      5.328866
  C      -5.341700     -0.548311      5.629528
  C      -7.126912     -4.621327      9.132615
  H     -11.826661      1.078716      5.162549
  H     -12.748545      1.153008      6.680154
  H     -12.900446      2.472865      5.482041
  H     -10.305436      0.720010      7.127092
  H      -8.319945     -0.005919      7.957177
  H      -6.142868      0.484852      8.950718
  H      -6.890808      7.099582      8.160496
  H      -8.324977      6.178362      7.635359
  H      -8.283906      5.194225      5.408678
  H      -6.982518      3.980278      3.648378
  H      -4.565203      5.869913      7.525949
  H      -9.246071      4.195344      7.816609
  H       3.658797     -3.765071      5.005092
  H       2.981039     -2.898292      6.414671
  H       2.856723     -4.679418      6.301157
  H       1.917659     -5.310854      4.054077
  H       1.085033     -6.312377      2.198286
  H      -0.823792     -6.679532      0.632988
  H      -3.334960     -2.877748      0.596842
  H      -4.956693     -3.122458      1.270298
  H      -6.265772     -1.105217      1.606668
  H      -6.360126      1.272716      2.365513
  H      -1.948773     -0.926305      1.933929
  H      -1.184004     -3.257306      4.235386
  H      -7.831849     -7.739498     13.887473
  H      -6.858098     -6.247234     13.727798
  H      -8.618489     -6.180126     13.498450
  H      -7.442930     -5.101016     11.561301
  H      -7.217478     -8.019371      9.256310
  H      -6.887236     -7.682130      6.795025
  H      -7.442643     -3.163640      5.260537
  H      -5.712592     -3.184205      5.512152
  H      -8.666506     -0.952189      5.013694
  H      -8.367393      1.479996      4.520970
  H      -4.455721     -1.139392      5.865145
  H      -7.189326     -3.731744      9.763931
  N      -2.897911      4.263474      2.658415
  N      -2.707130      4.859482      1.587488
  H      -2.368238      5.828969      1.741406
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.083057822765
  N      -3.177941      4.515167      5.479187
  Mo     -3.355221      3.073969      3.982596
  N      -4.065169      1.529543      5.421301
  C      -2.980884      0.855595      6.105998
  C      -1.966758      1.906752      6.494087
  N      -1.477978      2.643698      5.280320
  C      -0.910362      3.961578      5.691200
  C      -2.036809      4.815436      6.285560
  C      -0.460835      1.764088      4.595393
  C      -0.723856      1.705680      3.095189
  N      -2.139637      1.714775      2.942698
  H      -1.752023      5.882902      6.231295
  H      -2.193024      4.586061      7.357627
  H      -0.512139      4.435953      4.784705
  H      -0.085195      3.813154      6.408505
  H      -0.238482      0.820614      2.650238
  H      -0.302617      2.599351      2.597827
  H      -0.583698      0.751658      5.001780
  H       0.553065      2.112743      4.843914
  H      -3.330402      0.367551      7.035434
  H      -2.515106      0.056184      5.493437
  H      -2.454802      2.619979      7.165065
  H      -1.094529      1.474868      7.013060
  C     -12.119927      1.683647      5.799610
  C     -11.015226      2.474271      6.475820
  O     -10.951528      3.702738      6.425321
  N     -10.106445      1.686702      7.142181
  C      -8.917988      2.060463      7.794053
  C      -8.044476      1.031734      8.178229
  C      -6.828021      1.325913      8.778102
  C      -6.494498      2.652911      9.022444
  F      -5.274815      2.917105      9.555773
  C      -7.350088      3.705347      8.672091
  C      -6.988576      5.138026      8.925545
  O      -6.434224      5.494668      9.954165
  C      -7.277990      6.121643      7.782616
  C      -6.528430      5.632501      6.566139
  C      -7.200543      5.114250      5.444609
  C      -6.470617      4.430214      4.477400
  N      -5.146162      4.294270      4.554299
  C      -4.465981      4.858498      5.608607
  C      -5.139299      5.538271      6.638160
  C      -8.562839      3.389953      8.039592
  C       2.716174     -3.787669      5.740485
  C       1.395877     -3.598373      5.019969
  O       0.661896     -2.632625      5.212646
  N       1.105648     -4.612080      4.130757
  C       0.003679     -4.744458      3.267094
  C       0.107822     -5.690172      2.231302
  C      -0.932406     -5.876779      1.328259
  C      -2.074183     -5.096662      1.452499
  F      -3.088745     -5.287405      0.565969
  C      -2.224447     -4.165005      2.480870
  C      -3.456275     -3.325700      2.649800
  O      -3.929594     -3.148791      3.762758
  C      -4.024749     -2.623455      1.411912
  C      -4.108275     -1.143940      1.695592
  C      -5.347933     -0.484470      1.794251
  C      -5.377464      0.834349      2.241815
  N      -4.266374      1.492236      2.581851
  C      -3.040916      0.867137      2.461099
  C      -2.935418     -0.451906      1.975373
  C      -1.176932     -4.001462      3.399925
  C      -7.623346     -6.784815     13.380778
  C      -7.462256     -7.104808     11.907042
  O      -7.447747     -8.253643     11.470526
  N      -7.334551     -5.984481     11.113777
  C      -7.171531     -5.894593      9.721415
  C      -7.097337     -7.017323      8.874946
  C      -6.932189     -6.830847      7.506191
  C      -6.841015     -5.548956      6.977468
  F      -6.680017     -5.443841      5.632440
  C      -6.911750     -4.406043      7.787011
  C      -6.822929     -2.975205      7.330154
  O      -6.902566     -2.076667      8.163447
  C      -6.629722     -2.678063      5.852989
  C      -6.551036     -1.210839      5.547719
  C      -7.680404     -0.484228      5.142672
  C      -7.502177      0.869533      4.860586
  N      -6.344544      1.519784      4.954768
  C      -5.236798      0.836874      5.359279
  C      -5.334881     -0.552140      5.654444
  C      -7.078496     -4.618119      9.163550
  H     -11.705551      0.999870      5.043831
  H     -12.675200      1.078539      6.531113
  H     -12.806917      2.382600      5.313570
  H     -10.244599      0.682802      7.061148
  H      -8.284872     -0.010035      7.964780
  H      -6.140224      0.516983      9.018247
  H      -6.939598      7.112566      8.111866
  H      -8.357278      6.171059      7.577498
  H      -8.285298      5.173115      5.365994
  H      -6.960117      3.948158      3.631303
  H      -4.591342      5.894061      7.511475
  H      -9.243760      4.178522      7.733922
  H       3.552819     -3.801694      5.026397
  H       2.856545     -2.960310      6.442168
  H       2.729983     -4.738472      6.292798
  H       1.822556     -5.324559      4.021448
  H       1.019211     -6.283353      2.131146
  H      -0.865467     -6.615321      0.529842
  H      -3.389430     -2.824458      0.539282
  H      -5.021722     -3.041230      1.204108
  H      -6.278547     -1.001516      1.566149
  H      -6.319308      1.365104      2.371189
  H      -1.962247     -0.943255      1.935609
  H      -1.280311     -3.272061      4.199925
  H      -7.724945     -7.722147     13.935449
  H      -6.750989     -6.232203     13.759438
  H      -8.514026     -6.162825     13.552276
  H      -7.363326     -5.090450     11.597388
  H      -7.169634     -8.015351      9.298088
  H      -6.871497     -7.685357      6.832166
  H      -7.445197     -3.165562      5.294366
  H      -5.712158     -3.191060      5.521069
  H      -8.654143     -0.958691      5.019415
  H      -8.357218      1.474656      4.533027
  H      -4.447920     -1.141913      5.889632
  H      -7.131889     -3.726778      9.793007
  N      -2.861137      4.227278      2.679313
  N      -2.651493      4.810421      1.604873
  H      -2.317701      5.782556      1.747799
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.084023016351
  N      -3.186129      4.507875      5.511891
  Mo     -3.355665      3.058034      4.021088
  N      -4.090151      1.518536      5.449783
  C      -3.013461      0.846474      6.149978
  C      -2.001424      1.897434      6.542174
  N      -1.495718      2.625267      5.329143
  C      -0.923376      3.941249      5.742417
  C      -2.049020      4.803969      6.325614
  C      -0.473695      1.738483      4.658135
  C      -0.731096      1.659665      3.157968
  N      -2.146783      1.682164      3.000804
  H      -1.756844      5.869386      6.270226
  H      -2.214692      4.579168      7.397349
  H      -0.515035      4.411251      4.837869
  H      -0.105040      3.790041      6.466983
  H      -0.254723      0.759662      2.733237
  H      -0.296089      2.538798      2.646681
  H      -0.595022      0.731434      5.076787
  H       0.538805      2.091530      4.905835
  H      -3.373091      0.364421      7.078955
  H      -2.542293      0.042149      5.547548
  H      -2.498834      2.618173      7.198414
  H      -1.138085      1.468424      7.077995
  C     -11.943889      1.617895      5.597049
  C     -10.885510      2.428031      6.323298
  O     -10.842537      3.658209      6.277819
  N      -9.993167      1.655734      7.028719
  C      -8.839264      2.048601      7.729850
  C      -7.967723      1.033760      8.152460
  C      -6.779127      1.347043      8.797932
  C      -6.472538      2.679196      9.049160
  F      -5.276972      2.960797      9.627029
  C      -7.331416      3.718184      8.665383
  C      -7.004336      5.157923      8.922692
  O      -6.473121      5.530661      9.958811
  C      -7.301331      6.129352      7.771769
  C      -6.543989      5.638066      6.562164
  C      -7.207641      5.111873      5.439082
  C      -6.470169      4.422532      4.480239
  N      -5.145646      4.287339      4.569057
  C      -4.473616      4.858985      5.625607
  C      -5.154774      5.546272      6.644630
  C      -8.514284      3.383079      7.987708
  C       2.598845     -3.792013      5.767421
  C       1.292199     -3.601783      5.021311
  O       0.540621     -2.649896      5.219427
  N       1.034150     -4.597551      4.102410
  C      -0.047226     -4.719175      3.212387
  C       0.087634     -5.632959      2.151568
  C      -0.934654     -5.805207      1.224750
  C      -2.088268     -5.042452      1.350343
  F      -3.084548     -5.219913      0.440573
  C      -2.267582     -4.141866      2.402221
  C      -3.512208     -3.321588      2.576883
  O      -4.001548     -3.180348      3.688683
  C      -4.074766     -2.591992      1.352056
  C      -4.141203     -1.118024      1.670819
  C      -5.374452     -0.449279      1.786109
  C      -5.390711      0.858498      2.265619
  N      -4.272006      1.497877      2.619453
  C      -3.053665      0.861687      2.485528
  C      -2.961012     -0.446527      1.968029
  C      -1.238634     -3.994212      3.344411
  C      -7.509812     -6.760895     13.445132
  C      -7.383202     -7.087926     11.969291
  O      -7.382355     -8.239305     11.537586
  N      -7.269760     -5.971067     11.168165
  C      -7.138332     -5.887425      9.771773
  C      -7.087397     -7.014110      8.928260
  C      -6.953234     -6.834012      7.555155
  C      -6.869687     -5.554589      7.018662
  F      -6.739949     -5.457229      5.669834
  C      -6.917571     -4.407341      7.825230
  C      -6.833077     -2.977674      7.362070
  O      -6.889286     -2.077630      8.195879
  C      -6.668820     -2.684224      5.879839
  C      -6.583893     -1.218430      5.565677
  C      -7.710380     -0.486649      5.161004
  C      -7.525748      0.865059      4.869606
  N      -6.365623      1.511850      4.961475
  C      -5.262004      0.825181      5.372872
  C      -5.364103     -0.564321      5.666411
  C      -7.053586     -4.613443      9.206415
  H     -11.482524      0.946277      4.857362
  H     -12.517774      0.998027      6.301778
  H     -12.623726      2.304632      5.083768
  H     -10.107676      0.649575      6.937863
  H      -8.183155     -0.012013      7.934194
  H      -6.090188      0.546445      9.069329
  H      -6.974339      7.126850      8.094407
  H      -8.380797      6.165340      7.564732
  H      -8.292086      5.169312      5.352265
  H      -6.953375      3.934566      3.633896
  H      -4.612634      5.906381      7.520159
  H      -9.193788      4.161085      7.652820
  H       3.451567     -3.778642      5.072097
  H       2.712917     -2.980049      6.491761
  H       2.612379     -4.755860      6.297277
  H       1.762193     -5.298247      3.990387
  H       1.007885     -6.212802      2.050876
  H      -0.844845     -6.520035      0.406741
  H      -3.444415     -2.780495      0.473312
  H      -5.078814     -2.991138      1.141933
  H      -6.309661     -0.953095      1.546085
  H      -6.325772      1.398546      2.406801
  H      -1.993373     -0.948053      1.917235
  H      -1.365876     -3.290564      4.164504
  H      -7.603206     -7.695428     14.006327
  H      -6.626263     -6.210756     13.801637
  H      -8.393898     -6.133969     13.633733
  H      -7.284859     -5.074912     11.648589
  H      -7.153422     -8.010255      9.357227
  H      -6.911215     -7.691928      6.883494
  H      -7.501241     -3.165233      5.340789
  H      -5.763552     -3.206463      5.529503
  H      -8.686997     -0.957823      5.044774
  H      -8.377937      1.471131      4.535371
  H      -4.478320     -1.155997      5.900880
  H      -7.089261     -3.719184      9.833356
  N      -2.835383      4.207495      2.723421
  N      -2.605626      4.791724      1.656547
  H      -2.269504      5.763808      1.803816
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.085126853747
  N      -3.178959      4.500167      5.523848
  Mo     -3.342382      3.042714      4.039334
  N      -4.096395      1.507594      5.454648
  C      -3.028446      0.835948      6.169697
  C      -2.019483      1.887066      6.569842
  N      -1.496019      2.607993      5.360347
  C      -0.920445      3.922203      5.775713
  C      -2.045911      4.794656      6.344442
  C      -0.470517      1.715859      4.701306
  C      -0.722621      1.618136      3.200271
  N      -2.137175      1.650821      3.039480
  H      -1.746963      5.857884      6.284368
  H      -2.221378      4.578035      7.416351
  H      -0.500324      4.386355      4.873494
  H      -0.110187      3.769132      6.508908
  H      -0.253403      0.705711      2.794252
  H      -0.275749      2.484317      2.676987
  H      -0.589323      0.713984      5.132587
  H       0.540583      2.074124      4.946316
  H      -3.399454      0.355821      7.094975
  H      -2.551214      0.029269      5.575920
  H      -2.526266      2.613276      7.212908
  H      -1.165330      1.460084      7.121613
  C     -11.931276      1.572418      5.610146
  C     -10.886290      2.398720      6.337413
  O     -10.859921      3.629221      6.289052
  N      -9.981883      1.639939      7.042059
  C      -8.829178      2.048924      7.735857
  C      -7.944338      1.045608      8.158197
  C      -6.759467      1.374447      8.802900
  C      -6.469146      2.711070      9.051113
  F      -5.278330      3.009317      9.630337
  C      -7.338471      3.739216      8.660515
  C      -7.021075      5.183120      8.905964
  O      -6.498314      5.567477      9.942234
  C      -7.309433      6.143569      7.743552
  C      -6.540777      5.646365      6.543454
  C      -7.197014      5.112266      5.419938
  C      -6.454210      4.417125      4.469154
  N      -5.130700      4.282414      4.567812
  C      -4.465226      4.859669      5.625842
  C      -5.151741      5.555362      6.635567
  C      -8.518188      3.388211      7.986085
  C       2.482552     -3.810102      5.837692
  C       1.195824     -3.611821      5.059510
  O       0.435495     -2.666296      5.253247
  N       0.967228     -4.591877      4.116582
  C      -0.088842     -4.702119      3.195281
  C       0.082417     -5.590579      2.118562
  C      -0.913507     -5.750653      1.161506
  C      -2.077085     -5.001249      1.272738
  F      -3.047242     -5.168463      0.333391
  C      -2.292851     -4.125827      2.339135
  C      -3.550338     -3.321397      2.500091
  O      -4.067369     -3.208143      3.602506
  C      -4.088419     -2.568145      1.278853
  C      -4.140397     -1.097638      1.621315
  C      -5.367611     -0.415514      1.726140
  C      -5.376285      0.884385      2.225302
  N      -4.256157      1.503166      2.610718
  C      -3.043692      0.852711      2.490664
  C      -2.957057     -0.446448      1.949069
  C      -1.290296     -3.990962      3.311513
  C      -7.444865     -6.732551     13.470140
  C      -7.329399     -7.067400     11.995240
  O      -7.329170     -8.221193     11.570203
  N      -7.225297     -5.954901     11.187020
  C      -7.105544     -5.878727      9.789182
  C      -7.059500     -7.009873      8.951478
  C      -6.937487     -6.836888      7.576452
  C      -6.860810     -5.560376      7.032182
  F      -6.743848     -5.470488      5.681800
  C      -6.903595     -4.408798      7.832914
  C      -6.824467     -2.981047      7.361524
  O      -6.876783     -2.076132      8.190541
  C      -6.671315     -2.697104      5.876458
  C      -6.585543     -1.234001      5.552709
  C      -7.709109     -0.505139      5.135985
  C      -7.523264      0.844103      4.834771
  N      -6.365322      1.493638      4.934993
  C      -5.265909      0.810215      5.362458
  C      -5.366711     -0.578193      5.657348
  C      -7.027852     -4.607724      9.216256
  H     -11.458082      0.909947      4.869681
  H     -12.494523      0.941977      6.313897
  H     -12.622365      2.248283      5.097537
  H     -10.079982      0.632117      6.949354
  H      -8.148349     -0.003333      7.942334
  H      -6.058868      0.585056      9.078172
  H      -6.987933      7.143961      8.062677
  H      -8.386832      6.174086      7.525636
  H      -8.280820      5.169560      5.325632
  H      -6.932382      3.925030      3.622601
  H      -4.614827      5.920448      7.512163
  H      -9.206391      4.156791      7.648316
  H       3.353806     -3.781164      5.166294
  H       2.573173     -3.010700      6.579073
  H       2.485677     -4.783121      6.350519
  H       1.702739     -5.285664      4.010411
  H       1.009957     -6.160372      2.029031
  H      -0.795570     -6.446407      0.330766
  H      -3.449475     -2.749787      0.405265
  H      -5.096053     -2.948482      1.053334
  H      -6.303786     -0.904592      1.461131
  H      -6.305111      1.437815      2.355004
  H      -1.994948     -0.958605      1.902785
  H      -1.446626     -3.307752      4.143576
  H      -7.532725     -7.664106     14.037075
  H      -6.559072     -6.179694     13.816650
  H      -8.328174     -6.105668     13.662232
  H      -7.238894     -5.056165     11.662628
  H      -7.119956     -8.003768      9.386294
  H      -6.899879     -7.698331      6.909126
  H      -7.510042     -3.179010      5.348076
  H      -5.770695     -3.224409      5.521615
  H      -8.684391     -0.979281      5.016631
  H      -8.372161      1.445318      4.484252
  H      -4.480910     -1.165770      5.899522
  H      -7.059817     -3.710194      9.838497
  N      -2.803477      4.186604      2.743916
  N      -2.553842      4.778398      1.685982
  H      -2.220557      5.749397      1.842760
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.086179385503
  N      -3.175147      4.498791      5.528909
  Mo     -3.332849      3.033423      4.051418
  N      -4.097938      1.501462      5.454614
  C      -3.033220      0.834960      6.181726
  C      -2.027779      1.888465      6.586105
  N      -1.494343      2.604258      5.377428
  C      -0.918713      3.919122      5.792792
  C      -2.045037      4.795769      6.352998
  C      -0.464403      1.709853      4.727108
  C      -0.719290      1.589737      3.226809
  N      -2.133792      1.626825      3.070411
  H      -1.743769      5.858127      6.289168
  H      -2.225394      4.584903      7.425269
  H      -0.492207      4.379156      4.891427
  H      -0.113064      3.766502      6.531166
  H      -0.256272      0.667368      2.836100
  H      -0.266941      2.444689      2.689289
  H      -0.572849      0.713870      5.174189
  H       0.544218      2.080126      4.963428
  H      -3.409659      0.356979      7.105780
  H      -2.550158      0.027304      5.594787
  H      -2.542052      2.617423      7.220553
  H      -1.178316      1.465893      7.148160
  C     -11.888058      1.499089      5.626801
  C     -10.859749      2.347050      6.353356
  O     -10.859864      3.578029      6.307588
  N      -9.941192      1.606333      7.058447
  C      -8.792476      2.036614      7.745944
  C      -7.890782      1.048930      8.170157
  C      -6.711323      1.398337      8.813490
  C      -6.442056      2.740145      9.057296
  F      -5.257173      3.059709      9.637661
  C      -7.325062      3.753191      8.659018
  C      -7.025110      5.202359      8.892390
  O      -6.513548      5.603050      9.928682
  C      -7.316667      6.150548      7.720911
  C      -6.540608      5.651572      6.526119
  C      -7.191089      5.108587      5.403143
  C      -6.443877      4.409121      4.458766
  N      -5.120004      4.277632      4.563677
  C      -4.460357      4.862253      5.622000
  C      -5.151892      5.565559      6.623511
  C      -8.500482      3.382039      7.987518
  C       2.382344     -3.807769      5.891299
  C       1.112037     -3.602901      5.087728
  O       0.348598     -2.657959      5.271961
  N       0.901815     -4.576380      4.133887
  C      -0.136248     -4.680434      3.191463
  C       0.061694     -5.553119      2.106355
  C      -0.914575     -5.706878      1.128513
  C      -2.085305     -4.966838      1.227339
  F      -3.036666     -5.131546      0.268624
  C      -2.328041     -4.107037      2.300956
  C      -3.595192     -3.314804      2.447586
  O      -4.140013     -3.227296      3.539266
  C      -4.113169     -2.546412      1.226103
  C      -4.149272     -1.077321      1.583334
  C      -5.369343     -0.381462      1.680165
  C      -5.369666      0.911868      2.193721
  N      -4.247797      1.512469      2.601932
  C      -3.040983      0.848674      2.491787
  C      -2.961570     -0.443829      1.932377
  C      -1.344690     -3.979085      3.294499
  C      -7.432388     -6.715231     13.484805
  C      -7.316863     -7.055726     12.011114
  O      -7.316145     -8.211081     11.590559
  N      -7.213116     -5.945992     11.198782
  C      -7.093311     -5.874955      9.800767
  C      -7.047359     -7.009278      8.967346
  C      -6.926357     -6.841437      7.591611
  C      -6.850374     -5.567120      7.042298
  F      -6.735959     -5.482543      5.691335
  C      -6.892210     -4.412492      7.838600
  C      -6.813622     -2.986723      7.361100
  O      -6.871069     -2.077398      8.184432
  C      -6.661325     -2.711724      5.874117
  C      -6.576178     -1.251081      5.539610
  C      -7.696538     -0.529490      5.102458
  C      -7.512370      0.817329      4.790706
  N      -6.358675      1.472728      4.902156
  C      -5.262747      0.798247      5.351880
  C      -5.361422     -0.589549      5.655132
  C      -7.015841     -4.606044      9.222894
  H     -11.400755      0.850545      4.883047
  H     -12.434403      0.852988      6.329658
  H     -12.596005      2.160406      5.118121
  H     -10.017338      0.596737      6.963582
  H      -8.078275     -0.004584      7.959075
  H      -5.997447      0.622851      9.093500
  H      -7.003233      7.154865      8.035978
  H      -8.393297      6.170718      7.498236
  H      -8.274743      5.162356      5.304595
  H      -6.918330      3.911313      3.613663
  H      -4.618888      5.936796      7.499961
  H      -9.200034      4.138829      7.646585
  H       3.267619     -3.775079      5.238659
  H       2.457818     -3.013461      6.639913
  H       2.373877     -4.784299      6.397392
  H       1.640969     -5.267444      4.035587
  H       0.994645     -6.115531      2.026189
  H      -0.775994     -6.390930      0.291228
  H      -3.467955     -2.725834      0.356815
  H      -5.123662     -2.910683      0.988786
  H      -6.307265     -0.856589      1.396157
  H      -6.293267      1.475925      2.316228
  H      -2.004485     -0.965689      1.890819
  H      -1.521866     -3.308006      4.131810
  H      -7.521699     -7.644766     14.054898
  H      -6.545867     -6.162470     13.829776
  H      -8.314869     -6.086375     13.674501
  H      -7.227515     -5.045524     11.671081
  H      -7.107339     -8.001635      9.405883
  H      -6.889452     -7.705391      6.927428
  H      -7.501276     -3.196816      5.350340
  H      -5.761425     -3.242422      5.521654
  H      -8.668575     -1.008985      4.974766
  H      -8.358111      1.410276      4.419347
  H      -4.475675     -1.170179      5.913163
  H      -7.047791     -3.706081      9.841632
  N      -2.777869      4.175970      2.762084
  N      -2.510673      4.777243      1.714231
  H      -2.183222      5.747891      1.885642
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.087159867316
  N      -3.172464      4.487755      5.538917
  Mo     -3.325230      3.015690      4.067560
  N      -4.106015      1.491419      5.460560
  C      -3.048387      0.826707      6.201075
  C      -2.043644      1.879187      6.610664
  N      -1.496561      2.588684      5.404367
  C      -0.919674      3.903224      5.820412
  C      -2.046863      4.785776      6.369031
  C      -0.462726      1.690254      4.764908
  C      -0.717509      1.548940      3.265377
  N      -2.131378      1.591574      3.109635
  H      -1.741926      5.846874      6.301728
  H      -2.234974      4.581180      7.441179
  H      -0.484224      4.358192      4.920810
  H      -0.120596      3.749895      6.565751
  H      -0.260570      0.617494      2.889169
  H      -0.258042      2.393277      2.716623
  H      -0.563027      0.700253      5.227279
  H       0.543547      2.071112      4.993689
  H      -3.433665      0.353689      7.124077
  H      -2.562044      0.016101      5.621619
  H      -2.562935      2.611842      7.236903
  H      -1.201131      1.457428      7.183500
  C     -11.824600      1.437251      5.604309
  C     -10.821596      2.305560      6.342413
  O     -10.842172      3.536234      6.292890
  N      -9.896762      1.582372      7.057081
  C      -8.756947      2.032726      7.746407
  C      -7.843704      1.059665      8.180027
  C      -6.671946      1.428241      8.826377
  C      -6.421404      2.774790      9.063001
  F      -5.243561      3.113736      9.647100
  C      -7.314903      3.773507      8.653377
  C      -7.032322      5.227392      8.876011
  O      -6.529742      5.642163      9.911390
  C      -7.322548      6.163978      7.694735
  C      -6.539639      5.658545      6.506813
  C      -7.184298      5.108350      5.383728
  C      -6.432981      4.402100      4.447667
  N      -5.109675      4.269415      4.560997
  C      -4.455793      4.858813      5.620856
  C      -5.151894      5.572165      6.612275
  C      -8.483246      3.383633      7.979744
  C       2.293425     -3.783493      5.922090
  C       1.036645     -3.578811      5.097365
  O       0.267933     -2.636208      5.271447
  N       0.845337     -4.548958      4.136212
  C      -0.176864     -4.651644      3.176163
  C       0.047075     -5.509515      2.084218
  C      -0.911971     -5.661444      1.089383
  C      -2.091468     -4.933953      1.178207
  F      -3.026099     -5.098652      0.203207
  C      -2.359919     -4.088877      2.257377
  C      -3.638222     -3.312998      2.391230
  O      -4.203836     -3.245327      3.473415
  C      -4.137070     -2.527611      1.172360
  C      -4.158375     -1.061874      1.547944
  C      -5.370637     -0.351822      1.639713
  C      -5.361816      0.933732      2.171621
  N      -4.238189      1.513646      2.603270
  C      -3.038102      0.836038      2.499792
  C      -2.966890     -0.448236      1.920529
  C      -1.393573     -3.963380      3.268277
  C      -7.394494     -6.704914     13.506319
  C      -7.288783     -7.049454     12.032750
  O      -7.290805     -8.205779     11.615223
  N      -7.190350     -5.941665     11.216918
  C      -7.079903     -5.874248      9.818039
  C      -7.040300     -7.010722      8.987245
  C      -6.929120     -6.846413      7.610252
  C      -6.856591     -5.573648      7.056961
  F      -6.752285     -5.493038      5.704939
  C      -6.891955     -4.416974      7.850520
  C      -6.816559     -2.992390      7.369136
  O      -6.867264     -2.081068      8.190181
  C      -6.670375     -2.722594      5.880381
  C      -6.582156     -1.263861      5.538398
  C      -7.699162     -0.545779      5.087177
  C      -7.513756      0.798873      4.767655
  N      -6.361516      1.456139      4.885639
  C      -5.269051      0.786612      5.350058
  C      -5.369207     -0.600333      5.660818
  C      -7.005707     -4.606893      9.236211
  H     -11.314958      0.800538      4.865189
  H     -12.364355      0.778379      6.300263
  H     -12.540860      2.084205      5.088810
  H      -9.951610      0.571503      6.960532
  H      -8.015561      0.002227      7.974375
  H      -5.947819      0.666264      9.116405
  H      -7.013959      7.171264      8.004881
  H      -8.398069      6.178132      7.466231
  H      -8.267382      5.162233      5.278888
  H      -6.903856      3.900231      3.603036
  H      -4.623403      5.948211      7.489443
  H      -9.190886      4.129404      7.631203
  H       3.189951     -3.746095      5.285273
  H       2.353522     -2.991645      6.674726
  H       2.278531     -4.761846      6.424457
  H       1.589512     -5.235662      4.045734
  H       0.986758     -6.061691      2.011813
  H      -0.753309     -6.334378      0.246690
  H      -3.485020     -2.702440      0.307288
  H      -5.149479     -2.876553      0.922027
  H      -6.310478     -0.811009      1.336299
  H      -6.279774      1.507681      2.289657
  H      -2.015153     -0.980007      1.883000
  H      -1.591195     -3.304025      4.110201
  H      -7.481888     -7.632962     14.079164
  H      -6.504775     -6.153035     13.844406
  H      -8.274557     -6.073922     13.700094
  H      -7.201921     -5.039999     11.687002
  H      -7.097479     -8.002043      9.428549
  H      -6.897492     -7.712038      6.947966
  H      -7.514924     -3.206502      5.363020
  H      -5.774205     -3.257924      5.525362
  H      -8.669756     -1.027144      4.953453
  H      -8.356434      1.387786      4.383204
  H      -4.484619     -1.177453      5.930581
  H      -7.032993     -3.705252      9.852806
  N      -2.749696      4.155245      2.783430
  N      -2.461447      4.762130      1.744423
  H      -2.141163      5.733008      1.928159
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.088123653841
  N      -3.173094      4.478641      5.549146
  Mo     -3.321082      2.998503      4.085070
  N      -4.110206      1.481616      5.471628
  C      -3.057026      0.822372      6.224612
  C      -2.055030      1.876551      6.637045
  N      -1.498037      2.579432      5.431306
  C      -0.922188      3.895567      5.844585
  C      -2.051430      4.781708      6.382783
  C      -0.460432      1.677797      4.801603
  C      -0.717642      1.513050      3.303991
  N      -2.131642      1.557676      3.150420
  H      -1.745978      5.842329      6.310194
  H      -2.244882      4.583900      7.455257
  H      -0.481026      4.345342      4.945192
  H      -0.127529      3.744377      6.595105
  H      -0.265232      0.573946      2.941515
  H      -0.253974      2.347468      2.743015
  H      -0.550152      0.694581      5.280388
  H       0.543379      2.070958      5.019744
  H      -3.448786      0.354215      7.147363
  H      -2.565840      0.010028      5.652043
  H      -2.578258      2.612235      7.256518
  H      -1.217583      1.456813      7.218693
  C     -11.747098      1.381810      5.568404
  C     -10.768977      2.268002      6.318844
  O     -10.811174      3.498220      6.270105
  N      -9.840343      1.560775      7.044402
  C      -8.711749      2.029736      7.739625
  C      -7.787852      1.070712      8.182496
  C      -6.625339      1.457473      8.835146
  C      -6.394621      2.808263      9.068217
  F      -5.225101      3.165546      9.658246
  C      -7.298351      3.792959      8.648422
  C      -7.035397      5.251601      8.862890
  O      -6.545244      5.680406      9.898516
  C      -7.330498      6.176558      7.673141
  C      -6.542571      5.664230      6.491175
  C      -7.182896      5.104683      5.370007
  C      -6.428003      4.391573      4.442510
  N      -5.104984      4.259214      4.561797
  C      -4.455369      4.855150      5.621281
  C      -5.155366      5.578811      6.602564
  C      -8.457740      3.385291      7.969183
  C       2.214512     -3.742921      5.933968
  C       0.968045     -3.544079      5.092492
  O       0.196539     -2.600622      5.251060
  N       0.788918     -4.519881      4.134518
  C      -0.222531     -4.626022      3.163076
  C       0.018571     -5.476480      2.068794
  C      -0.929269     -5.629093      1.063236
  C      -2.114304     -4.909166      1.144420
  F      -3.037905     -5.074016      0.158905
  C      -2.399275     -4.072231      2.225473
  C      -3.684105     -3.306316      2.348381
  O      -4.270696     -3.258373      3.420239
  C      -4.166394     -2.507917      1.131178
  C      -4.172000     -1.046068      1.521736
  C      -5.376248     -0.322310      1.610311
  C      -5.357150      0.956648      2.158191
  N      -4.231287      1.515525      2.609598
  C      -3.038200      0.824443      2.511750
  C      -2.976461     -0.451868      1.914396
  C      -1.444433     -3.946765      3.246955
  C      -7.378851     -6.698502     13.524833
  C      -7.276260     -7.047831     12.052044
  O      -7.279607     -8.205387     11.637913
  N      -7.178747     -5.942456     11.232597
  C      -7.071009     -5.879363      9.833285
  C      -7.034434     -7.018365      9.005658
  C      -6.926137     -6.858148      7.627863
  C      -6.853434     -5.587016      7.070649
  F      -6.752225     -5.510610      5.718159
  C      -6.885518     -4.428040      7.860910
  C      -6.809725     -3.004801      7.375731
  O      -6.861767     -2.091309      8.194267
  C      -6.666430     -2.739147      5.885541
  C      -6.577765     -1.281758      5.538100
  C      -7.692544     -0.569830      5.071321
  C      -7.507851      0.773482      4.745484
  N      -6.358886      1.434835      4.872391
  C      -5.269414      0.772473      5.352699
  C      -5.368672     -0.613561      5.670548
  C      -6.996536     -4.613864      9.247421
  H     -11.216289      0.758661      4.832418
  H     -12.279601      0.708950      6.256569
  H     -12.471621      2.015548      5.047979
  H      -9.873863      0.549304      6.943903
  H      -7.942984      0.010105      7.978963
  H      -5.891712      0.707860      9.134086
  H      -7.028491      7.188072      7.975740
  H      -8.405723      6.182104      7.442187
  H      -8.265723      5.156962      5.260920
  H      -6.895912      3.883792      3.599687
  H      -4.630480      5.961262      7.479245
  H      -9.172725      4.120627      7.613077
  H       3.119056     -3.708635      5.308324
  H       2.264460     -2.946301      6.682365
  H       2.193831     -4.718181      6.442206
  H       1.535522     -5.205215      4.054532
  H       0.962954     -6.021464      2.002649
  H      -0.757528     -6.295919      0.218206
  H      -3.509568     -2.681335      0.269283
  H      -5.180853     -2.842630      0.870507
  H      -6.318547     -0.765639      1.291073
  H      -6.269605      1.540111      2.272751
  H      -2.030272     -0.993763      1.880441
  H      -1.655146     -3.293182      4.090120
  H      -7.467567     -7.624738     14.100516
  H      -6.487170     -6.147846     13.859906
  H      -8.257007     -6.064684     13.718305
  H      -7.189204     -5.039363     11.699990
  H      -7.091683     -8.008485      9.449759
  H      -6.897038     -7.725691      6.967877
  H      -7.512591     -3.223471      5.371311
  H      -5.771495     -3.276186      5.529989
  H      -8.660256     -1.054657      4.928763
  H      -8.347963      1.357499      4.348145
  H      -4.485270     -1.185683      5.955521
  H      -7.021541     -3.710332      9.861528
  N      -2.731396      4.133754      2.803844
  N      -2.425428      4.743568      1.771355
  H      -2.115663      5.716281      1.964392
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.089069694597
  N      -3.172307      4.464158      5.560003
  Mo     -3.314808      2.977247      4.100696
  N      -4.117345      1.467112      5.483084
  C      -3.069721      0.811300      6.247170
  C      -2.068911      1.865520      6.662998
  N      -1.500517      2.562856      5.459007
  C      -0.924996      3.879472      5.871380
  C      -2.055854      4.769573      6.399222
  C      -0.459203      1.657799      4.839243
  C      -0.716254      1.470854      3.343950
  N      -2.130224      1.518202      3.190396
  H      -1.748544      5.829484      6.324059
  H      -2.256314      4.576370      7.471263
  H      -0.477107      4.324755      4.973137
  H      -0.135297      3.728839      6.627265
  H      -0.268791      0.524221      2.995211
  H      -0.247373      2.294786      2.771519
  H      -0.540680      0.681265      5.332755
  H       0.542079      2.061458      5.049098
  H      -3.468640      0.348018      7.169335
  H      -2.574624     -0.002722      5.680724
  H      -2.593863      2.604472      7.277030
  H      -1.236834      1.445486      7.252166
  C     -11.684639      1.328954      5.556669
  C     -10.724270      2.232831      6.308861
  O     -10.785424      3.462050      6.256062
  N      -9.790322      1.542325      7.043665
  C      -8.669980      2.030122      7.738981
  C      -7.735726      1.085321      8.191048
  C      -6.580302      1.490946      8.844964
  C      -6.367179      2.845759      9.070261
  F      -5.203694      3.220951      9.661496
  C      -7.281202      3.816243      8.641225
  C      -7.036117      5.279443      8.845099
  O      -6.555634      5.722377      9.879025
  C      -7.334939      6.191361      7.645495
  C      -6.543379      5.670085      6.469657
  C      -7.178717      5.103315      5.349125
  C      -6.419747      4.382477      4.431503
  N      -5.097630      4.247279      4.558805
  C      -4.452845      4.847610      5.618950
  C      -5.157188      5.582425      6.588996
  C      -8.433511      3.390173      7.960726
  C       2.151966     -3.678455      5.935281
  C       0.914189     -3.492753      5.078665
  O       0.137240     -2.550819      5.219932
  N       0.749059     -4.478114      4.127884
  C      -0.252235     -4.593954      3.146457
  C       0.008461     -5.437516      2.051357
  C      -0.928337     -5.596441      1.036318
  C      -2.121441     -4.888821      1.109560
  F      -3.034175     -5.057977      0.114555
  C      -2.425562     -4.060036      2.191348
  C      -3.719958     -3.309229      2.302167
  O      -4.326217     -3.280063      3.363303
  C      -4.183663     -2.495118      1.088368
  C      -4.176817     -1.038554      1.496068
  C      -5.374528     -0.303740      1.581994
  C      -5.347781      0.968521      2.146500
  N      -4.221358      1.507846      2.617009
  C      -3.034528      0.806186      2.524575
  C      -2.979541     -0.461897      1.909804
  C      -1.482415     -3.929218      3.222415
  C      -7.358157     -6.694856     13.541082
  C      -7.266290     -7.047256     12.068299
  O      -7.275399     -8.205453     11.656147
  N      -7.171062     -5.943597     11.246179
  C      -7.072323     -5.883365      9.846096
  C      -7.044962     -7.023958      9.020199
  C      -6.945358     -6.866586      7.641371
  C      -6.872172     -5.596574      7.081527
  F      -6.779563     -5.522412      5.728327
  C      -6.895226     -4.436250      7.869895
  C      -6.818393     -3.014532      7.381507
  O      -6.861718     -2.099579      8.198869
  C      -6.681367     -2.751492      5.890153
  C      -6.587550     -1.294870      5.539673
  C      -7.699039     -0.584293      5.062538
  C      -7.509823      0.757712      4.732108
  N      -6.361132      1.418411      4.864825
  C      -5.275448      0.757990      5.356278
  C      -5.379161     -0.627039      5.678763
  C      -6.997597     -4.619226      9.257453
  H     -11.140301      0.714429      4.823256
  H     -12.207179      0.647217      6.243729
  H     -12.418601      1.949228      5.033312
  H      -9.805890      0.530334      6.943445
  H      -7.876175      0.021493      7.993548
  H      -5.838755      0.752282      9.151078
  H      -7.037662      7.207028      7.938550
  H      -8.410026      6.191082      7.413507
  H      -8.260858      5.156242      5.234106
  H      -6.883743      3.869560      3.589535
  H      -4.636556      5.969707      7.466138
  H      -9.156263      4.114631      7.597848
  H       3.063148     -3.646328      5.319258
  H       2.190505     -2.874456      6.676415
  H       2.129625     -4.648841      6.452658
  H       1.500048     -5.159861      4.059598
  H       0.959748     -5.971071      1.992104
  H      -0.741644     -6.257609      0.190065
  H      -3.520813     -2.666293      0.230502
  H      -5.199097     -2.816141      0.814901
  H      -6.318184     -0.732328      1.247192
  H      -6.255519      1.559854      2.257724
  H      -2.038024     -1.012161      1.879811
  H      -1.708283     -3.281925      4.066441
  H      -7.447555     -7.619699     14.118904
  H      -6.461840     -6.147809     13.869601
  H      -8.231994     -6.056516     13.739085
  H      -7.176287     -5.039631     11.711977
  H      -7.102502     -8.013136      9.466337
  H      -6.923563     -7.735289      6.982661
  H      -7.532176     -3.232330      5.380549
  H      -5.791016     -3.293086      5.530108
  H      -8.666251     -1.068512      4.913942
  H      -8.345984      1.341344      4.325969
  H      -4.499384     -1.198945      5.975360
  H      -7.015745     -3.714584      9.870173
  N      -2.706865      4.107022      2.823857
  N      -2.381108      4.714452      1.795347
  H      -2.083206      5.689915      1.993945
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.090000840111
  N      -3.174309      4.452806      5.569319
  Mo     -3.313400      2.959072      4.115142
  N      -4.124204      1.455013      5.495153
  C      -3.080959      0.802928      6.268282
  C      -2.081186      1.857960      6.684553
  N      -1.504226      2.550313      5.481580
  C      -0.929079      3.867613      5.892208
  C      -2.060981      4.761697      6.411156
  C      -0.460080      1.643289      4.868192
  C      -0.721098      1.435372      3.375949
  N      -2.135676      1.482731      3.227063
  H      -1.752626      5.820959      6.331760
  H      -2.266074      4.573854      7.483317
  H      -0.476408      4.308791      4.994345
  H      -0.142934      3.718299      6.652040
  H      -0.277806      0.482242      3.039834
  H      -0.251075      2.249550      2.790521
  H      -0.531488      0.673141      5.375516
  H       0.539179      2.057240      5.066504
  H      -3.485276      0.344445      7.190466
  H      -2.582446     -0.012985      5.707733
  H      -2.606810      2.600672      7.293401
  H      -1.253739      1.437583      7.280055
  C     -11.612321      1.277527      5.545835
  C     -10.670446      2.196800      6.302342
  O     -10.750495      3.424808      6.247691
  N      -9.728109      1.521912      7.041152
  C      -8.616284      2.028320      7.736559
  C      -7.668998      1.098492      8.192591
  C      -6.521515      1.523375      8.848635
  C      -6.329489      2.881857      9.071325
  F      -5.172844      3.275799      9.664069
  C      -7.256798      3.837594      8.637548
  C      -7.031616      5.305575      8.833431
  O      -6.560873      5.760853      9.866032
  C      -7.338045      6.205373      7.625759
  C      -6.545375      5.676431      6.454345
  C      -7.178343      5.101181      5.337052
  C      -6.417009      4.373383      4.427201
  N      -5.095828      4.236937      4.559343
  C      -4.453323      4.842413      5.618061
  C      -5.159459      5.588298      6.577998
  C      -8.401020      3.392257      7.955748
  C       2.086612     -3.607819      5.941701
  C       0.858888     -3.437264      5.068118
  O       0.079326     -2.494033      5.185569
  N       0.705616     -4.437142      4.130694
  C      -0.284869     -4.564825      3.139380
  C      -0.006372     -5.405188      2.046456
  C      -0.932646     -5.571875      1.022680
  C      -2.132418     -4.874686      1.085765
  F      -3.034822     -5.048524      0.082092
  C      -2.453980     -4.050765      2.165979
  C      -3.756175     -3.311629      2.264616
  O      -4.382142     -3.302050      3.314181
  C      -4.203068     -2.484060      1.054135
  C      -4.186340     -1.032225      1.476949
  C      -5.378566     -0.288303      1.560328
  C      -5.345278      0.978858      2.137698
  N      -4.218599      1.501545      2.624736
  C      -3.037818      0.789941      2.538469
  C      -2.988156     -0.470727      1.908821
  C      -1.522190     -3.912808      3.205507
  C      -7.353746     -6.694293     13.549631
  C      -7.266418     -7.049369     12.077326
  O      -7.279463     -8.208206     11.667048
  N      -7.170386     -5.947481     11.253057
  C      -7.075016     -5.889886      9.852640
  C      -7.053678     -7.031858      9.028407
  C      -6.957617     -6.877042      7.649081
  C      -6.882031     -5.608054      7.087151
  F      -6.793430     -5.535919      5.733684
  C      -6.898982     -4.446450      7.873819
  C      -6.819919     -3.025859      7.382763
  O      -6.859021     -2.109392      8.199125
  C      -6.687800     -2.764424      5.890938
  C      -6.592239     -1.308245      5.538947
  C      -7.701208     -0.600264      5.051766
  C      -7.509027      0.740674      4.717099
  N      -6.361890      1.402261      4.856115
  C      -5.280282      0.744173      5.359711
  C      -5.385521     -0.639133      5.685259
  C      -6.997846     -4.626988      9.261917
  H     -11.055280      0.675042      4.811962
  H     -12.123287      0.584232      6.229973
  H     -12.356659      1.885361      5.022619
  H      -9.724092      0.510081      6.936989
  H      -7.792778      0.032150      7.997004
  H      -5.770087      0.796041      9.158214
  H      -7.046395      7.225666      7.908280
  H      -8.413537      6.197800      7.395755
  H      -8.260174      5.153243      5.219364
  H      -6.878608      3.854435      3.587578
  H      -4.640944      5.981252      7.453861
  H      -9.133285      4.104913      7.588631
  H       3.004764     -3.584040      5.335774
  H       2.115676     -2.792270      6.670496
  H       2.059414     -4.569967      6.473913
  H       1.459110     -5.117474      4.078158
  H       0.950679     -5.929046      1.995834
  H      -0.732320     -6.230202      0.177385
  H      -3.534505     -2.653760      0.200391
  H      -5.219112     -2.793078      0.769651
  H      -6.322996     -0.704564      1.212787
  H      -6.248375      1.578332      2.243983
  H      -2.050882     -1.028239      1.881473
  H      -1.762090     -3.268916      4.048353
  H      -7.446188     -7.617712     14.129195
  H      -6.454151     -6.150951     13.875251
  H      -8.224120     -6.051551     13.748454
  H      -7.172404     -5.042720     11.717303
  H      -7.113228     -8.020129      9.476155
  H      -6.940742     -7.746769      6.991648
  H      -7.541281     -3.243375      5.384289
  H      -5.800209     -3.308211      5.527390
  H      -8.666937     -1.085431      4.897361
  H      -8.341432      1.322816      4.301195
  H      -4.508681     -1.209096      5.993423
  H      -7.011661     -3.721472      9.873359
  N      -2.692316      4.081768      2.838504
  N      -2.350231      4.684238      1.811731
  H      -2.065168      5.663633      2.008864
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.090914890306
  N      -3.175170      4.438593      5.578397
  Mo     -3.308630      2.939299      4.127222
  N      -4.128426      1.438697      5.505866
  C      -3.089111      0.789532      6.286324
  C      -2.090507      1.845515      6.703715
  N      -1.505808      2.534793      5.502911
  C      -0.932143      3.852645      5.913381
  C      -2.065489      4.749864      6.423900
  C      -0.457978      1.627387      4.896143
  C      -0.721021      1.400910      3.406825
  N      -2.136232      1.447146      3.261415
  H      -1.755941      5.808569      6.342224
  H      -2.275857      4.565670      7.495727
  H      -0.474866      4.291070      5.016483
  H      -0.149604      3.704686      6.677189
  H      -0.280564      0.442002      3.083390
  H      -0.250513      2.206025      2.809446
  H      -0.520715      0.662900      5.414706
  H       0.538955      2.050739      5.085317
  H      -3.498354      0.334589      7.208065
  H      -2.586852     -0.027906      5.731069
  H      -2.617094      2.591203      7.308088
  H      -1.267119      1.424628      7.304590
  C     -11.566756      1.235346      5.562603
  C     -10.634164      2.167477      6.314438
  O     -10.735054      3.394156      6.263741
  N      -9.678075      1.506276      7.048085
  C      -8.570897      2.029415      7.738176
  C      -7.608470      1.114149      8.191949
  C      -6.466220      1.557480      8.845175
  C      -6.293929      2.918658      9.066039
  F      -5.140931      3.330559      9.654277
  C      -7.235894      3.859873      8.632622
  C      -7.028412      5.331629      8.820581
  O      -6.566222      5.799137      9.851372
  C      -7.340568      6.217199      7.603937
  C      -6.546380      5.679931      6.437425
  C      -7.176312      5.097609      5.322271
  C      -6.411990      4.363087      4.419883
  N      -5.091715      4.224817      4.557921
  C      -4.452243      4.834031      5.616210
  C      -5.160916      5.590332      6.566366
  C      -8.375261      3.396506      7.955340
  C       2.033500     -3.527339      5.938492
  C       0.815630     -3.373595      5.048381
  O       0.034624     -2.428408      5.139556
  N       0.672802     -4.390530      4.127978
  C      -0.306834     -4.532366      3.127504
  C      -0.009991     -5.369717      2.037488
  C      -0.925874     -5.546303      1.005651
  C      -2.132953     -4.861358      1.058251
  F      -3.024887     -5.040767      0.046189
  C      -2.472752     -4.042135      2.136396
  C      -3.783497     -3.315689      2.222477
  O      -4.428266     -3.325387      3.260620
  C      -4.213098     -2.473751      1.015952
  C      -4.187055     -1.026877      1.455048
  C      -5.374803     -0.275955      1.537466
  C      -5.336908      0.985226      2.127733
  N      -4.210749      1.492985      2.630764
  C      -3.034948      0.773142      2.549885
  C      -2.988525     -0.479303      1.903954
  C      -1.552268     -3.895057      3.183955
  C      -7.363728     -6.693166     13.561011
  C      -7.278779     -7.051007     12.089330
  O      -7.295071     -8.210591     11.681160
  N      -7.180473     -5.950925     11.262943
  C      -7.086206     -5.896148      9.862365
  C      -7.069579     -7.039685      9.040191
  C      -6.974575     -6.887940      7.660488
  C      -6.895505     -5.620253      7.096175
  F      -6.808040     -5.550439      5.742589
  C      -6.907659     -4.457105      7.880775
  C      -6.825046     -3.038346      7.386149
  O      -6.860143     -2.120056      8.200833
  C      -6.696458     -2.779741      5.893718
  C      -6.597796     -1.324002      5.538646
  C      -7.703463     -0.617057      5.042449
  C      -7.507118      0.722704      4.703574
  N      -6.360825      1.384258      4.847975
  C      -5.283004      0.726723      5.361710
  C      -5.391294     -0.655140      5.690304
  C      -7.005450     -4.634562      9.269373
  H     -11.007002      0.646554      4.819809
  H     -12.058157      0.529305      6.248059
  H     -12.327152      1.832349      5.050138
  H      -9.655825      0.495234      6.937384
  H      -7.716870      0.045870      7.997110
  H      -5.704337      0.840636      9.153234
  H      -7.054392      7.242287      7.874937
  H      -8.416515      6.202446      7.376249
  H      -8.257674      5.149556      5.201041
  H      -6.870607      3.839149      3.581705
  H      -4.645054      5.988268      7.441541
  H      -9.118598      4.097823      7.588387
  H       2.958185     -3.514482      5.342280
  H       2.054589     -2.698476      6.652367
  H       2.000694     -4.479483      6.488019
  H       1.428485     -5.069521      4.092497
  H       0.953411     -5.882447      1.995551
  H      -0.711272     -6.202040      0.161856
  H      -3.539341     -2.642091      0.165957
  H      -5.229863     -2.770217      0.721234
  H      -6.319480     -0.681484      1.178342
  H      -6.235908      1.591343      2.230466
  H      -2.054914     -1.042753      1.877432
  H      -1.806672     -3.254943      4.025214
  H      -7.460175     -7.615065     14.142292
  H      -6.461281     -6.153627     13.885040
  H      -8.230850     -6.045911     13.759285
  H      -7.179875     -5.045277     11.725468
  H      -7.131956     -8.026867      9.489926
  H      -6.961373     -7.758972      7.004735
  H      -7.552675     -3.256819      5.390018
  H      -5.811957     -3.327017      5.527701
  H      -8.668313     -1.102256      4.883601
  H      -8.335685      1.304206      4.279097
  H      -4.517930     -1.224538      6.009139
  H      -7.015765     -3.727965      9.879183
  N      -2.674170      4.053688      2.850056
  N      -2.315669      4.646244      1.822938
  H      -2.045474      5.631199      2.013124
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.091810309934
  N      -3.172542      4.422095      5.586916
  Mo     -3.302251      2.916776      4.140010
  N      -4.128879      1.420654      5.518898
  C      -3.093188      0.774455      6.306062
  C      -2.094839      1.831347      6.722541
  N      -1.503924      2.516451      5.522680
  C      -0.930930      3.835048      5.931421
  C      -2.064758      4.736102      6.434108
  C      -0.453580      1.608278      4.920959
  C      -0.721292      1.363778      3.434686
  N      -2.137433      1.408245      3.295745
  H      -1.753648      5.794005      6.348590
  H      -2.279012      4.556835      7.506035
  H      -0.469897      4.270027      5.034743
  H      -0.151315      3.689057      6.698584
  H      -0.283319      0.399498      3.123673
  H      -0.252261      2.160143      2.824618
  H      -0.507391      0.649240      5.450535
  H       0.541525      2.040196      5.099276
  H      -3.506471      0.323863      7.228210
  H      -2.588434     -0.045545      5.756667
  H      -2.622011      2.580663      7.322053
  H      -1.275058      1.410459      7.328377
  C     -11.526618      1.197198      5.581067
  C     -10.603261      2.139877      6.330828
  O     -10.722729      3.365142      6.284398
  N      -9.632600      1.490604      7.056108
  C      -8.529243      2.028353      7.741059
  C      -7.551980      1.126478      8.190490
  C      -6.415048      1.586520      8.841953
  C      -6.261999      2.949688      9.063228
  F      -5.113238      3.378088      9.648453
  C      -7.217450      3.877682      8.630859
  C      -7.023784      5.352701      8.811254
  O      -6.572106      5.830544      9.841784
  C      -7.338046      6.226126      7.586517
  C      -6.542305      5.681230      6.424716
  C      -7.170593      5.091603      5.312740
  C      -6.404887      4.350011      4.416843
  N      -5.085578      4.210320      4.559557
  C      -4.447664      4.823645      5.616342
  C      -5.157118      5.590699      6.557436
  C      -8.352124      3.398207      7.957725
  C       1.999511     -3.417440      5.908793
  C       0.787622     -3.286885      5.006964
  O       0.007313     -2.338403      5.066851
  N       0.649665     -4.328043      4.113536
  C      -0.323593     -4.491455      3.109805
  C      -0.011651     -5.329458      2.024938
  C      -0.921198     -5.521963      0.989972
  C      -2.136443     -4.851580      1.034381
  F      -3.021489     -5.041816      0.018325
  C      -2.491693     -4.034185      2.108907
  C      -3.811051     -3.321298      2.185117
  O      -4.470372     -3.348881      3.213620
  C      -4.227456     -2.466722      0.983327
  C      -4.191657     -1.024215      1.437725
  C      -5.374506     -0.265890      1.521029
  C      -5.330857      0.989262      2.123095
  N      -4.204333      1.482229      2.640428
  C      -3.034102      0.753176      2.563156
  C      -2.991891     -0.490801      1.900800
  C      -1.578401     -3.872171      3.160022
  C      -7.410336     -6.687762     13.574652
  C      -7.314753     -7.050146     12.104824
  O      -7.326819     -8.211125     11.700422
  N      -7.211947     -5.952736     11.275543
  C      -7.108025     -5.902404      9.875492
  C      -7.085643     -7.048555      9.057171
  C      -6.981514     -6.901370      7.677688
  C      -6.899104     -5.635545      7.109820
  F      -6.802596     -5.569991      5.756715
  C      -6.916750     -4.469749      7.890640
  C      -6.831995     -3.052760      7.391499
  O      -6.870999     -2.131712      8.203032
  C      -6.696717     -2.798502      5.899302
  C      -6.595618     -1.343891      5.540217
  C      -7.697246     -0.639496      5.032324
  C      -7.498611      0.698932      4.689028
  N      -6.354399      1.362047      4.840082
  C      -5.280948      0.706462      5.366248
  C      -5.390452     -0.673565      5.699398
  C      -7.023561     -4.642638      9.279145
  H     -10.964798      0.623626      4.828019
  H     -11.998895      0.477482      6.265728
  H     -12.302174      1.784809      5.080577
  H      -9.593557      0.480815      6.937487
  H      -7.645870      0.056790      7.993836
  H      -5.642347      0.880601      9.148310
  H      -7.056329      7.255066      7.847889
  H      -8.414120      6.205354      7.359577
  H      -8.251731      5.143179      5.189480
  H      -6.861816      3.820986      3.580953
  H      -4.642825      5.993952      7.431092
  H      -9.105745      4.088951      7.591573
  H       2.927903     -3.421713      5.318255
  H       2.017252     -2.569675      6.600204
  H       1.962251     -4.354397      6.483501
  H       1.407419     -5.005455      4.096441
  H       0.958916     -5.828844      1.988847
  H      -0.694413     -6.177718      0.149377
  H      -3.550286     -2.633552      0.135753
  H      -5.245384     -2.751447      0.681608
  H      -6.319846     -0.660909      1.152185
  H      -6.225003      1.603114      2.223019
  H      -2.062126     -1.060226      1.872181
  H      -1.845408     -3.233678      3.998472
  H      -7.511995     -7.607683     14.158141
  H      -6.509602     -6.148272     13.903508
  H      -8.278140     -6.038934     13.764571
  H      -7.215731     -5.045556     11.735029
  H      -7.150821     -8.034231      9.509788
  H      -6.963788     -7.774588      7.024972
  H      -7.551585     -3.275985      5.393698
  H      -5.811899     -3.348077      5.537411
  H      -8.660293     -1.126330      4.867981
  H      -8.323710      1.277925      4.254456
  H      -4.519704     -1.240187      6.030038
  H      -7.038330     -3.734135      9.885951
  N      -2.656527      4.019642      2.859128
  N      -2.282899      4.598921      1.829710
  H      -2.026071      5.589501      2.007187
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.092663251059
  N      -3.168697      4.406724      5.588422
  Mo     -3.297169      2.895790      4.145883
  N      -4.124816      1.402387      5.528498
  C      -3.088309      0.760222      6.317607
  C      -2.089700      1.819203      6.729988
  N      -1.498802      2.501450      5.528817
  C      -0.926841      3.821587      5.933898
  C      -2.060425      4.724095      6.433861
  C      -0.446481      1.594493      4.928918
  C      -0.722708      1.332357      3.446723
  N      -2.140374      1.372334      3.318336
  H      -1.749302      5.781699      6.344830
  H      -2.274708      4.548216      7.506329
  H      -0.466496      4.254246      5.035744
  H      -0.146865      3.678794      6.701329
  H      -0.285903      0.363828      3.147153
  H      -0.258838      2.121060      2.822979
  H      -0.488643      0.640663      5.468631
  H       0.546509      2.036057      5.094284
  H      -3.500890      0.313593      7.242163
  H      -2.582691     -0.061851      5.771930
  H      -2.616905      2.570476      7.327230
  H      -1.270077      1.399768      7.337050
  C     -11.496065      1.164559      5.617528
  C     -10.577974      2.117024      6.361366
  O     -10.713549      3.340883      6.317899
  N      -9.593165      1.478578      7.077103
  C      -8.491501      2.028669      7.755037
  C      -7.501670      1.138321      8.200415
  C      -6.367042      1.612893      8.845821
  C      -6.228165      2.977744      9.064257
  F      -5.080937      3.420221      9.642652
  C      -7.195599      3.894134      8.634402
  C      -7.014010      5.371799      8.807542
  O      -6.568335      5.859454      9.836105
  C      -7.330148      6.232755      7.575051
  C      -6.535588      5.679668      6.416250
  C      -7.164890      5.083486      5.308384
  C      -6.400009      4.335438      4.416566
  N      -5.080818      4.195138      4.560315
  C      -4.442042      4.812514      5.614227
  C      -5.150466      5.588580      6.549170
  C      -8.328234      3.401007      7.968434
  C       1.976398     -3.295339      5.878381
  C       0.770473     -3.190088      4.965293
  O      -0.008986     -2.239079      4.991734
  N       0.636960     -4.257109      4.102372
  C      -0.329634     -4.444573      3.095916
  C      -0.000131     -5.281114      2.015506
  C      -0.902877     -5.492051      0.977883
  C      -2.128288     -4.840422      1.015026
  F      -3.005534     -5.043203     -0.005214
  C      -2.501404     -4.026908      2.086419
  C      -3.830824     -3.331050      2.152233
  O      -4.504802     -3.378489      3.170526
  C      -4.236829     -2.467715      0.953084
  C      -4.193735     -1.028485      1.419202
  C      -5.373595     -0.265884      1.503703
  C      -5.326776      0.984797      2.113202
  N      -4.200649      1.467672      2.641094
  C      -3.034608      0.731997      2.568319
  C      -2.993433     -0.504799      1.892564
  C      -1.595699     -3.847932      3.141013
  C      -7.490761     -6.690393     13.584821
  C      -7.376996     -7.055890     12.117021
  O      -7.383642     -8.217789     11.715075
  N      -7.264185     -5.960163     11.286717
  C      -7.143265     -5.912805      9.887925
  C      -7.112222     -7.060752      9.072427
  C      -6.992019     -6.916796      7.693883
  C      -6.902268     -5.652355      7.124194
  F      -6.790267     -5.589737      5.772151
  C      -6.927824     -4.484778      7.902289
  C      -6.837123     -3.069340      7.400334
  O      -6.884768     -2.146046      8.208715
  C      -6.692074     -2.818840      5.908460
  C      -6.589387     -1.365060      5.546088
  C      -7.688434     -0.662667      5.030828
  C      -7.489652      0.675176      4.685326
  N      -6.346890      1.339985      4.839892
  C      -5.275029      0.686089      5.372656
  C      -5.385278     -0.693190      5.709969
  C      -7.050730     -4.654291      9.289916
  H     -10.935662      0.604264      4.853456
  H     -11.948727      0.433284      6.303217
  H     -12.286554      1.743534      5.130393
  H      -9.541476      0.469836      6.953546
  H      -7.585296      0.067223      8.005219
  H      -5.585031      0.916534      9.150265
  H      -7.051012      7.265163      7.825823
  H      -8.406911      6.206835      7.351381
  H      -8.246163      5.134732      5.185658
  H      -6.857492      3.801815      3.583890
  H      -4.635621      5.997197      7.420058
  H      -9.091236      4.082690      7.604336
  H       2.908420     -3.317981      5.293953
  H       1.991301     -2.427934      6.545117
  H       1.934470     -4.215266      6.479702
  H       1.397357     -4.931829      4.104669
  H       0.979061     -5.763754      1.984130
  H      -0.661913     -6.146366      0.140049
  H      -3.556530     -2.633676      0.107738
  H      -5.255642     -2.743062      0.646079
  H      -6.319005     -0.654356      1.127986
  H      -6.217279      1.604125      2.210983
  H      -2.065839     -1.077379      1.861363
  H      -1.877673     -3.213536      3.977395
  H      -7.601576     -7.608943     14.168841
  H      -6.593119     -6.152063     13.923993
  H      -8.359618     -6.039454     13.762473
  H      -7.273917     -5.051956     11.744130
  H      -7.183632     -8.045339      9.526599
  H      -6.967547     -7.791585      7.043432
  H      -7.544617     -3.297274      5.399544
  H      -5.805891     -3.369950      5.552249
  H      -8.650261     -1.151187      4.863820
  H      -8.313716      1.252016      4.245812
  H      -4.515957     -1.257459      6.048170
  H      -7.071976     -3.744383      9.894458
  N      -2.644395      3.986446      2.857964
  N      -2.259283      4.547638      1.823022
  H      -2.017845      5.545230      1.981737
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.093479527189
  N      -3.164257      4.400375      5.583284
  Mo     -3.292459      2.884766      4.145508
  N      -4.120519      1.394203      5.529377
  C      -3.082964      0.755384      6.319593
  C      -2.083717      1.815648      6.728002
  N      -1.493329      2.495508      5.525125
  C      -0.921602      3.816915      5.927423
  C      -2.054405      4.720798      6.425891
  C      -0.439764      1.589462      4.924511
  C      -0.726142      1.312128      3.446541
  N      -2.145179      1.347462      3.332432
  H      -1.743188      5.778043      6.333068
  H      -2.267559      4.548502      7.499133
  H      -0.461692      4.247366      5.028045
  H      -0.141239      3.676253      6.694882
  H      -0.290374      0.340413      3.156192
  H      -0.268661      2.094591      2.810322
  H      -0.470655      0.639556      5.472414
  H       0.551319      2.039571      5.076947
  H      -3.494193      0.312342      7.246703
  H      -2.577921     -0.068463      5.776815
  H      -2.611499      2.568298      7.323128
  H      -1.263886      1.398288      7.336053
  C     -11.451927      1.112848      5.644110
  C     -10.545024      2.079080      6.383993
  O     -10.701050      3.300596      6.342726
  N      -9.546655      1.455700      7.093891
  C      -8.450205      2.021801      7.767074
  C      -7.447855      1.145138      8.211914
  C      -6.318290      1.636157      8.853878
  C      -6.196402      3.003243      9.068184
  F      -5.053442      3.461635      9.642855
  C      -7.175569      3.906491      8.636587
  C      -7.006838      5.387227      8.800071
  O      -6.572156      5.885270      9.828255
  C      -7.324080      6.238580      7.561125
  C      -6.528929      5.681092      6.405081
  C      -7.158838      5.078731      5.300950
  C      -6.394801      4.326522      4.412102
  N      -5.075829      4.187437      4.556678
  C      -4.436564      4.809244      5.607653
  C      -5.143804      5.591853      6.537974
  C      -8.303673      3.397273      7.975226
  C       1.903719     -3.247259      5.914689
  C       0.713374     -3.143639      4.981277
  O      -0.060972     -2.188447      4.986176
  N       0.586219     -4.218596      4.127908
  C      -0.364251     -4.406673      3.105766
  C      -0.010883     -5.230181      2.023271
  C      -0.897705     -5.444086      0.972846
  C      -2.130845     -4.807236      0.999266
  F      -2.992238     -5.011072     -0.034008
  C      -2.527731     -4.006200      2.071431
  C      -3.867191     -3.327598      2.120810
  O      -4.560703     -3.397066      3.124343
  C      -4.258986     -2.454550      0.923850
  C      -4.206105     -1.018847      1.401405
  C      -5.381511     -0.249712      1.491150
  C      -5.328253      0.995188      2.110779
  N      -4.200088      1.465944      2.645319
  C      -3.039574      0.722614      2.569340
  C      -3.003158     -0.506909      1.880694
  C      -1.637784     -3.824500      3.139545
  C      -7.538538     -6.693716     13.584585
  C      -7.404826     -7.061912     12.119136
  O      -7.398575     -8.224700     11.720092
  N      -7.289507     -5.967398     11.287637
  C      -7.152495     -5.922466      9.890262
  C      -7.106227     -7.071951      9.077750
  C      -6.971307     -6.930263      7.700338
  C      -6.881966     -5.666675      7.128816
  F      -6.755161     -5.606742      5.777987
  C      -6.922259     -4.497596      7.904043
  C      -6.834057     -3.082318      7.400518
  O      -6.890473     -2.157758      8.206755
  C      -6.677097     -2.833850      5.909696
  C      -6.576027     -1.380921      5.545494
  C      -7.674566     -0.682899      5.024110
  C      -7.479450      0.654430      4.675966
  N      -6.339275      1.323244      4.832586
  C      -5.267490      0.673981      5.371100
  C      -5.374792     -0.704662      5.713244
  C      -7.059645     -4.664783      9.290546
  H     -10.888007      0.568108      4.871420
  H     -11.883914      0.368872      6.329386
  H     -12.257741      1.679373      5.167552
  H      -9.479474      0.448011      6.968485
  H      -7.519456      0.072345      8.019760
  H      -5.525533      0.952913      9.160269
  H      -7.048974      7.273530      7.805569
  H      -8.400867      6.206674      7.337769
  H      -8.240291      5.128502      5.178984
  H      -6.852734      3.788813      3.582380
  H      -4.628573      6.005347      7.406302
  H      -9.075633      4.067947      7.609752
  H       2.844794     -3.280877      5.345523
  H       1.913516     -2.373953      6.573764
  H       1.846802     -4.161412      6.523497
  H       1.344545     -4.895462      4.145867
  H       0.973954     -5.701543      2.000635
  H      -0.638221     -6.089482      0.133662
  H      -3.574178     -2.620114      0.082184
  H      -5.278562     -2.717910      0.609726
  H      -6.328425     -0.630117      1.111028
  H      -6.213927      1.621186      2.210859
  H      -2.078337     -1.083268      1.842888
  H      -1.939076     -3.200818      3.977828
  H      -7.652112     -7.611560     14.169165
  H      -6.647669     -6.150483     13.933580
  H      -8.412501     -6.046507     13.750216
  H      -7.310793     -5.058244     11.742766
  H      -7.177708     -8.055861      9.533321
  H      -6.934996     -7.806328      7.052205
  H      -7.525312     -3.315089      5.396047
  H      -5.787912     -3.384099      5.560150
  H      -8.634263     -1.175459      4.855214
  H      -8.304312      1.226617      4.232007
  H      -4.504740     -1.263430      6.058392
  H      -7.092413     -3.753671      9.892713
  N      -2.632308      3.963910      2.852155
  N      -2.236179      4.509789      1.812845
  H      -2.008174      5.512668      1.954612
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.094292037007
  N      -3.162702      4.395444      5.576386
  Mo     -3.292499      2.876953      4.141968
  N      -4.114962      1.386704      5.528753
  C      -3.072899      0.752232      6.316882
  C      -2.073475      1.814689      6.719385
  N      -1.488364      2.493943      5.513632
  C      -0.917609      3.817013      5.912550
  C      -2.049857      4.719649      6.413780
  C      -0.434125      1.590602      4.909192
  C      -0.733330      1.300808      3.435990
  N      -2.154181      1.328013      3.337908
  H      -1.740726      5.777272      6.317991
  H      -2.258977      4.548883      7.488040
  H      -0.461543      4.246920      5.010996
  H      -0.134347      3.678824      6.677536
  H      -0.296489      0.328160      3.150613
  H      -0.285699      2.080066      2.789001
  H      -0.452023      0.643777      5.463111
  H       0.554696      2.049946      5.047640
  H      -3.479354      0.312033      7.247603
  H      -2.568628     -0.072342      5.774820
  H      -2.600860      2.567165      7.315211
  H      -1.250929      1.399646      7.325252
  C     -11.404777      1.066741      5.678643
  C     -10.508411      2.044394      6.416600
  O     -10.682308      3.263676      6.378651
  N      -9.496301      1.434133      7.118024
  C      -8.404168      2.014275      7.786043
  C      -7.390660      1.149806      8.229387
  C      -6.264550      1.655411      8.866020
  C      -6.156828      3.024519      9.076028
  F      -5.016598      3.496969      9.644864
  C      -7.147368      3.915618      8.645572
  C      -6.993685      5.399007      8.802395
  O      -6.566913      5.906554      9.829163
  C      -7.317470      6.240529      7.558456
  C      -6.525079      5.678861      6.402650
  C      -7.158020      5.071337      5.303026
  C      -6.396100      4.316831      4.414427
  N      -5.076513      4.179859      4.555916
  C      -4.434634      4.805240      5.603269
  C      -5.139517      5.591921      6.531948
  C      -8.272351      3.392132      7.989896
  C       1.823340     -3.191552      5.957496
  C       0.653711     -3.094356      4.997645
  O      -0.113344     -2.133407      4.969921
  N       0.535183     -4.182384      4.159821
  C      -0.394273     -4.373029      3.118478
  C      -0.016441     -5.189361      2.039050
  C      -0.885393     -5.408374      0.974642
  C      -2.124375     -4.782202      0.984421
  F      -2.969034     -4.992328     -0.061287
  C      -2.543943     -3.986377      2.051927
  C      -3.891104     -3.321875      2.082414
  O      -4.601696     -3.407331      3.072282
  C      -4.270735     -2.443097      0.885630
  C      -4.214198     -1.010761      1.373079
  C      -5.388166     -0.239869      1.466723
  C      -5.333256      1.000618      2.094807
  N      -4.205165      1.463547      2.636720
  C      -3.047463      0.716568      2.560800
  C      -3.011134     -0.505757      1.859916
  C      -1.672084     -3.800573      3.134042
  C      -7.605600     -6.697571     13.582552
  C      -7.446292     -7.068414     12.120238
  O      -7.425079     -8.232058     11.724247
  N      -7.326064     -5.974999     11.287861
  C      -7.168089     -5.932500      9.892594
  C      -7.103637     -7.083575      9.083490
  C      -6.949154     -6.944217      7.707816
  C      -6.858403     -5.681441      7.134654
  F      -6.711887     -5.623878      5.785718
  C      -6.916201     -4.510974      7.906532
  C      -6.828559     -3.096267      7.401269
  O      -6.898314     -2.170256      8.204778
  C      -6.657637     -2.849986      5.911400
  C      -6.560167     -1.397302      5.545881
  C      -7.659901     -0.703870      5.020719
  C      -7.469910      0.634014      4.672597
  N      -6.332454      1.307220      4.830904
  C      -5.258852      0.662487      5.371185
  C      -5.362289     -0.716153      5.716329
  C      -7.072943     -4.675727      9.291285
  H     -10.837947      0.539067      4.896221
  H     -11.816320      0.309221      6.361634
  H     -12.225259      1.622035      5.213950
  H      -9.415295      0.427700      6.989910
  H      -7.452833      0.075530      8.041436
  H      -5.462465      0.983627      9.173126
  H      -7.046606      7.278499      7.794576
  H      -8.395247      6.201463      7.340234
  H      -8.239976      5.119259      5.184435
  H      -6.856132      3.775648      3.588107
  H      -4.622148      6.009881      7.396891
  H      -9.053173      4.053096      7.625088
  H       2.775867     -3.241327      5.408839
  H       1.826553     -2.308001      6.602892
  H       1.746712     -4.095494      6.579294
  H       1.288830     -4.863484      4.201488
  H       0.972444     -5.652659      2.030277
  H      -0.607784     -6.049998      0.138344
  H      -3.580663     -2.606648      0.048005
  H      -5.289750     -2.699385      0.564445
  H      -6.334863     -0.616004      1.081726
  H      -6.216730      1.629712      2.195989
  H      -2.087172     -1.083033      1.818072
  H      -1.992385     -3.182555      3.969813
  H      -7.723624     -7.614778     14.167309
  H      -6.723250     -6.148912     13.944532
  H      -8.485453     -6.054583     13.732841
  H      -7.360962     -5.064944     11.740379
  H      -7.176701     -8.066833      9.540294
  H      -6.898578     -7.821567      7.062339
  H      -7.499675     -3.335507      5.391397
  H      -5.763768     -3.397677      5.570388
  H      -8.617143     -1.200518      4.850118
  H      -8.296915      1.202338      4.227676
  H      -4.490989     -1.269735      6.066577
  H      -7.119265     -3.763349      9.890718
  N      -2.628509      3.945111      2.841626
  N      -2.223696      4.471764      1.795500
  H      -2.010924      5.480661      1.916435
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.095081080237
  N      -3.160969      4.391601      5.568683
  Mo     -3.291418      2.870168      4.137831
  N      -4.110306      1.380770      5.527092
  C      -3.064793      0.750015      6.313614
  C      -2.065325      1.814098      6.711454
  N      -1.484019      2.492615      5.503413
  C      -0.913882      3.817053      5.899422
  C      -2.045847      4.719387      6.401768
  C      -0.429476      1.590507      4.896505
  C      -0.738984      1.289878      3.427660
  N      -2.161136      1.309643      3.343346
  H      -1.738407      5.777219      6.302825
  H      -2.251849      4.550704      7.476966
  H      -0.460024      4.245921      4.996285
  H      -0.128802      3.680581      6.662859
  H      -0.301242      0.316686      3.145757
  H      -0.299799      2.066577      2.771965
  H      -0.437711      0.646461      5.455494
  H       0.557380      2.057094      5.023630
  H      -3.467655      0.311851      7.246915
  H      -2.561525     -0.074559      5.771481
  H      -2.592156      2.566699      7.307606
  H      -1.240792      1.400863      7.315823
  C     -11.350357      1.012581      5.707452
  C     -10.466911      2.002585      6.444559
  O     -10.661231      3.218946      6.411727
  N      -9.440810      1.407147      7.138048
  C      -8.354907      2.003145      7.801836
  C      -7.330333      1.152070      8.245584
  C      -6.209411      1.673385      8.878438
  C      -6.117384      3.044580      9.083407
  F      -4.981630      3.532228      9.648405
  C      -7.118999      3.922243      8.651984
  C      -6.982389      5.408027      8.802101
  O      -6.563168      5.924962      9.827125
  C      -7.313106      6.239986      7.553344
  C      -6.522886      5.675001      6.397740
  C      -7.157584      5.062903      5.301647
  C      -6.396375      4.307183      4.413574
  N      -5.076361      4.172576      4.552888
  C      -4.433066      4.801363      5.597242
  C      -5.136911      5.590705      6.524409
  C      -8.239337      3.383184      8.000694
  C       1.727502     -3.151774      6.013265
  C       0.581245     -3.054791      5.025867
  O      -0.175639     -2.087072      4.968970
  N       0.470819     -4.151274      4.197961
  C      -0.435921     -4.339498      3.135557
  C      -0.032106     -5.146586      2.058839
  C      -0.879666     -5.365525      0.977245
  C      -2.123070     -4.747900      0.968263
  F      -2.947353     -4.960319     -0.093205
  C      -2.567501     -3.959851      2.031558
  C      -3.921961     -3.309412      2.039559
  O      -4.652200     -3.410732      3.013371
  C      -4.286334     -2.423072      0.843725
  C      -4.224235     -0.995370      1.343319
  C      -5.395743     -0.221459      1.443920
  C      -5.337101      1.012943      2.084124
  N      -4.207871      1.465107      2.632690
  C      -3.053769      0.714103      2.552363
  C      -3.020141     -0.499788      1.837387
  C      -1.716702     -3.774278      3.130440
  C      -7.661283     -6.696713     13.580784
  C      -7.477382     -7.071039     12.122228
  O      -7.439985     -8.235706     11.730511
  N      -7.354403     -5.979327     11.287934
  C      -7.176643     -5.940198      9.894959
  C      -7.093764     -7.093358      9.090391
  C      -6.920684     -6.957235      7.716582
  C      -6.829662     -5.695641      7.140742
  F      -6.664329     -5.641125      5.793891
  C      -6.905191     -4.523347      7.908084
  C      -6.818392     -3.109762      7.399832
  O      -6.902617     -2.181849      8.199796
  C      -6.634955     -2.866584      5.910734
  C      -6.542673     -1.414064      5.543037
  C      -7.645012     -0.726213      5.015096
  C      -7.461045      0.612784      4.667887
  N      -6.327055      1.291427      4.828293
  C      -5.250704      0.651888      5.369116
  C      -5.348724     -0.727152      5.715381
  C      -7.080480     -4.684815      9.291026
  H     -10.779214      0.504424      4.915320
  H     -11.739474      0.240322      6.387009
  H     -12.186396      1.554607      5.254954
  H      -9.344081      0.402289      7.007412
  H      -7.382229      0.076337      8.062694
  H      -5.398297      1.013883      9.187968
  H      -7.046887      7.280746      7.782215
  H      -8.391653      6.194199      7.339768
  H      -8.239846      5.108879      5.185353
  H      -6.857391      3.762775      3.589900
  H      -4.618360      6.012782      7.386624
  H      -9.028845      4.033447      7.635119
  H       2.691862     -3.216077      5.487250
  H       1.724403     -2.261399      6.649254
  H       1.628280     -4.048220      6.642637
  H       1.217914     -4.837871      4.261736
  H       0.960012     -5.602873      2.065660
  H      -0.582403     -6.000545      0.142707
  H      -3.590461     -2.584898      0.010661
  H      -5.304725     -2.670242      0.513964
  H      -6.343123     -0.591024      1.054367
  H      -6.217884      1.645145      2.189624
  H      -2.097928     -1.079384      1.790346
  H      -2.056273     -3.162197      3.963077
  H      -7.781824     -7.612933     14.166583
  H      -6.788118     -6.141051     13.954173
  H      -8.547519     -6.059193     13.715999
  H      -7.403593     -5.068141     11.736836
  H      -7.167409     -8.075650      9.549161
  H      -6.855670     -7.836206      7.074619
  H      -7.469922     -3.357952      5.384721
  H      -5.735770     -3.410650      5.578649
  H      -8.599266     -1.227598      4.842257
  H      -8.290587      1.177200      4.222744
  H      -4.475555     -1.275336      6.069971
  H      -7.140362     -3.770879      9.886864
  N      -2.620585      3.926931      2.831323
  N      -2.205446      4.432582      1.778353
  H      -2.004672      5.446180      1.878719
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.095841916033
  N      -3.160023      4.393216      5.555893
  Mo     -3.293333      2.869805      4.128393
  N      -4.105685      1.380072      5.520393
  C      -3.055724      0.752749      6.303949
  C      -2.056186      1.818739      6.696273
  N      -1.480543      2.497031      5.485553
  C      -0.910507      3.822454      5.878333
  C      -2.041670      4.724312      6.383396
  C      -0.426868      1.596582      4.874221
  C      -0.747848      1.287940      3.409827
  N      -2.171310      1.297940      3.340398
  H      -1.736279      5.782398      6.281104
  H      -2.243143      4.557342      7.459722
  H      -0.459905      4.250729      4.973293
  H      -0.122728      3.687265      6.639187
  H      -0.307946      0.315662      3.128394
  H      -0.319430      2.064048      2.746480
  H      -0.426124      0.654545      5.436625
  H       0.558363      2.069319      4.990222
  H      -3.454088      0.315555      7.239606
  H      -2.553836     -0.071264      5.760500
  H      -2.581582      2.571468      7.293598
  H      -1.228900      1.407065      7.297953
  C     -11.313528      0.972513      5.755972
  C     -10.436343      1.972150      6.487447
  O     -10.649429      3.185617      6.463299
  N      -9.392582      1.389297      7.164979
  C      -8.309026      1.998750      7.820077
  C      -7.272854      1.159108      8.258887
  C      -6.154368      1.693434      8.885064
  C      -6.075714      3.066101      9.087343
  F      -4.942537      3.566825      9.646098
  C      -7.088254      3.932079      8.659261
  C      -6.966882      5.419572      8.804284
  O      -6.553224      5.944663      9.827313
  C      -7.307300      6.242277      7.551999
  C      -6.520947      5.674147      6.395318
  C      -7.159128      5.058107      5.303559
  C      -6.399837      4.301982      4.414020
  N      -5.079028      4.170187      4.548296
  C      -4.432573      4.801879      5.588930
  C      -5.134215      5.592340      6.516767
  C      -8.206737      3.380145      8.015449
  C       1.607419     -3.140957      6.106773
  C       0.492658     -3.036906      5.084887
  O      -0.250653     -2.060908      4.998972
  N       0.392382     -4.138047      4.261861
  C      -0.485527     -4.318460      3.173406
  C      -0.052001     -5.115517      2.101056
  C      -0.871958     -5.329158      0.997331
  C      -2.117426     -4.716320      0.963212
  F      -2.914822     -4.926273     -0.119173
  C      -2.590583     -3.936723      2.020440
  C      -3.950363     -3.297419      1.999933
  O      -4.703495     -3.413388      2.954579
  C      -4.295672     -2.406398      0.802008
  C      -4.231835     -0.982017      1.310606
  C      -5.402481     -0.207294      1.415214
  C      -5.343133      1.022616      2.064525
  N      -4.214402      1.467957      2.619540
  C      -3.062520      0.715162      2.537585
  C      -3.028472     -0.492128      1.811977
  C      -1.766881     -3.756092      3.140710
  C      -7.696660     -6.708258     13.565207
  C      -7.487267     -7.082486     12.110105
  O      -7.427861     -8.247188     11.721151
  N      -7.367920     -5.990623     11.275415
  C      -7.171284     -5.951725      9.885010
  C      -7.065039     -7.105221      9.083545
  C      -6.874601     -6.969413      7.712036
  C      -6.789379     -5.707791      7.135297
  F      -6.605835     -5.653468      5.790837
  C      -6.887932     -4.535206      7.899523
  C      -6.808771     -3.121788      7.389849
  O      -6.906766     -2.193532      8.187986
  C      -6.610462     -2.879256      5.902350
  C      -6.525070     -1.426282      5.534399
  C      -7.630498     -0.743942      5.005082
  C      -7.452405      0.596431      4.659472
  N      -6.321957      1.280588      4.821758
  C      -5.242683      0.645846      5.362300
  C      -5.335021     -0.733627      5.708639
  C      -7.080199     -4.696385      9.280294
  H     -10.745101      0.484585      4.949369
  H     -11.675912      0.185474      6.433294
  H     -12.167323      1.502566      5.322847
  H      -9.282366      0.386299      7.029834
  H      -7.317211      0.082477      8.079127
  H      -5.334293      1.044476      9.193136
  H      -7.045541      7.285879      7.773029
  H      -8.386938      6.189609      7.345231
  H      -8.241880      5.102286      5.191420
  H      -6.863064      3.754992      3.593317
  H      -4.613104      6.018192      7.375557
  H      -9.005238      4.021401      7.653315
  H       2.586303     -3.219507      5.610377
  H       1.595889     -2.246900      6.737521
  H       1.478736     -4.032482      6.737763
  H       1.129811     -4.832384      4.349829
  H       0.941478     -5.567968      2.128763
  H      -0.552185     -5.956426      0.165298
  H      -3.590821     -2.568095     -0.023518
  H      -5.311762     -2.646645      0.460596
  H      -6.349454     -0.572836      1.020954
  H      -6.222651      1.656217      2.171711
  H      -2.106993     -1.072569      1.762167
  H      -2.128162     -3.149967      3.968652
  H      -7.814366     -7.625025     14.150731
  H      -6.835609     -6.141590     13.950017
  H      -8.592334     -6.081313     13.686904
  H      -7.435784     -5.079405     11.721810
  H      -7.134411     -8.087551      9.542884
  H      -6.791314     -7.848622      7.072509
  H      -7.435987     -3.377453      5.367919
  H      -5.704007     -3.417288      5.580719
  H      -8.581734     -1.250026      4.829896
  H      -8.284353      1.157372      4.214481
  H      -4.460170     -1.276828      6.066514
  H      -7.157604     -3.782213      9.873722
  N      -2.616825      3.913344      2.814152
  N      -2.192647      4.395164      1.753114
  H      -2.001826      5.412678      1.830381
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.096565277698
  N      -3.156141      4.393582      5.543885
  Mo     -3.290906      2.865720      4.122108
  N      -4.098436      1.378838      5.518450
  C      -3.045501      0.755366      6.301586
  C      -2.046213      1.823639      6.687658
  N      -1.474520      2.499326      5.473598
  C      -0.904725      3.826280      5.861679
  C      -2.035434      4.729082      6.366561
  C      -0.421693      1.598763      4.860129
  C      -0.752552      1.280422      3.400149
  N      -2.177050      1.281969      3.344070
  H      -1.731715      5.787110      6.259289
  H      -2.233435      4.565832      7.444107
  H      -0.456077      4.252349      4.954643
  H      -0.115292      3.693298      6.621166
  H      -0.310901      0.308472      3.120013
  H      -0.333604      2.054934      2.729002
  H      -0.413906      0.659986      5.427670
  H       0.562234      2.076416      4.965678
  H      -3.441252      0.320206      7.239284
  H      -2.543954     -0.068955      5.758710
  H      -2.570227      2.578195      7.283935
  H      -1.217202      1.414256      7.288549
  C     -11.257732      0.911119      5.787060
  C     -10.392693      1.923833      6.514716
  O     -10.626257      3.133612      6.494421
  N      -9.334052      1.357624      7.183206
  C      -8.257735      1.984101      7.834139
  C      -7.209880      1.158938      8.273660
  C      -6.098115      1.709522      8.897667
  C      -6.037298      3.083699      9.095881
  F      -4.910529      3.600869      9.652884
  C      -7.060462      3.935344      8.665166
  C      -6.955074      5.424816      8.802772
  O      -6.550079      5.958797      9.824523
  C      -7.302485      6.238977      7.546391
  C      -6.517713      5.670251      6.388993
  C      -7.157247      5.049910      5.300628
  C      -6.398407      4.293375      4.410985
  N      -5.077355      4.164719      4.542416
  C      -4.429477      4.800300      5.579624
  C      -5.130278      5.592357      6.506686
  C      -8.172842      3.367274      8.024704
  C       1.493643     -3.099887      6.170951
  C       0.406535     -2.997411      5.119675
  O      -0.323882     -2.015028      5.002052
  N       0.315411     -4.107528      4.307846
  C      -0.537644     -4.288667      3.199540
  C      -0.079059     -5.082095      2.135224
  C      -0.875558     -5.296241      1.014529
  C      -2.122412     -4.687789      0.956280
  F      -2.896679     -4.900431     -0.142310
  C      -2.620008     -3.911460      2.004777
  C      -3.984023     -3.282336      1.959353
  O      -4.755001     -3.408583      2.898307
  C      -4.311722     -2.384686      0.761985
  C      -4.242471     -0.964337      1.281869
  C      -5.409936     -0.185609      1.393103
  C      -5.346029      1.037857      2.054507
  N      -4.216079      1.472091      2.616114
  C      -3.068151      0.714536      2.529549
  C      -3.037972     -0.484623      1.790612
  C      -1.819367     -3.730109      3.141430
  C      -7.742252     -6.716757     13.555975
  C      -7.510557     -7.091231     12.104452
  O      -7.434781     -8.255932     11.718389
  N      -7.390845     -5.999718     11.269422
  C      -7.175924     -5.961299      9.881768
  C      -7.051666     -7.115076      9.083304
  C      -6.843769     -6.979776      7.714378
  C      -6.758964     -5.718365      7.137147
  F      -6.557905     -5.664569      5.795241
  C      -6.875031     -4.545405      7.898447
  C      -6.796957     -3.132251      7.387851
  O      -6.911186     -2.203510      8.183307
  C      -6.585944     -2.890526      5.902235
  C      -6.506067     -1.437572      5.533029
  C      -7.613837     -0.760643      5.001758
  C      -7.440395      0.580185      4.655196
  N      -6.313326      1.269329      4.818175
  C      -5.232065      0.639317      5.360141
  C      -5.319062     -0.739785      5.708136
  C      -7.084769     -4.706174      9.276726
  H     -10.687781      0.441424      4.970838
  H     -11.595401      0.111669      6.462520
  H     -12.127370      1.425849      5.367259
  H      -9.207326      0.356809      7.045713
  H      -7.242530      0.081338      8.096602
  H      -5.268925      1.073352      9.208189
  H      -7.045958      7.284995      7.762192
  H      -8.382499      6.180134      7.343245
  H      -8.240360      5.091245      5.191340
  H      -6.862360      3.743163      3.592899
  H      -4.607829      6.022487      7.362504
  H      -8.979689      3.997123      7.661362
  H       2.484067     -3.193508      5.700828
  H       1.474727     -2.198511      6.790984
  H       1.339902     -3.982757      6.808340
  H       1.044366     -4.807259      4.420271
  H       0.915386     -5.530578      2.182649
  H      -0.536958     -5.920328      0.187623
  H      -3.599963     -2.546066     -0.057521
  H      -5.326291     -2.616280      0.410724
  H      -6.357976     -0.543086      0.994192
  H      -6.222940      1.674546      2.165856
  H      -2.118991     -1.068501      1.736306
  H      -2.198354     -3.125400      3.962565
  H      -7.860706     -7.633582     14.141208
  H      -6.890607     -6.143170     13.951269
  H      -8.644105     -6.096441     13.665000
  H      -7.472950     -5.088455     11.713285
  H      -7.120837     -8.097266      9.542874
  H      -6.746413     -7.859175      7.077155
  H      -7.402528     -3.395012      5.360114
  H      -5.672974     -3.423177      5.590467
  H      -8.562347     -1.270959      4.824711
  H      -8.273821      1.137570      4.208587
  H      -4.442763     -1.278198      6.069606
  H      -7.175523     -3.791868      9.867961
  N      -2.606351      3.894678      2.800737
  N      -2.171962      4.352501      1.732603
  H      -1.989071      5.372731      1.786741
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.097238958282
  N      -3.152798      4.396231      5.528489
  Mo     -3.288263      2.864246      4.111915
  N      -4.089242      1.378009      5.512043
  C      -3.032863      0.758259      6.293932
  C      -2.035214      1.829782      6.675576
  N      -1.468331      2.504163      5.458880
  C      -0.899736      3.832892      5.842377
  C      -2.030317      4.736106      6.347005
  C      -0.415907      1.604768      4.843595
  C      -0.754930      1.278137      3.387757
  N      -2.180511      1.269310      3.343498
  H      -1.728401      5.794151      6.235180
  H      -2.225388      4.576198      7.425575
  H      -0.453457      4.257313      4.933398
  H      -0.108576      3.702846      6.600584
  H      -0.309533      0.307446      3.108872
  H      -0.346485      2.052069      2.709563
  H      -0.401777      0.668643      5.415221
  H       0.566727      2.086863      4.940312
  H      -3.426016      0.323568      7.232932
  H      -2.530241     -0.065255      5.751176
  H      -2.558929      2.584825      7.271575
  H      -1.204061      1.422942      7.275308
  C     -11.243611      0.880314      5.851724
  C     -10.376216      1.902207      6.563581
  O     -10.621910      3.109731      6.546157
  N      -9.300515      1.347209      7.213995
  C      -8.222956      1.985018      7.851627
  C      -7.164093      1.170225      8.285048
  C      -6.052850      1.732513      8.899807
  C      -6.002842      3.107672      9.094090
  F      -4.877441      3.636681      9.643135
  C      -7.035819      3.948799      8.667123
  C      -6.942637      5.439525      8.798078
  O      -6.540876      5.982424      9.816451
  C      -7.297056      6.242536      7.536919
  C      -6.514844      5.668886      6.380297
  C      -7.156321      5.043712      5.295834
  C      -6.398272      4.286482      4.405707
  N      -5.076430      4.161118      4.533379
  C      -4.426895      4.800216      5.567406
  C      -5.126913      5.593418      6.494150
  C      -8.147823      3.369421      8.036435
  C       1.364176     -3.087507      6.263248
  C       0.310181     -2.979971      5.179147
  O      -0.405226     -1.990421      5.033059
  N       0.230753     -4.094282      4.372052
  C      -0.592160     -4.271171      3.240191
  C      -0.104725     -5.057980      2.184023
  C      -0.872364     -5.267757      1.042637
  C      -2.119025     -4.662146      0.956181
  F      -2.864351     -4.871180     -0.162876
  C      -2.645222     -3.892311      1.995599
  C      -4.011654     -3.270919      1.920752
  O      -4.804420     -3.409605      2.839933
  C      -4.316169     -2.367406      0.721524
  C      -4.243100     -0.950590      1.251091
  C      -5.408945     -0.169886      1.365358
  C      -5.344243      1.047553      2.036868
  N      -4.215226      1.473944      2.606009
  C      -3.069528      0.713879      2.517919
  C      -3.039147     -0.478544      1.768297
  C      -1.873147     -3.714657      3.152377
  C      -7.757995     -6.738144     13.536117
  C      -7.507795     -7.110300     12.087080
  O      -7.412592     -8.274152     11.702618
  N      -7.394714     -6.017725     11.252416
  C      -7.165758     -5.977226      9.867078
  C      -7.021164     -7.129794      9.070305
  C      -6.799758     -6.992652      7.703683
  C      -6.721519     -5.730558      7.127036
  F      -6.506028     -5.675040      5.787453
  C      -6.858028     -4.558601      7.886714
  C      -6.787545     -3.145035      7.376457
  O      -6.917362     -2.217276      8.170621
  C      -6.561897     -2.901641      5.893300
  C      -6.487347     -1.448022      5.524868
  C      -7.597150     -0.775050      4.993602
  C      -7.428162      0.566848      4.648067
  N      -6.303738      1.260228      4.811622
  C      -5.219938      0.633485      5.353089
  C      -5.302678     -0.746074      5.701104
  C      -7.081088     -4.721267      9.262707
  H     -10.685283      0.421677      5.021315
  H     -11.554949      0.073642      6.531219
  H     -12.129362      1.384399      5.453178
  H      -9.165420      0.347662      7.074898
  H      -7.190880      0.091854      8.110885
  H      -5.215950      1.105174      9.207402
  H      -7.043840      7.291317      7.743558
  H      -8.377841      6.178113      7.339288
  H      -8.239865      5.082787      5.189500
  H      -6.863456      3.733575      3.590149
  H      -4.602747      6.028189      7.346627
  H      -8.962984      3.991416      7.677857
  H       2.367162     -3.194069      5.823460
  H       1.336188     -2.182494      6.877648
  H       1.181894     -3.965202      6.900257
  H       0.949546     -4.800255      4.508423
  H       0.889389     -5.504188      2.254477
  H      -0.511890     -5.886277      0.220754
  H      -3.594406     -2.530775     -0.088811
  H      -5.327945     -2.589507      0.356609
  H      -6.356755     -0.521535      0.960632
  H      -6.219901      1.685547      2.150163
  H      -2.121593     -1.064382      1.711935
  H      -2.272981     -3.114099      3.966662
  H      -7.871687     -7.656078     14.120588
  H      -6.916630     -6.154943     13.939377
  H      -8.667803     -6.127997     13.636243
  H      -7.492806     -5.107328     11.694816
  H      -7.085054     -8.112603      9.529399
  H      -6.686445     -7.871134      7.067782
  H      -7.368569     -3.411786      5.341734
  H      -5.641676     -3.427862      5.592066
  H      -8.543625     -1.288882      4.815203
  H      -8.263367      1.121906      4.201723
  H      -4.425421     -1.281508      6.064469
  H      -7.187214     -3.807858      9.852821
  N      -2.595750      3.878857      2.782722
  N      -2.151494      4.311921      1.708246
  H      -1.976147      5.334528      1.738408
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.097873428260
  N      -3.151735      4.399186      5.517252
  Mo     -3.290853      2.864152      4.105067
  N      -4.085794      1.379706      5.508173
  C      -3.026455      0.761807      6.288083
  C      -2.028806      1.834974      6.664939
  N      -1.466624      2.508186      5.445426
  C      -0.897430      3.837587      5.825282
  C      -2.026776      4.741683      6.331312
  C      -0.415895      1.609718      4.825659
  C      -0.765395      1.277033      3.373857
  N      -2.191997      1.257684      3.343652
  H      -1.725845      5.799578      6.215726
  H      -2.218407      4.584247      7.410859
  H      -0.453518      4.260711      4.914564
  H      -0.104297      3.708693      6.581609
  H      -0.316691      0.308268      3.093450
  H      -0.368727      2.051408      2.689408
  H      -0.394943      0.675749      5.401081
  H       0.565803      2.095520      4.912544
  H      -3.417311      0.327844      7.228415
  H      -2.523940     -0.061143      5.744722
  H      -2.550423      2.591145      7.261412
  H      -1.195615      1.429280      7.262703
  C     -11.176210      0.829094      5.863619
  C     -10.320087      1.862090      6.572852
  O     -10.581952      3.066253      6.557171
  N      -9.235666      1.320797      7.220221
  C      -8.168054      1.972012      7.860657
  C      -7.100733      1.169842      8.297705
  C      -5.997637      1.745786      8.914655
  C      -5.964300      3.121602      9.107342
  F      -4.846405      3.664284      9.658643
  C      -7.005811      3.950332      8.676856
  C      -6.928023      5.442487      8.803791
  O      -6.533601      5.992316      9.821200
  C      -7.291284      6.238856      7.540641
  C      -6.512943      5.665343      6.381600
  C      -7.157462      5.037417      5.300553
  C      -6.401400      4.281525      4.407687
  N      -5.078912      4.159125      4.530126
  C      -4.426611      4.800233      5.561179
  C      -5.124387      5.593256      6.489526
  C      -8.109548      3.357484      8.044216
  C       1.227001     -3.066163      6.349431
  C       0.207783     -2.955358      5.232855
  O      -0.491076     -1.958825      5.057301
  N       0.139208     -4.075290      4.432701
  C      -0.653334     -4.250641      3.278864
  C      -0.138166     -5.034389      2.233811
  C      -0.876571     -5.241846      1.072948
  C      -2.121776     -4.638062      0.956567
  F      -2.837904     -4.845359     -0.181659
  C      -2.675629     -3.871978      1.984351
  C      -4.043425     -3.257492      1.880568
  O      -4.855596     -3.405824      2.780861
  C      -4.325631     -2.348591      0.680442
  C      -4.251569     -0.935364      1.219775
  C      -5.415972     -0.152839      1.336175
  C      -5.350790      1.059151      2.017665
  N      -4.223217      1.477758      2.595566
  C      -3.079994      0.714682      2.507534
  C      -3.049172     -0.470695      1.747190
  C      -1.932343     -3.695353      3.159845
  C      -7.765490     -6.749049     13.524275
  C      -7.501877     -7.119945     12.077345
  O      -7.389630     -8.283019     11.695128
  N      -7.397400     -6.027220     11.241809
  C      -7.158285     -5.985646      9.858237
  C      -6.996414     -7.137387      9.063678
  C      -6.765244     -6.999205      7.698780
  C      -6.694226     -5.736868      7.121749
  F      -6.468285     -5.680359      5.783943
  C      -6.848384     -4.565624      7.879251
  C      -6.786307     -3.151868      7.368405
  O      -6.930050     -2.224569      8.160774
  C      -6.545929     -2.907161      5.888164
  C      -6.475629     -1.453139      5.520493
  C      -7.586918     -0.783798      4.988498
  C      -7.421314      0.558552      4.642486
  N      -6.299253      1.255353      4.806534
  C      -5.214135      0.631675      5.349311
  C      -5.293001     -0.747552      5.697826
  C      -7.081015     -4.729391      9.253482
  H     -10.617277      0.384571      5.025972
  H     -11.466890      0.013550      6.541609
  H     -12.074205      1.319495      5.475555
  H      -9.086913      0.323382      7.079227
  H      -7.115999      0.091224      8.123137
  H      -5.153876      1.129183      9.225454
  H      -7.042072      7.289574      7.742446
  H      -8.372818      6.169531      7.348556
  H      -8.241581      5.073425      5.199025
  H      -6.868662      3.727071      3.594431
  H      -4.597414      6.030876      7.338832
  H      -8.930614      3.969877      7.682574
  H       2.241583     -3.186710      5.941027
  H       1.190135     -2.156360      6.956208
  H       1.015663     -3.937172      6.986618
  H       0.846399     -4.787589      4.594306
  H       0.854562     -5.479082      2.328656
  H      -0.495031     -5.857267      0.258262
  H      -3.592749     -2.512613     -0.119704
  H      -5.333402     -2.563237      0.300491
  H      -6.363200     -0.498157      0.924698
  H      -6.225589      1.698364      2.131827
  H      -2.132903     -1.058292      1.689806
  H      -2.352361     -3.096404      3.965357
  H      -7.873603     -7.667486     14.108996
  H      -6.932626     -6.157030     13.932317
  H      -8.682015     -6.148021     13.617924
  H      -7.509181     -5.117473     11.682262
  H      -7.054453     -8.120416      9.523068
  H      -6.638531     -7.877014      7.064494
  H      -7.342423     -3.422471      5.326814
  H      -5.618738     -3.427458      5.597910
  H      -8.531655     -1.300349      4.809243
  H      -8.257540      1.111424      4.195317
  H      -4.414831     -1.280033      6.063243
  H      -7.200527     -3.816663      9.842087
  N      -2.589719      3.865981      2.770496
  N      -2.136406      4.277980      1.691071
  H      -1.966809      5.301798      1.700708
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.098461555431
  N      -3.145675      4.399566      5.504503
  Mo     -3.282982      2.858806      4.098706
  N      -4.073276      1.376944      5.505312
  C      -3.011934      0.763482      6.286783
  C      -2.016820      1.840358      6.660191
  N      -1.457343      2.510599      5.437915
  C      -0.890157      3.842265      5.812665
  C      -2.020370      4.746866      6.316175
  C      -0.406435      1.612130      4.818234
  C      -0.761668      1.270742      3.369921
  N      -2.189057      1.241885      3.349144
  H      -1.720913      5.804642      6.195806
  H      -2.210900      4.593633      7.396527
  H      -0.447129      4.262818      4.900344
  H      -0.096509      3.717069      6.569105
  H      -0.308781      0.303368      3.091178
  H      -0.374080      2.044438      2.679715
  H      -0.380529      0.681485      5.398700
  H       0.574129      2.101432      4.897929
  H      -3.402195      0.330941      7.227966
  H      -2.506545     -0.058889      5.745597
  H      -2.539158      2.597653      7.254706
  H      -1.182129      1.438478      7.258496
  C     -11.150934      0.781633      5.917049
  C     -10.295602      1.825911      6.610663
  O     -10.568676      3.027569      6.592206
  N      -9.198417      1.297630      7.247187
  C      -8.132964      1.961430      7.877722
  C      -7.056710      1.171024      8.314642
  C      -5.957754      1.759842      8.927108
  C      -5.936844      3.136654      9.114093
  F      -4.823475      3.691921      9.662122
  C      -6.986077      3.953968      8.681019
  C      -6.920068      5.447424      8.798453
  O      -6.533073      6.007256      9.813213
  C      -7.288173      6.232768      7.529882
  C      -6.509661      5.656511      6.372375
  C      -7.153999      5.023041      5.294345
  C      -6.397075      4.267964      4.401637
  N      -5.073811      4.150701      4.521644
  C      -4.421969      4.796090      5.550295
  C      -5.120739      5.589365      6.477815
  C      -8.085958      3.348418      8.053895
  C       1.098770     -3.026448      6.408333
  C       0.110552     -2.920439      5.263647
  O      -0.573269     -1.919335      5.056677
  N       0.051658     -4.049534      4.475762
  C      -0.713379     -4.228859      3.304075
  C      -0.174572     -5.014088      2.272215
  C      -0.886973     -5.222892      1.095414
  C      -2.129301     -4.619027      0.950276
  F      -2.819375     -4.827179     -0.203723
  C      -2.706260     -3.851968      1.964592
  C      -4.073011     -3.240123      1.833020
  O      -4.904027     -3.395249      2.714736
  C      -4.329884     -2.322131      0.634271
  C      -4.249348     -0.914260      1.186925
  C      -5.410563     -0.127786      1.308277
  C      -5.342818      1.075106      2.005043
  N      -4.215600      1.481116      2.592817
  C      -3.075392      0.714292      2.500102
  C      -3.046800     -0.461471      1.725039
  C      -1.989143     -3.673914      3.155670
  C      -7.793958     -6.752590     13.513846
  C      -7.510785     -7.125287     12.071054
  O      -7.380863     -8.288227     11.694093
  N      -7.410411     -6.034215     11.232849
  C      -7.154786     -5.994274      9.852170
  C      -6.972428     -7.146599      9.062977
  C      -6.725358     -7.009933      7.700645
  C      -6.658505     -5.748542      7.121054
  F      -6.416342     -5.693437      5.786007
  C      -6.833109     -4.576795      7.873271
  C      -6.776364     -3.163910      7.359619
  O      -6.943937     -2.236003      8.146585
  C      -6.516128     -2.920282      5.882668
  C      -6.450776     -1.466244      5.513987
  C      -7.563347     -0.802040      4.978712
  C      -7.403211      0.541157      4.633377
  N      -6.284647      1.242796      4.799723
  C      -5.197643      0.623833      5.344611
  C      -5.271471     -0.755480      5.694273
  C      -7.081792     -4.738984      9.244834
  H     -10.601994      0.344816      5.068848
  H     -11.417290     -0.037999      6.599988
  H     -12.062610      1.259864      5.546024
  H      -9.041323      0.301059      7.108214
  H      -7.064713      0.091504      8.144648
  H      -5.107560      1.153250      9.239615
  H      -7.043687      7.285971      7.724478
  H      -8.369847      6.157282      7.340327
  H      -8.238464      5.054713      5.194905
  H      -6.864033      3.710390      3.590375
  H      -4.593475      6.031870      7.324432
  H      -8.913321      3.951949      7.691619
  H       2.122691     -3.160720      6.028465
  H       1.053880     -2.108886      7.002738
  H       0.862921     -3.887725      7.050162
  H       0.747719     -4.766450      4.663020
  H       0.816004     -5.458048      2.390048
  H      -0.487658     -5.839009      0.289782
  H      -3.587317     -2.487540     -0.156546
  H      -5.334446     -2.524375      0.239658
  H      -6.357958     -0.463405      0.889204
  H      -6.215643      1.716417      2.123414
  H      -2.132974     -1.052416      1.664028
  H      -2.426006     -3.073188      3.950850
  H      -7.900169     -7.670263     14.100123
  H      -6.970993     -6.151897     13.929273
  H      -8.716785     -6.159532     13.595633
  H      -7.537010     -5.124315     11.668951
  H      -7.027169     -8.128884      9.524378
  H      -6.582861     -7.888209      7.070354
  H      -7.299809     -3.442638      5.309911
  H      -5.580786     -3.434174      5.607428
  H      -8.505252     -1.322579      4.796709
  H      -8.240995      1.090498      4.184648
  H      -4.392135     -1.284009      6.063086
  H      -7.217155     -3.825859      9.829408
  N      -2.572899      3.848695      2.760191
  N      -2.109818      4.242519      1.677743
  H      -1.945953      5.267202      1.670073
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.098990547982
  N      -3.142775      4.402872      5.491453
  Mo     -3.281083      2.858731      4.089301
  N      -4.065244      1.377465      5.499831
  C      -3.000201      0.766431      6.278631
  C      -2.005892      1.845801      6.647768
  N      -1.452018      2.515723      5.422790
  C      -0.885917      3.848704      5.794316
  C      -2.015936      4.752244      6.300059
  C      -0.401474      1.619476      4.799285
  C      -0.764409      1.272879      3.354474
  N      -2.192354      1.232749      3.345938
  H      -1.717899      5.810235      6.178004
  H      -2.203755      4.599729      7.380975
  H      -0.446119      4.268989      4.880332
  H      -0.089997      3.725720      6.548760
  H      -0.306419      0.308019      3.075203
  H      -0.388476      2.047449      2.659142
  H      -0.368871      0.690559      5.382290
  H       0.577688      2.112701      4.871519
  H      -3.387466      0.334747      7.221507
  H      -2.494139     -0.055079      5.737439
  H      -2.527470      2.603020      7.243106
  H      -1.168211      1.446371      7.243576
  C     -11.103986      0.737232      5.943085
  C     -10.255233      1.791061      6.630417
  O     -10.540000      2.990008      6.610648
  N      -9.149330      1.274626      7.261526
  C      -8.090136      1.949493      7.890456
  C      -7.007238      1.170031      8.330355
  C      -5.914463      1.770425      8.942786
  C      -5.905937      3.147811      9.126246
  F      -4.798191      3.714359      9.674454
  C      -6.961891      3.954535      8.689761
  C      -6.909304      5.448901      8.802258
  O      -6.526430      6.016000      9.814558
  C      -7.283296      6.226176      7.530507
  C      -6.507473      5.649129      6.371692
  C      -7.153692      5.013113      5.296206
  C      -6.397804      4.260141      4.400895
  N      -5.073511      4.147305      4.515760
  C      -4.420248      4.794366      5.542418
  C      -5.118120      5.585824      6.472333
  C      -8.055646      3.337438      8.063236
  C       0.963207     -3.009820      6.485780
  C       0.005022     -2.905453      5.315717
  O      -0.671301     -1.903680      5.088565
  N      -0.035987     -4.035876      4.528958
  C      -0.771966     -4.213330      3.338364
  C      -0.205031     -4.988660      2.314270
  C      -0.888979     -5.193115      1.119988
  C      -2.130397     -4.594073      0.949885
  F      -2.791473     -4.794928     -0.222163
  C      -2.734987     -3.836934      1.955423
  C      -4.101403     -3.230209      1.795263
  O      -4.952308     -3.396310      2.655600
  C      -4.332231     -2.304764      0.596598
  C      -4.248520     -0.900711      1.158476
  C      -5.408612     -0.112920      1.282413
  C      -5.340778      1.084823      1.987529
  N      -4.214823      1.483977      2.581867
  C      -3.076912      0.715056      2.488276
  C      -3.047002     -0.454220      1.703915
  C      -2.046939     -3.663913      3.164330
  C      -7.804083     -6.758577     13.502916
  C      -7.507290     -7.131163     12.062808
  O      -7.360169     -8.293199     11.689486
  N      -7.415195     -6.040819     11.222651
  C      -7.148431     -6.000713      9.844100
  C      -6.947192     -7.152472      9.058698
  C      -6.689477     -7.015683      7.698300
  C      -6.630302     -5.754709      7.117039
  F      -6.376810     -5.699248      5.784070
  C      -6.823983     -4.583567      7.865461
  C      -6.775963     -3.171222      7.349820
  O      -6.966810     -2.243645      8.131863
  C      -6.497163     -2.926889      5.876464
  C      -6.436105     -1.472351      5.508862
  C      -7.550056     -0.811354      4.973135
  C      -7.393853      0.532668      4.629052
  N      -6.277167      1.237450      4.795809
  C      -5.187982      0.621533      5.340501
  C      -5.259076     -0.758071      5.690800
  C      -7.083511     -4.745798      9.235005
  H     -10.559937      0.311959      5.085938
  H     -11.349115     -0.089024      6.625878
  H     -12.027121      1.203657      5.585548
  H      -8.983053      0.279369      7.123021
  H      -7.006902      0.090125      8.163069
  H      -5.059427      1.172394      9.258370
  H      -7.042219      7.281270      7.719275
  H      -8.365547      6.146160      7.345909
  H      -8.238606      5.041364      5.200584
  H      -6.866138      3.701464      3.591270
  H      -4.588767      6.030955      7.316285
  H      -8.887963      3.932646      7.698700
  H       1.996557     -3.145275      6.132717
  H       0.903389     -2.090908      7.076769
  H       0.710743     -3.869642      7.123234
  H       0.653358     -4.754219      4.734559
  H       0.785068     -5.427889      2.452159
  H      -0.467979     -5.801295      0.319359
  H      -3.578377     -2.473326     -0.182857
  H      -5.332361     -2.495917      0.185714
  H      -6.355477     -0.443283      0.857972
  H      -6.212491      1.727170      2.107466
  H      -2.133854     -1.045960      1.641011
  H      -2.504701     -3.070798      3.953410
  H      -7.905428     -7.676145     14.090223
  H      -6.989705     -6.149301     13.922770
  H      -8.733028     -6.174179     13.577332
  H      -7.555299     -5.131488     11.655788
  H      -6.995747     -8.134432      9.521492
  H      -6.532522     -7.893563      7.070888
  H      -7.269115     -3.454602      5.292721
  H      -5.554767     -3.434833      5.614595
  H      -8.490641     -1.334536      4.791054
  H      -8.233460      1.079925      4.181175
  H      -4.379031     -1.284281      6.060528
  H      -7.233686     -3.833133      9.816654
  N      -2.564501      3.840282      2.747240
  N      -2.094895      4.218738      1.661946
  H      -1.938774      5.244398      1.637758
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.099460577027
  N      -3.137637      4.400158      5.484839
  Mo     -3.275483      2.851319      4.087699
  N      -4.057109      1.373427      5.500878
  C      -2.991878      0.764220      6.281450
  C      -1.998987      1.845243      6.648245
  N      -1.445979      2.512585      5.421651
  C      -0.880321      3.846590      5.789806
  C      -2.010605      4.751793      6.292524
  C      -0.396482      1.615449      4.797491
  C      -0.764770      1.263240      3.355079
  N      -2.193277      1.214603      3.354556
  H      -1.712405      5.809323      6.166865
  H      -2.198791      4.602954      7.373879
  H      -0.439920      4.264533      4.875061
  H      -0.084835      3.725561      6.545041
  H      -0.302777      0.300148      3.075822
  H      -0.396891      2.038296      2.656271
  H      -0.360765      0.689099      5.384607
  H       0.582316      2.110278      4.863591
  H      -3.379973      0.334662      7.224962
  H      -2.483656     -0.057601      5.742882
  H      -2.520389      2.603843      7.241954
  H      -1.160864      1.447596      7.244730
  C     -11.069920      0.700504      5.965980
  C     -10.223303      1.761246      6.645193
  O     -10.519076      2.957555      6.628945
  N      -9.109400      1.253918      7.269656
  C      -8.055617      1.937626      7.897691
  C      -6.967480      1.167274      8.340538
  C      -5.881250      1.776960      8.955766
  C      -5.884201      3.154665      9.138147
  F      -4.783315      3.730427      9.690555
  C      -6.944816      3.952613      8.696826
  C      -6.902356      5.447702      8.804092
  O      -6.528091      6.021128      9.815894
  C      -7.279846      6.217492      7.528863
  C      -6.504040      5.638270      6.371283
  C      -7.150863      4.998511      5.298419
  C      -6.394861      4.247119      4.402108
  N      -5.069963      4.138680      4.513745
  C      -4.416555      4.787585      5.538955
  C      -5.114352      5.578312      6.469563
  C      -8.031985      3.326173      8.068280
  C       0.840304     -2.978138      6.529009
  C      -0.090471     -2.880159      5.336735
  O      -0.758479     -1.877767      5.087201
  N      -0.117087     -4.015728      4.556642
  C      -0.827112     -4.195076      3.350323
  C      -0.236689     -4.964824      2.335449
  C      -0.895819     -5.167470      1.126649
  C      -2.135391     -4.571485      0.933658
  F      -2.772170     -4.768832     -0.252398
  C      -2.762664     -3.820594      1.929781
  C      -4.127125     -3.215866      1.745774
  O      -4.995855     -3.391569      2.585845
  C      -4.334048     -2.279835      0.551429
  C      -4.247788     -0.882005      1.127611
  C      -5.405453     -0.091302      1.254633
  C      -5.336267      1.098480      1.973412
  N      -4.211576      1.485436      2.579189
  C      -3.076360      0.713173      2.483440
  C      -3.047567     -0.446200      1.684915
  C      -2.100178     -3.650238      3.152967
  C      -7.826041     -6.746114     13.502628
  C      -7.505177     -7.122549     12.068721
  O      -7.329641     -8.283793     11.705421
  N      -7.426207     -6.036473     11.221757
  C      -7.141548     -6.000316      9.846698
  C      -6.908162     -7.153097      9.071742
  C      -6.633944     -7.020156      7.714165
  C      -6.589477     -5.761971      7.125632
  F      -6.318232     -5.709924      5.796004
  C      -6.815774     -4.590032      7.863480
  C      -6.785611     -3.180347      7.339510
  O      -7.007899     -2.251609      8.112075
  C      -6.473951     -2.938374      5.872386
  C      -6.416243     -1.484157      5.503055
  C      -7.529690     -0.828318      4.959869
  C      -7.377715      0.516244      4.616625
  N      -6.264951      1.225379      4.788551
  C      -5.176140      0.614014      5.338532
  C      -5.243242     -0.764918      5.691063
  C      -7.091723     -4.748340      9.230247
  H     -10.536216      0.289381      5.095654
  H     -11.290297     -0.134165      6.646888
  H     -12.005746      1.156605      5.628689
  H      -8.936011      0.259819      7.130910
  H      -6.960378      0.087322      8.174276
  H      -5.022189      1.186915      9.275352
  H      -7.042615      7.274369      7.712420
  H      -8.362141      6.132701      7.346093
  H      -8.236037      5.023624      5.205060
  H      -6.863472      3.686889      3.593774
  H      -4.584224      6.026363      7.311443
  H      -8.867640      3.914573      7.700251
  H       1.881371     -3.116769      6.200676
  H       0.767835     -2.055110      7.112099
  H       0.572876     -3.833385      7.166502
  H       0.564741     -4.735422      4.781533
  H       0.752149     -5.400643      2.491875
  H      -0.456743     -5.771250      0.332441
  H      -3.569146     -2.447338     -0.217352
  H      -5.329118     -2.460567      0.124035
  H      -6.351440     -0.412646      0.821452
  H      -6.206010      1.743554      2.094604
  H      -2.136358     -1.040559      1.619184
  H      -2.576032     -3.062129      3.935109
  H      -7.918715     -7.661567     14.094633
  H      -7.027294     -6.120372     13.928239
  H      -8.765599     -6.177227     13.562133
  H      -7.589239     -5.127142     11.646763
  H      -6.944947     -8.132832      9.540257
  H      -6.452316     -7.898929      7.094729
  H      -7.227558     -3.474052      5.272196
  H      -5.521890     -3.439502      5.634074
  H      -8.466973     -1.355038      4.773200
  H      -8.217688      1.060007      4.165239
  H      -4.362334     -1.286703      6.066182
  H      -7.267266     -3.835020      9.803674
  N      -2.551062      3.824402      2.743715
  N      -2.073184      4.192013      1.657820
  H      -1.923085      5.218073      1.622088
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.099899542225
  N      -3.136207      4.410787      5.470209
  Mo     -3.271540      2.857739      4.076815
  N      -4.043455      1.378243      5.494463
  C      -2.972745      0.773973      6.272195
  C      -1.983614      1.860023      6.634417
  N      -1.438240      2.527925      5.404619
  C      -0.876281      3.864463      5.769260
  C      -2.008162      4.765959      6.274908
  C      -0.388149      1.633796      4.777376
  C      -0.761994      1.276419      3.338083
  N      -2.190506      1.215790      3.347992
  H      -1.713356      5.824338      6.148220
  H      -2.193058      4.616944      7.356807
  H      -0.440367      4.283062      4.852676
  H      -0.077957      3.747255      6.522114
  H      -0.293922      0.316225      3.058440
  H      -0.404883      2.052715      2.635339
  H      -0.347321      0.709205      5.366817
  H       0.589114      2.132360      4.838129
  H      -3.356451      0.344553      7.217619
  H      -2.461899     -0.046261      5.733904
  H      -2.506193      2.617346      7.228782
  H      -1.141091      1.467426      7.228104
  C     -11.030684      0.655979      5.987173
  C     -10.192754      1.724378      6.665165
  O     -10.499043      2.918078      6.647959
  N      -9.071465      1.228064      7.285096
  C      -8.024383      1.922100      7.912711
  C      -6.931403      1.161972      8.361163
  C      -5.851822      1.782320      8.977545
  C      -5.865883      3.160567      9.155437
  F      -4.771506      3.746819      9.709827
  C      -6.931102      3.948480      8.707742
  C      -6.900482      5.443970      8.808804
  O      -6.533307      6.024848      9.819033
  C      -7.282419      6.205558      7.530160
  C      -6.506522      5.627317      6.372156
  C      -7.153576      4.984174      5.301305
  C      -6.396900      4.237363      4.401812
  N      -5.070713      4.137282      4.507725
  C      -4.417470      4.788866      5.531277
  C      -5.116249      5.574192      6.466060
  C      -8.011579      3.311424      8.078271
  C       0.695380     -3.018745      6.607566
  C      -0.201907     -2.905057      5.391463
  O      -0.858611     -1.897076      5.134323
  N      -0.212880     -4.032480      4.599391
  C      -0.890887     -4.194366      3.371880
  C      -0.274698     -4.951728      2.363210
  C      -0.902721     -5.139809      1.135569
  C      -2.137040     -4.541441      0.918633
  F      -2.744465     -4.726877     -0.284694
  C      -2.789253     -3.801355      1.906907
  C      -4.149892     -3.196424      1.694736
  O      -5.039200     -3.381337      2.510864
  C      -4.327631     -2.248951      0.504388
  C      -4.239953     -0.857195      1.093920
  C      -5.397457     -0.066749      1.224804
  C      -5.329935      1.115873      1.955050
  N      -4.206584      1.495733      2.567798
  C      -3.072134      0.723799      2.468746
  C      -3.041323     -0.427967      1.659689
  C      -2.157861     -3.645282      3.148648
  C      -7.847844     -6.738485     13.499460
  C      -7.503614     -7.117060     12.071555
  O      -7.304355     -8.277048     11.716622
  N      -7.432952     -6.034230     11.219622
  C      -7.129736     -6.000278      9.848511
  C      -6.867858     -7.153007      9.082561
  C      -6.576297     -7.022314      7.728364
  C      -6.541921     -5.766346      7.134496
  F      -6.253413     -5.716234      5.808392
  C      -6.796468     -4.594586      7.863312
  C      -6.778220     -3.187180      7.333173
  O      -7.042637     -2.259468      8.093588
  C      -6.437987     -2.946283      5.872127
  C      -6.387761     -1.492273      5.500472
  C      -7.504449     -0.842957      4.956064
  C      -7.360172      0.502469      4.613268
  N      -6.251335      1.217880      4.784919
  C      -5.158529      0.612833      5.333832
  C      -5.218752     -0.766585      5.688221
  C      -7.090459     -4.750617      9.226607
  H     -10.501539      0.262424      5.106033
  H     -11.228254     -0.188751      6.662508
  H     -11.977786      1.100042      5.665595
  H      -8.890136      0.235079      7.148215
  H      -6.917128      0.081660      8.198774
  H      -4.989040      1.200728      9.302351
  H      -7.050542      7.264417      7.709193
  H      -8.364714      6.114395      7.350140
  H      -8.239155      5.003881      5.211442
  H      -6.865531      3.675459      3.594724
  H      -4.585204      6.025144      7.305789
  H      -8.850764      3.892027      7.705989
  H       1.744793     -3.156469      6.306512
  H       0.608949     -2.101709      7.198194
  H       0.409135     -3.880026      7.228562
  H       0.457808     -4.758933      4.835721
  H       0.709396     -5.390568      2.539927
  H      -0.443981     -5.735136      0.346123
  H      -3.550640     -2.416897     -0.251880
  H      -5.316756     -2.417184      0.058655
  H      -6.342171     -0.383255      0.785289
  H      -6.199292      1.760786      2.079682
  H      -2.130339     -1.022358      1.591059
  H      -2.653409     -3.066438      3.925524
  H      -7.936203     -7.652454     14.094417
  H      -7.062621     -6.100686     13.932303
  H      -8.795248     -6.181424     13.544523
  H      -7.615450     -5.125471     11.637866
  H      -6.896560     -8.130974      9.555307
  H      -6.373159     -7.901204      7.115803
  H      -7.173643     -3.491444      5.258100
  H      -5.476491     -3.438625      5.655435
  H      -8.438987     -1.374734      4.770340
  H      -8.203861      1.041432      4.163059
  H      -4.334583     -1.283336      6.062711
  H      -7.288375     -3.837396      9.792845
  N      -2.546233      3.826594      2.730786
  N      -2.065785      4.186776      1.643382
  H      -1.929078      5.214260      1.595950
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.100284974812
  N      -3.136064      4.415804      5.469452
  Mo     -3.264915      2.859859      4.077857
  N      -4.033623      1.379386      5.495758
  C      -2.962060      0.778912      6.275667
  C      -1.976439      1.868144      6.637762
  N      -1.432676      2.536594      5.407455
  C      -0.874937      3.874985      5.771727
  C      -2.010043      4.773299      6.276049
  C      -0.380332      1.645271      4.779984
  C      -0.755546      1.284456      3.341607
  N      -2.184186      1.212461      3.356677
  H      -1.717666      5.832440      6.150037
  H      -2.196177      4.623621      7.357648
  H      -0.439478      4.294614      4.855397
  H      -0.077073      3.760443      6.525481
  H      -0.280520      0.327877      3.060646
  H      -0.406569      2.063409      2.637854
  H      -0.335749      0.722550      5.371892
  H       0.595290      2.147212      4.838053
  H      -3.346161      0.350272      7.221335
  H      -2.448246     -0.040773      5.739571
  H      -2.500955      2.624664      7.231523
  H      -1.132948      1.478308      7.231965
  C     -10.986382      0.612956      5.982728
  C     -10.159980      1.687551      6.664914
  O     -10.480329      2.877696      6.653376
  N      -9.031761      1.201774      7.280527
  C      -7.993614      1.905278      7.912252
  C      -6.895340      1.155281      8.364942
  C      -5.824462      1.785397      8.986730
  C      -5.851956      3.163444      9.165430
  F      -4.765878      3.759487      9.725787
  C      -6.922296      3.941535      8.712824
  C      -6.906309      5.437294      8.812688
  O      -6.546056      6.023042      9.822613
  C      -7.290096      6.192987      7.531148
  C      -6.511847      5.615049      6.374710
  C      -7.156381      4.969618      5.303657
  C      -6.396629      4.226927      4.403361
  N      -5.069806      4.133596      4.508092
  C      -4.419604      4.785944      5.532937
  C      -5.121510      5.566643      6.469193
  C      -7.994068      3.294594      8.078435
  C       0.565768     -3.040879      6.648600
  C      -0.305760     -2.920237      5.414735
  O      -0.945640     -1.905244      5.142468
  N      -0.312166     -4.048055      4.623294
  C      -0.965760     -4.201164      3.381210
  C      -0.332758     -4.956383      2.381492
  C      -0.935462     -5.133409      1.139368
  C      -2.161112     -4.525923      0.900214
  F      -2.743985     -4.699385     -0.317059
  C      -2.829780     -3.788216      1.879119
  C      -4.180879     -3.172361      1.640681
  O      -5.092548     -3.362309      2.430487
  C      -4.321431     -2.209692      0.457371
  C      -4.228820     -0.826123      1.064372
  C      -5.383071     -0.031316      1.196353
  C      -5.315139      1.141734      1.941463
  N      -4.193894      1.508408      2.565782
  C      -3.062807      0.732816      2.466027
  C      -3.032144     -0.410206      1.645000
  C      -2.224565     -3.643561      3.135005
  C      -7.852139     -6.713251     13.507092
  C      -7.485000     -7.097480     12.086451
  O      -7.255110     -8.255778     11.744850
  N      -7.430139     -6.021354     11.224813
  C      -7.110487     -5.993049      9.857365
  C      -6.814117     -7.146558      9.105216
  C      -6.507956     -7.021598      7.753688
  C      -6.492215     -5.770403      7.149109
  F      -6.188375     -5.725638      5.826180
  C      -6.781588     -4.598078      7.863916
  C      -6.785829     -3.195477      7.321354
  O      -7.090733     -2.267938      8.066826
  C      -6.406185     -2.957018      5.869625
  C      -6.362087     -1.503961      5.493616
  C      -7.478692     -0.862437      4.939517
  C      -7.340025      0.483290      4.596065
  N      -6.236763      1.205705      4.774304
  C      -5.143789      0.608069      5.330702
  C      -5.198846     -0.771317      5.688216
  C      -7.090415     -4.748402      9.224591
  H     -10.462311      0.245127      5.087542
  H     -11.156891     -0.246702      6.646404
  H     -11.946470      1.043176      5.681359
  H      -8.840412      0.210951      7.141530
  H      -6.871721      0.075226      8.202116
  H      -4.957955      1.212071      9.316167
  H      -7.062975      7.253485      7.706670
  H      -8.372082      6.096890      7.351580
  H      -8.242022      4.985246      5.213675
  H      -6.863122      3.664016      3.595734
  H      -4.592032      6.019394      7.308948
  H      -8.837086      3.867524      7.703085
  H       1.619897     -3.186953      6.368667
  H       0.474696     -2.122782      7.236905
  H       0.260824     -3.899496      7.264422
  H       0.345494     -4.781794      4.873213
  H       0.645008     -5.401583      2.576433
  H      -0.463201     -5.726629      0.356349
  H      -3.530338     -2.378911     -0.283876
  H      -5.302838     -2.360966     -0.010899
  H      -6.326212     -0.337891      0.746519
  H      -6.182353      1.788968      2.068226
  H      -2.123643     -1.008506      1.576360
  H      -2.733379     -3.065580      3.904034
  H      -7.930114     -7.623594     14.109039
  H      -7.083428     -6.057493     13.942787
  H      -8.810004     -6.173349     13.537142
  H      -7.636884     -5.113010     11.632536
  H      -6.827883     -8.120755      9.586352
  H      -6.278732     -7.901377      7.151681
  H      -7.118229     -3.512969      5.237464
  H      -5.433338     -3.439283      5.683174
  H      -8.409116     -1.399541      4.748657
  H      -8.184180      1.016685      4.140073
  H      -4.314169     -1.282027      6.069397
  H      -7.315851     -3.834752      9.779746
  N      -2.534515      3.827981      2.733273
  N      -2.047362      4.184510      1.647519
  H      -1.925175      5.213433      1.591487
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.100654520385
  N      -3.134188      4.425076      5.465317
  Mo     -3.257930      2.866025      4.075660
  N      -4.025876      1.385738      5.494524
  C      -2.954668      0.788221      6.277121
  C      -1.971103      1.879176      6.638326
  N      -1.427666      2.547196      5.407469
  C      -0.872516      3.886825      5.771328
  C      -2.009834      4.783356      6.274076
  C      -0.374014      1.657308      4.779795
  C      -0.750126      1.294339      3.342060
  N      -2.178693      1.212328      3.360671
  H      -1.718563      5.842918      6.148938
  H      -2.197440      4.633171      7.355338
  H      -0.436873      4.306784      4.855259
  H      -0.075288      3.774057      6.526016
  H      -0.268328      0.341648      3.059054
  H      -0.407726      2.076103      2.638301
  H      -0.326804      0.735871      5.374201
  H       0.600633      2.161265      4.836049
  H      -3.339484      0.361324      7.223328
  H      -2.440255     -0.032299      5.743755
  H      -2.496651      2.635842      7.230911
  H      -1.127249      1.491354      7.233376
  C     -10.951397      0.571485      5.986329
  C     -10.134596      1.651508      6.671166
  O     -10.467067      2.838409      6.664012
  N      -9.000692      1.175365      7.283609
  C      -7.970499      1.887583      7.918226
  C      -6.868728      1.146259      8.377427
  C      -5.805599      1.785163      9.003550
  C      -5.844185      3.163107      9.179996
  F      -4.766061      3.767604      9.746150
  C      -6.917108      3.932909      8.719830
  C      -6.910095      5.428961      8.816358
  O      -6.559471      6.018489      9.827413
  C      -7.295396      6.181236      7.533141
  C      -6.514563      5.605805      6.377283
  C      -7.157136      4.959191      5.305746
  C      -6.395022      4.221283      4.403658
  N      -5.067702      4.134737      4.506510
  C      -4.419761      4.787525      5.532358
  C      -5.124132      5.562718      6.471321
  C      -7.981250      3.277307      8.081452
  C       0.439744     -3.075035      6.691047
  C      -0.404483     -2.943638      5.439567
  O      -1.028366     -1.922002      5.155970
  N      -0.406869     -4.069939      4.646303
  C      -1.035728     -4.212167      3.390066
  C      -0.385930     -4.965852      2.400190
  C      -0.961768     -5.131330      1.143791
  C      -2.177561     -4.513968      0.881571
  F      -2.734497     -4.675819     -0.349483
  C      -2.863085     -3.777925      1.849856
  C      -4.204074     -3.152682      1.582591
  O      -5.137260     -3.343316      2.346168
  C      -4.305447     -2.175200      0.407742
  C      -4.213058     -0.799433      1.031846
  C      -5.365603     -0.001794      1.161136
  C      -5.301238      1.162158      1.920502
  N      -4.184136      1.518309      2.558142
  C      -3.054119      0.742094      2.459632
  C      -3.020933     -0.394424      1.629834
  C      -2.285310     -3.644513      3.120049
  C      -7.851802     -6.691091     13.513545
  C      -7.464312     -7.078942     12.099386
  O      -7.206966     -8.234742     11.769290
  N      -7.424948     -6.008938     11.229304
  C      -7.091408     -5.984587      9.865182
  C      -6.763838     -7.137514      9.125182
  C      -6.445166     -7.016618      7.776182
  C      -6.446741     -5.769833      7.162478
  F      -6.129729     -5.728779      5.842422
  C      -6.767513     -4.598270      7.864965
  C      -6.791957     -3.200170      7.311715
  O      -7.146111     -2.276191      8.039566
  C      -6.373650     -2.962075      5.870564
  C      -6.337591     -1.510269      5.489476
  C      -7.455195     -0.877541      4.927000
  C      -7.322704      0.467915      4.580514
  N      -6.224818      1.197909      4.762274
  C      -5.131289      0.608621      5.325802
  C      -5.180218     -0.769842      5.688742
  C      -7.089567     -4.744625      9.222984
  H     -10.435130      0.231000      5.075988
  H     -11.093299     -0.303333      6.636695
  H     -11.924561      0.987623      5.707874
  H      -8.801564      0.185921      7.145508
  H      -6.838254      0.066117      8.216345
  H      -4.936152      1.220110      9.339384
  H      -7.073041      7.242845      7.707833
  H      -8.376901      6.080686      7.352739
  H      -8.242870      4.970764      5.216456
  H      -6.859846      3.657362      3.595816
  H      -4.595977      6.016170      7.311493
  H      -8.826713      3.843504      7.701434
  H       1.498439     -3.227193      6.432529
  H       0.342538     -2.158388      7.280639
  H       0.116624     -3.933703      7.297467
  H       0.237798     -4.811185      4.907616
  H       0.584416     -5.418450      2.614013
  H      -0.475730     -5.722944      0.368085
  H      -3.497550     -2.344669     -0.315124
  H      -5.276431     -2.311341     -0.086251
  H      -6.305216     -0.300308      0.698691
  H      -6.167562      1.810626      2.046991
  H      -2.114307     -0.996004      1.564446
  H      -2.808166     -3.067476      3.880810
  H      -7.921108     -7.598460     14.121010
  H      -7.097686     -6.020432     13.952056
  H      -8.818254     -6.166198     13.530800
  H      -7.653742     -5.101855     11.627944
  H      -6.763539     -8.108194      9.613532
  H      -6.192554     -7.896250      7.183422
  H      -7.060712     -3.529702      5.221098
  H      -5.389420     -3.432114      5.714836
  H      -8.381477     -1.420587      4.733040
  H      -8.167875      0.994773      4.118855
  H      -4.294284     -1.272671      6.077347
  H      -7.340014     -3.831567      9.768280
  N      -2.523541      3.833287      2.733085
  N      -2.030583      4.189218      1.649471
  H      -1.923339      5.219273      1.586954
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.101050728799
  N      -3.133741      4.439017      5.464829
  Mo     -3.247426      2.876388      4.075964
  N      -4.015984      1.393643      5.493701
  C      -2.944674      0.801492      6.280462
  C      -1.965779      1.896151      6.642294
  N      -1.421995      2.564522      5.411120
  C      -0.871529      3.906183      5.775714
  C      -2.012620      4.798376      6.277425
  C      -0.364617      1.676797      4.786149
  C      -0.737439      1.309823      3.348712
  N      -2.166004      1.219934      3.366237
  H      -1.723702      5.858993      6.155622
  H      -2.202235      4.645436      7.357958
  H      -0.435988      4.327716      4.860335
  H      -0.075073      3.795996      6.531609
  H      -0.248698      0.360294      3.066576
  H      -0.397951      2.092873      2.644939
  H      -0.315156      0.757648      5.384153
  H       0.608460      2.183606      4.843338
  H      -3.329834      0.375065      7.226842
  H      -2.427692     -0.019166      5.750197
  H      -2.495046      2.651900      7.232637
  H      -1.121475      1.512597      7.239449
  C     -10.895512      0.495321      5.982740
  C     -10.096426      1.584762      6.673268
  O     -10.445874      2.766902      6.667420
  N      -8.956098      1.124425      7.285414
  C      -7.938128      1.850704      7.923328
  C      -6.831098      1.122736      8.391605
  C      -5.779771      1.774561      9.023915
  C      -5.835141      3.152331      9.197645
  F      -4.768976      3.769200      9.772595
  C      -6.912502      3.909777      8.727154
  C      -6.921859      5.406161      8.822141
  O      -6.582778      5.999748      9.834860
  C      -7.308990      6.155906      7.537707
  C      -6.522712      5.588677      6.381667
  C      -7.160167      4.941465      5.307319
  C      -6.392662      4.211823      4.403317
  N      -5.064682      4.135701      4.506039
  C      -4.421775      4.790089      5.534129
  C      -5.132117      5.555731      6.476543
  C      -7.964765      3.240914      8.082345
  C       0.302571     -3.120717      6.732540
  C      -0.513708     -2.974786      5.464206
  O      -1.112640     -1.942169      5.167166
  N      -0.521681     -4.101635      4.671863
  C      -1.126478     -4.231457      3.402548
  C      -0.467868     -4.994424      2.425702
  C      -1.018213     -5.147847      1.156337
  C      -2.217326     -4.509440      0.869060
  F      -2.750038     -4.659727     -0.374262
  C      -2.911648     -3.764139      1.823771
  C      -4.235517     -3.117785      1.526483
  O      -5.192967     -3.302646      2.260598
  C      -4.289756     -2.127798      0.358935
  C      -4.191910     -0.759502      0.998119
  C      -5.339767      0.045766      1.121573
  C      -5.276574      1.200192      1.894785
  N      -4.163762      1.541373      2.547776
  C      -3.037365      0.760312      2.453502
  C      -3.004012     -0.370235      1.615531
  C      -2.360176     -3.642292      3.106672
  C      -7.838583     -6.641105     13.522748
  C      -7.434785     -7.037515     12.115592
  O      -7.151555     -8.191468     11.800732
  N      -7.412336     -5.977175     11.233048
  C      -7.068774     -5.961590      9.871368
  C      -6.712539     -7.116060      9.147169
  C      -6.385364     -7.004228      7.799409
  C      -6.405524     -5.764617      7.171796
  F      -6.079359     -5.732176      5.853595
  C      -6.755385     -4.591831      7.858139
  C      -6.801932     -3.201045      7.288459
  O      -7.202245     -2.278996      7.994694
  C      -6.340900     -2.965980      5.859912
  C      -6.310306     -1.516005      5.473415
  C      -7.426029     -0.891386      4.898043
  C      -7.298379      0.454229      4.551774
  N      -6.207015      1.191601      4.743459
  C      -5.115150      0.609857      5.317599
  C      -5.159587     -0.768560      5.683350
  C      -7.086673     -4.729215      9.214879
  H     -10.383781      0.187392      5.058347
  H     -11.004884     -0.395849      6.616890
  H     -11.883021      0.891080      5.725569
  H      -8.744238      0.136974      7.150474
  H      -6.788729      0.042681      8.233085
  H      -4.906613      1.220234      9.368261
  H      -7.094768      7.218885      7.714214
  H      -8.389546      6.048301      7.355400
  H      -8.245913      4.946073      5.217444
  H      -6.853160      3.646106      3.594301
  H      -4.607632      6.009429      7.318885
  H      -8.814494      3.796604      7.696357
  H       1.363892     -3.287908      6.494939
  H       0.206939     -2.203616      7.321723
  H      -0.044993     -3.975486      7.330902
  H       0.104009     -4.854571      4.945623
  H       0.489813     -5.463548      2.659943
  H      -0.524694     -5.746260      0.390659
  H      -3.465359     -2.303085     -0.343600
  H      -5.249472     -2.244232     -0.161504
  H      -6.275739     -0.241612      0.644846
  H      -6.140116      1.852621      2.020629
  H      -2.102082     -0.979665      1.556822
  H      -2.891020     -3.057537      3.856078
  H      -7.898943     -7.543192     14.139004
  H      -7.097213     -5.955317     13.959668
  H      -8.812555     -6.130054     13.528085
  H      -7.661754     -5.070395     11.619847
  H      -6.697131     -8.081001      9.646543
  H      -6.111598     -7.885550      7.218663
  H      -7.001783     -3.544602      5.192914
  H      -5.346598     -3.424985      5.738018
  H      -8.346902     -1.440207      4.695517
  H      -8.142215      0.975031      4.080876
  H      -4.274407     -1.264239      6.082489
  H      -7.360656     -3.815257      9.747213
  N      -2.509801      3.847890      2.738949
  N      -2.011709      4.210729      1.659922
  H      -1.925572      5.242610      1.595220
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.101528880273
  N      -3.135410      4.458255      5.469862
  Mo     -3.233456      2.895428      4.075368
  N      -4.003532      1.403442      5.487534
  C      -2.931083      0.817334      6.277023
  C      -1.959146      1.916010      6.642796
  N      -1.415416      2.589927      5.413349
  C      -0.872110      3.933437      5.784266
  C      -2.018834      4.816632      6.288717
  C      -0.351650      1.707623      4.789974
  C      -0.717581      1.339028      3.351608
  N      -2.145836      1.242702      3.363293
  H      -1.734137      5.879458      6.176319
  H      -2.210305      4.654900      7.367681
  H      -0.437458      4.361025      4.871291
  H      -0.076219      3.824345      6.540940
  H      -0.221152      0.393376      3.069536
  H      -0.377796      2.124470      2.650322
  H      -0.298469      0.789843      5.390123
  H       0.618890      2.218768      4.851397
  H      -3.314324      0.387411      7.222810
  H      -2.411434     -0.001615      5.747019
  H      -2.493885      2.667739      7.233131
  H      -1.113756      1.536717      7.241042
  C     -10.810037      0.351834      5.991314
  C     -10.036701      1.456999      6.685703
  O     -10.411970      2.631423      6.679488
  N      -8.885863      1.022896      7.296588
  C      -7.885430      1.772410      7.934603
  C      -6.768462      1.065736      8.412121
  C      -5.733929      1.737185      9.050494
  C      -5.815813      3.114068      9.221595
  F      -4.766854      3.749644      9.807041
  C      -6.902194      3.852348      8.740304
  C      -6.938089      5.348809      8.838604
  O      -6.614006      5.943962      9.855502
  C      -7.331664      6.101129      7.557081
  C      -6.537589      5.554644      6.396797
  C      -7.166815      4.910791      5.315413
  C      -6.390574      4.198066      4.405835
  N      -5.061836      4.137874      4.508978
  C      -4.426582      4.792350      5.542123
  C      -5.146758      5.539346      6.492249
  C      -7.937324      3.163016      8.088140
  C       0.173029     -3.167272      6.761756
  C      -0.617589     -3.003279      5.479182
  O      -1.180150     -1.955388      5.166066
  N      -0.646270     -4.133624      4.692454
  C      -1.231245     -4.250631      3.412973
  C      -0.575549     -5.036344      2.452209
  C      -1.104339     -5.179453      1.172591
  C      -2.279220     -4.508847      0.859776
  F      -2.792025     -4.649017     -0.393250
  C      -2.971328     -3.741184      1.798087
  C      -4.271235     -3.064822      1.467878
  O      -5.255240     -3.234502      2.169466
  C      -4.269377     -2.067006      0.305661
  C      -4.163088     -0.704741      0.956083
  C      -5.304340      0.111310      1.070112
  C      -5.242354      1.255549      1.857622
  N      -4.134730      1.579446      2.527651
  C      -3.012695      0.792624      2.439023
  C      -2.980369     -0.333683      1.595057
  C      -2.442070     -3.627970      3.091028
  C      -7.849996     -6.531372     13.538632
  C      -7.427691     -6.946986     12.142535
  O      -7.119806     -8.101053     11.852272
  N      -7.417806     -5.903303     11.239894
  C      -7.061597     -5.906894      9.881478
  C      -6.677488     -7.068118      9.182713
  C      -6.339272     -6.976069      7.836126
  C      -6.374409     -5.748935      7.185273
  F      -6.036752     -5.735390      5.869428
  C      -6.752571     -4.570045      7.845603
  C      -6.818590     -3.192117      7.247973
  O      -7.268159     -2.267899      7.921553
  C      -6.304866     -2.968494      5.835736
  C      -6.276719     -1.522352      5.438762
  C      -7.386910     -0.907705      4.842404
  C      -7.264399      0.438857      4.500177
  N      -6.182362      1.185315      4.710068
  C      -5.094389      0.611681      5.299658
  C      -5.134871     -0.767034      5.667012
  C      -7.095840     -4.687700      9.201234
  H     -10.304981      0.085366      5.050463
  H     -10.875399     -0.557568      6.605219
  H     -11.815878      0.716907      5.760392
  H      -8.653549      0.038584      7.168323
  H      -6.706477     -0.013603      8.256733
  H      -4.854371      1.198189      9.403552
  H      -7.131454      7.165374      7.742387
  H      -8.410761      5.982153      7.372755
  H      -8.252537      4.903979      5.224899
  H      -6.843646      3.631623      3.593215
  H      -4.628515      5.989972      7.340149
  H      -8.795559      3.701895      7.696876
  H       1.233566     -3.361363      6.541567
  H       0.090975     -2.247096      7.348266
  H      -0.205865     -4.012090      7.355166
  H      -0.046050     -4.902559      4.978649
  H       0.363635     -5.531263      2.707332
  H      -0.612083     -5.794797      0.419599
  H      -3.427266     -2.254560     -0.372286
  H      -5.215301     -2.161388     -0.243872
  H      -6.235871     -0.163811      0.577580
  H      -6.102755      1.912453      1.983502
  H      -2.085493     -0.954623      1.547129
  H      -2.972349     -3.024686      3.826266
  H      -7.905676     -7.423454     14.169800
  H      -7.120208     -5.830035     13.970528
  H      -8.829609     -6.031298     13.526681
  H      -7.687335     -4.994322     11.607610
  H      -6.649794     -8.023067      9.700494
  H      -6.045289     -7.863458      7.274774
  H      -6.935660     -3.560253      5.151009
  H      -5.301318     -3.417177      5.756787
  H      -8.299441     -1.463889      4.624008
  H      -8.104523      0.953061      4.015423
  H      -4.253058     -1.253957      6.083724
  H      -7.393319     -3.769114      9.712683
  N      -2.495942      3.882194      2.750572
  N      -1.994285      4.265766      1.680586
  H      -1.933212      5.300038      1.624840
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.102187976702
  N      -3.144712      4.483907      5.483233
  Mo     -3.218900      2.929029      4.071020
  N      -3.984997      1.414855      5.470528
  C      -2.908009      0.835801      6.258193
  C      -1.947500      1.939534      6.632523
  N      -1.408036      2.629504      5.408581
  C      -0.877524      3.974629      5.795353
  C      -2.033422      4.839915      6.309799
  C      -0.333996      1.760799      4.781027
  C      -0.690330      1.398197      3.339478
  N      -2.117562      1.293070      3.341576
  H      -1.757926      5.906887      6.214931
  H      -2.224403      4.660350      7.386111
  H      -0.446548      4.416755      4.887575
  H      -0.081054      3.864721      6.551315
  H      -0.183086      0.459894      3.051929
  H      -0.350360      2.191407      2.646371
  H      -0.273057      0.841046      5.377488
  H       0.632085      2.279422      4.850511
  H      -3.283868      0.394588      7.202056
  H      -2.384622      0.022983      5.722171
  H      -2.490113      2.680988      7.228304
  H      -1.098799      1.564215      7.228446
  C     -10.675915      0.107120      6.028144
  C      -9.938121      1.235880      6.722158
  O     -10.354991      2.396617      6.720472
  N      -8.767171      0.844041      7.322116
  C      -7.792430      1.630306      7.954673
  C      -6.655041      0.958878      8.434595
  C      -5.644107      1.660217      9.076507
  C      -5.769715      3.033798      9.249518
  F      -4.744742      3.698714      9.844007
  C      -6.876063      3.740569      8.764104
  C      -6.956911      5.235574      8.875355
  O      -6.651620      5.827812      9.900023
  C      -7.369525      5.996438      7.604270
  C      -6.565994      5.490941      6.432579
  C      -7.183619      4.856622      5.338787
  C      -6.394474      4.176147      4.416076
  N      -5.064966      4.140932      4.518754
  C      -4.440302      4.792231      5.561087
  C      -5.174872      5.505552      6.526302
  C      -7.886987      3.019634      8.106279
  C       0.046338     -3.223885      6.777761
  C      -0.715541     -3.033816      5.480844
  O      -1.226079     -1.965551      5.149081
  N      -0.782250     -4.168727      4.702756
  C      -1.348826     -4.268694      3.414359
  C      -0.710148     -5.089219      2.471081
  C      -1.221365     -5.220008      1.183078
  C      -2.361810     -4.503505      0.845137
  F      -2.859440     -4.630965     -0.415580
  C      -3.037645     -3.701170      1.766073
  C      -4.305258     -2.983857      1.402749
  O      -5.316278     -3.128475      2.070233
  C      -4.241422     -1.985533      0.242538
  C      -4.125895     -0.626961      0.899243
  C      -5.260494      0.199788      1.003104
  C      -5.201139      1.333018      1.805769
  N      -4.098844      1.640368      2.492130
  C      -2.979647      0.850110      2.407061
  C      -2.948610     -0.272914      1.558283
  C      -2.526522     -3.597835      3.066632
  C      -7.932525     -6.329772     13.563228
  C      -7.478053     -6.779937     12.188160
  O      -7.145637     -7.936774     11.938684
  N      -7.468363     -5.763597     11.254492
  C      -7.086405     -5.801993      9.903759
  C      -6.671144     -6.977559      9.247987
  C      -6.308714     -6.921466      7.905603
  C      -6.348917     -5.715176      7.217441
  F      -5.986750     -5.735834      5.907965
  C      -6.758418     -4.523119      7.833941
  C      -6.834844     -3.167125      7.190782
  O      -7.334511     -2.233052      7.815194
  C      -6.257020     -2.971382      5.799208
  C      -6.227595     -1.533108      5.379825
  C      -7.326849     -0.933894      4.749392
  C      -7.212745      0.414704      4.415293
  N      -6.145860      1.174631      4.654483
  C      -5.063617      0.611543      5.265360
  C      -5.098582     -0.767137      5.634202
  C      -7.126862     -4.604676      9.185663
  H     -10.185456     -0.105125      5.065944
  H     -10.678294     -0.821885      6.615366
  H     -11.705344      0.426101      5.834452
  H      -8.500866     -0.133601      7.200152
  H      -6.560179     -0.117379      8.279043
  H      -4.751492      1.144511      9.432402
  H      -7.194834      7.062002      7.807504
  H      -8.446290      5.856137      7.420602
  H      -8.269187      4.830669      5.249092
  H      -6.836169      3.612109      3.595695
  H      -4.665712      5.948359      7.383892
  H      -8.762307      3.531039      7.715365
  H       1.101655     -3.460685      6.574504
  H      -0.007795     -2.299419      7.360868
  H      -0.376247     -4.051107      7.366309
  H      -0.217710     -4.959617      5.001718
  H       0.202392     -5.621384      2.747151
  H      -0.741293     -5.861506      0.444071
  H      -3.381665     -2.191114     -0.407455
  H      -5.171477     -2.058813     -0.336691
  H      -6.187219     -0.064711      0.495718
  H      -6.059813      1.992102      1.934837
  H      -2.061540     -0.906038      1.521627
  H      -3.045334     -2.966377      3.786272
  H      -7.992697     -7.204455     14.218025
  H      -7.216736     -5.610603     13.989504
  H      -8.915832     -5.838759     13.518980
  H      -7.759963     -4.848980     11.590023
  H      -6.639080     -7.915860      9.795246
  H      -5.991899     -7.821226      7.377241
  H      -6.852748     -3.582149      5.099636
  H      -5.246021     -3.410140      5.776646
  H      -8.225418     -1.501417      4.505930
  H      -8.046967      0.920182      3.911207
  H      -4.223654     -1.241713      6.078293
  H      -7.450459     -3.676066      9.662137
  N      -2.489104      3.947573      2.767309
  N      -1.986434      4.369544      1.713012
  H      -1.956145      5.406300      1.679763
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.101789403464
  N      -3.167642      4.505330      5.513055
  Mo     -3.205713      2.975117      4.061421
  N      -3.960020      1.419066      5.435003
  C      -2.872788      0.845401      6.211239
  C      -1.929270      1.954447      6.603318
  N      -1.401144      2.679172      5.392535
  C      -0.892381      4.024248      5.812338
  C      -2.062793      4.855934      6.349592
  C      -0.311406      1.838235      4.750429
  C      -0.655076      1.494433      3.302491
  N      -2.080157      1.378138      3.290214
  H      -1.804748      5.929608      6.286655
  H      -2.248810      4.642696      7.420742
  H      -0.469737      4.495480      4.915349
  H      -0.093503      3.909383      6.564978
  H      -0.133515      0.568812      2.999862
  H      -0.315504      2.303887      2.626968
  H      -0.236249      0.910764      5.333051
  H       0.646898      2.369237      4.834226
  H      -3.231726      0.379436      7.150056
  H      -2.344867      0.047050      5.657378
  H      -2.482418      2.674649      7.214925
  H      -1.073414      1.581270      7.190060
  C     -10.459954     -0.333381      6.159092
  C      -9.774203      0.840888      6.828289
  O     -10.257390      1.976400      6.823049
  N      -8.569230      0.526019      7.403379
  C      -7.634181      1.376696      8.009923
  C      -6.459511      0.768222      8.482591
  C      -5.482561      1.519487      9.116114
  C      -5.679565      2.884868      9.290235
  F      -4.689786      3.599702      9.885595
  C      -6.823321      3.535714      8.809040
  C      -6.978041      5.025365      8.941817
  O      -6.698159      5.611037      9.977906
  C      -7.429675      5.798921      7.691128
  C      -6.614718      5.365655      6.499508
  C      -7.215418      4.750730      5.385445
  C      -6.407627      4.128818      4.438437
  N      -5.077912      4.133369      4.539904
  C      -4.468956      4.775133      5.598346
  C      -5.224317      5.430119      6.589189
  C      -7.798660      2.761754      8.154498
  C       0.009990     -3.269314      6.721264
  C      -0.742342     -3.049863      5.422372
  O      -1.205782     -1.963681      5.082079
  N      -0.856051     -4.185260      4.649826
  C      -1.421149     -4.265851      3.360847
  C      -0.814435     -5.117328      2.423475
  C      -1.325705     -5.232408      1.134309
  C      -2.433893     -4.470023      0.789206
  F      -2.933378     -4.579406     -0.472658
  C      -3.079257     -3.636953      1.704825
  C      -4.317190     -2.880498      1.322399
  O      -5.346454     -2.999678      1.965431
  C      -4.202494     -1.884148      0.163798
  C      -4.078606     -0.526427      0.822501
  C      -5.209032      0.307359      0.919873
  C      -5.153944      1.430609      1.735890
  N      -4.055645      1.726803      2.432899
  C      -2.935830      0.938049      2.346820
  C      -2.905234     -0.183109      1.494429
  C      -2.568944     -3.547516      3.006144
  C      -8.178496     -5.940635     13.604444
  C      -7.676569     -6.457308     12.269987
  O      -7.331651     -7.623501     12.090783
  N      -7.637378     -5.488813     11.287034
  C      -7.209963     -5.593676      9.953839
  C      -6.770441     -6.799591      9.373202
  C      -6.362945     -6.811604      8.042471
  C      -6.381053     -5.642251      7.292773
  F      -5.974601     -5.728327      5.998823
  C      -6.814402     -4.421812      7.833096
  C      -6.873462     -3.104077      7.116598
  O      -7.409234     -2.141665      7.667218
  C      -6.222550     -2.969327      5.750213
  C      -6.176329     -1.545582      5.292860
  C      -7.253857     -0.963404      4.613779
  C      -7.145339      0.387094      4.290367
  N      -6.096867      1.159584      4.569770
  C      -5.025143      0.604910      5.208591
  C      -5.060465     -0.772149      5.580718
  C      -7.228819     -4.434799      9.174008
  H      -9.992679     -0.496320      5.175820
  H     -10.376672     -1.269158      6.729065
  H     -11.515997     -0.084876      6.007508
  H      -8.246416     -0.439361      7.298774
  H      -6.310669     -0.300695      8.329531
  H      -4.566622      1.041148      9.465591
  H      -7.299545      6.864846      7.924675
  H      -8.501460      5.620063      7.510976
  H      -8.300023      4.692295      5.298466
  H      -6.831416      3.573266      3.603198
  H      -4.728485      5.857243      7.462562
  H      -8.704658      3.224666      7.772148
  H       1.054779     -3.548435      6.516779
  H      -0.005690     -2.344235      7.305766
  H      -0.447732     -4.079308      7.307222
  H      -0.320970     -4.996057      4.949932
  H       0.073680     -5.686081      2.706260
  H      -0.869257     -5.896946      0.400543
  H      -3.329850     -2.107325     -0.462813
  H      -5.119214     -1.940821     -0.438376
  H      -6.131759      0.048904      0.402019
  H      -6.013896      2.087266      1.873362
  H      -2.024578     -0.825987      1.466916
  H      -3.064139     -2.891305      3.719782
  H      -8.263241     -6.782375     14.298643
  H      -7.474905     -5.203082     14.019886
  H      -9.158155     -5.450668     13.503448
  H      -7.944140     -4.560376     11.566368
  H      -6.755540     -7.708537      9.968815
  H      -6.028043     -7.736692      7.572164
  H      -6.786006     -3.603474      5.044636
  H      -5.211233     -3.406076      5.796746
  H      -8.134448     -1.542513      4.336985
  H      -7.968039      0.885283      3.760485
  H      -4.200119     -1.234713      6.063314
  H      -7.572231     -3.484566      9.590407
  N      -2.495818      4.052511      2.796684
  N      -1.996614      4.543744      1.772252
  H      -2.008022      5.581485      1.786503
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.102683965403
  N      -3.151587      4.528755      5.485150
  Mo     -3.201055      2.964091      4.075003
  N      -3.962006      1.439474      5.474875
  C      -2.880854      0.878843      6.269006
  C      -1.935359      1.993595      6.642496
  N      -1.399434      2.685370      5.416585
  C      -0.881742      4.036530      5.803249
  C      -2.046362      4.889504      6.317438
  C      -0.314459      1.823292      4.797066
  C      -0.659488      1.449918      3.356396
  N      -2.085754      1.333562      3.348360
  H      -1.778920      5.959184      6.229730
  H      -2.238086      4.703426      7.392597
  H      -0.454771      4.482542      4.895483
  H      -0.084514      3.934793      6.559657
  H      -0.138702      0.516888      3.075416
  H      -0.318732      2.242881      2.662593
  H      -0.244691      0.910271      5.402750
  H       0.646749      2.350615      4.869392
  H      -3.250545      0.435235      7.214641
  H      -2.352000      0.066970      5.736485
  H      -2.488494      2.730202      7.234042
  H      -1.083761      1.631126      7.242070
  C     -10.559362      0.004503      5.950592
  C      -9.852879      1.134460      6.674122
  O     -10.294375      2.286345      6.687170
  N      -8.677073      0.760921      7.275370
  C      -7.727158      1.561267      7.926909
  C      -6.586170      0.906917      8.421705
  C      -5.599930      1.621310      9.086185
  C      -5.753439      2.991691      9.268047
  F      -4.753365      3.668720      9.889617
  C      -6.863395      3.682744      8.767871
  C      -6.980798      5.174742      8.893606
  O      -6.695700      5.764919      9.925521
  C      -7.402040      5.937045      7.625934
  C      -6.589741      5.457125      6.449645
  C      -7.197028      4.822689      5.350015
  C      -6.396803      4.161144      4.423180
  N      -5.066430      4.150736      4.523910
  C      -4.451045      4.809269      5.568926
  C      -5.198721      5.498239      6.542358
  C      -7.848667      2.947399      8.086264
  C      -0.225876     -3.313672      6.880868
  C      -0.929802     -3.091808      5.555882
  O      -1.341152     -1.994549      5.183630
  N      -1.067209     -4.236624      4.801542
  C      -1.597513     -4.320306      3.497195
  C      -0.992490     -5.209845      2.594660
  C      -1.469257     -5.334096      1.292659
  C      -2.542712     -4.544444      0.901555
  F      -3.010121     -4.665488     -0.371708
  C      -3.186477     -3.673954      1.782292
  C      -4.392331     -2.889465      1.359880
  O      -5.445603     -2.984180      1.968602
  C      -4.223510     -1.901110      0.201327
  C      -4.088413     -0.547263      0.862665
  C      -5.207852      0.301715      0.944568
  C      -5.149111      1.421202      1.764798
  N      -4.055452      1.701105      2.476818
  C      -2.944917      0.899327      2.403284
  C      -2.920211     -0.223093      1.553698
  C      -2.709413     -3.572066      3.094866
  C      -7.874770     -6.252026     13.542457
  C      -7.380461     -6.712662     12.184723
  O      -6.993551     -7.859010     11.967033
  N      -7.400747     -5.717900     11.227844
  C      -6.995449     -5.769715      9.884421
  C      -6.520051     -6.941068      9.262576
  C      -6.138338     -6.900479      7.924849
  C      -6.215884     -5.712281      7.209297
  F      -5.832648     -5.746445      5.905689
  C      -6.686466     -4.525505      7.790854
  C      -6.810401     -3.191316      7.110848
  O      -7.400734     -2.275717      7.681627
  C      -6.147837     -2.988900      5.758226
  C      -6.137431     -1.554986      5.327094
  C      -7.228504     -0.980562      4.658984
  C      -7.137628      0.372137      4.338504
  N      -6.097295      1.156743      4.613097
  C      -5.019442      0.615045      5.250145
  C      -5.035078     -0.765215      5.618828
  C      -7.075440     -4.591744      9.137644
  H     -10.091174     -0.126382      4.963088
  H     -10.501518     -0.956119      6.481149
  H     -11.608287      0.283813      5.803919
  H      -8.390721     -0.211132      7.151025
  H      -6.469643     -0.166038      8.259328
  H      -4.705142      1.118558      9.455137
  H      -7.247097      7.004248      7.836728
  H      -8.476602      5.779915      7.442512
  H      -8.282158      4.780008      5.260378
  H      -6.828825      3.590577      3.602277
  H      -4.697490      5.940878      7.404864
  H      -8.728592      3.444615      7.686975
  H       0.815241     -3.629607      6.714592
  H      -0.230143     -2.378110      7.448805
  H      -0.726358     -4.098067      7.466825
  H      -0.571820     -5.061126      5.131182
  H      -0.132717     -5.802240      2.914123
  H      -1.013706     -6.028008      0.586064
  H      -3.338583     -2.142617     -0.400730
  H      -5.124574     -1.940986     -0.425164
  H      -6.126998      0.055694      0.414291
  H      -6.002017      2.088176      1.892206
  H      -2.048874     -0.878941      1.538242
  H      -3.205850     -2.884409      3.778221
  H      -7.920248     -7.116166     14.212473
  H      -7.187940     -5.504487     13.967998
  H      -8.871289     -5.791409     13.472501
  H      -7.737578     -4.810032     11.538577
  H      -6.458018     -7.864725      9.831840
  H      -5.777573     -7.798533      7.422150
  H      -6.680991     -3.622635      5.028656
  H      -5.124016     -3.395375      5.807470
  H      -8.103366     -1.567488      4.381259
  H      -7.968119      0.860280      3.811144
  H      -4.164837     -1.217843      6.093749
  H      -7.449844     -3.667757      9.585296
  N      -2.479400      4.000771      2.782387
  N      -1.976268      4.450259      1.740383
  H      -1.984529      5.487873      1.715543
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.103041140196
  N      -3.149369      4.542536      5.488673
  Mo     -3.187079      2.974124      4.079392
  N      -3.945853      1.446247      5.482728
  C      -2.865360      0.892326      6.281983
  C      -1.925731      2.012052      6.653968
  N      -1.389516      2.702942      5.428055
  C      -0.878006      4.056972      5.813200
  C      -2.047024      4.906995      6.323557
  C      -0.301554      1.842615      4.811840
  C      -0.643831      1.461966      3.372098
  N      -2.070361      1.339871      3.361000
  H      -1.782935      5.977472      6.235804
  H      -2.240647      4.720914      7.398385
  H      -0.451614      4.503475      4.905413
  H      -0.081642      3.960035      6.571112
  H      -0.117732      0.530448      3.095380
  H      -0.305650      2.254044      2.675991
  H      -0.229476      0.932709      5.420931
  H       0.658905      2.371589      4.882970
  H      -3.236003      0.449691      7.227852
  H      -2.331632      0.079542      5.754304
  H      -2.483005      2.748549      7.241802
  H      -1.074706      1.653898      7.257059
  C     -10.524474     -0.071074      5.936878
  C      -9.826139      1.068844      6.652081
  O     -10.269522      2.220183      6.644051
  N      -8.657192      0.704511      7.272288
  C      -7.720160      1.513050      7.932016
  C      -6.583469      0.866165      8.448426
  C      -5.609659      1.589937      9.121851
  C      -5.772561      2.959995      9.291736
  F      -4.784724      3.644836      9.923673
  C      -6.878109      3.643953      8.772402
  C      -6.998310      5.136574      8.896740
  O      -6.725768      5.723222      9.933738
  C      -7.415110      5.905259      7.631222
  C      -6.596280      5.439327      6.454321
  C      -7.197191      4.805190      5.351102
  C      -6.390525      4.154528      4.422371
  N      -5.061131      4.153512      4.526366
  C      -4.451829      4.812454      5.573498
  C      -5.205765      5.492378      6.548864
  C      -7.849994      2.900373      8.081015
  C      -0.348819     -3.357239      6.882034
  C      -1.023492     -3.124982      5.543546
  O      -1.405382     -2.020713      5.160039
  N      -1.165837     -4.268900      4.788113
  C      -1.667775     -4.341667      3.472263
  C      -1.053943     -5.231055      2.575627
  C      -1.504262     -5.338757      1.262335
  C      -2.558863     -4.532280      0.854427
  F      -2.999133     -4.632027     -0.430276
  C      -3.210787     -3.662516      1.729490
  C      -4.396967     -2.857925      1.290531
  O      -5.466163     -2.955245      1.869186
  C      -4.189153     -1.853817      0.152047
  C      -4.057746     -0.510918      0.837127
  C      -5.176285      0.340100      0.918161
  C      -5.122198      1.449308      1.752321
  N      -4.034135      1.716242      2.477547
  C      -2.923797      0.914044      2.405782
  C      -2.895700     -0.199461      1.544366
  C      -2.762425     -3.578683      3.052389
  C      -7.854671     -6.177177     13.571912
  C      -7.360075     -6.652109     12.219317
  O      -6.968881     -7.799522     12.015078
  N      -7.384311     -5.668810     11.250830
  C      -6.979360     -5.734740      9.907953
  C      -6.502094     -6.911900      9.298909
  C      -6.121000     -6.885518      7.960570
  C      -6.200650     -5.705313      7.232153
  F      -5.818029     -5.752785      5.928645
  C      -6.673748     -4.513296      7.800856
  C      -6.801302     -3.187138      7.106293
  O      -7.406807     -2.271991      7.660975
  C      -6.122785     -2.990478      5.761322
  C      -6.112449     -1.558151      5.325483
  C      -7.203933     -0.987980      4.656369
  C      -7.113168      0.363750      4.330410
  N      -6.075689      1.152514      4.607132
  C      -4.997820      0.614587      5.248739
  C      -5.010875     -0.765379      5.617140
  C      -7.062389     -4.565298      9.148199
  H     -10.059342     -0.200750      4.947755
  H     -10.456253     -1.029360      6.470253
  H     -11.576555      0.197872      5.792587
  H      -8.367340     -0.269041      7.161509
  H      -6.461623     -0.207989      8.295402
  H      -4.717190      1.095625      9.508614
  H      -7.266763      6.971657      7.851000
  H      -8.488061      5.745024      7.440711
  H      -8.281820      4.753000      5.260934
  H      -6.816421      3.582365      3.599239
  H      -4.709583      5.935409      7.414081
  H      -8.726799      3.390949      7.666939
  H       0.690682     -3.687726      6.735061
  H      -0.350256     -2.422247      7.450830
  H      -0.871689     -4.134955      7.457120
  H      -0.689763     -5.101154      5.126630
  H      -0.207887     -5.835567      2.908597
  H      -1.041174     -6.031587      0.559593
  H      -3.291927     -2.095306     -0.431832
  H      -5.075342     -1.875649     -0.496299
  H      -6.090263      0.103536      0.375008
  H      -5.972667      2.120018      1.879752
  H      -2.026128     -0.857472      1.526971
  H      -3.267201     -2.892800      3.730530
  H      -7.902774     -7.034389     14.250527
  H      -7.165892     -5.427504     13.990459
  H      -8.849807     -5.714569     13.496726
  H      -7.723872     -4.758507     11.551275
  H      -6.438300     -7.829072      9.878349
  H      -5.759510     -7.788620      7.467641
  H      -6.646297     -3.628516      5.028495
  H      -5.097986     -3.392531      5.824497
  H      -8.077153     -1.578837      4.379789
  H      -7.943053      0.849422      3.799984
  H      -4.142688     -1.214496      6.097507
  H      -7.439316     -3.637418      9.585509
  N      -2.463679      4.009050      2.785618
  N      -1.953529      4.454657      1.745870
  H      -1.988072      5.490941      1.702001
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.103375156761
  N      -3.154760      4.562058      5.488918
  Mo     -3.182594      2.990573      4.078129
  N      -3.940362      1.459624      5.480966
  C      -2.858511      0.912600      6.282998
  C      -1.924355      2.036314      6.652746
  N      -1.388338      2.728525      5.427052
  C      -0.881499      4.084434      5.813571
  C      -2.053688      4.929807      6.324233
  C      -0.297322      1.872415      4.810649
  C      -0.638051      1.483133      3.373560
  N      -2.063501      1.358949      3.357573
  H      -1.793514      6.001289      6.237591
  H      -2.246322      4.742162      7.399007
  H      -0.456622      4.533011      4.906071
  H      -0.085105      3.990046      6.571678
  H      -0.109016      0.551677      3.101953
  H      -0.299358      2.273426      2.675071
  H      -0.216712      0.965225      5.423281
  H       0.660742      2.406499      4.877669
  H      -3.225514      0.468948      7.230043
  H      -2.323030      0.099766      5.757011
  H      -2.487487      2.771124      7.237567
  H      -1.073588      1.683441      7.259289
  C     -10.455441     -0.211190      5.974402
  C      -9.764291      0.949194      6.662714
  O     -10.217116      2.096897      6.628117
  N      -8.594570      0.605630      7.292787
  C      -7.668555      1.432396      7.944662
  C      -6.524450      0.802675      8.467314
  C      -5.560427      1.541178      9.138836
  C      -5.742331      2.909256      9.302671
  F      -4.764359      3.608050      9.934428
  C      -6.856373      3.577995      8.779645
  C      -6.995513      5.068775      8.911811
  O      -6.723549      5.650519      9.951958
  C      -7.428200      5.846910      7.657624
  C      -6.608204      5.406208      6.472670
  C      -7.205331      4.769776      5.368301
  C      -6.394020      4.137536      4.431233
  N      -5.064628      4.154602      4.531590
  C      -4.459481      4.817796      5.578530
  C      -5.218319      5.481292      6.561314
  C      -7.815897      2.819775      8.086142
  C      -0.482089     -3.432863      6.901972
  C      -1.123676     -3.175924      5.551254
  O      -1.494992     -2.066582      5.175647
  N      -1.251112     -4.307022      4.774143
  C      -1.721022     -4.354339      3.446038
  C      -1.089295     -5.229044      2.547381
  C      -1.510004     -5.311797      1.223137
  C      -2.552514     -4.495235      0.805106
  F      -2.963789     -4.569335     -0.490693
  C      -3.222406     -3.638580      1.679685
  C      -4.398868     -2.830686      1.217875
  O      -5.479366     -2.928492      1.773732
  C      -4.156743     -1.809802      0.101220
  C      -4.032958     -0.475994      0.807563
  C      -5.151857      0.375748      0.886798
  C      -5.102535      1.479695      1.728493
  N      -4.020059      1.739908      2.463544
  C      -2.910413      0.936817      2.395246
  C      -2.877385     -0.171994      1.527050
  C      -2.803793     -3.578851      3.014962
  C      -7.895877     -6.055949     13.595855
  C      -7.389115     -6.551244     12.255059
  O      -6.994061     -7.701097     12.072170
  N      -7.405830     -5.582903     11.271218
  C      -6.991027     -5.669426      9.932595
  C      -6.510741     -6.856043      9.344735
  C      -6.120745     -6.850655      8.008379
  C      -6.194733     -5.681720      7.261280
  F      -5.803133     -5.748808      5.961095
  C      -6.671275     -4.481180      7.808855
  C      -6.796001     -3.166458      7.093784
  O      -7.411094     -2.246488      7.629699
  C      -6.104036     -2.985802      5.753208
  C      -6.089822     -1.556620      5.307872
  C      -7.173559     -0.996145      4.620302
  C      -7.084139      0.353817      4.286951
  N      -6.055271      1.149738      4.576561
  C      -4.984076      0.620014      5.237000
  C      -4.994103     -0.757736      5.609692
  C      -7.068322     -4.511688      9.154313
  H     -10.001138     -0.346574      4.980731
  H     -10.367380     -1.161353      6.519154
  H     -11.513454      0.040163      5.839549
  H      -8.293337     -0.368319      7.198675
  H      -6.388042     -0.270609      8.322927
  H      -4.662216      1.059989      9.530827
  H      -7.292058      6.912056      7.891444
  H      -8.499817      5.675565      7.468612
  H      -8.289578      4.700491      5.284352
  H      -6.814577      3.561532      3.607887
  H      -4.725629      5.924908      7.428361
  H      -8.698301      3.297138      7.668587
  H       0.562440     -3.755528      6.773530
  H      -0.501197     -2.510307      7.490441
  H      -1.016400     -4.225060      7.446071
  H      -0.782931     -5.145490      5.108332
  H      -0.252823     -5.842535      2.888471
  H      -1.032771     -5.993521      0.518774
  H      -3.246513     -2.049638     -0.463281
  H      -5.026266     -1.814094     -0.569899
  H      -6.060503      0.145242      0.332142
  H      -5.951578      2.153102      1.854630
  H      -2.008211     -0.830817      1.509349
  H      -3.322213     -2.904868      3.695327
  H      -7.956355     -6.903865     14.285144
  H      -7.206322     -5.305462     14.011943
  H      -8.887077     -5.587864     13.504189
  H      -7.749827     -4.668822     11.554619
  H      -6.451584     -7.764317      9.938727
  H      -5.757329     -7.761768      7.531787
  H      -6.622437     -3.628831      5.021037
  H      -5.079643     -3.386245      5.829885
  H      -8.038444     -1.594626      4.333295
  H      -7.906334      0.832257      3.738608
  H      -4.129933     -1.199292      6.103776
  H      -7.448283     -3.577265      9.575068
  N      -2.465963      4.036010      2.789489
  N      -1.955093      4.504291      1.761480
  H      -2.023410      5.539246      1.720519
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.103090038223
  N      -3.160224      4.542715      5.469972
  Mo     -3.171935      2.991905      4.042461
  N      -3.926021      1.438055      5.411965
  C      -2.852432      0.886387      6.223227
  C      -1.927531      2.012510      6.617689
  N      -1.382688      2.720764      5.406856
  C      -0.886617      4.074484      5.809721
  C      -2.067440      4.910553      6.316974
  C      -0.282232      1.881739      4.787291
  C      -0.613468      1.512691      3.340197
  N      -2.038367      1.371599      3.319118
  H      -1.812648      5.983956      6.239107
  H      -2.269081      4.714191      7.388471
  H      -0.456828      4.533559      4.909876
  H      -0.095926      3.976651      6.573219
  H      -0.077257      0.587837      3.059940
  H      -0.282848      2.314621      2.652258
  H      -0.201460      0.964882      5.384221
  H       0.671020      2.422554      4.866526
  H      -3.236273      0.432548      7.158558
  H      -2.297820      0.084975      5.698591
  H      -2.500082      2.739001      7.203945
  H      -1.082411      1.656070      7.230345
  C     -10.668628     -0.285532      6.493086
  C      -9.902626      0.897096      7.051256
  O     -10.344774      2.047858      7.001620
  N      -8.688775      0.564864      7.599283
  C      -7.707763      1.408539      8.140380
  C      -6.534475      0.795367      8.614266
  C      -5.522246      1.557579      9.181717
  C      -5.685772      2.932609      9.294820
  F      -4.662985      3.654513      9.823152
  C      -6.830422      3.581273      8.817901
  C      -6.969402      5.072365      8.906106
  O      -6.675944      5.687395      9.920407
  C      -7.443147      5.804683      7.640615
  C      -6.624216      5.360262      6.454978
  C      -7.215131      4.719001      5.350763
  C      -6.396428      4.106968      4.405178
  N      -5.066512      4.135736      4.502341
  C      -4.470071      4.791441      5.556847
  C      -5.235569      5.445936      6.540569
  C      -7.836222      2.800989      8.224678
  C      -0.487749     -3.490265      6.857137
  C      -1.092959     -3.213920      5.494929
  O      -1.484185     -2.102336      5.143176
  N      -1.161672     -4.325122      4.681133
  C      -1.590472     -4.347988      3.336628
  C      -0.909248     -5.175247      2.429862
  C      -1.294842     -5.232255      1.092778
  C      -2.352118     -4.436946      0.671638
  F      -2.728633     -4.485359     -0.635703
  C      -3.067783     -3.625796      1.553198
  C      -4.261838     -2.836712      1.098849
  O      -5.341569     -2.976737      1.648488
  C      -4.042336     -1.785413      0.005678
  C      -3.960685     -0.465210      0.740815
  C      -5.102855      0.352867      0.835403
  C      -5.082855      1.442052      1.698023
  N      -4.007836      1.719111      2.438517
  C      -2.874606      0.950499      2.349898
  C      -2.812590     -0.140874      1.463303
  C      -2.684241     -3.594066      2.899311
  C      -8.125635     -5.916328     13.574490
  C      -7.568608     -6.437033     12.263807
  O      -7.160709     -7.587651     12.119967
  N      -7.555632     -5.490579     11.259402
  C      -7.091906     -5.603260      9.939076
  C      -6.584722     -6.799039      9.394114
  C      -6.145083     -6.818560      8.073614
  C      -6.197094     -5.665955      7.299830
  F      -5.756306     -5.757002      6.017453
  C      -6.698327     -4.456942      7.805010
  C      -6.798561     -3.156606      7.062132
  O      -7.441199     -2.233384      7.558253
  C      -6.088988     -3.006897      5.726198
  C      -6.063496     -1.587113      5.244001
  C      -7.142495     -1.039294      4.539829
  C      -7.052696      0.306545      4.184830
  N      -6.029152      1.109050      4.474161
  C      -4.959947      0.591126      5.147060
  C      -4.969839     -0.781685      5.535963
  C      -7.145360     -4.462355      9.135063
  H     -10.316732     -0.485433      5.469839
  H     -10.531919     -1.202709      7.081977
  H     -11.732127     -0.026907      6.449531
  H      -8.410069     -0.416582      7.530276
  H      -6.417217     -0.284498      8.514211
  H      -4.602804      1.089444      9.532967
  H      -7.328004      6.877637      7.847441
  H      -8.512897      5.603512      7.471250
  H      -8.298328      4.639479      5.265932
  H      -6.812580      3.536230      3.576307
  H      -4.746197      5.892477      7.407545
  H      -8.742656      3.265996      7.847476
  H       0.569560     -3.778348      6.756413
  H      -0.554572     -2.584805      7.467929
  H      -1.014129     -4.312416      7.363101
  H      -0.682498     -5.160048      5.007866
  H      -0.062941     -5.772692      2.774553
  H      -0.780252     -5.877549      0.380895
  H      -3.123918     -1.988225     -0.559821
  H      -4.907554     -1.800120     -0.670161
  H      -6.004122      0.112933      0.273401
  H      -5.944020      2.098751      1.821972
  H      -1.922601     -0.769910      1.428671
  H      -3.239235     -2.958963      3.587184
  H      -8.206858     -6.749689     14.278851
  H      -7.456293     -5.152813     13.998972
  H      -9.115095     -5.456641     13.436304
  H      -7.914216     -4.572557     11.509555
  H      -6.543291     -7.694358     10.008548
  H      -5.759047     -7.736687      7.630000
  H      -6.595572     -3.668059      5.002316
  H      -5.068847     -3.409054      5.827791
  H      -8.011119     -1.641906      4.268534
  H      -7.877350      0.777562      3.634197
  H      -4.111477     -1.216011      6.046748
  H      -7.542689     -3.521506      9.523353
  N      -2.445431      4.049662      2.768357
  N      -1.925153      4.512938      1.741543
  H      -2.005170      5.545818      1.689083
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.103062911394
  N      -3.208359      4.516956      5.513505
  Mo     -3.241401      2.991297      4.076093
  N      -3.999721      1.432536      5.409696
  C      -2.937883      0.850928      6.218007
  C      -2.003214      1.965880      6.640575
  N      -1.445393      2.684618      5.446012
  C      -0.939669      4.028342      5.860290
  C      -2.115190      4.872797      6.367282
  C      -0.351292      1.851239      4.816613
  C      -0.691161      1.508935      3.361063
  N      -2.117450      1.365354      3.348454
  H      -1.851062      5.944083      6.292275
  H      -2.326338      4.674517      7.436400
  H      -0.503021      4.490241      4.965273
  H      -0.152413      3.916669      6.625268
  H      -0.165522      0.581281      3.070254
  H      -0.367246      2.316640      2.678983
  H      -0.276799      0.921207      5.393677
  H       0.602742      2.389785      4.898601
  H      -3.346351      0.389180      7.138311
  H      -2.373386      0.059682      5.689227
  H      -2.572985      2.690514      7.232472
  H      -1.167180      1.591436      7.255498
  C     -10.386397     -0.187682      6.098493
  C      -9.669888      0.967906      6.768800
  O     -10.161784      2.096103      6.836892
  N      -8.443092      0.630245      7.285846
  C      -7.498351      1.455494      7.915164
  C      -6.294566      0.865342      8.335635
  C      -5.316875      1.628585      8.963828
  C      -5.543786      2.980057      9.188808
  F      -4.548792      3.714112      9.757363
  C      -6.725590      3.598207      8.773564
  C      -6.946633      5.063845      8.950464
  O      -6.656089      5.650296      9.981867
  C      -7.472535      5.805419      7.716545
  C      -6.665765      5.376278      6.515560
  C      -7.265836      4.744223      5.411888
  C      -6.455155      4.135487      4.455832
  N      -5.123277      4.146931      4.545610
  C      -4.520962      4.783314      5.606285
  C      -5.276888      5.446343      6.591380
  C      -7.696326      2.822895      8.125283
  C      -0.659484     -3.609272      6.920795
  C      -1.206528     -3.295464      5.544932
  O      -1.635289     -2.183261      5.237420
  N      -1.182800     -4.365206      4.673710
  C      -1.552169     -4.343849      3.307556
  C      -0.801794     -5.099360      2.394085
  C      -1.137155     -5.117199      1.041741
  C      -2.214812     -4.354839      0.613441
  F      -2.541326     -4.371256     -0.707552
  C      -2.995475     -3.609992      1.498686
  C      -4.218190     -2.851713      1.054483
  O      -5.290682     -3.046231      1.605819
  C      -4.039579     -1.765318     -0.011536
  C      -4.004202     -0.464147      0.755368
  C      -5.169129      0.316046      0.873776
  C      -5.172125      1.392101      1.755003
  N      -4.101811      1.690166      2.495263
  C      -2.949783      0.952259      2.379917
  C      -2.861076     -0.118112      1.474039
  C      -2.659382     -3.618673      2.859143
  C      -8.016235     -5.982413     13.696366
  C      -7.497301     -6.487812     12.364333
  O      -7.098386     -7.637434     12.193681
  N      -7.508800     -5.529025     11.372545
  C      -7.082127     -5.626860     10.038772
  C      -6.595652     -6.817144      9.463703
  C      -6.191867     -6.819030      8.132060
  C      -6.260624     -5.656066      7.375069
  F      -5.854359     -5.730254      6.081295
  C      -6.740951     -4.452127      7.911296
  C      -6.851563     -3.138787      7.195048
  O      -7.467079     -2.224558      7.737390
  C      -6.217088     -2.981599      5.820237
  C      -6.183617     -1.559918      5.323136
  C      -7.282019     -0.997583      4.659757
  C      -7.182912      0.342798      4.278039
  N      -6.133671      1.127194      4.514742
  C      -5.048164      0.600379      5.150912
  C      -5.066378     -0.767980      5.554792
  C      -7.151309     -4.474856      9.253142
  H     -10.036812     -0.291406      5.060926
  H     -10.193949     -1.137989      6.614247
  H     -11.460338      0.022841      6.085045
  H      -8.127504     -0.323208      7.112221
  H      -6.123725     -0.193456      8.142100
  H      -4.371880      1.186778      9.268281
  H      -7.373235      6.877554      7.933361
  H      -8.539949      5.579622      7.565401
  H      -8.349413      4.670688      5.331365
  H      -6.882442      3.580669      3.622407
  H      -4.778720      5.884028      7.457162
  H      -8.620726      3.276260      7.780814
  H       0.414528     -3.841596      6.869102
  H      -0.805388     -2.736391      7.563999
  H      -1.167679     -4.478314      7.363416
  H      -0.687113     -5.195083      4.987216
  H       0.057217     -5.674576      2.744595
  H      -0.571519     -5.708539      0.322407
  H      -3.117388     -1.921593     -0.584877
  H      -4.903100     -1.792764     -0.688034
  H      -6.067422      0.068221      0.311238
  H      -6.044498      2.030565      1.876048
  H      -1.948448     -0.711093      1.416148
  H      -3.263413     -3.041150      3.556767
  H      -8.082096     -6.824870     14.390907
  H      -7.335147     -5.225762     14.113094
  H      -9.007297     -5.518807     13.588513
  H      -7.856182     -4.612474     11.642282
  H      -6.541181     -7.720890     10.064134
  H      -5.820432     -7.731336      7.665330
  H      -6.766064     -3.636122      5.122209
  H      -5.204271     -3.405595      5.867870
  H      -8.179309     -1.583454      4.445227
  H      -8.025560      0.822686      3.764517
  H      -4.196329     -1.216241      6.035896
  H      -7.529759     -3.538035      9.667747
  N      -2.495575      4.039837      2.803495
  N      -1.968164      4.471236      1.763823
  H      -2.031873      5.503101      1.690974
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.105416705458
  N      -3.191475      4.561032      5.443948
  Mo     -3.219644      3.001566      4.034237
  N      -3.959779      1.465722      5.418450
  C      -2.882671      0.914565      6.226000
  C      -1.952986      2.043227      6.607718
  N      -1.414551      2.739991      5.389825
  C      -0.914980      4.097080      5.774136
  C      -2.092018      4.941447      6.277688
  C      -0.320572      1.894056      4.772204
  C      -0.660450      1.520450      3.328291
  N      -2.085767      1.380498      3.314441
  H      -1.837317      6.013284      6.181074
  H      -2.287956      4.761340      7.352880
  H      -0.490120      4.544703      4.866200
  H      -0.119710      4.007045      6.533857
  H      -0.131671      0.590502      3.050773
  H      -0.333144      2.317869      2.634597
  H      -0.242056      0.976745      5.369825
  H       0.633606      2.434130      4.841504
  H      -3.265950      0.473693      7.166609
  H      -2.328545      0.110894      5.706202
  H      -2.520547      2.775495      7.191784
  H      -1.105336      1.689506      7.218548
  C     -10.430595     -0.245825      6.308676
  C      -9.715496      0.937670      6.929691
  O     -10.194105      2.074691      6.916919
  N      -8.499162      0.620273      7.481390
  C      -7.553907      1.471672      8.070996
  C      -6.368284      0.881679      8.541020
  C      -5.380803      1.656172      9.134676
  C      -5.579405      3.023652      9.276123
  F      -4.574385      3.763404      9.816002
  C      -6.742277      3.647617      8.812610
  C      -6.927696      5.130506      8.915570
  O      -6.642226      5.752269      9.928383
  C      -7.449463      5.838528      7.657007
  C      -6.645229      5.386604      6.463477
  C      -7.248637      4.729739      5.375360
  C      -6.440912      4.111442      4.424166
  N      -5.109011      4.144545      4.501194
  C      -4.502235      4.810083      5.543494
  C      -5.255926      5.476437      6.527362
  C      -7.725000      2.855658      8.198688
  C      -0.834113     -3.625405      7.048839
  C      -1.348782     -3.309025      5.659184
  O      -1.744237     -2.192453      5.328361
  N      -1.335192     -4.387510      4.800137
  C      -1.678513     -4.372051      3.429963
  C      -0.935046     -5.165517      2.542769
  C      -1.245771     -5.194664      1.185611
  C      -2.292476     -4.407167      0.725519
  F      -2.597171     -4.435241     -0.600721
  C      -3.067271     -3.625762      1.584085
  C      -4.256461     -2.848005      1.092236
  O      -5.348023     -2.997369      1.616875
  C      -4.021206     -1.801688     -0.001217
  C      -3.964935     -0.478486      0.728633
  C      -5.112164      0.333284      0.804937
  C      -5.103219      1.436781      1.650908
  N      -4.039716      1.729359      2.402855
  C      -2.911245      0.951387      2.343528
  C      -2.829025     -0.142980      1.463397
  C      -2.754797     -3.618753      2.949974
  C      -8.011868     -6.095423     13.558217
  C      -7.460443     -6.574384     12.229348
  O      -7.033391     -7.713301     12.052912
  N      -7.477141     -5.604594     11.247440
  C      -7.027732     -5.678616      9.919604
  C      -6.506834     -6.852536      9.340764
  C      -6.083136     -6.833495      8.015295
  C      -6.165114     -5.664957      7.268384
  F      -5.738799     -5.719206      5.979617
  C      -6.680985     -4.476639      7.807557
  C      -6.813204     -3.161754      7.097935
  O      -7.434415     -2.252280      7.645775
  C      -6.144782     -2.973419      5.745464
  C      -6.125327     -1.541988      5.290994
  C      -7.215211     -0.980475      4.613852
  C      -7.130169      0.369634      4.275692
  N      -6.092645      1.159132      4.544147
  C      -5.010394      0.630310      5.184639
  C      -5.022892     -0.743739      5.569483
  C      -7.109922     -4.520475      9.143343
  H     -10.063252     -0.393211      5.281928
  H     -10.257466     -1.177578      6.864277
  H     -11.503063     -0.027854      6.266641
  H      -8.189355     -0.349653      7.378963
  H      -6.217911     -0.189709      8.412556
  H      -4.450208      1.203680      9.475635
  H      -7.354627      6.916996      7.845576
  H      -8.516465      5.607993      7.512262
  H      -8.332530      4.645199      5.305537
  H      -6.867633      3.536505      3.603977
  H      -4.755019      5.937165      7.380261
  H      -8.637232      3.307326      7.819362
  H       0.234891     -3.884673      7.015853
  H      -0.968423     -2.745375      7.685146
  H      -1.372840     -4.478650      7.485997
  H      -0.866035     -5.226437      5.130993
  H      -0.100962     -5.761276      2.918952
  H      -0.684526     -5.815039      0.486962
  H      -3.089438     -2.001776     -0.544799
  H      -4.869558     -1.826396     -0.697938
  H      -6.007912      0.085588      0.237549
  H      -5.970609      2.087505      1.754440
  H      -1.932069     -0.762768      1.441763
  H      -3.350104     -3.006098      3.625100
  H      -8.070972     -6.947173     14.242461
  H      -7.352100     -5.330239     13.994332
  H      -9.010632     -5.650295     13.440715
  H      -7.849892     -4.699309     11.521979
  H      -6.442088     -7.760854      9.933783
  H      -5.685719     -7.733845      7.545989
  H      -6.671602     -3.617795      5.021058
  H      -5.124530     -3.382654      5.807878
  H      -8.091457     -1.573303      4.351820
  H      -7.965044      0.849544      3.749196
  H      -4.152754     -1.193249      6.047562
  H      -7.516164     -3.596086      9.560445
  N      -2.502942      4.042534      2.740526
  N      -1.992234      4.486374      1.698950
  H      -2.081291      5.517162      1.625094
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.106078020952
  N      -3.194912      4.582015      5.440382
  Mo     -3.213927      3.020544      4.029697
  N      -3.962812      1.481194      5.409825
  C      -2.891372      0.937343      6.229366
  C      -1.965770      2.066764      6.613462
  N      -1.418951      2.759535      5.396551
  C      -0.920659      4.116748      5.782707
  C      -2.099795      4.961628      6.279803
  C      -0.322450      1.911182      4.783701
  C      -0.655107      1.536238      3.338135
  N      -2.080698      1.397572      3.321361
  H      -1.843747      6.033176      6.184113
  H      -2.301248      4.781929      7.354075
  H      -0.490544      4.563992      4.877027
  H      -0.129837      4.026705      6.547029
  H      -0.124700      0.606491      3.062567
  H      -0.325051      2.334097      2.645694
  H      -0.248713      0.994516      5.382241
  H       0.632969      2.448461      4.857881
  H      -3.279919      0.498083      7.168556
  H      -2.334001      0.130594      5.716425
  H      -2.537419      2.800554      7.191610
  H      -1.122448      1.714392      7.231105
  C     -10.301004     -0.364241      6.302434
  C      -9.610442      0.839574      6.911626
  O     -10.116385      1.965087      6.892069
  N      -8.386154      0.555255      7.463087
  C      -7.467296      1.433559      8.053281
  C      -6.269815      0.874930      8.533615
  C      -5.307443      1.675255      9.134391
  C      -5.543278      3.037078      9.272199
  F      -4.562661      3.802180      9.820453
  C      -6.717700      3.632450      8.798966
  C      -6.937819      5.112867      8.905474
  O      -6.659080      5.736065      9.919318
  C      -7.462883      5.822276      7.647737
  C      -6.653346      5.386628      6.452163
  C      -7.250899      4.734612      5.357905
  C      -6.438056      4.124323      4.406493
  N      -5.106964      4.162898      4.488901
  C      -4.505642      4.826460      5.535555
  C      -5.264628      5.485337      6.520036
  C      -7.674654      2.814364      8.177284
  C      -1.072877     -3.727887      7.118776
  C      -1.541531     -3.372939      5.721465
  O      -1.927662     -2.248271      5.407071
  N      -1.495443     -4.427791      4.834537
  C      -1.795632     -4.378210      3.456027
  C      -1.029568     -5.154400      2.572614
  C      -1.304520     -5.154460      1.207354
  C      -2.338196     -4.355992      0.735846
  F      -2.610637     -4.358778     -0.597756
  C      -3.133051     -3.589978      1.590175
  C      -4.311158     -2.804009      1.087733
  O      -5.407761     -2.947461      1.602139
  C      -4.060391     -1.756279     -0.000368
  C      -3.990997     -0.438069      0.737966
  C      -5.135024      0.377004      0.834548
  C      -5.114290      1.469984      1.693675
  N      -4.040948      1.751012      2.435698
  C      -2.911873      0.975612      2.350880
  C      -2.844793     -0.113272      1.462410
  C      -2.855986     -3.611353      2.962648
  C      -8.034062     -6.044596     13.535702
  C      -7.445513     -6.528978     12.224901
  O      -6.988686     -7.659985     12.073279
  N      -7.464101     -5.573107     11.229201
  C      -6.986184     -5.654670      9.911831
  C      -6.429146     -6.824728      9.359307
  C      -5.979100     -6.814135      8.042389
  C      -6.070087     -5.657372      7.278436
  F      -5.617423     -5.719593      5.998851
  C      -6.621455     -4.473121      7.791172
  C      -6.764795     -3.171039      7.060855
  O      -7.412497     -2.264550      7.583790
  C      -6.074590     -2.988141      5.720248
  C      -6.073949     -1.561918      5.255261
  C      -7.158408     -1.027327      4.549772
  C      -7.088042      0.320909      4.199529
  N      -6.071400      1.132595      4.486201
  C      -4.996866      0.628988      5.159899
  C      -4.993023     -0.741735      5.553882
  C      -7.076717     -4.508626      9.118488
  H      -9.946839     -0.496616      5.269278
  H     -10.091892     -1.292934      6.850810
  H     -11.380252     -0.177674      6.278615
  H      -8.052424     -0.409976      7.370449
  H      -6.091135     -0.193501      8.409397
  H      -4.368365      1.246044      9.485239
  H      -7.381328      6.901028      7.841541
  H      -8.526945      5.581190      7.499527
  H      -8.334241      4.644219      5.285552
  H      -6.859027      3.552330      3.581320
  H      -4.768311      5.944943      7.376432
  H      -8.596423      3.241320      7.792266
  H      -0.002076     -3.982098      7.113876
  H      -1.232223     -2.867637      7.776091
  H      -1.622455     -4.595643      7.511514
  H      -1.037076     -5.275276      5.158904
  H      -0.207625     -5.760692      2.958719
  H      -0.726375     -5.762135      0.511153
  H      -3.128845     -1.962737     -0.541776
  H      -4.907190     -1.769300     -0.699655
  H      -6.037911      0.137227      0.275005
  H      -5.978069      2.124613      1.814051
  H      -1.951324     -0.737511      1.425270
  H      -3.466641     -3.010594      3.633884
  H      -8.091549     -6.888862     14.229403
  H      -7.397302     -5.262162     13.975663
  H      -9.038172     -5.619427     13.392260
  H      -7.863067     -4.673060     11.483644
  H      -6.357841     -7.723775      9.965657
  H      -5.554130     -7.712268      7.593219
  H      -6.577016     -3.649169      4.993044
  H      -5.047559     -3.376875      5.806798
  H      -8.017629     -1.639963      4.274397
  H      -7.918723      0.781487      3.649412
  H      -4.125894     -1.171411      6.054121
  H      -7.510272     -3.587664      9.515231
  N      -2.485939      4.063129      2.743405
  N      -1.963327      4.511219      1.710510
  H      -2.064870      5.540630      1.631749
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.106615361226
  N      -3.197428      4.600911      5.421389
  Mo     -3.221074      3.041504      4.011205
  N      -3.975956      1.502524      5.383345
  C      -2.909496      0.952917      6.206323
  C      -1.982390      2.079747      6.597848
  N      -1.428508      2.772862      5.384476
  C      -0.926292      4.127803      5.771819
  C      -2.103429      4.978028      6.263460
  C      -0.333394      1.922561      4.774506
  C      -0.662830      1.554486      3.325720
  N      -2.089407      1.417581      3.305641
  H      -1.842521      6.048173      6.165508
  H      -2.309759      4.801806      7.337360
  H      -0.490492      4.572825      4.867738
  H      -0.139019      4.034554      6.539393
  H      -0.134489      0.624025      3.048775
  H      -0.330267      2.353855      2.636435
  H      -0.267473      1.003197      5.369208
  H       0.623898      2.455640      4.854440
  H      -3.305544      0.513192      7.141862
  H      -2.351915      0.144079      5.694228
  H      -2.554689      2.813669      7.175377
  H      -1.142984      1.723111      7.218587
  C     -10.247477     -0.336980      6.297814
  C      -9.550657      0.864837      6.903613
  O     -10.064742      1.986924      6.907771
  N      -8.315130      0.582190      7.430382
  C      -7.399087      1.462275      8.021881
  C      -6.193354      0.913835      8.494640
  C      -5.237090      1.721093      9.098620
  C      -5.487322      3.079355      9.246789
  F      -4.512866      3.852751      9.795115
  C      -6.669836      3.663873      8.781650
  C      -6.909709      5.140739      8.894729
  O      -6.632784      5.765930      9.907726
  C      -7.455635      5.841750      7.641367
  C      -6.651933      5.409793      6.440248
  C      -7.252953      4.758871      5.347284
  C      -6.443184      4.149756      4.392410
  N      -5.111305      4.187621      4.470027
  C      -4.507335      4.848570      5.517292
  C      -5.263216      5.508765      6.502714
  C      -7.619556      2.839953      8.157278
  C      -1.551692     -3.884303      7.298034
  C      -1.893919     -3.471606      5.880123
  O      -2.271577     -2.337962      5.583974
  N      -1.745360     -4.484847      4.955777
  C      -1.929372     -4.388589      3.558969
  C      -1.087629     -5.131204      2.716360
  C      -1.260010     -5.099138      1.334370
  C      -2.269241     -4.304652      0.805555
  F      -2.446659     -4.288406     -0.543776
  C      -3.134064     -3.567803      1.617054
  C      -4.297220     -2.793680      1.064565
  O      -5.408596     -2.938970      1.546760
  C      -4.023255     -1.752009     -0.023444
  C      -3.977131     -0.432404      0.713366
  C      -5.126784      0.375004      0.798379
  C      -5.119501      1.468742      1.657203
  N      -4.053834      1.758211      2.408235
  C      -2.917101      0.991322      2.331584
  C      -2.838352     -0.098187      1.446050
  C      -2.956093     -3.618733      3.004955
  C      -7.887018     -6.140730     13.502917
  C      -7.298179     -6.600626     12.183503
  O      -6.818728     -7.720185     12.017908
  N      -7.343424     -5.635925     11.197136
  C      -6.872744     -5.695041      9.876029
  C      -6.297198     -6.848537      9.307648
  C      -5.855940     -6.815389      7.988185
  C      -5.974268     -5.652913      7.236715
  F      -5.528241     -5.693615      5.953932
  C      -6.543893     -4.484339      7.765677
  C      -6.711541     -3.176204      7.052226
  O      -7.365001     -2.284922      7.594412
  C      -6.053631     -2.974745      5.698856
  C      -6.074049     -1.545940      5.241992
  C      -7.166984     -1.018186      4.543880
  C      -7.106737      0.330683      4.192052
  N      -6.091550      1.147703      4.469962
  C      -5.010605      0.650162      5.136831
  C      -4.998108     -0.718529      5.535360
  C      -6.989678     -4.542714      9.095464
  H      -9.927643     -0.448474      5.251511
  H     -10.005854     -1.270829      6.823271
  H     -11.329170     -0.164029      6.314715
  H      -7.979618     -0.381998      7.326624
  H      -6.003237     -0.152659      8.363502
  H      -4.292015      1.300826      9.444518
  H      -7.385388      6.922098      7.830229
  H      -8.517972      5.587210      7.503629
  H      -8.336406      4.667024      5.278735
  H      -6.867292      3.581205      3.566531
  H      -4.763590      5.969235      7.356681
  H      -8.546978      3.259951      7.778828
  H      -0.480745     -4.122701      7.383748
  H      -1.788261     -3.057305      7.974509
  H      -2.119434     -4.777025      7.598350
  H      -1.306135     -5.339705      5.286966
  H      -0.290333     -5.739943      3.147729
  H      -0.624699     -5.683213      0.668499
  H      -3.077753     -1.953401     -0.541453
  H      -4.851763     -1.774711     -0.743887
  H      -6.023722      0.130533      0.231435
  H      -5.987373      2.119895      1.765516
  H      -1.939265     -0.714523      1.413835
  H      -3.622103     -3.042686      3.643964
  H      -7.924523     -6.993087     14.188012
  H      -7.261879     -5.351321     13.946963
  H      -8.899578     -5.732533     13.370116
  H      -7.759201     -4.746717     11.462562
  H      -6.205008     -7.752363      9.903962
  H      -5.416732     -7.700430      7.526858
  H      -6.562414     -3.637301      4.977083
  H      -5.021635     -3.353611      5.763203
  H      -8.024880     -1.636233      4.274268
  H      -7.944740      0.786143      3.648882
  H      -4.124065     -1.144536      6.026441
  H      -7.435955     -3.633956      9.505842
  N      -2.483731      4.081138      2.727419
  N      -1.955014      4.522380      1.694469
  H      -2.062288      5.550370      1.605878
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.106630203564
  N      -3.208571      4.603468      5.418163
  Mo     -3.239846      3.038203      4.018521
  N      -4.026937      1.518000      5.387243
  C      -2.975080      0.952263      6.217912
  C      -2.034373      2.065816      6.618223
  N      -1.461271      2.754260      5.411832
  C      -0.948062      4.104711      5.798980
  C      -2.119772      4.972787      6.270824
  C      -0.367643      1.896166      4.814275
  C      -0.686835      1.529321      3.363211
  N      -2.113994      1.399572      3.332990
  H      -1.843360      6.038551      6.167591
  H      -2.342200      4.807404      7.343212
  H      -0.495704      4.539894      4.898233
  H      -0.171142      4.005596      6.576363
  H      -0.162418      0.595242      3.091677
  H      -0.344595      2.325130      2.675089
  H      -0.313926      0.976439      5.411070
  H       0.591805      2.424033      4.901872
  H      -3.388536      0.522963      7.150151
  H      -2.428760      0.130784      5.713707
  H      -2.601869      2.805809      7.192737
  H      -1.205173      1.697210      7.245937
  C     -10.331995     -0.183703      6.301956
  C      -9.603627      0.998934      6.908322
  O     -10.104914      2.126099      6.947026
  N      -8.357411      0.694496      7.397018
  C      -7.426032      1.558757      7.987942
  C      -6.220400      1.001371      8.452221
  C      -5.256468      1.801158      9.058307
  C      -5.498394      3.160148      9.215340
  F      -4.516833      3.927410      9.760843
  C      -6.679034      3.751598      8.756948
  C      -6.915390      5.228438      8.865890
  O      -6.636514      5.860195      9.874059
  C      -7.461419      5.914894      7.605562
  C      -6.659002      5.461056      6.410924
  C      -7.261872      4.806912      5.320910
  C      -6.454238      4.181312      4.374588
  N      -5.121407      4.206664      4.455650
  C      -4.516098      4.866727      5.503311
  C      -5.269755      5.543479      6.478804
  C      -7.635370      2.936583      8.132725
  C      -1.441998     -4.085722      7.293100
  C      -1.771115     -3.607141      5.893160
  O      -2.108348     -2.451645      5.644211
  N      -1.650379     -4.584296      4.930216
  C      -1.850246     -4.449534      3.537733
  C      -1.006310     -5.169681      2.678721
  C      -1.179220     -5.109658      1.299450
  C      -2.194942     -4.314320      0.787354
  F      -2.373126     -4.285958     -0.561487
  C      -3.070066     -3.601292      1.611116
  C      -4.247551     -2.838592      1.066488
  O      -5.354019     -2.997186      1.558588
  C      -3.994300     -1.781211     -0.012411
  C      -3.962876     -0.462836      0.725803
  C      -5.120651      0.332879      0.804280
  C      -5.128307      1.431193      1.655974
  N      -4.071682      1.732357      2.413279
  C      -2.930236      0.971238      2.350070
  C      -2.832759     -0.117127      1.465573
  C      -2.888659     -3.677663      3.000817
  C      -7.806513     -6.256582     13.501604
  C      -7.215500     -6.679662     12.170990
  O      -6.703818     -7.781470     11.985037
  N      -7.298434     -5.702876     11.199011
  C      -6.836539     -5.728897      9.873856
  C      -6.232882     -6.856914      9.283646
  C      -5.802803     -6.790783      7.961862
  C      -5.960545     -5.621228      7.228878
  F      -5.521309     -5.630356      5.942982
  C      -6.558228     -4.476893      7.779950
  C      -6.760677     -3.161020      7.090194
  O      -7.419993     -2.290963      7.659436
  C      -6.136326     -2.931840      5.726328
  C      -6.167137     -1.498845      5.280867
  C      -7.260928     -0.963770      4.588311
  C      -7.191586      0.385163      4.234786
  N      -6.163337      1.192282      4.497732
  C      -5.081510      0.684580      5.153985
  C      -5.085560     -0.679204      5.567804
  C      -6.991370     -4.568599      9.112056
  H     -10.060574     -0.267283      5.239987
  H     -10.067526     -1.131482      6.789537
  H     -11.411006     -0.008247      6.373352
  H      -8.040479     -0.273437      7.275768
  H      -6.036437     -0.066443      8.314521
  H      -4.311567      1.377010      9.399221
  H      -7.389836      6.997772      7.777560
  H      -8.524275      5.659551      7.472477
  H      -8.345814      4.725373      5.247843
  H      -6.881449      3.613838      3.549584
  H      -4.768114      6.007383      7.329571
  H      -8.561196      3.364599      7.760192
  H      -0.379673     -4.362400      7.368850
  H      -1.651504     -3.277483      8.000533
  H      -2.038686     -4.970188      7.560732
  H      -1.224353     -5.457181      5.229759
  H      -0.202887     -5.780283      3.095884
  H      -0.540303     -5.674899      0.621040
  H      -3.048265     -1.968046     -0.533616
  H      -4.824331     -1.808451     -0.730510
  H      -6.012380      0.080054      0.232919
  H      -6.001721      2.075830      1.751448
  H      -1.927149     -0.724127      1.440331
  H      -3.561697     -3.126025      3.654356
  H      -7.815443     -7.120219     14.173370
  H      -7.199765     -5.457349     13.953337
  H      -8.830751     -5.874161     13.382561
  H      -7.738580     -4.830395     11.480231
  H      -6.110540     -7.766707      9.865196
  H      -5.341865     -7.655662      7.483741
  H      -6.653001     -3.591253      5.006781
  H      -5.101816     -3.305247      5.767314
  H      -8.125598     -1.575685      4.323694
  H      -8.030711      0.846921      3.698774
  H      -4.212635     -1.114474      6.050035
  H      -7.457586     -3.678593      9.540762
  N      -2.474693      4.057282      2.733860
  N      -1.928172      4.472784      1.698644
  H      -2.025326      5.499714      1.589564
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.107598839887
  N      -3.210371      4.627202      5.398587
  Mo     -3.219030      3.051997      4.005649
  N      -3.990746      1.531059      5.385849
  C      -2.931404      0.982091      6.219074
  C      -2.002544      2.108908      6.609270
  N      -1.438848      2.797994      5.398882
  C      -0.942863      4.156864      5.780258
  C      -2.125621      5.012030      6.249602
  C      -0.334825      1.949200      4.805522
  C      -0.650990      1.566255      3.358198
  N      -2.076580      1.421518      3.329023
  H      -1.862654      6.080931      6.143571
  H      -2.345136      4.846842      7.322651
  H      -0.496757      4.593973      4.877394
  H      -0.164270      4.071213      6.557571
  H      -0.115037      0.636989      3.092439
  H      -0.317826      2.361622      2.665002
  H      -0.267339      1.036055      5.410612
  H       0.618616      2.488684      4.887660
  H      -3.335652      0.554093      7.156084
  H      -2.377748      0.162443      5.719198
  H      -2.578306      2.845933      7.179403
  H      -1.168374      1.754584      7.238347
  C     -10.261332     -0.342688      6.392277
  C      -9.565487      0.871706      6.973461
  O     -10.087361      1.990095      6.962958
  N      -8.319013      0.607087      7.484788
  C      -7.406570      1.501932      8.060154
  C      -6.199018      0.969911      8.547276
  C      -5.246929      1.794850      9.135497
  C      -5.503218      3.154478      9.253485
  F      -4.531677      3.944214      9.784101
  C      -6.687692      3.722579      8.774387
  C      -6.936528      5.198927      8.857219
  O      -6.670460      5.845636      9.859397
  C      -7.485725      5.867976      7.589374
  C      -6.674197      5.421987      6.398252
  C      -7.267020      4.753563      5.311361
  C      -6.450041      4.142856      4.363535
  N      -5.118276      4.194617      4.441721
  C      -4.522544      4.867678      5.486133
  C      -5.286430      5.531053      6.463840
  C      -7.631792      2.881426      8.165991
  C      -1.605387     -4.127550      7.306545
  C      -1.886264     -3.645592      5.896981
  O      -2.189542     -2.483453      5.633511
  N      -1.773075     -4.630483      4.940362
  C      -1.943738     -4.488069      3.545717
  C      -1.101646     -5.219874      2.694223
  C      -1.251636     -5.144760      1.312633
  C      -2.240894     -4.321713      0.791729
  F      -2.396124     -4.273310     -0.559355
  C      -3.111430     -3.595808      1.608857
  C      -4.261458     -2.800933      1.053799
  O      -5.382226     -2.949519      1.514870
  C      -3.968698     -1.751754     -0.022573
  C      -3.925604     -0.433615      0.716420
  C      -5.076021      0.373796      0.789132
  C      -5.075730      1.474789      1.637912
  N      -4.018879      1.766582      2.398567
  C      -2.888251      0.991089      2.345184
  C      -2.795889     -0.098986      1.461726
  C      -2.954525     -3.689328      2.999168
  C      -7.830257     -6.195692     13.478039
  C      -7.221565     -6.623851     12.157109
  O      -6.696775     -7.721917     11.985784
  N      -7.305699     -5.656841     11.175546
  C      -6.831033     -5.690065      9.855168
  C      -6.210975     -6.817372      9.281232
  C      -5.769309     -6.759456      7.962783
  C      -5.932088     -5.598449      7.217493
  F      -5.480470     -5.615140      5.935739
  C      -6.546782     -4.455342      7.752114
  C      -6.756995     -3.147853      7.047951
  O      -7.420649     -2.274961      7.607117
  C      -6.115054     -2.922162      5.691433
  C      -6.134290     -1.487709      5.248219
  C      -7.217395     -0.946052      4.544656
  C      -7.140007      0.403592      4.198952
  N      -6.113966      1.206833      4.479005
  C      -5.040762      0.693190      5.145329
  C      -5.051915     -0.672998      5.551178
  C      -6.990373     -4.538381      9.081150
  H      -9.985338     -0.440486      5.331945
  H      -9.976814     -1.274227      6.899652
  H     -11.344562     -0.192659      6.456409
  H      -7.983001     -0.356784      7.394774
  H      -6.003250     -0.097888      8.439579
  H      -4.299719      1.390828      9.492468
  H      -7.429672      6.952543      7.756706
  H      -8.544783      5.597820      7.454353
  H      -8.349434      4.651761      5.241344
  H      -6.867588      3.563121      3.542075
  H      -4.792511      6.005035      7.313516
  H      -8.559599      3.289342      7.776019
  H      -0.552254     -4.429790      7.409463
  H      -1.812046     -3.312591      8.006959
  H      -2.230719     -4.996169      7.560382
  H      -1.376942     -5.514585      5.248326
  H      -0.318411     -5.850964      3.119092
  H      -0.614299     -5.718121      0.639485
  H      -3.017480     -1.956503     -0.527954
  H      -4.787401     -1.763505     -0.754110
  H      -5.967902      0.126832      0.215400
  H      -5.943772      2.126253      1.733837
  H      -1.896678     -0.715706      1.440837
  H      -3.625681     -3.126624      3.645343
  H      -7.842129     -7.054876     14.155435
  H      -7.232298     -5.390678     13.931287
  H      -8.854962     -5.819222     13.345346
  H      -7.758094     -4.786864     11.444778
  H      -6.084766     -7.720325      9.872564
  H      -5.295816     -7.624323      7.497142
  H      -6.627239     -3.578342      4.966280
  H      -5.081950     -3.297953      5.743147
  H      -8.079146     -1.553433      4.265923
  H      -7.970185      0.870634      3.654045
  H      -4.186819     -1.112648      6.043246
  H      -7.469867     -3.649157      9.496746
  N      -2.469005      4.076364      2.716456
  N      -1.924826      4.502866      1.684839
  H      -2.047980      5.526244      1.569118
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.107706730465
  N      -3.200471      4.644092      5.401061
  Mo     -3.201079      3.074711      3.999460
  N      -3.980249      1.545443      5.366840
  C      -2.926447      0.996823      6.206895
  C      -2.001911      2.121778      6.607695
  N      -1.430142      2.813607      5.403002
  C      -0.935880      4.169634      5.795521
  C      -2.121499      5.021789      6.262307
  C      -0.323596      1.964166      4.811792
  C      -0.630421      1.592754      3.359389
  N      -2.056113      1.448345      3.324111
  H      -1.856799      6.091093      6.165230
  H      -2.348848      4.849547      7.332655
  H      -0.482811      4.611725      4.898586
  H      -0.163153      4.078739      6.578082
  H      -0.092797      0.665891      3.088450
  H      -0.293852      2.394265      2.674755
  H      -0.265572      1.045932      5.409819
  H       0.631796      2.498200      4.905764
  H      -3.334891      0.562083      7.138793
  H      -2.367491      0.180817      5.705910
  H      -2.581917      2.856334      7.176989
  H      -1.171851      1.764922      7.240536
  C     -10.227709     -0.397397      6.371129
  C      -9.541164      0.821510      6.953620
  O     -10.077095      1.933411      6.952227
  N      -8.289255      0.568924      7.457902
  C      -7.388939      1.469758      8.042385
  C      -6.183197      0.944101      8.540535
  C      -5.241164      1.773367      9.138058
  C      -5.506284      3.131425      9.254938
  F      -4.544636      3.925118      9.796969
  C      -6.689077      3.695009      8.765675
  C      -6.945487      5.171349      8.852791
  O      -6.688633      5.812811      9.860823
  C      -7.488034      5.848864      7.585993
  C      -6.669253      5.419056      6.394034
  C      -7.255944      4.763687      5.295999
  C      -6.433886      4.164592      4.345566
  N      -5.102693      4.217609      4.430731
  C      -4.512680      4.880432      5.485091
  C      -5.281920      5.531782      6.466766
  C      -7.622679      2.848829      8.147225
  C      -2.105273     -4.268384      7.393946
  C      -2.246167     -3.735527      5.981323
  O      -2.513022     -2.560720      5.729307
  N      -2.058648     -4.691196      5.006270
  C      -2.120900     -4.505115      3.608515
  C      -1.238637     -5.232645      2.794114
  C      -1.306020     -5.128493      1.407247
  C      -2.254331     -4.283541      0.844571
  F      -2.336405     -4.218116     -0.512220
  C      -3.156352     -3.555702      1.625172
  C      -4.279358     -2.750375      1.035588
  O      -5.408927     -2.872508      1.482319
  C      -3.956363     -1.709733     -0.039190
  C      -3.911720     -0.393169      0.702736
  C      -5.060027      0.416921      0.778500
  C      -5.057958      1.511786      1.635639
  N      -3.999180      1.797584      2.397133
  C      -2.868026      1.022440      2.336879
  C      -2.780348     -0.064749      1.449633
  C      -3.076204     -3.673312      3.018703
  C      -7.709754     -6.163416     13.460486
  C      -7.069305     -6.583221     12.152044
  O      -6.495549     -7.659742     12.001924
  N      -7.183236     -5.633895     11.156111
  C      -6.691252     -5.664291      9.842081
  C      -6.018532     -6.772427      9.290646
  C      -5.563479     -6.713309      7.976792
  C      -5.765192     -5.570008      7.213988
  F      -5.298258     -5.586766      5.937404
  C      -6.431784     -4.445498      7.726222
  C      -6.680180     -3.153388      7.004662
  O      -7.366041     -2.289964      7.552694
  C      -6.044433     -2.927850      5.646773
  C      -6.083413     -1.496617      5.198135
  C      -7.159522     -0.972133      4.471530
  C      -7.091559      0.376650      4.121288
  N      -6.082072      1.194663      4.419330
  C      -5.018132      0.697629      5.111872
  C      -5.018205     -0.666891      5.520348
  C      -6.887438     -4.529856      9.051046
  H      -9.982480     -0.465807      5.300910
  H      -9.908905     -1.333625      6.848613
  H     -11.311665     -0.271864      6.470234
  H      -7.945373     -0.393051      7.365961
  H      -5.980676     -0.122776      8.435194
  H      -4.294645      1.374596      9.504656
  H      -7.438983      6.932535      7.762249
  H      -8.545018      5.575170      7.443093
  H      -8.337947      4.661090      5.219863
  H      -6.846335      3.595708      3.514388
  H      -4.792564      5.999137      7.322893
  H      -8.549442      3.251591      7.749159
  H      -1.070956     -4.593171      7.583877
  H      -2.363440     -3.473073      8.099828
  H      -2.765423     -5.132793      7.558394
  H      -1.709274     -5.593764      5.317575
  H      -0.494877     -5.888008      3.251856
  H      -0.640699     -5.701288      0.761112
  H      -2.999643     -1.921593     -0.530922
  H      -4.764859     -1.716317     -0.782140
  H      -5.952829      0.174154      0.204256
  H      -5.925212      2.164608      1.736645
  H      -1.883020     -0.684241      1.424724
  H      -3.769810     -3.104250      3.634468
  H      -7.697351     -7.014583     14.148021
  H      -7.147230     -5.331605     13.910925
  H      -8.746176     -5.826962     13.312064
  H      -7.675554     -4.780563     11.408243
  H      -5.862816     -7.661817      9.895387
  H      -5.049935     -7.564288      7.528158
  H      -6.545942     -3.597083      4.925916
  H      -5.004679     -3.284384      5.701403
  H      -8.007626     -1.591092      4.178218
  H      -7.916998      0.831492      3.558997
  H      -4.157284     -1.094288      6.030961
  H      -7.405861     -3.654838      9.449787
  N      -2.439332      4.106242      2.722814
  N      -1.883007      4.540279      1.701228
  H      -2.013135      5.562944      1.586049
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.108479260306
  N      -3.214022      4.640373      5.400741
  Mo     -3.217198      3.060765      4.010709
  N      -4.000826      1.543610      5.388847
  C      -2.948055      0.993855      6.229228
  C      -2.018095      2.118493      6.622828
  N      -1.446155      2.806486      5.415426
  C      -0.951315      4.164372      5.800620
  C      -2.135690      5.020692      6.261704
  C      -0.338107      1.958761      4.827080
  C      -0.649404      1.573639      3.378819
  N      -2.075294      1.424452      3.345698
  H      -1.868785      6.088960      6.159247
  H      -2.364915      4.854563      7.332603
  H      -0.497830      4.601032      4.901233
  H      -0.178557      4.077442      6.583635
  H      -0.109272      0.646433      3.114313
  H      -0.316847      2.370094      2.686559
  H      -0.269512      1.047738      5.434475
  H       0.614116      2.499929      4.911818
  H      -3.357377      0.566952      7.164420
  H      -2.394591      0.171558      5.732102
  H      -2.595864      2.856472      7.189897
  H      -1.188178      1.762677      7.256485
  C     -10.244370     -0.342272      6.386146
  C      -9.555770      0.874772      6.970381
  O     -10.085085      1.989667      6.960299
  N      -8.308564      0.617695      7.483910
  C      -7.407279      1.516909      8.069205
  C      -6.205691      0.990942      8.577203
  C      -5.263702      1.822435      9.172633
  C      -5.525122      3.182271      9.277605
  F      -4.563284      3.977568      9.817205
  C      -6.704261      3.744810      8.778719
  C      -6.958399      5.221405      8.850598
  O      -6.700244      5.874448      9.850851
  C      -7.498346      5.882912      7.574925
  C      -6.680674      5.432919      6.389485
  C      -7.269567      4.768245      5.298110
  C      -6.449491      4.158859      4.352281
  N      -5.117826      4.210070      4.435277
  C      -4.526060      4.878821      5.484675
  C      -5.293075      5.539637      6.461822
  C      -7.637058      2.896861      8.162509
  C      -1.892856     -4.355298      7.300149
  C      -2.083207     -3.812818      5.897223
  O      -2.386460     -2.643139      5.664193
  N      -1.892763     -4.751915      4.907412
  C      -1.990928     -4.550532      3.513590
  C      -1.090476     -5.225998      2.674919
  C      -1.176075     -5.094475      1.291817
  C      -2.157593     -4.269833      0.757502
  F      -2.247187     -4.169017     -0.596628
  C      -3.080267     -3.594804      1.561371
  C      -4.223923     -2.801462      0.994247
  O      -5.350735     -2.960231      1.437173
  C      -3.922585     -1.731117     -0.057438
  C      -3.900181     -0.425873      0.706107
  C      -5.057740      0.370829      0.779188
  C      -5.071342      1.464650      1.637034
  N      -4.019817      1.759989      2.404865
  C      -2.881911      0.994005      2.354154
  C      -2.778218     -0.089978      1.463987
  C      -2.988400     -3.748277      2.951429
  C      -7.716845     -6.155670     13.510666
  C      -7.113339     -6.583297     12.187309
  O      -6.568723     -7.672318     12.019972
  N      -7.224681     -5.626024     11.198724
  C      -6.759680     -5.660754      9.875042
  C      -6.125147     -6.781628      9.304482
  C      -5.696089     -6.726204      7.981764
  C      -5.885189     -5.573974      7.229257
  F      -5.448648     -5.596702      5.941998
  C      -6.512140     -4.435986      7.761135
  C      -6.743576     -3.133559      7.051846
  O      -7.416819     -2.266729      7.609412
  C      -6.116216     -2.909281      5.689684
  C      -6.139929     -1.476906      5.241204
  C      -7.214383     -0.940201      4.520649
  C      -7.132710      0.406985      4.167850
  N      -6.111057      1.212647      4.456606
  C      -5.048274      0.704616      5.142575
  C      -5.061973     -0.659404      5.554242
  C      -6.944158     -4.517449      9.093987
  H     -10.003850     -0.406734      5.314660
  H      -9.923944     -1.280079      6.859263
  H     -11.327920     -0.216765      6.489763
  H      -7.970060     -0.346100      7.396964
  H      -6.005952     -0.077424      8.480796
  H      -4.319333      1.426183      9.547071
  H      -7.445353      6.968644      7.736293
  H      -8.556300      5.610997      7.435388
  H      -8.351952      4.669661      5.222198
  H      -6.864219      3.584656      3.525857
  H      -4.801984      6.013277      7.313436
  H      -8.560221      3.299409      7.755889
  H      -0.845672     -4.653051      7.461541
  H      -2.155344     -3.574242      8.020244
  H      -2.524587     -5.239120      7.471937
  H      -1.508669     -5.646693      5.199539
  H      -0.314892     -5.858801      3.111021
  H      -0.494418     -5.624929      0.626874
  H      -2.962073     -1.917308     -0.551994
  H      -4.729975     -1.736681     -0.801545
  H      -5.943444      0.122456      0.196441
  H      -5.944639      2.109734      1.732111
  H      -1.873757     -0.699033      1.440931
  H      -3.703716     -3.227940      3.585324
  H      -7.715450     -7.012055     14.191800
  H      -7.122542     -5.343525     13.956141
  H      -8.745940     -5.789019     13.384529
  H      -7.691161     -4.762562     11.465082
  H      -5.979091     -7.678033      9.901199
  H      -5.214061     -7.587359      7.517807
  H      -6.631947     -3.570500      4.971281
  H      -5.081093     -3.278487      5.734729
  H      -8.071934     -1.549124      4.233666
  H      -7.955880      0.870494      3.609312
  H      -4.203128     -1.096169      6.060494
  H      -7.433159     -3.632419      9.507540
  N      -2.452739      4.079857      2.725477
  N      -1.893953      4.501299      1.699745
  H      -2.031695      5.520764      1.566886
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.108863724134
  N      -3.219196      4.646518      5.408055
  Mo     -3.215364      3.059756      4.025226
  N      -4.018272      1.552635      5.402638
  C      -2.974138      0.998838      6.250419
  C      -2.041992      2.120118      6.649493
  N      -1.457826      2.805284      5.446485
  C      -0.962769      4.162714      5.833217
  C      -2.148782      5.023832      6.280378
  C      -0.346015      1.954095      4.871272
  C      -0.645502      1.563617      3.422502
  N      -2.071413      1.418047      3.376588
  H      -1.876515      6.090886      6.179270
  H      -2.390342      4.860321      7.348951
  H      -0.499323      4.595663      4.937122
  H      -0.197734      4.075474      6.623748
  H      -0.105194      0.634398      3.165677
  H      -0.304686      2.356908      2.730722
  H      -0.282333      1.045953      5.483975
  H       0.605791      2.495061      4.961439
  H      -3.391239      0.574856      7.183436
  H      -2.421641      0.172908      5.757251
  H      -2.621904      2.860366      7.211362
  H      -1.218432      1.762207      7.290231
  C     -10.213792     -0.330011      6.319884
  C      -9.533931      0.886604      6.914812
  O     -10.069890      1.998388      6.909037
  N      -8.287996      0.633687      7.433311
  C      -7.398746      1.534880      8.033292
  C      -6.201173      1.014374      8.556072
  C      -5.272766      1.849036      9.168504
  C      -5.543928      3.207009      9.275273
  F      -4.595093      4.006049      9.832505
  C      -6.718896      3.764185      8.760593
  C      -6.982428      5.238663      8.830909
  O      -6.738255      5.893482      9.833589
  C      -7.517660      5.894294      7.551006
  C      -6.691910      5.442294      6.372109
  C      -7.273936      4.776484      5.277669
  C      -6.448123      4.165164      4.338229
  N      -5.116810      4.215736      4.429988
  C      -4.531721      4.885712      5.482499
  C      -5.304934      5.547871      6.453929
  C      -7.637365      2.913080      8.127746
  C      -2.072794     -4.489642      7.309061
  C      -2.210357     -3.913015      5.913802
  O      -2.497156     -2.736176      5.698157
  N      -1.992314     -4.829317      4.909047
  C      -2.053670     -4.598079      3.517454
  C      -1.129823     -5.254663      2.689467
  C      -1.178147     -5.093723      1.308000
  C      -2.145010     -4.258167      0.764192
  F      -2.195337     -4.131741     -0.589697
  C      -3.091105     -3.600268      1.555901
  C      -4.218519     -2.791672      0.976481
  O      -5.355073     -2.949546      1.395511
  C      -3.893504     -1.713779     -0.060857
  C      -3.872478     -0.412902      0.710067
  C      -5.025144      0.391848      0.772436
  C      -5.040544      1.485199      1.630975
  N      -3.996172      1.772001      2.411244
  C      -2.866580      0.994246      2.374537
  C      -2.758350     -0.087869      1.483264
  C      -3.037418     -3.785783      2.944920
  C      -7.548576     -6.148128     13.533325
  C      -6.972225     -6.571823     12.196764
  O      -6.419046     -7.654764     12.018621
  N      -7.118281     -5.618213     11.209071
  C      -6.683507     -5.650460      9.875185
  C      -6.050170     -6.765495      9.291996
  C      -5.652931     -6.707969      7.959423
  C      -5.872379     -5.559561      7.209427
  F      -5.466409     -5.581167      5.912043
  C      -6.497898     -4.426917      7.754058
  C      -6.755839     -3.126870      7.049734
  O      -7.423820     -2.265873      7.622809
  C      -6.146034     -2.892604      5.681857
  C      -6.170395     -1.457330      5.241996
  C      -7.238641     -0.915849      4.516010
  C      -7.152117      0.432825      4.169704
  N      -6.128456      1.233706      4.464626
  C      -5.070490      0.720071      5.153787
  C      -5.093114     -0.643267      5.566031
  C      -6.898003     -4.510620      9.096669
  H      -9.994807     -0.366554      5.242627
  H      -9.868956     -1.272287      6.765796
  H     -11.297095     -0.224304      6.447261
  H      -7.945191     -0.328741      7.345708
  H      -5.993538     -0.052348      8.459390
  H      -4.331752      1.457738      9.555823
  H      -7.470577      6.980714      7.709305
  H      -8.573659      5.617291      7.406106
  H      -8.355868      4.678918      5.194447
  H      -6.857709      3.590542      3.509546
  H      -4.819309      6.022037      7.308321
  H      -8.556806      3.311466      7.708873
  H      -1.034899     -4.802628      7.498936
  H      -2.351629     -3.722681      8.038145
  H      -2.719567     -5.369751      7.438063
  H      -1.624112     -5.733541      5.192016
  H      -0.365167     -5.895618      3.132892
  H      -0.477925     -5.609192      0.650638
  H      -2.926945     -1.902809     -0.541678
  H      -4.688966     -1.707096     -0.817560
  H      -5.906068      0.150813      0.179470
  H      -5.911136      2.134626      1.718715
  H      -1.858615     -0.704272      1.470839
  H      -3.772647     -3.282304      3.569386
  H      -7.527942     -7.004971     14.213571
  H      -6.947855     -5.333863     13.966129
  H      -8.581783     -5.785831     13.430744
  H      -7.588636     -4.759735     11.484491
  H      -5.880190     -7.658956      9.886757
  H      -5.173069     -7.564968      7.485632
  H      -6.670124     -3.549372      4.965349
  H      -5.110355     -3.260651      5.713068
  H      -8.094847     -1.521966      4.218890
  H      -7.970606      0.900283      3.607553
  H      -4.239640     -1.085110      6.076375
  H      -7.385803     -3.629677      9.520275
  N      -2.435751      4.071070      2.743059
  N      -1.863201      4.487670      1.722835
  H      -1.999182      5.506445      1.583409
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.109250055327
  N      -3.217608      4.635504      5.403575
  Mo     -3.212348      3.045152      4.025938
  N      -4.038893      1.548700      5.396491
  C      -3.008170      0.985743      6.254016
  C      -2.071198      2.099803      6.663498
  N      -1.470102      2.781289      5.467082
  C      -0.971195      4.135476      5.859329
  C      -2.156605      5.004435      6.291015
  C      -0.356174      1.924532      4.903752
  C      -0.643921      1.536963      3.451996
  N      -2.070079      1.394722      3.395877
  H      -1.875071      6.069471      6.193812
  H      -2.414424      4.842540      7.355994
  H      -0.493770      4.564741      4.968829
  H      -0.216465      4.043638      6.659210
  H      -0.105127      0.605953      3.198598
  H      -0.295674      2.330000      2.763938
  H      -0.302357      1.015862      5.516924
  H       0.596699      2.461948      5.002743
  H      -3.438071      0.563278      7.181922
  H      -2.453852      0.158890      5.763244
  H      -2.651833      2.843389      7.220290
  H      -1.256614      1.735687      7.312044
  C     -10.284993     -0.315565      6.453108
  C      -9.580968      0.907095      7.006164
  O     -10.120135      2.017080      7.015688
  N      -8.315728      0.660454      7.479924
  C      -7.410416      1.567016      8.047182
  C      -6.201762      1.052858      8.549642
  C      -5.262203      1.895337      9.134092
  C      -5.533482      3.254142      9.234001
  F      -4.575096      4.059645      9.764765
  C      -6.718358      3.804863      8.735405
  C      -6.986111      5.278988      8.794305
  O      -6.735860      5.944769      9.788238
  C      -7.521692      5.920932      7.507699
  C      -6.691950      5.459499      6.335325
  C      -7.269830      4.797269      5.236462
  C      -6.440608      4.179775      4.303879
  N      -5.109363      4.219040      4.407040
  C      -4.529113      4.883613      5.465517
  C      -5.305306      5.553309      6.428830
  C      -7.647520      2.945942      8.129609
  C      -2.275204     -4.604730      7.308775
  C      -2.359920     -3.998449      5.922323
  O      -2.704284     -2.834166      5.718221
  N      -2.026726     -4.870981      4.910201
  C      -2.026984     -4.603869      3.523244
  C      -1.034602     -5.194332      2.725269
  C      -1.027669     -5.000663      1.346859
  C      -2.006101     -4.195848      0.776858
  F      -1.997430     -4.042626     -0.575051
  C      -3.015349     -3.598537      1.538887
  C      -4.151028     -2.814892      0.942731
  O      -5.288961     -2.995716      1.350205
  C      -3.839595     -1.719753     -0.080378
  C      -3.839952     -0.426940      0.704132
  C      -4.997297      0.371164      0.762391
  C      -5.023588      1.462162      1.624468
  N      -3.986361      1.751348      2.414288
  C      -2.855281      0.975636      2.384430
  C      -2.734279     -0.100221      1.488466
  C      -3.016553     -3.821034      2.923559
  C      -7.364095     -6.148345     13.543294
  C      -6.851803     -6.575279     12.182018
  O      -6.323295     -7.665746     11.976982
  N      -7.024342     -5.615453     11.204643
  C      -6.643472     -5.648021      9.854372
  C      -6.051328     -6.769857      9.241752
  C      -5.706916     -6.711547      7.894605
  C      -5.938351     -5.556253      7.159020
  F      -5.586218     -5.579479      5.845864
  C      -6.521177     -4.415819      7.733403
  C      -6.778991     -3.104755      7.048080
  O      -7.418257     -2.239143      7.646184
  C      -6.212253     -2.872824      5.662741
  C      -6.225444     -1.435737      5.228583
  C      -7.285697     -0.880779      4.501088
  C      -7.180434      0.465850      4.151765
  N      -6.146961      1.252957      4.447641
  C      -5.098814      0.727883      5.142585
  C      -5.139781     -0.634107      5.557069
  C      -6.869860     -4.500803      9.090092
  H     -10.143054     -0.342779      5.362995
  H      -9.898912     -1.255584      6.868522
  H     -11.358139     -0.223391      6.656362
  H      -7.977781     -0.302933      7.389616
  H      -5.995785     -0.015389      8.462683
  H      -4.312423      1.511865      9.507574
  H      -7.475705      7.009001      7.654626
  H      -8.577299      5.641696      7.364321
  H      -8.351739      4.708754      5.143476
  H      -6.847929      3.610650      3.470376
  H      -4.823035      6.025233      7.286328
  H      -8.576013      3.338221      7.725486
  H      -1.236223     -4.871629      7.554655
  H      -2.635771     -3.872285      8.037549
  H      -2.883772     -5.517970      7.377111
  H      -1.636992     -5.766848      5.190393
  H      -0.262774     -5.811888      3.188920
  H      -0.275737     -5.467545      0.710718
  H      -2.868417     -1.885336     -0.559750
  H      -4.631757     -1.717758     -0.840342
  H      -5.872230      0.129788      0.160746
  H      -5.896299      2.109684      1.703975
  H      -1.830725     -0.711019      1.479127
  H      -3.802111     -3.366169      3.523128
  H      -7.335077     -7.010179     14.216908
  H      -6.727778     -5.350990     13.956212
  H      -8.392059     -5.762172     13.485467
  H      -7.469563     -4.751010     11.502265
  H      -5.871335     -7.668627      9.825339
  H      -5.260447     -7.573620      7.397898
  H      -6.767828     -3.519341      4.960859
  H      -5.180824     -3.253288      5.659020
  H      -8.150849     -1.474691      4.204362
  H      -7.992277      0.943359      3.588275
  H      -4.294983     -1.087673      6.072254
  H      -7.323969     -3.613354      9.536962
  N      -2.408591      4.043852      2.748640
  N      -1.817191      4.446563      1.733293
  H      -1.942532      5.465195      1.583715
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.109617118243
  N      -3.214376      4.649337      5.396107
  Mo     -3.218901      3.048887      4.025523
  N      -4.053198      1.563985      5.406940
  C      -3.021663      1.001405      6.262564
  C      -2.077813      2.111036      6.664006
  N      -1.477473      2.784371      5.462472
  C      -0.971433      4.137395      5.851195
  C      -2.152185      5.010856      6.284999
  C      -0.368087      1.920032      4.899037
  C      -0.662669      1.521932      3.452089
  N      -2.089468      1.386237      3.401302
  H      -1.865259      6.074714      6.190398
  H      -2.410370      4.848160      7.349814
  H      -0.494800      4.563184      4.958602
  H      -0.214792      4.043800      6.649083
  H      -0.128232      0.587103      3.203482
  H      -0.312027      2.308231      2.757225
  H      -0.311980      1.016643      5.520363
  H       0.586586      2.455779      4.989594
  H      -3.446293      0.581762      7.194155
  H      -2.472665      0.173034      5.769243
  H      -2.653223      2.859158      7.220198
  H      -1.262284      1.745958      7.310596
  C     -10.233912     -0.305808      6.390788
  C      -9.549052      0.918361      6.963796
  O     -10.092464      2.026506      6.957442
  N      -8.293686      0.677864      7.465508
  C      -7.404969      1.587213      8.053504
  C      -6.212359      1.071219      8.590268
  C      -5.285566      1.912614      9.194277
  C      -5.554165      3.273159      9.279806
  F      -4.606836      4.076931      9.832043
  C      -6.723823      3.826949      8.748403
  C      -6.984822      5.303544      8.796198
  O      -6.751156      5.970165      9.793837
  C      -7.513129      5.945162      7.505882
  C      -6.683906      5.482703      6.333751
  C      -7.265459      4.828074      5.232234
  C      -6.440070      4.207082      4.299031
  N      -5.108781      4.238686      4.402823
  C      -4.524418      4.900489      5.460714
  C      -5.296687      5.570847      6.427017
  C      -7.640330      2.967722      8.122689
  C      -2.293386     -4.651321      7.341064
  C      -2.411978     -4.048328      5.955635
  O      -2.813936     -2.902923      5.752541
  N      -2.028428     -4.897643      4.941894
  C      -2.026450     -4.618943      3.557312
  C      -1.006470     -5.168291      2.764678
  C      -0.991642     -4.961022      1.388689
  C      -1.987754     -4.180330      0.815688
  F      -1.966538     -4.014206     -0.534524
  C      -3.023120     -3.620871      1.571849
  C      -4.167301     -2.852873      0.972775
  O      -5.304020     -3.044500      1.378662
  C      -3.867544     -1.754750     -0.050679
  C      -3.868248     -0.458236      0.728548
  C      -5.024438      0.342131      0.780103
  C      -5.048650      1.441668      1.631013
  N      -4.009979      1.736808      2.416985
  C      -2.879352      0.959851      2.394478
  C      -2.761835     -0.125537      1.509454
  C      -3.033535     -3.861052      2.954312
  C      -7.269116     -6.161443     13.526108
  C      -6.801539     -6.591434     12.149831
  O      -6.302617     -7.692116     11.925664
  N      -6.976587     -5.621905     11.182323
  C      -6.628687     -5.654583      9.823153
  C      -6.078097     -6.786259      9.190202
  C      -5.765953     -6.728240      7.835062
  C      -5.987380     -5.563206      7.111966
  F      -5.667826     -5.586441      5.790356
  C      -6.528855     -4.413157      7.706398
  C      -6.775464     -3.093921      7.032645
  O      -7.403698     -2.225407      7.638953
  C      -6.221040     -2.862791      5.643182
  C      -6.233557     -1.424268      5.216659
  C      -7.286326     -0.870358      4.478607
  C      -7.180167      0.476870      4.133408
  N      -6.151329      1.264854      4.441944
  C      -5.111114      0.741771      5.150602
  C      -5.153704     -0.620792      5.562461
  C      -6.846836     -4.497836      9.070579
  H     -10.102019     -0.301468      5.298947
  H      -9.830230     -1.249715      6.779316
  H     -11.307331     -0.236922      6.603647
  H      -7.950344     -0.285463      7.386753
  H      -6.007746      0.002214      8.514352
  H      -4.347160      1.526957      9.594292
  H      -7.465115      7.033336      7.652558
  H      -8.569323      5.669350      7.360315
  H      -8.348002      4.747653      5.138454
  H      -6.850350      3.642505      3.464027
  H      -4.811907      6.038330      7.285644
  H      -8.556571      3.360443      7.691472
  H      -1.241729     -4.866409      7.583886
  H      -2.688619     -3.939606      8.072443
  H      -2.855832     -5.593381      7.408545
  H      -1.605085     -5.779127      5.218951
  H      -0.220117     -5.765402      3.230807
  H      -0.218833     -5.398098      0.756275
  H      -2.898044     -1.914737     -0.535204
  H      -4.664059     -1.757553     -0.806074
  H      -5.899338      0.096083      0.180123
  H      -5.919743      2.092601      1.704595
  H      -1.859774     -0.738749      1.505633
  H      -3.840861     -3.436932      3.547881
  H      -7.252242     -7.030119     14.191415
  H      -6.597129     -5.389479     13.930987
  H      -8.284876     -5.741282     13.496436
  H      -7.395072     -4.749767     11.495869
  H      -5.904660     -7.692313      9.764468
  H      -5.352869     -7.597845      7.322721
  H      -6.788868     -3.503013      4.945631
  H      -5.189734     -3.245379      5.625986
  H      -8.146758     -1.465413      4.170832
  H      -7.986231      0.954046      3.561222
  H      -4.314592     -1.073834      6.087986
  H      -7.270558     -3.602859      9.532282
  N      -2.409796      4.039651      2.746099
  N      -1.812026      4.443078      1.735184
  H      -1.937694      5.461627      1.584372
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.109944971208
  N      -3.217623      4.661725      5.396191
  Mo     -3.214507      3.050315      4.035691
  N      -4.061348      1.575748      5.422673
  C      -3.034318      1.013217      6.282851
  C      -2.090718      2.122674      6.685606
  N      -1.483801      2.792563      5.485249
  C      -0.980085      4.147204      5.872415
  C      -2.163450      5.022266      6.295126
  C      -0.369843      1.927627      4.931697
  C      -0.659026      1.514321      3.487667
  N      -2.085903      1.378578      3.431373
  H      -1.874536      6.085765      6.202610
  H      -2.431224      4.860665      7.357762
  H      -0.498413      4.570039      4.981123
  H      -0.228112      4.056535      6.674999
  H      -0.123225      0.577240      3.250289
  H      -0.305127      2.293652      2.786633
  H      -0.310381      1.031858      5.563266
  H       0.582468      2.468175      5.019062
  H      -3.462604      0.595565      7.213587
  H      -2.483937      0.184185      5.792454
  H      -2.668176      2.872880      7.236919
  H      -1.278732      1.758826      7.337321
  C     -10.241957     -0.329126      6.421484
  C      -9.557888      0.902764      6.978114
  O     -10.109333      2.007035      6.970316
  N      -8.295978      0.674281      7.468461
  C      -7.411444      1.592463      8.048839
  C      -6.215327      1.086047      8.587530
  C      -5.292929      1.936356      9.185883
  C      -5.569419      3.295540      9.263795
  F      -4.626060      4.107706      9.810517
  C      -6.742496      3.839908      8.730439
  C      -7.010400      5.315422      8.773430
  O      -6.776975      5.985624      9.768605
  C      -7.531057      5.954186      7.478760
  C      -6.694155      5.492819      6.311641
  C      -7.268208      4.838893      5.205887
  C      -6.436400      4.216621      4.279209
  N      -5.106042      4.247560      4.392513
  C      -4.528907      4.911183      5.452442
  C      -5.307587      5.581787      6.413575
  C      -7.654530      2.972161      8.109994
  C      -2.226360     -4.751567      7.313463
  C      -2.380777     -4.135498      5.937623
  O      -2.802631     -2.994605      5.755227
  N      -2.002570     -4.966293      4.907375
  C      -2.016260     -4.667419      3.526938
  C      -0.993049     -5.193714      2.723132
  C      -0.980877     -4.960429      1.352057
  C      -1.982674     -4.176691      0.794608
  F      -1.962304     -3.987062     -0.552480
  C      -3.023569     -3.640294      1.560247
  C      -4.167733     -2.862710      0.972238
  O      -5.306064     -3.061022      1.370179
  C      -3.863992     -1.752769     -0.037357
  C      -3.857518     -0.460617      0.749348
  C      -5.008334      0.348470      0.792896
  C      -5.030560      1.449569      1.641082
  N      -3.995666      1.737231      2.433737
  C      -2.870812      0.952130      2.420728
  C      -2.753851     -0.135450      1.537649
  C      -3.032982     -3.908804      2.938471
  C      -7.218609     -6.136274     13.535610
  C      -6.778214     -6.570524     12.151740
  O      -6.296428     -7.677090     11.919024
  N      -6.956815     -5.598127     11.187854
  C      -6.631310     -5.633907      9.823078
  C      -6.108079     -6.772788      9.179888
  C      -5.817811     -6.718030      7.819690
  C      -6.033501     -5.548744      7.101729
  F      -5.732113     -5.571879      5.776091
  C      -6.551184     -4.393089      7.705586
  C      -6.796945     -3.073349      7.033809
  O      -7.403148     -2.196942      7.651098
  C      -6.252310     -2.846613      5.640253
  C      -6.252524     -1.406781      5.216642
  C      -7.297544     -0.848782      4.471878
  C      -7.184556      0.498841      4.129107
  N      -6.154677      1.282563      4.445298
  C      -5.120049      0.754890      5.159517
  C      -5.171085     -0.607550      5.570289
  C      -6.846176     -4.473527      9.075124
  H     -10.162529     -0.305936      5.324892
  H      -9.802356     -1.269604      6.777153
  H     -11.305863     -0.285535      6.684024
  H      -7.945891     -0.287116      7.392923
  H      -6.005323      0.017657      8.517778
  H      -4.351887      1.558776      9.587241
  H      -7.486202      7.042657      7.624798
  H      -8.585906      5.676494      7.327234
  H      -8.350113      4.759006      5.104772
  H      -6.840975      3.650981      3.442069
  H      -4.828646      6.049195      7.275499
  H      -8.573210      3.357001      7.676742
  H      -1.167239     -4.953739      7.533092
  H      -2.618553     -4.054370      8.060205
  H      -2.773716     -5.702535      7.381497
  H      -1.564398     -5.845945      5.166797
  H      -0.200175     -5.791239      3.177657
  H      -0.205099     -5.379309      0.711024
  H      -2.896256     -1.913675     -0.525217
  H      -4.662050     -1.742763     -0.790985
  H      -5.880310      0.108564      0.186192
  H      -5.895726      2.109326      1.706038
  H      -1.855379     -0.753855      1.539306
  H      -3.847275     -3.507418      3.538296
  H      -7.212988     -7.008002     14.197097
  H      -6.523290     -5.382197     13.934850
  H      -8.224433     -5.692287     13.521218
  H      -7.359339     -4.721238     11.508818
  H      -5.937911     -7.681714      9.750505
  H      -5.425062     -7.592607      7.299962
  H      -6.836655     -3.476947      4.947900
  H      -5.225405     -3.241593      5.611005
  H      -8.158760     -1.440919      4.159871
  H      -7.985701      0.980156      3.553598
  H      -4.338521     -1.064227      6.102475
  H      -7.252330     -3.573954      9.543617
  N      -2.392661      4.031210      2.757010
  N      -1.781170      4.429291      1.752280
  H      -1.903247      5.447267      1.595017
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.110246786719
  N      -3.222501      4.662195      5.385183
  Mo     -3.217503      3.041662      4.036389
  N      -4.076850      1.580043      5.425606
  C      -3.056849      1.011637      6.290544
  C      -2.110880      2.119599      6.697247
  N      -1.495264      2.786315      5.499213
  C      -0.991760      4.141586      5.884176
  C      -2.176014      5.021193      6.293849
  C      -0.378032      1.920034      4.955986
  C      -0.661923      1.498404      3.512724
  N      -2.089289      1.362553      3.451437
  H      -1.882911      6.083543      6.201456
  H      -2.454713      4.863125      7.354187
  H      -0.503382      4.559759      4.994329
  H      -0.245383      4.052816      6.692123
  H      -0.126500      0.559032      3.283593
  H      -0.305106      2.272905      2.808204
  H      -0.319259      1.028830      5.593256
  H       0.572724      2.463304      5.043018
  H      -3.492995      0.597147      7.218847
  H      -2.505174      0.180579      5.802954
  H      -2.689119      2.872489      7.244146
  H      -1.303846      1.754430      7.354384
  C     -10.227732     -0.313486      6.443770
  C      -9.544701      0.924994      6.986957
  O     -10.095053      2.029447      6.960375
  N      -8.286304      0.702084      7.488366
  C      -7.407672      1.626942      8.067095
  C      -6.217243      1.128528      8.625476
  C      -5.299768      1.988416      9.218530
  C      -5.576500      3.348633      9.272920
  F      -4.637469      4.169714      9.814414
  C      -6.745764      3.883549      8.722740
  C      -7.020319      5.357652      8.746503
  O      -6.793509      6.041693      9.733610
  C      -7.542703      5.975416      7.442815
  C      -6.702046      5.503562      6.282349
  C      -7.272612      4.845294      5.177419
  C      -6.437941      4.218424      4.256265
  N      -5.107724      4.247713      4.373794
  C      -4.534345      4.914125      5.433866
  C      -5.315784      5.589943      6.388981
  C      -7.651375      3.006932      8.106104
  C      -2.346046     -4.864743      7.304650
  C      -2.470043     -4.220268      5.939123
  O      -2.932191     -3.092152      5.769342
  N      -2.030382     -5.014622      4.903718
  C      -2.008262     -4.688060      3.529229
  C      -0.953125     -5.182041      2.746045
  C      -0.907698     -4.926159      1.379446
  C      -1.909065     -4.153291      0.805624
  F      -1.856374     -3.949374     -0.538482
  C      -2.979136     -3.646446      1.551306
  C      -4.127863     -2.880176      0.957380
  O      -5.266303     -3.095039      1.347114
  C      -3.834916     -1.759154     -0.042546
  C      -3.840772     -0.473244      0.753637
  C      -4.993434      0.333047      0.792295
  C      -5.022201      1.433346      1.641808
  N      -3.992455      1.722297      2.441290
  C      -2.867812      0.936687      2.435617
  C      -2.743282     -0.148578      1.551239
  C      -3.019677     -3.937126      2.924164
  C      -7.093014     -6.161750     13.530211
  C      -6.688745     -6.588293     12.132959
  O      -6.217699     -7.695292     11.881125
  N      -6.886840     -5.608715     11.180419
  C      -6.595634     -5.636584      9.807589
  C      -6.096843     -6.774238      9.143135
  C      -5.839993     -6.711281      7.776659
  C      -6.064857     -5.535029      7.072951
  F      -5.795692     -5.549276      5.740681
  C      -6.560469     -4.380891      7.697928
  C      -6.814086     -3.054895      7.041775
  O      -7.396791     -2.179138      7.682046
  C      -6.308140     -2.823649      5.634691
  C      -6.297511     -1.380251      5.220179
  C      -7.340377     -0.809004      4.482014
  C      -7.216618      0.539269      4.143935
  N      -6.176909      1.310442      4.456760
  C      -5.143577      0.769469      5.162555
  C      -5.206901     -0.592456      5.571112
  C      -6.821387     -4.469322      9.073876
  H     -10.182472     -0.283817      5.345483
  H      -9.764813     -1.248791      6.782391
  H     -11.284106     -0.285630      6.737602
  H      -7.936818     -0.260128      7.428645
  H      -6.007103      0.058938      8.573692
  H      -4.362366      1.617939      9.633847
  H      -7.504124      7.065982      7.573975
  H      -8.595866      5.689783      7.294129
  H      -8.354196      4.767152      5.071918
  H      -6.840677      3.650397      3.419661
  H      -4.839247      6.060029      7.250699
  H      -8.565895      3.385144      7.658645
  H      -1.290010     -5.039490      7.559114
  H      -2.788603     -4.198620      8.051532
  H      -2.865233     -5.833755      7.330929
  H      -1.577272     -5.887837      5.159107
  H      -0.162669     -5.773626      3.212459
  H      -0.108092     -5.321738      0.753125
  H      -2.866557     -1.904678     -0.533580
  H      -4.633874     -1.751713     -0.795137
  H      -5.861327      0.093534      0.179625
  H      -5.888571      2.091589      1.701192
  H      -1.842413     -0.763375      1.555829
  H      -3.857409     -3.560093      3.506006
  H      -7.086418     -7.040186     14.182726
  H      -6.377526     -5.422678     13.921777
  H      -8.091752     -5.702170     13.542065
  H      -7.276886     -4.732127     11.517082
  H      -5.919230     -7.688604      9.702594
  H      -5.466079     -7.584372      7.240867
  H      -6.921564     -3.439512      4.954794
  H      -5.289019     -3.233884      5.573198
  H      -8.209372     -1.390925      4.172732
  H      -8.016306      1.030670      3.575166
  H      -4.376840     -1.059728      6.098032
  H      -7.210235     -3.570919      9.558857
  N      -2.381681      4.008901      2.756402
  N      -1.757399      4.394361      1.754242
  H      -1.871689      5.411669      1.587491
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.110443060433
  N      -3.222885      4.675237      5.383351
  Mo     -3.217972      3.045617      4.043161
  N      -4.092742      1.595922      5.436675
  C      -3.078554      1.023620      6.305183
  C      -2.129381      2.127827      6.713637
  N      -1.505699      2.788880      5.516569
  C      -0.999739      4.143455      5.901641
  C      -2.183631      5.026924      6.303260
  C      -0.388151      1.917170      4.981852
  C      -0.668309      1.485053      3.541177
  N      -2.096150      1.356223      3.473183
  H      -1.885332      6.088327      6.216733
  H      -2.472422      4.867220      7.360696
  H      -0.506225      4.558797      5.013310
  H      -0.257469      4.053864      6.713238
  H      -0.136740      0.541080      3.322122
  H      -0.303662      2.251656      2.832237
  H      -0.330661      1.030796      5.626277
  H       0.562725      2.460506      5.066402
  H      -3.519273      0.610670      7.231946
  H      -2.527304      0.191687      5.818902
  H      -2.706573      2.884513      7.256407
  H      -1.326708      1.760780      7.374952
  C     -10.222154     -0.321292      6.458097
  C      -9.534671      0.922426      6.982990
  O     -10.090685      2.024162      6.958182
  N      -8.270290      0.707658      7.472209
  C      -7.395140      1.638628      8.046360
  C      -6.201053      1.147460      8.603728
  C      -5.289269      2.012910      9.197681
  C      -5.575250      3.371188      9.253483
  F      -4.642248      4.197859      9.796942
  C      -6.746864      3.899349      8.701519
  C      -7.029954      5.371994      8.726460
  O      -6.808557      6.055746      9.714999
  C      -7.550742      5.989421      7.422332
  C      -6.705555      5.521280      6.264053
  C      -7.271792      4.868956      5.153395
  C      -6.433704      4.241465      4.235868
  N      -5.104167      4.265450      4.361735
  C      -4.534904      4.929039      5.425438
  C      -5.319705      5.603834      6.378394
  C      -7.646519      3.017372      8.083724
  C      -2.462705     -4.942470      7.331351
  C      -2.580382     -4.285719      5.971033
  O      -3.070061     -3.168631      5.806325
  N      -2.091703     -5.051575      4.936178
  C      -2.042991     -4.708662      3.566558
  C      -0.965371     -5.184361      2.802117
  C      -0.892046     -4.914081      1.439569
  C      -1.888219     -4.145711      0.850273
  F      -1.805136     -3.927696     -0.490128
  C      -2.979042     -3.655809      1.576851
  C      -4.122481     -2.890312      0.971571
  O      -5.265125     -3.112136      1.344761
  C      -3.824753     -1.768449     -0.025898
  C      -3.832395     -0.480688      0.767026
  C      -4.980589      0.332558      0.790602
  C      -5.010858      1.437996      1.633629
  N      -3.986997      1.724890      2.441391
  C      -2.868592      0.930700      2.452559
  C      -2.741752     -0.159198      1.574744
  C      -3.046651     -3.960841      2.945876
  C      -6.950926     -6.169394     13.508973
  C      -6.588104     -6.595496     12.100196
  O      -6.133541     -7.705913     11.833307
  N      -6.801771     -5.611229     11.156019
  C      -6.547643     -5.637639      9.775685
  C      -6.081772     -6.779180      9.094423
  C      -5.860935     -6.714857      7.721843
  C      -6.088063     -5.532944      7.028335
  F      -5.856793     -5.546903      5.689415
  C      -6.552386     -4.374692      7.670231
  C      -6.808448     -3.043277      7.025504
  O      -7.378713     -2.169383      7.679828
  C      -6.330305     -2.807241      5.609898
  C      -6.315936     -1.360926      5.205329
  C      -7.351247     -0.786327      4.459577
  C      -7.224969      0.563859      4.129815
  N      -6.187695      1.332739      4.455367
  C      -5.160327      0.787924      5.166944
  C      -5.228493     -0.574736      5.570315
  C      -6.778678     -4.465121      9.052166
  H     -10.245805     -0.268110      5.360170
  H      -9.721993     -1.253008      6.749843
  H     -11.259807     -0.321522      6.814868
  H      -7.915603     -0.252968      7.414091
  H      -5.985154      0.078919      8.552308
  H      -4.350079      1.647311      9.613683
  H      -7.516296      7.080033      7.554687
  H      -8.602669      5.700549      7.270651
  H      -8.353018      4.794617      5.041514
  H      -6.833579      3.676762      3.395601
  H      -4.846689      6.069065      7.244704
  H      -8.563403      3.389750      7.636184
  H      -1.406995     -5.090607      7.603590
  H      -2.939015     -4.298616      8.077043
  H      -2.954990     -5.925783      7.336994
  H      -1.621269     -5.915401      5.192066
  H      -0.179517     -5.772851      3.280128
  H      -0.074447     -5.294937      0.827509
  H      -2.855570     -1.914153     -0.515339
  H      -4.622484     -1.760991     -0.779813
  H      -5.844180      0.094438      0.171336
  H      -5.874647      2.100531      1.683029
  H      -1.844364     -0.778857      1.591283
  H      -3.900049     -3.595715      3.511430
  H      -6.951380     -7.052410     14.155358
  H      -6.207830     -5.451839     13.889115
  H      -7.936950     -5.684626     13.546904
  H      -7.173785     -4.731862     11.505506
  H      -5.902193     -7.698030      9.645864
  H      -5.513796     -7.591058      7.173266
  H      -6.963315     -3.412404      4.938374
  H      -5.316167     -3.225020      5.525531
  H      -8.216200     -1.367214      4.137870
  H      -8.019244      1.058218      3.556039
  H      -4.404330     -1.044577      6.104130
  H      -7.144336     -3.564125      9.550166
  N      -2.367323      4.001528      2.764872
  N      -1.728212      4.381220      1.769811
  H      -1.836568      5.398414      1.598292
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.110637775023
  N      -3.220267      4.676158      5.382700
  Mo     -3.213126      3.037279      4.052341
  N      -4.100779      1.598555      5.449497
  C      -3.091641      1.023705      6.321344
  C      -2.141222      2.125648      6.732001
  N      -1.510509      2.782445      5.536107
  C      -1.004936      4.137148      5.921878
  C      -2.190039      5.022171      6.314853
  C      -0.390151      1.909138      5.008492
  C      -0.667832      1.463620      3.571203
  N      -2.095730      1.338290      3.499695
  H      -1.888286      6.083098      6.234675
  H      -2.489687      4.860200      7.368961
  H      -0.506621      4.550678      5.035390
  H      -0.267064      4.047959      6.737484
  H      -0.138551      0.515934      3.362877
  H      -0.298439      2.222083      2.856143
  H      -0.328072      1.029152      5.661783
  H       0.558443      2.457139      5.087325
  H      -3.536770      0.611343      7.246204
  H      -2.539349      0.192820      5.836190
  H      -2.718877      2.885012      7.270460
  H      -1.342304      1.758294      7.397546
  C     -10.233681     -0.295186      6.433491
  C      -9.543804      0.950983      6.949406
  O     -10.090057      2.056586      6.895938
  N      -8.291632      0.734045      7.467810
  C      -7.422864      1.666601      8.049437
  C      -6.242525      1.174866      8.634866
  C      -5.337664      2.041851      9.237251
  C      -5.617471      3.402183      9.273527
  F      -4.690960      4.229834      9.826561
  C      -6.775221      3.930602      8.693222
  C      -7.052904      5.404479      8.700069
  O      -6.845506      6.096135      9.686252
  C      -7.560667      6.011071      7.385819
  C      -6.706936      5.533813      6.237544
  C      -7.266939      4.883750      5.122389
  C      -6.424404      4.251131      4.212627
  N      -5.095700      4.269712      4.348477
  C      -4.532215      4.932456      5.415563
  C      -5.321561      5.609192      6.363394
  C      -7.667321      3.046923      8.066902
  C      -2.450938     -5.016940      7.314990
  C      -2.595625     -4.353499      5.960464
  O      -3.119375     -3.250875      5.806871
  N      -2.080755     -5.091066      4.918593
  C      -2.033995     -4.731717      3.553884
  C      -0.944988     -5.183331      2.790356
  C      -0.866227     -4.894543      1.432441
  C      -1.868483     -4.131683      0.846255
  F      -1.776928     -3.894001     -0.490306
  C      -2.970592     -3.665409      1.570985
  C      -4.118304     -2.904743      0.966970
  O      -5.259813     -3.131163      1.340931
  C      -3.825756     -1.770749     -0.017879
  C      -3.829553     -0.489086      0.785396
  C      -4.974123      0.329471      0.807571
  C      -5.003174      1.432721      1.653584
  N      -3.980509      1.713867      2.464391
  C      -2.865878      0.914853      2.476988
  C      -2.740836     -0.175053      1.598658
  C      -3.043972     -3.989542      2.936179
  C      -6.817903     -6.166681     13.515074
  C      -6.514775     -6.599338     12.094091
  O      -6.098286     -7.720706     11.811035
  N      -6.733541     -5.607731     11.158995
  C      -6.527303     -5.637765      9.770582
  C      -6.120018     -6.790978      9.071825
  C      -5.943620     -6.729454      7.692814
  C      -6.156269     -5.538709      7.009745
  F      -5.970725     -5.555773      5.664217
  C      -6.564549     -4.369035      7.669138
  C      -6.807302     -3.029641      7.035058
  O      -7.343878     -2.146830      7.706061
  C      -6.361311     -2.798192      5.608527
  C      -6.333503     -1.351422      5.206141
  C      -7.362617     -0.771348      4.455901
  C      -7.227990      0.577596      4.124854
  N      -6.189119      1.341208      4.456060
  C      -5.168402      0.792469      5.173819
  C      -5.243235     -0.570417      5.575483
  C      -6.747944     -4.456883      9.057565
  H     -10.285983     -0.233987      5.337087
  H      -9.721575     -1.225415      6.708365
  H     -11.262839     -0.304953      6.815199
  H      -7.941341     -0.229087      7.428676
  H      -6.031925      0.104579      8.598584
  H      -4.408595      1.675428      9.675198
  H      -7.526292      7.102730      7.509589
  H      -8.611657      5.722181      7.227680
  H      -8.347569      4.815926      5.000791
  H      -6.820542      3.688484      3.369271
  H      -4.853263      6.072364      7.233407
  H      -8.573059      3.419296      7.597177
  H      -1.389821     -5.133037      7.582074
  H      -2.946016     -4.395322      8.067374
  H      -2.911198     -6.015621      7.314940
  H      -1.581602     -5.940744      5.167444
  H      -0.153718     -5.766458      3.266079
  H      -0.039122     -5.255754      0.821222
  H      -2.860357     -1.911720     -0.516295
  H      -4.629088     -1.754947     -0.765686
  H      -5.836204      0.097090      0.183959
  H      -5.864002      2.099416      1.700983
  H      -1.845147     -0.797202      1.616318
  H      -3.907033     -3.643427      3.499885
  H      -6.837803     -7.052846     14.156915
  H      -6.032567     -5.485291     13.876534
  H      -7.779830     -5.639022     13.584880
  H      -7.069095     -4.719286     11.522126
  H      -5.950948     -7.716708      9.615090
  H      -5.642229     -7.614218      7.131042
  H      -7.022908     -3.389030      4.951929
  H      -5.357512     -3.234503      5.497470
  H      -8.229678     -1.347712      4.131920
  H      -8.017366      1.075837      3.547598
  H      -4.424473     -1.042879      6.116689
  H      -7.071226     -3.547338      9.569158
  N      -2.347796      3.981822      2.775975
  N      -1.694435      4.355636      1.787907
  H      -1.794157      5.373410      1.614157
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.110742860737
  N      -3.224678      4.688967      5.388223
  Mo     -3.214795      3.042768      4.064443
  N      -4.121997      1.613194      5.461669
  C      -3.120765      1.032573      6.338370
  C      -2.167696      2.129618      6.754145
  N      -1.526551      2.783510      5.561980
  C      -1.019303      4.136940      5.951465
  C      -2.204291      5.026076      6.334486
  C      -0.405008      1.907500      5.042130
  C      -0.678844      1.448286      3.607950
  N      -2.107055      1.330028      3.527436
  H      -1.896754      6.085923      6.262505
  H      -2.516756      4.861350      7.384432
  H      -0.513736      4.548920      5.068369
  H      -0.287558      4.045634      6.772319
  H      -0.153612      0.495335      3.413500
  H      -0.300189      2.196260      2.886712
  H      -0.340652      1.034055      5.704181
  H       0.542422      2.458073      5.116354
  H      -3.573039      0.621198      7.260335
  H      -2.569200      0.200569      5.855315
  H      -2.745089      2.892001      7.288359
  H      -1.374606      1.759106      7.424880
  C     -10.204129     -0.311404      6.452631
  C      -9.521282      0.947129      6.947428
  O     -10.067836      2.050465      6.859630
  N      -8.275641      0.743848      7.486253
  C      -7.417081      1.688873      8.063149
  C      -6.237174      1.210463      8.660829
  C      -5.341501      2.089225      9.260027
  C      -5.630406      3.447686      9.280966
  F      -4.711905      4.286326      9.830399
  C      -6.787706      3.963320      8.688056
  C      -7.073754      5.435781      8.681332
  O      -6.874222      6.135623      9.663426
  C      -7.576566      6.032074      7.360357
  C      -6.715741      5.552433      6.218455
  C      -7.269033      4.905455      5.098179
  C      -6.421232      4.272133      4.193862
  N      -5.093486      4.287771      4.339196
  C      -4.536637      4.947991      5.410876
  C      -5.331299      5.623943      6.354648
  C      -7.670231      3.067927      8.064765
  C      -2.489229     -5.104231      7.328604
  C      -2.630087     -4.425826      5.980865
  O      -3.162938     -3.326978      5.836066
  N      -2.106941     -5.149482      4.933726
  C      -2.051418     -4.778316      3.573381
  C      -0.956449     -5.226566      2.815839
  C      -0.862373     -4.924226      1.462388
  C      -1.855998     -4.152150      0.873720
  F      -1.750405     -3.901530     -0.459511
  C      -2.964719     -3.690903      1.590960
  C      -4.105211     -2.927359      0.975748
  O      -5.251843     -3.159558      1.329262
  C      -3.800411     -1.790744     -0.002277
  C      -3.812816     -0.508586      0.800619
  C      -4.956497      0.311517      0.802485
  C      -4.996460      1.418301      1.643001
  N      -3.984600      1.701658      2.466384
  C      -2.869593      0.903111      2.498671
  C      -2.735500     -0.192139      1.627898
  C      -3.054251     -4.027890      2.952753
  C      -6.665968     -6.157778     13.480079
  C      -6.408709     -6.589109     12.049555
  O      -6.000967     -7.710166     11.752659
  N      -6.656635     -5.596684     11.122908
  C      -6.494352     -5.625044      9.728514
  C      -6.114291     -6.778703      9.015325
  C      -5.979487     -6.715005      7.631728
  C      -6.206607     -5.521524      6.958001
  F      -6.059007     -5.534370      5.608025
  C      -6.590656     -4.352122      7.631955
  C      -6.846722     -3.011487      7.006569
  O      -7.359704     -2.127151      7.693970
  C      -6.417267     -2.773611      5.576252
  C      -6.371903     -1.324179      5.185339
  C      -7.389835     -0.733306      4.428571
  C      -7.243232      0.616120      4.105206
  N      -6.202757      1.371258      4.450494
  C      -5.191629      0.812480      5.174225
  C      -5.278873     -0.552187      5.568213
  C      -6.732050     -4.441730      9.025049
  H     -10.292346     -0.250970      5.358694
  H      -9.669802     -1.233078      6.713512
  H     -11.221059     -0.338642      6.865990
  H      -7.919520     -0.217871      7.465866
  H      -6.019764      0.141181      8.635366
  H      -4.412532      1.732991      9.706814
  H      -7.546986      7.124531      7.478344
  H      -8.625780      5.738880      7.198389
  H      -8.348893      4.840405      4.968553
  H      -6.812873      3.710757      3.347535
  H      -4.868461      6.083640      7.229429
  H      -8.574737      3.430071      7.584782
  H      -1.428772     -5.215512      7.600322
  H      -2.993469     -4.495092      8.085154
  H      -2.942226     -6.106161      7.314637
  H      -1.595988     -5.993279      5.179006
  H      -0.171620     -5.816661      3.293681
  H      -0.029851     -5.281679      0.856330
  H      -2.830774     -1.932986     -0.492171
  H      -4.597000     -1.772592     -0.757282
  H      -5.809213      0.077839      0.166621
  H      -5.856102      2.087524      1.674405
  H      -1.840125     -0.814128      1.659638
  H      -3.924505     -3.688182      3.510196
  H      -6.687688     -7.046686     14.118119
  H      -5.856051     -5.496184     13.823649
  H      -7.613686     -5.609432     13.578234
  H      -6.979705     -4.708351     11.497452
  H      -5.933095     -7.706390      9.551420
  H      -5.698777     -7.599654      7.059165
  H      -7.098944     -3.346183      4.924046
  H      -5.423162     -3.227715      5.447415
  H      -8.257402     -1.303051      4.093800
  H      -8.023827      1.122642      3.523252
  H      -4.468391     -1.031092      6.116726
  H      -7.036460     -3.532274      9.548244
  N      -2.330394      3.977519      2.794309
  N      -1.659406      4.347642      1.816879
  H      -1.759540      5.363940      1.634950
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.110949950225
  N      -3.214851      4.693082      5.388944
  Mo     -3.204678      3.038222      4.075172
  N      -4.130504      1.622020      5.473782
  C      -3.136987      1.033992      6.354716
  C      -2.179551      2.126148      6.774653
  N      -1.528381      2.776464      5.585317
  C      -1.019476      4.129255      5.976250
  C      -2.204133      5.023124      6.348052
  C      -0.405401      1.896982      5.074670
  C      -0.675675      1.424574      3.643572
  N      -2.104380      1.315317      3.556211
  H      -1.890799      6.081639      6.281952
  H      -2.529283      4.857984      7.394019
  H      -0.506621      4.538091      5.095887
  H      -0.293886      4.037166      6.802426
  H      -0.156308      0.465777      3.462198
  H      -0.287620      2.162147      2.916644
  H      -0.339830      1.030317      5.744923
  H       0.541011      2.449773      5.144604
  H      -3.595962      0.624289      7.274024
  H      -2.587204      0.199470      5.872909
  H      -2.755886      2.891934      7.304968
  H      -1.391893      1.752389      7.449969
  C     -10.236981     -0.287393      6.412825
  C      -9.543204      0.969769      6.895966
  O     -10.076424      2.077826      6.787647
  N      -8.306222      0.759279      7.451509
  C      -7.445797      1.700410      8.032163
  C      -6.272277      1.215572      8.637027
  C      -5.376552      2.088798      9.244245
  C      -5.658463      3.448857      9.264867
  F      -4.739836      4.282330      9.822130
  C      -6.808477      3.971088      8.663414
  C      -7.087287      5.445031      8.654923
  O      -6.890591      6.144016      9.638311
  C      -7.578212      6.043608      7.330516
  C      -6.709657      5.564677      6.194003
  C      -7.256287      4.922325      5.067735
  C      -6.403893      4.285757      4.170226
  N      -5.077099      4.296762      4.325619
  C      -4.526404      4.955405      5.401556
  C      -5.326006      5.631896      6.340576
  C      -7.691393      3.080904      8.032973
  C      -2.587133     -5.148086      7.370640
  C      -2.721448     -4.466322      6.023715
  O      -3.293899     -3.387844      5.872927
  N      -2.154955     -5.168325      4.983493
  C      -2.081074     -4.791256      3.626156
  C      -0.972329     -5.230972      2.882953
  C      -0.860197     -4.923778      1.531960
  C      -1.848997     -4.154217      0.931035
  F      -1.725333     -3.900267     -0.400052
  C      -2.969660     -3.700723      1.634381
  C      -4.107099     -2.939529      1.010696
  O      -5.255601     -3.177060      1.354659
  C      -3.801470     -1.806373      0.029047
  C      -3.809985     -0.521794      0.828359
  C      -4.947627      0.306752      0.822548
  C      -4.981547      1.418933      1.656729
  N      -3.970749      1.698740      2.482981
  C      -2.863709      0.889880      2.524756
  C      -2.733897     -0.209747      1.658979
  C      -3.077582     -4.043736      2.993028
  C      -6.427955     -6.179019     13.438581
  C      -6.246187     -6.604802     11.994784
  O      -5.867319     -7.729056     11.672660
  N      -6.525756     -5.604006     11.086520
  C      -6.429748     -5.625760      9.685793
  C      -6.103204     -6.780832      8.948679
  C      -6.032276     -6.709931      7.560657
  C      -6.269417     -5.507948      6.905660
  F      -6.185692     -5.512955      5.550431
  C      -6.600659     -4.337013      7.604071
  C      -6.856866     -2.987910      6.998171
  O      -7.339833     -2.103237      7.706914
  C      -6.467396     -2.745547      5.557302
  C      -6.405139     -1.294209      5.176459
  C      -7.412142     -0.691136      4.414522
  C      -7.252442      0.658336      4.098237
  N      -6.207296      1.401987      4.452993
  C      -5.205626      0.831117      5.180248
  C      -5.307827     -0.533480      5.569880
  C      -6.679600     -4.433692      9.001491
  H     -10.364599     -0.217119      5.323674
  H      -9.691666     -1.209140      6.648872
  H     -11.239000     -0.322864      6.861438
  H      -7.956961     -0.205227      7.440559
  H      -6.059925      0.145258      8.611045
  H      -4.453129      1.726223      9.697181
  H      -7.548915      7.135960      7.449702
  H      -8.626344      5.751411      7.160175
  H      -8.335319      4.860770      4.929778
  H      -6.791380      3.726009      3.320793
  H      -4.868315      6.088433      7.219714
  H      -8.590212      3.448577      7.546512
  H      -1.529560     -5.225786      7.664280
  H      -3.127214     -4.560328      8.119372
  H      -3.006495     -6.164228      7.342211
  H      -1.621408     -5.995625      5.237048
  H      -0.191856     -5.819570      3.369790
  H      -0.017336     -5.275363      0.936830
  H      -2.833610     -1.950940     -0.463260
  H      -4.599922     -1.789535     -0.724101
  H      -5.799798      0.076702      0.184589
  H      -5.836403      2.094644      1.681461
  H      -1.843221     -0.838102      1.697883
  H      -3.956866     -3.709444      3.538458
  H      -6.453861     -7.072968     14.069471
  H      -5.580200     -5.550896     13.752433
  H      -7.349940     -5.597970     13.582491
  H      -6.819072     -4.713870     11.480751
  H      -5.913298     -7.715147      9.470165
  H      -5.794222     -7.595182      6.969964
  H      -7.179400     -3.298451      4.920723
  H      -5.487238     -3.219653      5.396376
  H      -8.281748     -1.252139      4.070587
  H      -8.024458      1.174022      3.512961
  H      -4.505276     -1.020501      6.122925
  H      -6.943169     -3.522893      9.544176
  N      -2.303106      3.960500      2.808494
  N      -1.616363      4.324874      1.839896
  H      -1.707088      5.341770      1.656158
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111043745076
  N      -3.207295      4.688049      5.388235
  Mo     -3.195851      3.024017      4.087277
  N      -4.153803      1.626117      5.482077
  C      -3.176953      1.026785      6.373904
  C      -2.213885      2.110331      6.804719
  N      -1.542096      2.753628      5.622758
  C      -1.029630      4.103989      6.018044
  C      -2.213259      5.007422      6.368351
  C      -0.417571      1.866061      5.130869
  C      -0.676168      1.378890      3.701928
  N      -2.104958      1.286805      3.596927
  H      -1.889459      6.063255      6.310461
  H      -2.560881      4.843757      7.407227
  H      -0.501268      4.506924      5.144168
  H      -0.317068      4.009133      6.855126
  H      -0.168135      0.410380      3.540754
  H      -0.268569      2.101003      2.970468
  H      -0.358493      1.006822      5.810811
  H       0.528934      2.418518      5.200993
  H      -3.651722      0.620783      7.286728
  H      -2.627571      0.188905      5.897606
  H      -2.789231      2.882341      7.326996
  H      -1.437704      1.730251      7.489682
  C     -10.253822     -0.281569      6.454816
  C      -9.548907      0.987206      6.889744
  O     -10.079552      2.093383      6.755186
  N      -8.313644      0.786982      7.452749
  C      -7.450832      1.738442      8.012638
  C      -6.270305      1.264659      8.612006
  C      -5.375368      2.147045      9.206824
  C      -5.663995      3.505828      9.219177
  F      -4.746850      4.348591      9.764973
  C      -6.819628      4.017159      8.619456
  C      -7.105757      5.489382      8.597573
  O      -6.913842      6.198543      9.574564
  C      -7.587839      6.073549      7.263703
  C      -6.707173      5.586635      6.139744
  C      -7.241862      4.948407      5.005492
  C      -6.381115      4.304639      4.121187
  N      -5.056453      4.304852      4.296135
  C      -4.517229      4.960425      5.379756
  C      -5.325469      5.643473      6.306129
  C      -7.702746      3.117572      8.002673
  C      -2.711853     -5.116354      7.468654
  C      -2.859167     -4.463225      6.109010
  O      -3.473535     -3.410864      5.936032
  N      -2.235680     -5.149432      5.089670
  C      -2.133299     -4.784158      3.730930
  C      -1.006707     -5.227968      3.016782
  C      -0.865608     -4.935843      1.665075
  C      -1.843028     -4.175813      1.033334
  F      -1.689661     -3.937111     -0.297503
  C      -2.979178     -3.717301      1.707793
  C      -4.107000     -2.963410      1.057405
  O      -5.259328     -3.193554      1.394405
  C      -3.790917     -1.837460      0.070376
  C      -3.795843     -0.547157      0.860509
  C      -4.921182      0.297716      0.832736
  C      -4.948436      1.419509      1.655046
  N      -3.945135      1.692539      2.493079
  C      -2.853899      0.864543      2.558373
  C      -2.726771     -0.242777      1.702733
  C      -3.116164     -4.045888      3.067039
  C      -6.093935     -6.258877     13.325138
  C      -6.023954     -6.667271     11.866598
  O      -5.685512     -7.792204     11.504359
  N      -6.351946     -5.650789     10.992964
  C      -6.351084     -5.654491      9.588658
  C      -6.099094     -6.805157      8.816172
  C      -6.121973     -6.715775      7.427592
  C      -6.375124     -5.499390      6.806103
  F      -6.387931     -5.486441      5.448833
  C      -6.631211     -4.332072      7.540775
  C      -6.885249     -2.968016      6.969808
  O      -7.339135     -2.091518      7.707354
  C      -6.552281     -2.711501      5.517099
  C      -6.466079     -1.257152      5.153056
  C      -7.458945     -0.634982      4.387659
  C      -7.279849      0.714425      4.082281
  N      -6.226330      1.439950      4.448105
  C      -5.236968      0.850779      5.177274
  C      -5.361610     -0.513865      5.559872
  C      -6.620925     -4.447629      8.938656
  H     -10.445230     -0.223736      5.374924
  H      -9.686082     -1.194280      6.671425
  H     -11.227915     -0.325081      6.961449
  H      -7.963205     -0.176726      7.458397
  H      -6.053088      0.195088      8.592191
  H      -4.447779      1.791741      9.656178
  H      -7.563031      7.167127      7.372195
  H      -8.633473      5.776450      7.086740
  H      -8.319070      4.894918      4.851274
  H      -6.760918      3.748624      3.265907
  H      -4.877166      6.096946      7.191594
  H      -8.606328      3.477426      7.518952
  H      -1.655838     -5.141134      7.777012
  H      -3.287442     -4.541269      8.200559
  H      -3.084393     -6.150535      7.452938
  H      -1.672319     -5.948387      5.368541
  H      -0.236249     -5.810396      3.526517
  H      -0.009132     -5.292079      1.092688
  H      -2.822345     -1.989417     -0.417722
  H      -4.586213     -1.822756     -0.685969
  H      -5.768107      0.075493      0.185141
  H      -5.792675      2.108626      1.659285
  H      -1.844850     -0.881996      1.759416
  H      -4.006032     -3.706175      3.589376
  H      -6.120572     -7.161707     13.943323
  H      -5.198133     -5.677437     13.591796
  H      -6.975675     -5.638149     13.538231
  H      -6.603996     -4.761878     11.417335
  H      -5.894194     -7.750552      9.311355
  H      -5.944398     -7.596965      6.810213
  H      -7.303203     -3.235696      4.901566
  H      -5.594090     -3.211581      5.311182
  H      -8.334018     -1.181760      4.034490
  H      -8.041942      1.245140      3.497441
  H      -4.570338     -1.013408      6.118317
  H      -6.825877     -3.539462      9.510257
  N      -2.263977      3.926048      2.828418
  N      -1.552596      4.276336      1.872052
  H      -1.625490      5.293681      1.683263
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111084960217
  N      -3.189761      4.685495      5.399302
  Mo     -3.181604      3.021518      4.096507
  N      -4.159182      1.629662      5.484913
  C      -3.190352      1.016654      6.375941
  C      -2.219703      2.090200      6.815282
  N      -1.538884      2.736801      5.639638
  C      -1.022602      4.082881      6.045454
  C      -2.203850      4.990316      6.392184
  C      -0.414579      1.848640      5.148098
  C      -0.674391      1.355937      3.720615
  N      -2.103572      1.274177      3.612777
  H      -1.872888      6.044517      6.346288
  H      -2.562737      4.820506      7.426222
  H      -0.486951      4.487835      5.176966
  H      -0.315813      3.980332      6.886496
  H      -0.173390      0.382680      3.565964
  H      -0.259244      2.070867      2.986308
  H      -0.351847      0.992443      5.831846
  H       0.531352      2.402500      5.214194
  H      -3.670527      0.609200      7.285172
  H      -2.647666      0.176398      5.895713
  H      -2.791427      2.863322      7.339891
  H      -1.448608      1.700956      7.500774
  C     -10.305867     -0.242205      6.387585
  C      -9.586784      1.017084      6.827029
  O     -10.093113      2.131715      6.669873
  N      -8.367738      0.799366      7.418021
  C      -7.501378      1.739351      7.991240
  C      -6.337103      1.249168      8.609077
  C      -5.440279      2.118252      9.220149
  C      -5.710489      3.480882      9.229456
  F      -4.790962      4.310538      9.791228
  C      -6.849195      4.008709      8.611742
  C      -7.114610      5.484974      8.588807
  O      -6.931152      6.188341      9.571688
  C      -7.579067      6.078205      7.252858
  C      -6.690982      5.593468      6.133644
  C      -7.220403      4.966360      4.990756
  C      -6.356790      4.323553      4.108847
  N      -5.033240      4.316679      4.292646
  C      -4.498550      4.963211      5.383837
  C      -5.310085      5.642704      6.310195
  C      -7.734511      3.121986      7.979360
  C      -2.756368     -5.171866      7.512177
  C      -2.899814     -4.509455      6.156570
  O      -3.535368     -3.470012      5.983669
  N      -2.258029     -5.178836      5.137652
  C      -2.152895     -4.805355      3.782259
  C      -1.020487     -5.238937      3.070638
  C      -0.873774     -4.936631      1.722119
  C      -1.852349     -4.178203      1.090054
  F      -1.692669     -3.929389     -0.238175
  C      -2.994934     -3.730952      1.761259
  C      -4.123595     -2.981404      1.107074
  O      -5.276353     -3.215015      1.440168
  C      -3.808929     -1.865300      0.108925
  C      -3.806053     -0.568886      0.889258
  C      -4.928858      0.279263      0.859807
  C      -4.950258      1.406272      1.674976
  N      -3.943679      1.681622      2.508220
  C      -2.854284      0.851190      2.575139
  C      -2.733265     -0.262008      1.725891
  C      -3.137005     -4.068433      3.118042
  C      -5.891100     -6.233853     13.267724
  C      -5.866430     -6.639121     11.806831
  O      -5.527630     -7.759763     11.431597
  N      -6.235064     -5.625485     10.946224
  C      -6.279911     -5.627635      9.542527
  C      -6.045406     -6.775708      8.760839
  C      -6.114542     -6.685254      7.373767
  C      -6.396360     -5.470062      6.762391
  F      -6.456017     -5.456112      5.406546
  C      -6.636299     -4.305310      7.506665
  C      -6.916295     -2.942424      6.945538
  O      -7.345022     -2.067124      7.699639
  C      -6.612357     -2.678491      5.487696
  C      -6.505403     -1.223413      5.133333
  C      -7.486253     -0.585328      4.365612
  C      -7.288879      0.762867      4.067206
  N      -6.228015      1.472824      4.441704
  C      -5.249776      0.867937      5.172838
  C      -5.392658     -0.496704      5.548110
  C      -6.579007     -4.421828      8.903212
  H     -10.517239     -0.168226      5.312588
  H      -9.740944     -1.161386      6.583228
  H     -11.271013     -0.287132      6.911595
  H      -8.031438     -0.169583      7.433055
  H      -6.133650      0.176946      8.591076
  H      -4.525230      1.749257      9.684258
  H      -7.550428      7.171147      7.367153
  H      -8.624281      5.786867      7.064032
  H      -8.296729      4.919536      4.828249
  H      -6.733398      3.775720      3.246907
  H      -4.865800      6.088228      7.201733
  H      -8.624631      3.494984      7.480645
  H      -1.703512     -5.179859      7.832164
  H      -3.350442     -4.613702      8.242376
  H      -3.109995     -6.212450      7.483261
  H      -1.679940     -5.967083      5.417020
  H      -0.249317     -5.820561      3.580375
  H      -0.012079     -5.284056      1.152077
  H      -2.843172     -2.024305     -0.382745
  H      -4.607904     -1.853952     -0.643649
  H      -5.778879      0.054941      0.216953
  H      -5.792912      2.097490      1.678032
  H      -1.853822     -0.904492      1.785130
  H      -4.032582     -3.738994      3.637963
  H      -5.911644     -7.138087     13.884240
  H      -4.979706     -5.665993     13.509952
  H      -6.757634     -5.601824     13.508133
  H      -6.483229     -4.739969     11.379912
  H      -5.817761     -7.720100      9.247960
  H      -5.951521     -7.564633      6.749786
  H      -7.387872     -3.181897      4.885605
  H      -5.669847     -3.195987      5.255713
  H      -8.366530     -1.119416      4.006654
  H      -8.041328      1.306210      3.481499
  H      -4.609686     -1.008119      6.107820
  H      -6.771180     -3.515813      9.482681
  N      -2.233262      3.918716      2.846899
  N      -1.507743      4.269825      1.901725
  H      -1.573732      5.288361      1.716356
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111086488599
  N      -3.193811      4.678182      5.400600
  Mo     -3.187010      3.023014      4.086183
  N      -4.141211      1.614002      5.478230
  C      -3.160485      1.004416      6.357579
  C      -2.191913      2.081513      6.791155
  N      -1.527432      2.739070      5.612248
  C      -1.016747      4.085657      6.022727
  C      -2.200911      4.982407      6.386608
  C      -0.401941      1.862549      5.103789
  C      -0.673991      1.372764      3.677218
  N      -2.103550      1.284467      3.580521
  H      -1.877154      6.039053      6.345295
  H      -2.549773      4.802863      7.422434
  H      -0.491614      4.500272      5.152402
  H      -0.301849      3.982211      6.856789
  H      -0.169582      0.402528      3.514688
  H      -0.268729      2.091851      2.941526
  H      -0.322747      1.004680      5.784146
  H       0.539847      2.424464      5.160294
  H      -3.629139      0.591025      7.270211
  H      -2.618642      0.168448      5.869688
  H      -2.762342      2.848693      7.325924
  H      -1.411171      1.693167      7.466113
  C     -10.276039     -0.288853      6.406798
  C      -9.564735      0.971997      6.854378
  O     -10.075131      2.085362      6.702369
  N      -8.343727      0.757303      7.442776
  C      -7.478198      1.699273      8.013298
  C      -6.304578      1.213229      8.617294
  C      -5.407681      2.084886      9.224221
  C      -5.686385      3.445257      9.242295
  F      -4.765856      4.277768      9.797920
  C      -6.834431      3.969072      8.639004
  C      -7.102744      5.444750      8.623105
  O      -6.915465      6.143861      9.608159
  C      -7.576532      6.043003      7.293017
  C      -6.694121      5.565432      6.166200
  C      -7.228822      4.941230      5.024255
  C      -6.368424      4.307636      4.132491
  N      -5.043692      4.306715      4.306542
  C      -4.504170      4.948773      5.397577
  C      -5.312364      5.619357      6.333592
  C      -7.721155      3.080301      8.011966
  C      -2.602965     -5.111017      7.438161
  C      -2.775225     -4.461633      6.080172
  O      -3.424746     -3.431538      5.907777
  N      -2.152877     -5.138095      5.054602
  C      -2.079920     -4.773243      3.695285
  C      -0.959059     -5.200120      2.962324
  C      -0.840027     -4.897215      1.611335
  C      -1.835704     -4.145969      0.998311
  F      -1.701993     -3.891433     -0.331664
  C      -2.969477     -3.708030      1.690474
  C      -4.110723     -2.963880      1.051920
  O      -5.258993     -3.209917      1.390968
  C      -3.810036     -1.838950      0.059802
  C      -3.810197     -0.549197      0.851294
  C      -4.939499      0.290702      0.835396
  C      -4.965313      1.409546      1.660842
  N      -3.956582      1.684875      2.491104
  C      -2.859228      0.863526      2.544876
  C      -2.735154     -0.241967      1.685242
  C      -3.083957     -4.045757      3.049476
  C      -6.138116     -6.182742     13.367895
  C      -6.060007     -6.599351     11.912236
  O      -5.706372     -7.722688     11.559151
  N      -6.397998     -5.593816     11.029810
  C      -6.389513     -5.608833      9.625392
  C      -6.128242     -6.764466      8.863988
  C      -6.144566     -6.687126      7.474349
  C      -6.402065     -5.477710      6.841490
  F      -6.416646     -5.477877      5.484307
  C      -6.667828     -4.305509      7.565325
  C      -6.934173     -2.949056      6.981923
  O      -7.400047     -2.071461      7.710114
  C      -6.593843     -2.699638      5.528333
  C      -6.483324     -1.248703      5.156360
  C      -7.465476     -0.620131      4.382955
  C      -7.272524      0.726426      4.074914
  N      -6.213669      1.442774      4.443533
  C      -5.230981      0.846199      5.175749
  C      -5.369433     -0.516990      5.560948
  C      -6.662271     -4.408570      8.963957
  H     -10.489591     -0.210041      5.332720
  H      -9.704200     -1.205468      6.595579
  H     -11.239285     -0.344580      6.933141
  H      -8.000088     -0.209193      7.446454
  H      -6.094385      0.142644      8.591225
  H      -4.485004      1.720622      9.677358
  H      -7.549836      7.135476      7.412710
  H      -8.621990      5.749964      7.108086
  H      -8.306015      4.890589      4.868882
  H      -6.748269      3.764567      3.269087
  H      -4.863754      6.063326      7.223725
  H      -8.617580      3.450667      7.522297
  H      -1.545008     -5.103891      7.741011
  H      -3.191172     -4.553219      8.173171
  H      -2.944800     -6.155784      7.423146
  H      -1.561098     -5.918102      5.328414
  H      -0.173617     -5.774775      3.458023
  H       0.013828     -5.237988      1.025703
  H      -2.845320     -1.989369     -0.437094
  H      -4.612691     -1.826192     -0.688775
  H      -5.790916      0.066093      0.194544
  H      -5.812155      2.095572      1.673199
  H      -1.850660     -0.878357      1.733286
  H      -3.972527     -3.724521      3.587039
  H      -6.193737     -7.082158     13.989397
  H      -5.229610     -5.624693     13.641838
  H      -7.005450     -5.538757     13.570629
  H      -6.663509     -4.704816     11.445783
  H      -5.920660     -7.704399      9.368180
  H      -5.960349     -7.572779      6.865353
  H      -7.356470     -3.210904      4.916713
  H      -5.647275     -3.218876      5.320972
  H      -8.346519     -1.159233      4.033515
  H      -8.028308      1.264162      3.488286
  H      -4.583641     -1.021882      6.122343
  H      -6.875737     -3.497253      9.527410
  N      -2.256273      3.933821      2.832876
  N      -1.542115      4.294748      1.882789
  H      -1.613226      5.314375      1.705647
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111234769483
  N      -3.189157      4.664684      5.409015
  Mo     -3.184121      3.009048      4.096162
  N      -4.156358      1.607046      5.481360
  C      -3.185690      0.990624      6.366947
  C      -2.213245      2.060805      6.808534
  N      -1.536652      2.714837      5.634914
  C      -1.021268      4.058351      6.049661
  C      -2.202882      4.962259      6.403790
  C      -0.412574      1.831314      5.135142
  C      -0.677087      1.343137      3.706830
  N      -2.106336      1.264520      3.600474
  H      -1.872113      6.016869      6.365675
  H      -2.561982      4.784633      7.436425
  H      -0.486517      4.469796      5.183692
  H      -0.313813      3.950636      6.889525
  H      -0.178621      0.369237      3.548108
  H      -0.261642      2.059094      2.973892
  H      -0.343944      0.972836      5.815760
  H       0.531910      2.387930      5.198286
  H      -3.663503      0.579832      7.276024
  H      -2.644971      0.152344      5.882171
  H      -2.782062      2.830958      7.340706
  H      -1.439394      1.666550      7.487966
  C     -10.289993     -0.264245      6.413212
  C      -9.577391      0.999100      6.851546
  O     -10.086804      2.111782      6.691955
  N      -8.358823      0.786999      7.446132
  C      -7.493061      1.731698      8.011743
  C      -6.322011      1.247935      8.622163
  C      -5.424680      2.122618      9.223912
  C      -5.701452      3.483723      9.232192
  F      -4.782107      4.318910      9.785883
  C      -6.847317      4.004816      8.622605
  C      -7.116909      5.480224      8.598690
  O      -6.924891      6.186127      9.577919
  C      -7.576829      6.071499      7.260768
  C      -6.688797      5.580614      6.144147
  C      -7.218950      4.958806      4.998826
  C      -6.356216      4.317287      4.115047
  N      -5.032910      4.306173      4.299790
  C      -4.497519      4.944742      5.395019
  C      -5.308145      5.622559      6.323583
  C      -7.733281      3.112994      7.998845
  C      -2.692457     -5.077393      7.482432
  C      -2.856576     -4.444078      6.115958
  O      -3.512626     -3.420729      5.927308
  N      -2.207596     -5.119077      5.105638
  C      -2.115483     -4.764762      3.744184
  C      -0.984583     -5.197931      3.030586
  C      -0.848047     -4.908959      1.678021
  C      -1.835509     -4.164331      1.043814
  F      -1.683718     -3.926411     -0.287286
  C      -2.978098     -3.718856      1.716725
  C      -4.112078     -2.977399      1.062232
  O      -5.263058     -3.214778      1.399003
  C      -3.803218     -1.852383      0.072271
  C      -3.803903     -0.562056      0.862536
  C      -4.928134      0.284271      0.837597
  C      -4.953465      1.404300      1.661727
  N      -3.948589      1.675814      2.498144
  C      -2.857276      0.847131      2.560736
  C      -2.733241     -0.259893      1.703774
  C      -3.109878     -4.043435      3.077357
  C      -5.971700     -6.209344     13.306884
  C      -5.933124     -6.621171     11.848368
  O      -5.586328     -7.742511     11.482386
  N      -6.297432     -5.613806     10.978636
  C      -6.326196     -5.624242      9.574361
  C      -6.083917     -6.776932      8.802327
  C      -6.138055     -6.694987      7.413921
  C      -6.414676     -5.483988      6.792334
  F      -6.464741     -5.479510      5.436043
  C      -6.661290     -4.314362      7.526871
  C      -6.941557     -2.955497      6.955641
  O      -7.384593     -2.079201      7.699533
  C      -6.623493     -2.695857      5.499163
  C      -6.510489     -1.242114      5.139365
  C      -7.491318     -0.603519      4.372146
  C      -7.291314      0.743639      4.071000
  N      -6.228015      1.451918      4.442104
  C      -5.249090      0.846748      5.172146
  C      -5.394503     -0.517713      5.549962
  C      -6.618033     -4.422167      8.924496
  H     -10.510864     -0.189740      5.340349
  H      -9.715902     -1.179295      6.602175
  H     -11.249677     -0.319189      6.946292
  H      -8.017357     -0.180006      7.458549
  H      -6.114150      0.176586      8.604881
  H      -4.503898      1.759985      9.681878
  H      -7.544573      7.164694      7.372140
  H      -8.622626      5.783367      7.070263
  H      -8.295116      4.917414      4.833939
  H      -6.733260      3.777142      3.248533
  H      -4.863210      6.064502      7.216542
  H      -8.628312      3.480980      7.505132
  H      -1.638471     -5.055119      7.798031
  H      -3.296157     -4.519157      8.204525
  H      -3.022025     -6.126077      7.474149
  H      -1.614720     -5.892745      5.394535
  H      -0.205998     -5.768000      3.542116
  H       0.013142     -5.256121      1.107122
  H      -2.836355     -2.004189     -0.419620
  H      -4.601876     -1.838502     -0.680374
  H      -5.776544      0.063758      0.191348
  H      -5.797299      2.093971      1.667664
  H      -1.852295     -0.900586      1.758608
  H      -4.003876     -3.714553      3.599933
  H      -6.016303     -7.110767     13.926420
  H      -5.052952     -5.657924     13.559175
  H      -6.829540     -5.561148     13.534718
  H      -6.553398     -4.726671     11.404339
  H      -5.861390     -7.718198      9.297494
  H      -5.969029     -7.578276      6.797168
  H      -7.398443     -3.197885      4.895185
  H      -5.682685     -3.217423      5.271937
  H      -8.375205     -1.135870      4.019482
  H      -8.044811      1.288584      3.488060
  H      -4.611902     -1.030148      6.108772
  H      -6.816498     -3.512785      9.496469
  N      -2.237654      3.911213      2.848445
  N      -1.513410      4.263114      1.902376
  H      -1.571789      5.283397      1.724478
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111254746970
  N      -3.184842      4.667413      5.403715
  Mo     -3.180483      3.010152      4.093358
  N      -4.159494      1.612347      5.477262
  C      -3.192139      0.992227      6.363944
  C      -2.216654      2.058757      6.807602
  N      -1.536662      2.713438      5.636182
  C      -1.020604      4.056359      6.052834
  C      -2.201543      4.962953      6.402169
  C      -0.412213      1.829319      5.138356
  C      -0.676254      1.336572      3.711615
  N      -2.105225      1.263059      3.604031
  H      -1.868158      6.016776      6.364992
  H      -2.565215      4.786565      7.433362
  H      -0.481841      4.466721      5.188829
  H      -0.316486      3.947621      6.895363
  H      -0.181553      0.360038      3.557385
  H      -0.256984      2.048065      2.976446
  H      -0.342609      0.972655      5.821305
  H       0.531754      2.387028      5.199327
  H      -3.672703      0.583866      7.272819
  H      -2.654550      0.151136      5.880528
  H      -2.783737      2.829533      7.340749
  H      -1.444691      1.661113      7.487241
  C     -10.301145     -0.255691      6.414850
  C      -9.579738      1.006676      6.841372
  O     -10.083644      2.121088      6.676252
  N      -8.363650      0.790972      7.439965
  C      -7.493444      1.733801      8.001768
  C      -6.322841      1.247030      8.610798
  C      -5.421866      2.119282      9.210799
  C      -5.694962      3.481205      9.219671
  F      -4.771812      4.313683      9.771175
  C      -6.840194      4.005394      8.611289
  C      -7.105657      5.481776      8.586555
  O      -6.923088      6.186232      9.568648
  C      -7.573033      6.071426      7.250544
  C      -6.684749      5.584846      6.132399
  C      -7.213909      4.961439      4.987484
  C      -6.350105      4.320225      4.104567
  N      -5.026818      4.309878      4.290477
  C      -4.492735      4.949494      5.385891
  C      -5.304340      5.628662      6.312296
  C      -7.729236      3.115946      7.988373
  C      -2.708570     -5.053402      7.541285
  C      -2.879194     -4.426239      6.172617
  O      -3.530812     -3.400396      5.983819
  N      -2.232415     -5.104851      5.163103
  C      -2.141605     -4.759230      3.799113
  C      -1.014885     -5.205481      3.086920
  C      -0.878411     -4.928064      1.732045
  C      -1.862177     -4.182996      1.092997
  F      -1.711271     -3.957745     -0.240419
  C      -3.001510     -3.725563      1.763382
  C      -4.131785     -2.984529      1.101488
  O      -5.284379     -3.216099      1.436871
  C      -3.816271     -1.870111      0.101384
  C      -3.810115     -0.572592      0.879413
  C      -4.930915      0.278249      0.850008
  C      -4.950540      1.404253      1.666302
  N      -3.943970      1.677126      2.500070
  C      -2.856725      0.843602      2.566644
  C      -2.737066     -0.268680      1.716329
  C      -3.132803     -4.036799      3.127527
  C      -5.917356     -6.247481     13.257021
  C      -5.880506     -6.645620     11.794750
  O      -5.519468     -7.758745     11.417546
  N      -6.262507     -5.635965     10.935353
  C      -6.296070     -5.634558      9.531093
  C      -6.043997     -6.777695      8.748021
  C      -6.104493     -6.684271      7.360524
  C      -6.397308     -5.471103      6.750737
  F      -6.452038     -5.454330      5.394700
  C      -6.652459     -4.310577      7.496401
  C      -6.942293     -2.949100      6.937244
  O      -7.398011     -2.083950      7.686551
  C      -6.640871     -2.680044      5.478950
  C      -6.526929     -1.223943      5.129261
  C      -7.507676     -0.577926      4.368077
  C      -7.302498      0.769661      4.071846
  N      -6.234521      1.471469      4.442349
  C      -5.256902      0.859024      5.168122
  C      -5.407827     -0.505885      5.541564
  C      -6.602890     -4.429933      8.892859
  H     -10.535131     -0.183436      5.344716
  H      -9.727219     -1.171640      6.599681
  H     -11.254103     -0.307223      6.960478
  H      -8.026673     -0.177655      7.456252
  H      -6.118034      0.175007      8.593813
  H      -4.501401      1.754116      9.667322
  H      -7.546418      7.164743      7.361733
  H      -8.617666      5.777382      7.062204
  H      -8.290031      4.917182      4.823106
  H      -6.726239      3.777961      3.238851
  H      -4.860364      6.070927      7.205535
  H      -8.623719      3.486540      7.495710
  H      -1.652894     -5.030977      7.851163
  H      -3.307331     -4.490725      8.264080
  H      -3.039409     -6.101787      7.539622
  H      -1.639692     -5.877681      5.454557
  H      -0.239339     -5.776965      3.601535
  H      -0.020309     -5.285532      1.162845
  H      -2.849456     -2.032067     -0.387561
  H      -4.613908     -1.858660     -0.652325
  H      -5.781406      0.056592      0.206866
  H      -5.791950      2.096883      1.668796
  H      -1.858851     -0.912808      1.774835
  H      -4.022936     -3.697504      3.649542
  H      -5.964300     -7.154756     13.867909
  H      -4.995801     -5.702724     13.513515
  H      -6.772208     -5.598276     13.492813
  H      -6.528944     -4.756109     11.369588
  H      -5.809174     -7.720778      9.234016
  H      -5.928012     -7.560187      6.735403
  H      -7.424779     -3.175375      4.880488
  H      -5.704617     -3.202598      5.236463
  H      -8.394034     -1.105662      4.014483
  H      -8.054722      1.320223      3.492635
  H      -4.625542     -1.024567      6.094688
  H      -6.807240     -3.527471      9.473641
  N      -2.229572      3.908273      2.846197
  N      -1.501684      4.257467      1.902001
  H      -1.556923      5.277774      1.723064
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111304563407
  N      -3.180394      4.655727      5.414111
  Mo     -3.178385      3.003162      4.097588
  N      -4.162056      1.602005      5.475689
  C      -3.197266      0.975620      6.360559
  C      -2.219333      2.037713      6.809538
  N      -1.536808      2.696782      5.641903
  C      -1.019536      4.036758      6.066295
  C      -2.199694      4.943382      6.417395
  C      -0.412605      1.813952      5.141409
  C      -0.677725      1.323459      3.713679
  N      -2.106827      1.255266      3.604006
  H      -1.864035      5.996717      6.387348
  H      -2.567149      4.761816      7.446339
  H      -0.478140      4.450555      5.205587
  H      -0.317595      3.922752      6.909938
  H      -0.186643      0.345212      3.558669
  H      -0.255003      2.034139      2.979706
  H      -0.341417      0.956566      5.823156
  H       0.531021      2.372223      5.202037
  H      -3.679614      0.564874      7.267469
  H      -2.661507      0.134717      5.874323
  H      -2.784631      2.807330      7.346359
  H      -1.448741      1.634678      7.487532
  C     -10.305773     -0.256567      6.402156
  C      -9.583331      1.004352      6.831137
  O     -10.083302      2.119979      6.662486
  N      -8.370151      0.785975      7.434748
  C      -7.499366      1.727022      7.998494
  C      -6.329340      1.238187      8.607130
  C      -5.428188      2.108541      9.209556
  C      -5.700296      3.470614      9.220736
  F      -4.776945      4.301420      9.774547
  C      -6.844673      3.996808      8.612603
  C      -7.108198      5.473602      8.590776
  O      -6.922219      6.175973      9.573697
  C      -7.569556      6.067300      7.254625
  C      -6.679569      5.580371      6.137816
  C      -7.207610      4.963228      4.989007
  C      -6.343452      4.322832      4.105806
  N      -5.020643      4.308075      4.294843
  C      -4.487540      4.941243      5.394383
  C      -5.299506      5.618862      6.321621
  C      -7.734279      3.109343      7.987802
  C      -2.709396     -5.027844      7.540873
  C      -2.883300     -4.408475      6.169140
  O      -3.552502     -3.395199      5.972871
  N      -2.223982     -5.082740      5.164664
  C      -2.134682     -4.742571      3.799468
  C      -1.005552     -5.185594      3.088976
  C      -0.870164     -4.911787      1.733149
  C      -1.857438     -4.173596      1.091473
  F      -1.707295     -3.950841     -0.242475
  C      -2.998913     -3.719651      1.760432
  C      -4.131920     -2.984196      1.097610
  O      -5.283753     -3.219838      1.432526
  C      -3.819715     -1.870707      0.095816
  C      -3.812563     -0.573576      0.874551
  C      -4.932364      0.278510      0.845535
  C      -4.950937      1.403635      1.663065
  N      -3.944711      1.674140      2.498189
  C      -2.858340      0.839109      2.564874
  C      -2.739455     -0.271845      1.712527
  C      -3.129011     -4.027248      3.125199
  C      -5.884480     -6.218130     13.258317
  C      -5.857506     -6.621553     11.797365
  O      -5.494767     -7.734849     11.422164
  N      -6.249599     -5.617052     10.936558
  C      -6.292432     -5.621884      9.532483
  C      -6.045291     -6.768371      8.752909
  C      -6.115292     -6.681286      7.365412
  C      -6.412567     -5.470970      6.752167
  F      -6.478816     -5.460827      5.396659
  C      -6.662931     -4.307110      7.494356
  C      -6.958560     -2.948371      6.931611
  O      -7.407954     -2.080274      7.681278
  C      -6.660516     -2.681176      5.472043
  C      -6.539366     -1.225368      5.122216
  C      -7.517040     -0.574982      4.360824
  C      -7.306280      0.771936      4.065555
  N      -6.235996      1.469277      4.437661
  C      -5.261311      0.852654      5.163751
  C      -5.417121     -0.512339      5.535079
  C      -6.603980     -4.420205      8.890956
  H     -10.551123     -0.176914      5.335174
  H      -9.727856     -1.172413      6.574854
  H     -11.252853     -0.314887      6.957451
  H      -8.034043     -0.182993      7.449393
  H      -6.125241      0.166109      8.588009
  H      -4.508170      1.742060      9.665983
  H      -7.540394      7.160351      7.367929
  H      -8.614347      5.776411      7.062407
  H      -8.283404      4.923272      4.821433
  H      -6.718883      3.786052      3.236424
  H      -4.856370      6.056607      7.217503
  H      -8.627974      3.481637      7.494941
  H      -1.655888     -4.986402      7.856090
  H      -3.321308     -4.472656      8.258383
  H      -3.022510     -6.081683      7.541396
  H      -1.622527     -5.846935      5.460983
  H      -0.227283     -5.751607      3.605550
  H      -0.010110     -5.266851      1.165381
  H      -2.853442     -2.031987     -0.394667
  H      -4.618740     -1.860278     -0.656423
  H      -5.782719      0.058820      0.201530
  H      -5.791137      2.097745      1.665095
  H      -1.862087     -0.917142      1.770555
  H      -4.020308     -3.689683      3.646497
  H      -5.943207     -7.122772     13.872219
  H      -4.953091     -5.687992     13.509928
  H      -6.727855     -5.554799     13.495792
  H      -6.515920     -4.736161     11.368719
  H      -5.806924     -7.709218      9.241508
  H      -5.943120     -7.560061      6.743118
  H      -7.451556     -3.170589      4.878018
  H      -5.729550     -3.209630      5.223567
  H      -8.405756     -1.098841      4.007513
  H      -8.056161      1.326216      3.486849
  H      -4.637111     -1.034765      6.088012
  H      -6.804852     -3.515330      9.469192
  N      -2.222946      3.902765      2.854981
  N      -1.491431      4.252979      1.913972
  H      -1.539914      5.274663      1.741022
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111343906319
  N      -3.171735      4.637919      5.431964
  Mo     -3.171003      2.990567      4.107966
  N      -4.164868      1.586268      5.477574
  C      -3.205279      0.950860      6.360983
  C      -2.223436      2.005271      6.818283
  N      -1.535676      2.670771      5.657428
  C      -1.017612      4.006538      6.094150
  C      -2.197345      4.913557      6.444830
  C      -0.410944      1.789865      5.154730
  C      -0.676563      1.299038      3.726827
  N      -2.105447      1.239788      3.612159
  H      -1.858036      5.966012      6.426290
  H      -2.573092      4.724446      7.469396
  H      -0.470256      4.425161      5.239587
  H      -0.320934      3.884950      6.941100
  H      -0.191307      0.317661      3.573231
  H      -0.247057      2.006386      2.993561
  H      -0.335961      0.933120      5.837089
  H       0.531429      2.350340      5.213435
  H      -3.691287      0.538297      7.265184
  H      -2.673333      0.108915      5.872552
  H      -2.785808      2.773305      7.360527
  H      -1.455737      1.593487      7.494287
  C     -10.323979     -0.253342      6.379358
  C      -9.598738      1.005246      6.810248
  O     -10.090260      2.123007      6.631382
  N      -8.392971      0.782379      7.427176
  C      -7.521890      1.720612      7.994775
  C      -6.356617      1.227768      8.609491
  C      -5.456260      2.095055      9.217331
  C      -5.724243      3.457939      9.227133
  F      -4.801785      4.285647      9.787189
  C      -6.863232      3.988108      8.612489
  C      -7.120386      5.466199      8.590862
  O      -6.932294      6.166617      9.574716
  C      -7.566555      6.064639      7.251917
  C      -6.671253      5.574525      6.140454
  C      -7.195317      4.965440      4.985554
  C      -6.328983      4.324990      4.104527
  N      -5.007383      4.303893      4.300894
  C      -4.477839      4.928507      5.406719
  C      -5.292069      5.604970      6.333002
  C      -7.752410      3.103733      7.982975
  C      -2.715606     -4.986780      7.536745
  C      -2.892570     -4.378911      6.160318
  O      -3.570472     -3.373623      5.955130
  N      -2.225712     -5.054162      5.161972
  C      -2.139855     -4.726233      3.793912
  C      -1.012464     -5.176915      3.085440
  C      -0.877947     -4.913325      1.727611
  C      -1.864341     -4.178222      1.081410
  F      -1.715065     -3.964786     -0.254219
  C      -3.004582     -3.717463      1.747752
  C      -4.134750     -2.983446      1.078555
  O      -5.288502     -3.219571      1.405947
  C      -3.815085     -1.866447      0.083236
  C      -3.806012     -0.572992      0.868273
  C      -4.923162      0.282559      0.838221
  C      -4.942305      1.403804      1.660788
  N      -3.938744      1.667801      2.500929
  C      -2.854886      0.829494      2.569084
  C      -2.735863     -0.278618      1.712735
  C      -3.133972     -4.014356      3.114923
  C      -5.814342     -6.173854     13.257700
  C      -5.798971     -6.582125     11.798119
  O      -5.423409     -7.691639     11.424043
  N      -6.215366     -5.587840     10.937038
  C      -6.271630     -5.600553      9.533347
  C      -6.024216     -6.749537      8.757817
  C      -6.108260     -6.670818      7.370537
  C      -6.420140     -5.466087      6.753672
  F      -6.502420     -5.464224      5.399076
  C      -6.670993     -4.299740      7.491796
  C      -6.981322     -2.946221      6.924575
  O      -7.433858     -2.078498      7.672762
  C      -6.691552     -2.680455      5.462737
  C      -6.560746     -1.224519      5.114465
  C      -7.534105     -0.565758      4.354881
  C      -7.312974      0.779896      4.061506
  N      -6.237667      1.468933      4.435042
  C      -5.268043      0.844359      5.161087
  C      -5.432673     -0.520900      5.527928
  C      -6.597880     -4.404606      8.888337
  H     -10.590956     -0.160729      5.318714
  H      -9.740106     -1.169294      6.530067
  H     -11.259762     -0.322799      6.952645
  H      -8.060193     -0.187760      7.443204
  H      -6.155911      0.155101      8.590967
  H      -4.539741      1.726355      9.679123
  H      -7.532527      7.157406      7.366865
  H      -8.611310      5.779764      7.050704
  H      -8.270245      4.932009      4.811133
  H      -6.701526      3.794893      3.229873
  H      -4.851913      6.036899      7.233169
  H      -8.641873      3.478900      7.484556
  H      -1.663700     -4.930024      7.854933
  H      -3.336683     -4.434182      8.248343
  H      -3.015788     -6.044372      7.543532
  H      -1.619633     -5.812444      5.464053
  H      -0.234569     -5.740427      3.605313
  H      -0.018918     -5.274278      1.161981
  H      -2.846977     -2.029617     -0.403197
  H      -4.610928     -1.849068     -0.672173
  H      -5.771272      0.068250      0.189454
  H      -5.780589      2.100263      1.662534
  H      -1.860693     -0.926824      1.771105
  H      -4.023144     -3.669909      3.635367
  H      -5.898705     -7.075048     13.874031
  H      -4.865566     -5.673930     13.506285
  H      -6.635791     -5.484433     13.496894
  H      -6.488842     -4.708306     11.367375
  H      -5.774530     -7.686010      9.249144
  H      -5.936548     -7.552054      6.751607
  H      -7.494831     -3.160343      4.877070
  H      -5.768996     -3.216328      5.201871
  H      -8.426968     -1.082521      4.001932
  H      -8.058483      1.340946      3.483672
  H      -4.656871     -1.050692      6.079308
  H      -6.799372     -3.497987      9.463621
  N      -2.206523      3.890062      2.872279
  N      -1.467343      4.239098      1.936881
  H      -1.507383      5.261825      1.767926
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111370854437
  N      -3.166162      4.619810      5.441366
  Mo     -3.168297      2.975296      4.113844
  N      -4.177868      1.573000      5.473227
  C      -3.227293      0.925254      6.357291
  C      -2.240175      1.970436      6.825596
  N      -1.542599      2.641620      5.673483
  C      -1.023285      3.972679      6.122934
  C      -2.201957      4.882765      6.467285
  C      -0.416215      1.762072      5.172546
  C      -0.680627      1.267543      3.744824
  N      -2.109259      1.220464      3.622723
  H      -1.856970      5.933527      6.460280
  H      -2.590816      4.688317      7.485894
  H      -0.465924      4.393971      5.276201
  H      -0.335508      3.843214      6.975952
  H      -0.204095      0.281109      3.596413
  H      -0.241340      1.968352      3.011097
  H      -0.337571      0.908217      5.857799
  H       0.524219      2.325908      5.228657
  H      -3.720791      0.512294      7.257405
  H      -2.699182      0.080856      5.867816
  H      -2.799506      2.737748      7.372130
  H      -1.478103      1.548131      7.501512
  C     -10.335795     -0.244171      6.392972
  C      -9.602403      1.015140      6.807489
  O     -10.090420      2.133269      6.621640
  N      -8.397648      0.791844      7.426412
  C      -7.523313      1.730437      7.988165
  C      -6.356584      1.238094      8.600480
  C      -5.454605      2.105990      9.205149
  C      -5.722392      3.469023      9.214087
  F      -4.798092      4.297154      9.770736
  C      -6.862207      3.998588      8.600465
  C      -7.118716      5.476875      8.575114
  O      -6.934859      6.179214      9.558368
  C      -7.563123      6.070740      7.233813
  C      -6.664065      5.577749      6.126524
  C      -7.184265      4.974068      4.967063
  C      -6.315912      4.330751      4.090020
  N      -4.995618      4.301324      4.294874
  C      -4.470077      4.919289      5.406243
  C      -5.286060      5.599318      6.328022
  C      -7.752958      3.113631      7.974218
  C      -2.749043     -4.929769      7.581514
  C      -2.927167     -4.341136      6.196930
  O      -3.635899     -3.360778      5.973026
  N      -2.228002     -5.005919      5.213577
  C      -2.139425     -4.694669      3.842183
  C      -1.005062     -5.144518      3.143872
  C      -0.867180     -4.896652      1.783243
  C      -1.856894     -4.177808      1.123781
  F      -1.704713     -3.979874     -0.213992
  C      -3.002796     -3.717700      1.780388
  C      -4.136064     -2.998468      1.101437
  O      -5.289299     -3.241268      1.425346
  C      -3.819675     -1.888595      0.097547
  C      -3.808588     -0.591971      0.877604
  C      -4.922976      0.266855      0.842882
  C      -4.939451      1.391271      1.661504
  N      -3.937043      1.654397      2.503577
  C      -2.856620      0.811706      2.577493
  C      -2.738794     -0.298198      1.723214
  C      -3.135570     -3.999014      3.150097
  C      -5.684183     -6.178281     13.199718
  C      -5.705199     -6.580889     11.738849
  O      -5.329155     -7.686122     11.352483
  N      -6.152341     -5.588578     10.891281
  C      -6.242696     -5.599200      9.489158
  C      -6.017820     -6.747884      8.706526
  C      -6.135081     -6.667163      7.321734
  C      -6.458281     -5.460699      6.714186
  F      -6.574966     -5.456440      5.362283
  C      -6.687922     -4.294700      7.459619
  C      -7.008740     -2.940151      6.901636
  O      -7.444402     -2.073496      7.661125
  C      -6.746901     -2.668395      5.435450
  C      -6.602468     -1.210834      5.096094
  C      -7.569975     -0.537561      4.341731
  C      -7.333464      0.806405      4.052654
  N      -6.250077      1.481437      4.427932
  C      -5.287876      0.843646      5.152117
  C      -5.465980     -0.521802      5.511523
  C      -6.581556     -4.401579      8.853866
  H     -10.652339     -0.140021      5.347386
  H      -9.738348     -1.156660      6.506515
  H     -11.243685     -0.329956      7.007993
  H      -8.066336     -0.178874      7.443611
  H      -6.156238      0.165290      8.583044
  H      -4.536917      1.738279      9.665409
  H      -7.531302      7.164005      7.344549
  H      -8.606801      5.783158      7.030648
  H      -8.258261      4.946664      4.786041
  H      -6.685811      3.805389      3.211396
  H      -4.848917      6.026476      7.231903
  H      -8.642867      3.488290      7.476205
  H      -1.704546     -4.833165      7.914066
  H      -3.399663     -4.392579      8.278375
  H      -3.012388     -5.997064      7.594833
  H      -1.607988     -5.747074      5.529577
  H      -0.224733     -5.695454      3.673520
  H      -0.002994     -5.257832      1.225655
  H      -2.852278     -2.053977     -0.389811
  H      -4.617109     -1.875797     -0.656173
  H      -5.770572      0.053730      0.193033
  H      -5.774819      2.091202      1.657941
  H      -1.865618     -0.948745      1.784592
  H      -4.028033     -3.652879      3.663861
  H      -5.810519     -7.076710     13.813416
  H      -4.704307     -5.736952     13.438362
  H      -6.461259     -5.444834     13.454480
  H      -6.420087     -4.711419     11.329779
  H      -5.758851     -7.685740      9.190306
  H      -5.981129     -7.548150      6.697813
  H      -7.574082     -3.129129      4.867552
  H      -5.840927     -3.215930      5.144501
  H      -8.469799     -1.042298      3.989156
  H      -8.073036      1.378400      3.477977
  H      -4.695264     -1.064087      6.057726
  H      -6.766440     -3.495283      9.435192
  N      -2.189862      3.869210      2.885181
  N      -1.439660      4.212096      1.956242
  H      -1.462361      5.236374      1.793545
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111399075724
  N      -3.165255      4.613174      5.453288
  Mo     -3.166444      2.970339      4.123217
  N      -4.184693      1.567935      5.475630
  C      -3.239353      0.917305      6.363150
  C      -2.251293      1.958957      6.836574
  N      -1.547432      2.630633      5.688732
  C      -1.027151      3.959506      6.143575
  C      -2.205410      4.871370      6.484568
  C      -0.420697      1.750126      5.190252
  C      -0.681597      1.255568      3.761883
  N      -2.109627      1.214138      3.633132
  H      -1.858200      5.921417      6.482095
  H      -2.599676      4.675014      7.500718
  H      -0.464864      4.381479      5.300455
  H      -0.343819      3.826365      6.999582
  H      -0.208522      0.267180      3.615497
  H      -0.236306      1.954433      3.029907
  H      -0.343160      0.896662      5.876343
  H       0.519622      2.313975      5.247697
  H      -3.737736      0.505273      7.261060
  H      -2.711871      0.071489      5.875916
  H      -2.810578      2.726731      7.382534
  H      -1.493101      1.533217      7.514751
  C     -10.335366     -0.242482      6.369140
  C      -9.602319      1.016165      6.786215
  O     -10.088342      2.134743      6.597730
  N      -8.401031      0.791351      7.411119
  C      -7.529763      1.728405      7.980067
  C      -6.367695      1.234144      8.599537
  C      -5.468946      2.100322      9.211388
  C      -5.735489      3.463553      9.220375
  F      -4.814186      4.289880      9.784641
  C      -6.870663      3.995111      8.599876
  C      -7.125551      5.473649      8.575017
  O      -6.946567      6.174363      9.560341
  C      -7.565339      6.069530      7.233122
  C      -6.663506      5.577086      6.127817
  C      -7.180985      4.976110      4.965718
  C      -6.310962      4.332477      4.090547
  N      -4.991432      4.300157      4.299940
  C      -4.468481      4.915491      5.413877
  C      -5.286127      5.596091      6.333737
  C      -7.757966      3.111871      7.966404
  C      -2.766645     -4.944529      7.564732
  C      -2.941539     -4.350892      6.181792
  O      -3.643866     -3.365442      5.960925
  N      -2.242225     -5.013331      5.197269
  C      -2.152320     -4.699769      3.826410
  C      -1.019194     -5.153334      3.128350
  C      -0.878808     -4.904023      1.768374
  C      -1.864794     -4.180060      1.109133
  F      -1.710565     -3.979736     -0.228090
  C      -3.009475     -3.716180      1.765014
  C      -4.137479     -2.991233      1.082856
  O      -5.293160     -3.232411      1.398864
  C      -3.810745     -1.876862      0.087170
  C      -3.799653     -0.584149      0.873771
  C      -4.911580      0.277912      0.836820
  C      -4.929019      1.399471      1.659388
  N      -3.930178      1.656453      2.507351
  C      -2.852878      0.810147      2.583682
  C      -2.733602     -0.296942      1.726008
  C      -3.145189     -3.998769      3.134452
  C      -5.636194     -6.138693     13.208805
  C      -5.663522     -6.546635     11.749626
  O      -5.279443     -7.649949     11.365604
  N      -6.126362     -5.562637     10.900917
  C      -6.226164     -5.580835      9.499468
  C      -6.002504     -6.732912      8.721454
  C      -6.128233     -6.659755      7.337007
  C      -6.458462     -5.457311      6.725261
  F      -6.581857     -5.459611      5.373962
  C      -6.687598     -4.288352      7.466048
  C      -7.013287     -2.937626      6.902459
  O      -7.452827     -2.069673      7.658280
  C      -6.755379     -2.671119      5.434578
  C      -6.609660     -1.214212      5.091648
  C      -7.573705     -0.541854      4.332261
  C      -7.334852      0.801453      4.041319
  N      -6.252475      1.476662      4.419654
  C      -5.293798      0.839408      5.149043
  C      -5.474279     -0.525115      5.509934
  C      -6.573342     -4.387781      8.860218
  H     -10.662871     -0.130827      5.327755
  H      -9.733866     -1.153759      6.470024
  H     -11.236814     -0.336467      6.992540
  H      -8.070599     -0.179644      7.428905
  H      -6.168058      0.161260      8.581806
  H      -4.554728      1.731311      9.677368
  H      -7.533044      7.162619      7.345327
  H      -8.608647      5.783039      7.026429
  H      -8.254459      4.950772      4.781334
  H      -6.678896      3.808592      3.210210
  H      -4.851145      6.020891      7.239750
  H      -8.644144      3.487894      7.462782
  H      -1.722772     -4.849689      7.899741
  H      -3.418593     -4.409474      8.262018
  H      -3.030821     -6.011651      7.574070
  H      -1.626731     -5.759136      5.511163
  H      -0.241629     -5.708274      3.657867
  H      -0.015456     -5.267748      1.211147
  H      -2.841023     -2.044152     -0.394938
  H      -4.603453     -1.856147     -0.671307
  H      -5.756191      0.069824      0.181478
  H      -5.761947      2.102274      1.654016
  H      -1.862441     -0.950018      1.788952
  H      -4.036520     -3.649564      3.648209
  H      -5.783413     -7.031867     13.825837
  H      -4.645739     -5.721239     13.446524
  H      -6.395558     -5.386387     13.461330
  H      -6.397884     -4.685578     11.337166
  H      -5.737398     -7.667407      9.208381
  H      -5.975267     -7.543502      6.716770
  H      -7.585836     -3.131391      4.871009
  H      -5.851305     -3.220497      5.141202
  H      -8.472892     -1.046460      3.977613
  H      -8.071568      1.372659      3.462218
  H      -4.706661     -1.067149      6.060629
  H      -6.757276     -3.478982      9.437925
  N      -2.181404      3.863869      2.899591
  N      -1.426130      4.205987      1.974511
  H      -1.446011      5.230406      1.812372
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111428222983
  N      -3.167512      4.618711      5.452101
  Mo     -3.165389      2.973455      4.124839
  N      -4.185313      1.572555      5.475861
  C      -3.241081      0.924464      6.366633
  C      -2.254903      1.967239      6.840480
  N      -1.549006      2.637663      5.693516
  C      -1.029963      3.967547      6.147529
  C      -2.209156      4.880335      6.483976
  C      -0.421162      1.756563      5.198514
  C      -0.678827      1.258196      3.771190
  N      -2.106314      1.217744      3.638612
  H      -1.862708      5.930608      6.479451
  H      -2.604719      4.686275      7.500052
  H      -0.465343      4.388020      5.305230
  H      -0.349085      3.835485      7.005637
  H      -0.206254      0.269070      3.628374
  H      -0.231032      1.955029      3.038760
  H      -0.343414      0.904997      5.887241
  H       0.518462      2.321630      5.255416
  H      -3.741292      0.514148      7.264259
  H      -2.712441      0.078009      5.882697
  H      -2.815783      2.735322      7.384265
  H      -1.498201      1.542588      7.521124
  C     -10.336054     -0.243041      6.375458
  C      -9.603081      1.018119      6.785123
  O     -10.090869      2.135531      6.594097
  N      -8.400001      0.796512      7.407436
  C      -7.531481      1.735539      7.977300
  C      -6.371519      1.243593      8.602413
  C      -5.476253      2.111898      9.216438
  C      -5.744398      3.474828      9.222103
  F      -4.827116      4.303064      9.789991
  C      -6.877283      4.004297      8.595665
  C      -7.134728      5.482415      8.568277
  O      -6.956138      6.185029      9.552325
  C      -7.570269      6.076986      7.224180
  C      -6.666855      5.582753      6.120988
  C      -7.183041      4.977865      4.960342
  C      -6.312141      4.331800      4.087962
  N      -4.992871      4.300726      4.298723
  C      -4.470878      4.920464      5.410601
  C      -5.289482      5.604083      6.327483
  C      -7.760682      3.118873      7.959618
  C      -2.774875     -4.950428      7.569368
  C      -2.943217     -4.352153      6.187499
  O      -3.627105     -3.353249      5.970085
  N      -2.255489     -5.022948      5.200926
  C      -2.165727     -4.711555      3.829311
  C      -1.039105     -5.178889      3.129735
  C      -0.898727     -4.934366      1.768999
  C      -1.878336     -4.201226      1.110463
  F      -1.725899     -4.005497     -0.227679
  C      -3.016349     -3.723310      1.767674
  C      -4.137177     -2.989598      1.082200
  O      -5.295556     -3.224933      1.392223
  C      -3.798136     -1.875165      0.090097
  C      -3.788317     -0.582480      0.876783
  C      -4.900185      0.279653      0.836139
  C      -4.920357      1.401158      1.658758
  N      -3.923923      1.658063      2.509331
  C      -2.846758      0.812104      2.588489
  C      -2.725105     -0.295473      1.732013
  C      -3.152684     -4.000863      3.138350
  C      -5.610354     -6.154720     13.198971
  C      -5.642938     -6.556957     11.738413
  O      -5.256718     -7.657878     11.349646
  N      -6.113436     -5.572310     10.894829
  C      -6.219817     -5.587228      9.493799
  C      -6.005359     -6.739147      8.712794
  C      -6.135262     -6.662602      7.328981
  C      -6.460673     -5.456988      6.720843
  F      -6.586000     -5.454761      5.369663
  C      -6.681956     -4.288625      7.464744
  C      -7.001470     -2.935743      6.903788
  O      -7.441315     -2.068415      7.660265
  C      -6.749174     -2.669717      5.434932
  C      -6.607217     -1.212481      5.091987
  C      -7.571712     -0.541759      4.331963
  C      -7.334375      0.801822      4.040588
  N      -6.252858      1.478898      4.418593
  C      -5.293795      0.842842      5.148746
  C      -5.473358     -0.521360      5.510810
  C      -6.564085     -4.391412      8.858370
  H     -10.673577     -0.132400      5.337195
  H      -9.730689     -1.152230      6.471175
  H     -11.231219     -0.339948      7.007477
  H      -8.069593     -0.174511      7.429532
  H      -6.170763      0.170790      8.587661
  H      -4.563958      1.744467      9.687458
  H      -7.537223      7.170179      7.335208
  H      -8.613532      5.791519      7.015904
  H      -8.256428      4.950884      4.775630
  H      -6.679175      3.803333      3.209934
  H      -4.855322      6.031974      7.232443
  H      -8.645892      3.492670      7.452623
  H      -1.729980     -4.867311      7.904269
  H      -3.421231     -4.409946      8.267703
  H      -3.050594     -6.014600      7.577250
  H      -1.653381     -5.780671      5.512175
  H      -0.266592     -5.741139      3.658898
  H      -0.040596     -5.308652      1.210712
  H      -2.825898     -2.046791     -0.385137
  H      -4.585304     -1.849984     -0.674021
  H      -5.742830      0.071035      0.178461
  H      -5.753794      2.103368      1.652386
  H      -1.854288     -0.948736      1.797729
  H      -4.039103     -3.641136      3.653262
  H      -5.795201     -7.043869     13.812161
  H      -4.605082     -5.779135     13.443717
  H      -6.340952     -5.374549     13.451100
  H      -6.383205     -4.696670     11.334825
  H      -5.743010     -7.675911      9.196804
  H      -5.989169     -7.545945      6.706518
  H      -7.580675     -3.131008      4.873787
  H      -5.844720     -3.217659      5.138503
  H      -8.470072     -1.047287      3.976386
  H      -8.071083      1.370953      3.459484
  H      -4.705791     -1.062396      6.062255
  H      -6.741420     -3.482744      9.438340
  N      -2.179745      3.866150      2.901010
  N      -1.424063      4.205914      1.975433
  H      -1.448290      5.229168      1.806686
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111452070768
  N      -3.171853      4.619738      5.453163
  Mo     -3.167449      2.973674      4.127337
  N      -4.186281      1.572473      5.476680
  C      -3.242630      0.928152      6.371246
  C      -2.258667      1.973365      6.844336
  N      -1.551512      2.641674      5.697106
  C      -1.032970      3.972505      6.149051
  C      -2.212669      4.885886      6.483083
  C      -0.423144      1.759800      5.204807
  C      -0.677937      1.260766      3.777215
  N      -2.105150      1.220112      3.641644
  H      -1.867355      5.936484      6.474917
  H      -2.607095      4.694614      7.500161
  H      -0.467523      4.391350      5.306516
  H      -0.353031      3.841646      7.008063
  H      -0.205078      0.271637      3.635614
  H      -0.228884      1.957678      3.045607
  H      -0.346664      0.908865      5.894372
  H       0.516418      2.324900      5.262771
  H      -3.744490      0.519738      7.268774
  H      -2.711948      0.081107      5.890706
  H      -2.821433      2.742162      7.385172
  H      -1.503021      1.550956      7.527615
  C     -10.330011     -0.246568      6.379934
  C      -9.598165      1.015961      6.787826
  O     -10.089944      2.132548      6.602497
  N      -8.391059      0.796003      7.402780
  C      -7.524753      1.735126      7.975816
  C      -6.365051      1.243818      8.601756
  C      -5.471919      2.112562      9.218342
  C      -5.741927      3.475055      9.225808
  F      -4.826174      4.303555      9.795546
  C      -6.874490      4.004022      8.598287
  C      -7.133565      5.481732      8.570782
  O      -6.962353      6.183877      9.556485
  C      -7.573345      6.075539      7.227504
  C      -6.671028      5.583158      6.122835
  C      -7.187945      4.974477      4.964478
  C      -6.317424      4.327189      4.092620
  N      -4.998100      4.297026      4.302768
  C      -4.475376      4.920865      5.411954
  C      -5.293396      5.607551      6.327081
  C      -7.755638      3.118187      7.959553
  C      -2.779279     -4.952035      7.551386
  C      -2.940878     -4.351458      6.169761
  O      -3.611323     -3.343010      5.953300
  N      -2.259974     -5.028705      5.183026
  C      -2.168552     -4.717639      3.811181
  C      -1.045548     -5.192140      3.110766
  C      -0.904830     -4.949168      1.749709
  C      -1.880494     -4.209666      1.092267
  F      -1.729223     -4.015158     -0.246168
  C      -3.014397     -3.724108      1.750877
  C      -4.131147     -2.983849      1.065326
  O      -5.290681     -3.214272      1.374461
  C      -3.785341     -1.865261      0.080065
  C      -3.779745     -0.576024      0.872515
  C      -4.892991      0.284428      0.832421
  C      -4.916630      1.403024      1.658949
  N      -3.921925      1.658961      2.511846
  C      -2.843509      0.814526      2.590334
  C      -2.718925     -0.290658      1.731158
  C      -3.151553     -4.000487      3.121514
  C      -5.623800     -6.145781     13.213811
  C      -5.648839     -6.547470     11.753031
  O      -5.251109     -7.644933     11.366056
  N      -6.125961     -5.567701     10.907622
  C      -6.227182     -5.584633      9.506229
  C      -6.009562     -6.737992      8.728132
  C      -6.133416     -6.663795      7.343699
  C      -6.456069     -5.459064      6.732264
  F      -6.573809     -5.458514      5.380345
  C      -6.681628     -4.289756      7.473319
  C      -6.999419     -2.938371      6.908233
  O      -7.439309     -2.068628      7.661841
  C      -6.740568     -2.675395      5.440005
  C      -6.601578     -1.218785      5.093489
  C      -7.564384     -0.552446      4.327595
  C      -7.329333      0.791101      4.033997
  N      -6.251070      1.472118      4.414256
  C      -5.292948      0.839917      5.149106
  C      -5.471116     -0.523484      5.514618
  C      -6.569612     -4.390118      8.867615
  H     -10.672847     -0.135587      5.343487
  H      -9.721160     -1.153830      6.471508
  H     -11.221441     -0.347195      7.016583
  H      -8.059620     -0.174561      7.423764
  H      -6.162761      0.171282      8.585724
  H      -4.559857      1.745611      9.690114
  H      -7.541934      7.168725      7.338979
  H      -8.616632      5.788438      7.021451
  H      -8.261586      4.945220      4.781589
  H      -6.684924      3.794909      3.217114
  H      -4.858637      6.038266      7.230409
  H      -8.640776      3.491320      7.451897
  H      -1.734932     -4.873555      7.889050
  H      -3.425256     -4.409511      8.248474
  H      -3.059564     -6.014966      7.558097
  H      -1.669987     -5.796433      5.492892
  H      -0.276239     -5.759077      3.639551
  H      -0.049764     -5.329062      1.190536
  H      -2.810714     -2.035745     -0.390363
  H      -4.567957     -1.835964     -0.688631
  H      -5.733779      0.076658      0.172139
  H      -5.751217      2.103844      1.653879
  H      -1.847199     -0.942788      1.796317
  H      -4.035093     -3.635090      3.637154
  H      -5.849050     -7.027783     13.824288
  H      -4.608326     -5.809437     13.472532
  H      -6.328593     -5.339759     13.457286
  H      -6.402354     -4.693521     11.346252
  H      -5.748696     -7.673830      9.214696
  H      -5.984779     -7.548205      6.723364
  H      -7.566663     -3.141346      4.874980
  H      -5.832248     -3.221110      5.150599
  H      -8.460421     -1.060284      3.969472
  H      -8.065443      1.356362      3.448413
  H      -4.704441     -1.061375      6.070261
  H      -6.749843     -3.480498      9.445168
  N      -2.183333      3.867244      2.902667
  N      -1.429666      4.205041      1.974674
  H      -1.456508      5.227517      1.801782
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111484441557
  N      -3.175948      4.622136      5.454910
  Mo     -3.169174      2.975121      4.130626
  N      -4.192937      1.575488      5.475605
  C      -3.253152      0.931615      6.374962
  C      -2.270895      1.977353      6.851004
  N      -1.558448      2.643519      5.705766
  C      -1.039895      3.974089      6.158446
  C      -2.219823      4.889034      6.487413
  C      -0.428961      1.760212      5.218774
  C      -0.679211      1.258499      3.790934
  N      -2.106042      1.221437      3.649050
  H      -1.873785      5.939360      6.479038
  H      -2.617564      4.699292      7.503552
  H      -0.470839      4.391465      5.317644
  H      -0.363454      3.842639      7.020078
  H      -0.208796      0.267580      3.653976
  H      -0.225102      1.952490      3.059647
  H      -0.354436      0.911071      5.910462
  H       0.510493      2.325385      5.278008
  H      -3.759505      0.524110      7.270289
  H      -2.720236      0.084186      5.896996
  H      -2.835769      2.747322      7.388083
  H      -1.518698      1.555427      7.538385
  C     -10.318664     -0.245881      6.380467
  C      -9.588707      1.019671      6.782863
  O     -10.082457      2.134718      6.593889
  N      -8.380124      0.804426      7.396636
  C      -7.519007      1.746648      7.972395
  C      -6.360340      1.259537      8.603484
  C      -5.471900      2.131842      9.221958
  C      -5.745512      3.493604      9.226061
  F      -4.833886      4.325619      9.797167
  C      -6.877186      4.018440      8.593437
  C      -7.141012      5.495153      8.562618
  O      -6.975372      6.199531      9.547695
  C      -7.578927      6.085982      7.217190
  C      -6.675056      5.592363      6.114559
  C      -7.190048      4.982974      4.955708
  C      -6.318463      4.333137      4.086749
  N      -4.999943      4.299750      4.301129
  C      -4.478915      4.925196      5.410135
  C      -5.297853      5.615632      6.321597
  C      -7.753467      3.129065      7.952762
  C      -2.804357     -4.964073      7.561603
  C      -2.959543     -4.362137      6.179960
  O      -3.630182     -3.353696      5.961674
  N      -2.276991     -5.040511      5.195054
  C      -2.181227     -4.729570      3.823432
  C      -1.059394     -5.209324      3.124747
  C      -0.914742     -4.966152      1.763992
  C      -1.885650     -4.220936      1.105573
  F      -1.731951     -4.025576     -0.232412
  C      -3.017801     -3.730308      1.763086
  C      -4.130218     -2.984000      1.076939
  O      -5.291024     -3.209655      1.384618
  C      -3.778434     -1.869784      0.089035
  C      -3.774378     -0.578513      0.878122
  C      -4.886484      0.283164      0.832556
  C      -4.911051      1.403652      1.656605
  N      -3.918886      1.659995      2.512541
  C      -2.841533      0.814281      2.596323
  C      -2.715605     -0.292493      1.739233
  C      -3.159063     -4.006714      3.132926
  C      -5.564952     -6.159094     13.192298
  C      -5.605768     -6.554278     11.730189
  O      -5.205688     -7.648173     11.335430
  N      -6.099664     -5.575561     10.893452
  C      -6.215136     -5.589541      9.493044
  C      -6.014420     -6.743799      8.711757
  C      -6.151133     -6.667148      7.328707
  C      -6.470212     -5.459081      6.721838
  F      -6.600708     -5.455854      5.371201
  C      -6.680624     -4.289165      7.466491
  C      -6.995016     -2.935205      6.905693
  O      -7.423998     -2.063961      7.663882
  C      -6.747232     -2.672570      5.435562
  C      -6.606308     -1.216789      5.087541
  C      -7.565562     -0.552031      4.315926
  C      -7.329469      0.791016      4.020744
  N      -6.253343      1.473050      4.404807
  C      -5.298129      0.842203      5.144635
  C      -5.477657     -0.520282      5.511867
  C      -6.555374     -4.391841      8.859495
  H     -10.678707     -0.133196      5.350228
  H      -9.702068     -1.149052      6.459603
  H     -11.198860     -0.355586      7.031260
  H      -8.046911     -0.165310      7.422223
  H      -6.155089      0.187481      8.589863
  H      -4.560776      1.767598      9.697621
  H      -7.547843      7.179343      7.327203
  H      -8.622037      5.798688      7.010512
  H      -8.263283      4.955350      4.770165
  H      -6.684657      3.800488      3.211000
  H      -4.864540      6.047478      7.225105
  H      -8.637576      3.498902      7.440943
  H      -1.763840     -4.874581      7.908145
  H      -3.462088     -4.429667      8.253975
  H      -3.073110     -6.029975      7.564940
  H      -1.693641     -5.812874      5.505957
  H      -0.293965     -5.780301      3.654821
  H      -0.060608     -5.349775      1.205965
  H      -2.802323     -2.043281     -0.377216
  H      -4.557888     -1.841981     -0.683048
  H      -5.725282      0.075162      0.169848
  H      -5.744091      2.106303      1.646666
  H      -1.844883     -0.945571      1.808565
  H      -4.041394     -3.636872      3.647351
  H      -5.854657     -7.025792     13.798192
  H      -4.529176     -5.899516     13.458057
  H      -6.212400     -5.306932     13.436937
  H      -6.373157     -4.703255     11.337395
  H      -5.755675     -7.682116      9.194679
  H      -6.015721     -7.551989      6.705972
  H      -7.577579     -3.136567      4.875389
  H      -5.842426     -3.221341      5.141024
  H      -8.460635     -1.059765      3.955090
  H      -8.064015      1.354924      3.431896
  H      -4.713336     -1.056670      6.072436
  H      -6.723469     -3.481690      9.439810
  N      -2.180028      3.866954      2.908457
  N      -1.423462      4.200550      1.981225
  H      -1.444806      5.223120      1.808144
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111516862788
  N      -3.182495      4.628876      5.452311
  Mo     -3.172956      2.984368      4.126161
  N      -4.187129      1.579601      5.471371
  C      -3.242983      0.940565      6.370132
  C      -2.265055      1.991784      6.843883
  N      -1.556900      2.658132      5.695891
  C      -1.039903      3.990454      6.144987
  C      -2.220984      4.902656      6.477795
  C      -0.426764      1.776346      5.207703
  C      -0.676277      1.278413      3.778267
  N      -2.103271      1.236688      3.638408
  H      -1.878407      5.954047      6.463622
  H      -2.611783      4.715109      7.497095
  H      -0.475131      4.408086      5.301443
  H      -0.359723      3.861481      7.004032
  H      -0.202439      0.289528      3.638703
  H      -0.225604      1.976078      3.048312
  H      -0.353529      0.924973      5.896557
  H       0.512964      2.340844      5.269745
  H      -3.746450      0.530721      7.265866
  H      -2.706730      0.095682      5.890703
  H      -2.833122      2.760453      7.379486
  H      -1.510347      1.574695      7.531416
  C     -10.304227     -0.252166      6.381313
  C      -9.578879      1.015144      6.786721
  O     -10.077290      2.128947      6.603098
  N      -8.367628      0.803158      7.396767
  C      -7.509998      1.747250      7.974793
  C      -6.349502      1.262965      8.604892
  C      -5.462850      2.137311      9.223161
  C      -5.740090      3.498323      9.228278
  F      -4.830364      4.332737      9.798843
  C      -6.874367      4.020243      8.597875
  C      -7.143597      5.495865      8.570158
  O      -6.975519      6.199780      9.555177
  C      -7.582246      6.088683      7.225648
  C      -6.681169      5.594669      6.121228
  C      -7.198513      4.982297      4.965022
  C      -6.328380      4.332414      4.094537
  N      -5.009426      4.300432      4.305908
  C      -4.485966      4.929290      5.412053
  C      -5.303442      5.620339      6.324416
  C      -7.748607      3.128980      7.956910
  C      -2.776443     -4.970348      7.555459
  C      -2.938530     -4.368717      6.174616
  O      -3.597635     -3.351135      5.962051
  N      -2.274553     -5.057547      5.184006
  C      -2.182043     -4.743990      3.812623
  C      -1.067972     -5.230594      3.106740
  C      -0.928140     -4.983964      1.745864
  C      -1.896347     -4.228220      1.095315
  F      -1.748415     -4.028545     -0.242573
  C      -3.021038     -3.731185      1.760786
  C      -4.131564     -2.974185      1.083744
  O      -5.292186     -3.192125      1.397870
  C      -3.778582     -1.865659      0.090222
  C      -3.776077     -0.571694      0.874576
  C      -4.890452      0.287011      0.830952
  C      -4.915618      1.407958      1.654272
  N      -3.921822      1.668000      2.507377
  C      -2.840916      0.826073      2.588216
  C      -2.715006     -0.281472      1.731770
  C      -3.157587     -4.010988      3.129945
  C      -5.631328     -6.174527     13.212134
  C      -5.645835     -6.562714     11.747730
  O      -5.233358     -7.653098     11.355906
  N      -6.138438     -5.586795     10.907011
  C      -6.233784     -5.598724      9.505021
  C      -6.023391     -6.752419      8.725589
  C      -6.141341     -6.674481      7.340881
  C      -6.451928     -5.465721      6.730835
  F      -6.565672     -5.462555      5.378698
  C      -6.671210     -4.296002      7.473704
  C      -6.979824     -2.940793      6.911283
  O      -7.407099     -2.067696      7.668125
  C      -6.723172     -2.679255      5.442479
  C      -6.587006     -1.224642      5.090776
  C      -7.549182     -0.566238      4.317119
  C      -7.320444      0.777653      4.020238
  N      -6.248106      1.465867      4.403311
  C      -5.289141      0.840858      5.143296
  C      -5.462064     -0.521523      5.513780
  C      -6.563824     -4.400002      8.868155
  H     -10.649887     -0.146294      5.345480
  H      -9.688171     -1.154530      6.473926
  H     -11.192607     -0.358256      7.021365
  H      -8.032029     -0.165670      7.423402
  H      -6.141425      0.191485      8.590558
  H      -4.550485      1.774371      9.697539
  H      -7.548417      7.181788      7.337672
  H      -8.626459      5.804269      7.020667
  H      -8.272178      4.953358      4.782109
  H      -6.696112      3.798620      3.220156
  H      -4.868403      6.055382      7.225603
  H      -8.634133      3.497059      7.446375
  H      -1.734045     -4.878841      7.895964
  H      -3.430036     -4.435544      8.251391
  H      -3.043366     -6.036687      7.561505
  H      -1.700871     -5.838903      5.490388
  H      -0.304710     -5.809437      3.631393
  H      -0.080077     -5.372600      1.182082
  H      -2.801533     -2.040659     -0.373604
  H      -4.556464     -1.842544     -0.683761
  H      -5.730760      0.075825      0.171178
  H      -5.750816      2.108121      1.646191
  H      -1.842713     -0.932645      1.799917
  H      -4.034295     -3.635835      3.650216
  H      -5.985892     -7.026886     13.804457
  H      -4.591690     -5.974413     13.510867
  H      -6.239808     -5.290337     13.442430
  H      -6.423418     -4.717292     11.349092
  H      -5.771860     -7.691333      9.211178
  H      -5.998493     -7.558880      6.719182
  H      -7.543819     -3.151157      4.874909
  H      -5.812275     -3.224292      5.159760
  H      -8.441509     -1.078737      3.956315
  H      -8.058622      1.336670      3.431227
  H      -4.694478     -1.051934      6.075965
  H      -6.738911     -3.490275      9.447036
  N      -2.191378      3.882090      2.901638
  N      -1.442733      4.217152      1.968496
  H      -1.464895      5.240150      1.797864
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111544102601
  N      -3.181494      4.633274      5.453762
  Mo     -3.169395      2.987742      4.128589
  N      -4.184357      1.583863      5.475466
  C      -3.239842      0.945320      6.374009
  C      -2.262646      1.997276      6.847288
  N      -1.554825      2.663330      5.698651
  C      -1.038729      3.996337      6.147190
  C      -2.220447      4.907749      6.479515
  C      -0.423975      1.781613      5.212030
  C      -0.673087      1.280521      3.783571
  N      -2.099894      1.238878      3.642969
  H      -1.878157      5.959275      6.464977
  H      -2.611368      4.720629      7.498833
  H      -0.474484      4.414002      5.303313
  H      -0.358150      3.868479      7.006098
  H      -0.199042      0.291280      3.647072
  H      -0.221521      1.976034      3.052105
  H      -0.350049      0.931456      5.902464
  H       0.515567      2.346458      5.273406
  H      -3.742347      0.534731      7.269902
  H      -2.703841      0.100999      5.893588
  H      -2.831599      2.765866      7.381934
  H      -1.507497      1.581610      7.535118
  C     -10.307956     -0.256665      6.372329
  C      -9.582638      1.010497      6.777765
  O     -10.078263      2.124547      6.588297
  N      -8.373599      0.798995      7.392669
  C      -7.516355      1.743890      7.969955
  C      -6.355803      1.259842      8.600472
  C      -5.469777      2.134165      9.219583
  C      -5.747420      3.495093      9.224701
  F      -4.838193      4.329688      9.795816
  C      -6.881519      4.016890      8.593731
  C      -7.150067      5.492749      8.567547
  O      -6.984456      6.194653      9.554444
  C      -7.584297      6.088911      7.223057
  C      -6.681654      5.596268      6.119435
  C      -7.197313      4.984034      4.962486
  C      -6.325777      4.334416      4.093149
  N      -5.007185      4.302818      4.306296
  C      -4.485177      4.932551      5.412663
  C      -5.304131      5.622804      6.324305
  C      -7.755388      3.125635      7.952244
  C      -2.783569     -4.952172      7.573035
  C      -2.950509     -4.360491      6.188485
  O      -3.606946     -3.342544      5.971258
  N      -2.296423     -5.061196      5.199548
  C      -2.202392     -4.754529      3.826916
  C      -1.093980     -5.255234      3.122204
  C      -0.952098     -5.014478      1.760511
  C      -1.912374     -4.250799      1.107644
  F      -1.762674     -4.057917     -0.231005
  C      -3.032087     -3.740201      1.771646
  C      -4.135362     -2.975264      1.091817
  O      -5.297931     -3.180138      1.407714
  C      -3.772790     -1.869623      0.098604
  C      -3.770954     -0.574030      0.880187
  C      -4.884384      0.285613      0.832957
  C      -4.910789      1.407046      1.655304
  N      -3.918255      1.667934      2.509484
  C      -2.837235      0.826355      2.593017
  C      -2.711465     -0.283559      1.739313
  C      -3.170973     -4.014088      3.141757
  C      -5.592204     -6.182108     13.192842
  C      -5.610684     -6.563051     11.726740
  O      -5.188520     -7.647719     11.329121
  N      -6.119391     -5.590406     10.891981
  C      -6.221922     -5.600091      9.490298
  C      -6.017283     -6.752919      8.708378
  C      -6.144105     -6.673354      7.324493
  C      -6.458403     -5.463819      6.717872
  F      -6.582944     -5.460130      5.366760
  C      -6.671602     -4.294550      7.463415
  C      -6.983706     -2.937692      6.905556
  O      -7.407176     -2.066289      7.666330
  C      -6.727972     -2.671552      5.437354
  C      -6.588033     -1.216718      5.089594
  C      -7.548505     -0.555536      4.316099
  C      -7.318257      0.788832      4.022979
  N      -6.245217      1.474572      4.408225
  C      -5.287389      0.846701      5.147413
  C      -5.462583     -0.516137      5.515575
  C      -6.554829     -4.400233      8.856966
  H     -10.659347     -0.148491      5.338710
  H      -9.690951     -1.158926      6.459946
  H     -11.192849     -0.365403      7.016930
  H      -8.038247     -0.169879      7.422531
  H      -6.147799      0.188399      8.586370
  H      -4.557632      1.771066      9.694370
  H      -7.549394      7.181695      7.338112
  H      -8.628488      5.806449      7.015156
  H      -8.270745      4.954559      4.778284
  H      -6.692194      3.800434      3.218256
  H      -4.870643      6.058302      7.226035
  H      -8.640454      3.494041      7.441088
  H      -1.742512     -4.844710      7.913286
  H      -3.443279     -4.420280      8.265477
  H      -3.036647     -6.021785      7.586002
  H      -1.724950     -5.842667      5.509797
  H      -0.336841     -5.840550      3.648582
  H      -0.108435     -5.414357      1.197966
  H      -2.793083     -2.048066     -0.358122
  H      -4.545387     -1.846175     -0.680674
  H      -5.723634      0.073825      0.172016
  H      -5.746438      2.106726      1.646042
  H      -1.840223     -0.935852      1.810490
  H      -4.043825     -3.628511      3.660907
  H      -6.010191     -7.012462     13.775830
  H      -4.545459     -6.055900     13.505776
  H      -6.143793     -5.261312     13.422378
  H      -6.408452     -4.724140     11.337586
  H      -5.763185     -7.692524      9.191299
  H      -6.005824     -7.557064      6.700782
  H      -7.549663     -3.140169      4.868596
  H      -5.818609     -3.218470      5.153383
  H      -8.440088     -1.066755      3.952099
  H      -8.054861      1.350128      3.434142
  H      -4.695914     -1.047714      6.077850
  H      -6.725209     -3.491101      9.438182
  N      -2.187192      3.884853      2.903747
  N      -1.438719      4.218717      1.970159
  H      -1.460705      5.241544      1.798168
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111572583810
  N      -3.182073      4.632481      5.454718
  Mo     -3.167937      2.988909      4.127604
  N      -4.182666      1.583433      5.473864
  C      -3.237964      0.944278      6.371566
  C      -2.261279      1.996264      6.845909
  N      -1.553893      2.663702      5.697658
  C      -1.038719      3.996650      6.147163
  C      -2.220899      4.906868      6.480411
  C      -0.422343      1.783103      5.210698
  C      -0.670772      1.284158      3.781429
  N      -2.097438      1.240435      3.641413
  H      -1.878823      5.958524      6.465973
  H      -2.611649      4.719435      7.499685
  H      -0.475064      4.415389      5.303402
  H      -0.357557      3.869038      7.005671
  H      -0.194966      0.295934      3.643406
  H      -0.220436      1.981358      3.050865
  H      -0.349144      0.931495      5.899533
  H       0.517180      2.347718      5.274205
  H      -3.739834      0.532390      7.267223
  H      -2.701886      0.100805      5.889963
  H      -2.831064      2.763975      7.380876
  H      -1.505572      1.581020      7.533314
  C     -10.308288     -0.261554      6.380654
  C      -9.584868      1.006661      6.785413
  O     -10.081032      2.119966      6.592963
  N      -8.377240      0.797102      7.403774
  C      -7.519011      1.744082      7.976112
  C      -6.356728      1.262194      8.605130
  C      -5.469858      2.138315      9.220410
  C      -5.748412      3.499081      9.223093
  F      -4.838410      4.335615      9.790294
  C      -6.884146      4.018623      8.593302
  C      -7.153390      5.494377      8.565369
  O      -6.989613      6.196949      9.552078
  C      -7.586556      6.089065      7.219952
  C      -6.683014      5.594761      6.117711
  C      -7.197524      4.983152      4.960033
  C      -6.324900      4.334399      4.091000
  N      -5.006459      4.303130      4.305011
  C      -4.485774      4.931543      5.412813
  C      -5.305667      5.620694      6.324276
  C      -7.759019      3.125603      7.955915
  C      -2.783949     -4.951260      7.570493
  C      -2.953368     -4.363339      6.184668
  O      -3.607914     -3.344744      5.966195
  N      -2.303467     -5.068118      5.195811
  C      -2.207453     -4.760886      3.823565
  C      -1.099667     -5.263371      3.119183
  C      -0.955949     -5.020521      1.758081
  C      -1.913412     -4.253664      1.105129
  F      -1.760766     -4.059334     -0.232946
  C      -3.033154     -3.741537      1.768263
  C      -4.133770     -2.972447      1.089470
  O      -5.297090     -3.171587      1.406867
  C      -3.767830     -1.867588      0.096563
  C      -3.767431     -0.571799      0.877669
  C      -4.881327      0.287125      0.830999
  C      -4.908668      1.407833      1.654235
  N      -3.916420      1.668976      2.508512
  C      -2.834633      0.828419      2.591152
  C      -2.708177     -0.281065      1.737037
  C      -3.173736     -4.017510      3.138003
  C      -5.603470     -6.186719     13.196087
  C      -5.606023     -6.559448     11.727934
  O      -5.170790     -7.638556     11.329114
  N      -6.120972     -5.589850     10.893659
  C      -6.219119     -5.598596      9.491507
  C      -6.008689     -6.750023      8.709298
  C      -6.132391     -6.669658      7.325149
  C      -6.450630     -5.461013      6.718837
  F      -6.571439     -5.456626      5.367358
  C      -6.669248     -4.293069      7.464557
  C      -6.983166     -2.936025      6.907465
  O      -7.408415     -2.065782      7.668361
  C      -6.729099     -2.670127      5.438955
  C      -6.588365     -1.215414      5.090581
  C      -7.550580     -0.553186      4.319982
  C      -7.319025      0.790567      4.024971
  N      -6.244216      1.475007      4.407622
  C      -5.285933      0.846749      5.145809
  C      -5.461060     -0.516325      5.513700
  C      -6.554479     -4.399335      8.858227
  H     -10.656244     -0.156001      5.345539
  H      -9.691780     -1.163739      6.472425
  H     -11.195547     -0.368508      7.022294
  H      -8.040759     -0.171367      7.434462
  H      -6.148283      0.190805      8.593357
  H      -4.556312      1.777256      9.694000
  H      -7.551371      7.181945      7.333938
  H      -8.630681      5.806643      7.011521
  H      -8.270720      4.953974      4.774476
  H      -6.690394      3.801682      3.214931
  H      -4.873256      6.056056      7.226571
  H      -8.645087      3.492762      7.445568
  H      -1.746058     -4.826270      7.914672
  H      -3.453908     -4.427904      8.259625
  H      -3.019808     -6.024724      7.584337
  H      -1.730600     -5.848141      5.507173
  H      -0.344483     -5.851455      3.645281
  H      -0.112605     -5.421710      1.195980
  H      -2.786214     -2.046115     -0.355999
  H      -4.537274     -1.844522     -0.685785
  H      -5.720459      0.075293      0.169922
  H      -5.744847      2.106850      1.645050
  H      -1.836589     -0.932934      1.807799
  H      -4.046495     -3.631076      3.656866
  H      -6.076350     -6.998462     13.763972
  H      -4.559543     -6.116519     13.533925
  H      -6.114233     -5.241422     13.420140
  H      -6.418506     -4.726617     11.339474
  H      -5.751806     -7.688984      9.191981
  H      -5.988528     -7.552037      6.700829
  H      -7.551556     -3.139021      4.871498
  H      -5.820075     -3.217352      5.154056
  H      -8.443522     -1.064062      3.958833
  H      -8.056154      1.352943      3.437813
  H      -4.693460     -1.048351      6.074126
  H      -6.728133     -3.491054      9.439799
  N      -2.185862      3.886576      2.902704
  N      -1.438955      4.219734      1.967640
  H      -1.457475      5.243022      1.797949
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111611522102
  N      -3.184696      4.637256      5.454131
  Mo     -3.167838      2.994611      4.126741
  N      -4.179570      1.588388      5.476396
  C      -3.232420      0.950716      6.372299
  C      -2.256693      2.004344      6.844920
  N      -1.552179      2.671981      5.694883
  C      -1.038521      4.006122      6.142033
  C      -2.221481      4.914380      6.477261
  C      -0.420189      1.792305      5.207074
  C      -0.668701      1.296417      3.777229
  N      -2.095329      1.246229      3.640840
  H      -1.880727      5.966506      6.460245
  H      -2.609728      4.728108      7.497597
  H      -0.477907      4.425274      5.296404
  H      -0.354505      3.881342      6.998732
  H      -0.187920      0.311048      3.635539
  H      -0.223249      1.997450      3.047393
  H      -0.348572      0.938475      5.893522
  H       0.519660      2.356037      5.273456
  H      -3.731463      0.537987      7.269240
  H      -2.695874      0.108283      5.890054
  H      -2.827577      2.771364      7.379673
  H      -1.498751      1.591817      7.531394
  C     -10.303812     -0.264195      6.377333
  C      -9.583974      1.004210      6.786869
  O     -10.082288      2.116781      6.595304
  N      -8.378847      0.795604      7.410146
  C      -7.519264      1.744181      7.977792
  C      -6.353582      1.264316      8.601961
  C      -5.465532      2.141758      9.213608
  C      -5.746465      3.502086      9.217346
  F      -4.835745      4.340431      9.781063
  C      -6.885420      4.019397      8.591840
  C      -7.156481      5.495008      8.564445
  O      -6.994250      6.196970      9.551765
  C      -7.591105      6.088669      7.219156
  C      -6.687193      5.594250      6.117029
  C      -7.200801      4.981972      4.959481
  C      -6.326863      4.334905      4.090307
  N      -5.008274      4.306483      4.303481
  C      -4.488866      4.934523      5.412215
  C      -5.309780      5.621638      6.323938
  C      -7.761780      3.125205      7.958696
  C      -2.778173     -4.964717      7.567913
  C      -2.954033     -4.378685      6.182017
  O      -3.597516     -3.352815      5.967181
  N      -2.317348     -5.090329      5.189255
  C      -2.218595     -4.777750      3.818531
  C      -1.112902     -5.282832      3.112478
  C      -0.967437     -5.034142      1.752749
  C      -1.920350     -4.260158      1.102117
  F      -1.764009     -4.061027     -0.234847
  C      -3.038918     -3.745689      1.765788
  C      -4.135246     -2.968307      1.090776
  O      -5.299773     -3.159738      1.409220
  C      -3.763769     -1.863855      0.098931
  C      -3.765259     -0.567553      0.878977
  C      -4.880510      0.289547      0.833895
  C      -4.908629      1.410410      1.656977
  N      -3.915663      1.673233      2.509654
  C      -2.833001      0.834234      2.591017
  C      -2.705670     -0.275135      1.737211
  C      -3.180907     -4.027280      3.134807
  C      -5.632264     -6.201448     13.203884
  C      -5.603655     -6.558667     11.732377
  O      -5.151098     -7.630175     11.332128
  N      -6.121831     -5.591066     10.898203
  C      -6.214111     -5.598740      9.495474
  C      -5.995519     -6.748337      8.712996
  C      -6.114344     -6.666831      7.328555
  C      -6.436302     -5.459156      6.722344
  F      -6.551798     -5.454076      5.370332
  C      -6.662915     -4.293018      7.468071
  C      -6.978393     -2.935693      6.911760
  O      -7.409148     -2.067907      7.672133
  C      -6.720997     -2.668441      5.444252
  C      -6.583143     -1.212789      5.097039
  C      -7.549133     -0.550777      4.330843
  C      -7.318375      0.792595      4.033529
  N      -6.242420      1.477317      4.412780
  C      -5.282552      0.850485      5.149807
  C      -5.454809     -0.513663      5.516700
  C      -6.552571     -4.400387      8.862074
  H     -10.638689     -0.160655      5.337547
  H      -9.690682     -1.167661      6.478380
  H     -11.199931     -0.367108      7.007116
  H      -8.039350     -0.171934      7.436394
  H      -6.143317      0.193274      8.589244
  H      -4.549158      1.783072      9.683467
  H      -7.557346      7.181658      7.332245
  H      -8.634897      5.804465      7.011342
  H      -8.273918      4.950721      4.773925
  H      -6.691661      3.801891      3.214077
  H      -4.878330      6.057462      7.226435
  H      -8.650264      3.491534      7.451917
  H      -1.746272     -4.808990      7.917974
  H      -3.465478     -4.459719      8.253760
  H      -2.982551     -6.044465      7.580424
  H      -1.742653     -5.869706      5.498976
  H      -0.360846     -5.877219      3.635944
  H      -0.125514     -5.436958      1.189661
  H      -2.779468     -2.042834     -0.347493
  H      -4.528605     -1.840664     -0.687866
  H      -5.720329      0.076407      0.174109
  H      -5.746295      2.107612      1.648727
  H      -1.833086     -0.925781      1.806893
  H      -4.052790     -3.639898      3.654468
  H      -6.203857     -6.971893     13.739113
  H      -4.603417     -6.233165     13.588366
  H      -6.066000     -5.216749     13.420223
  H      -6.429324     -4.731339     11.343953
  H      -5.735086     -7.686457      9.195410
  H      -5.963057     -7.547435      6.703489
  H      -7.540822     -3.139996      4.875104
  H      -5.809195     -3.212202      5.161210
  H      -8.442326     -1.063595      3.972977
  H      -8.056486      1.355026      3.447692
  H      -4.684584     -1.045521      6.073513
  H      -6.731176     -3.493342      9.444080
  N      -2.189505      3.891139      2.897599
  N      -1.448380      4.222200      1.957211
  H      -1.461646      5.246019      1.790348
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111635533821
  N      -3.185087      4.639331      5.451017
  Mo     -3.167892      2.996200      4.124675
  N      -4.177778      1.590876      5.476909
  C      -3.229115      0.954254      6.371926
  C      -2.253469      2.008907      6.842809
  N      -1.550518      2.675921      5.691434
  C      -1.037245      4.010871      6.136248
  C      -2.220403      4.918734      6.472129
  C      -0.418781      1.796181      5.202930
  C      -0.667524      1.302787      3.772618
  N      -2.094348      1.247821      3.638862
  H      -1.880624      5.971122      6.453060
  H      -2.606854      4.733551      7.493330
  H      -0.478205      4.429481      5.289296
  H      -0.351786      3.887851      6.992065
  H      -0.183269      0.319606      3.627506
  H      -0.225896      2.007216      3.043661
  H      -0.348524      0.941137      5.887938
  H       0.521469      2.359105      5.270926
  H      -3.726699      0.541760      7.269841
  H      -2.692247      0.111825      5.889950
  H      -2.824458      2.776043      7.377321
  H      -1.494508      1.597717      7.528958
  C     -10.307835     -0.265527      6.387050
  C      -9.586475      1.002756      6.794528
  O     -10.083948      2.115414      6.600915
  N      -8.382062      0.793720      7.418724
  C      -7.520206      1.742552      7.982626
  C      -6.354074      1.262657      8.605666
  C      -5.464278      2.140125      9.214609
  C      -5.744333      3.500675      9.217301
  F      -4.832451      4.339081      9.779120
  C      -6.883825      4.018036      8.592931
  C      -7.154622      5.493836      8.564421
  O      -6.991880      6.196511      9.551114
  C      -7.591813      6.085679      7.219263
  C      -6.688144      5.591773      6.116630
  C      -7.202002      4.978421      4.959783
  C      -6.327944      4.332675      4.089762
  N      -5.009004      4.306890      4.301135
  C      -4.489563      4.935368      5.409670
  C      -5.310512      5.621261      6.322175
  C      -7.761644      3.123767      7.961865
  C      -2.780404     -4.982342      7.554705
  C      -2.953190     -4.392056      6.170245
  O      -3.594075     -3.363979      5.957749
  N      -2.316296     -5.101741      5.175876
  C      -2.213913     -4.782394      3.806947
  C      -1.104856     -5.281102      3.101362
  C      -0.957172     -5.026044      1.743103
  C      -1.910961     -4.252277      1.093420
  F      -1.751814     -4.047090     -0.242346
  C      -3.032752     -3.744168      1.756403
  C      -4.129976     -2.967059      1.083044
  O      -5.294374     -3.161002      1.400328
  C      -3.759534     -1.860038      0.093427
  C      -3.763214     -0.565172      0.875943
  C      -4.880183      0.289827      0.833211
  C      -4.909428      1.409893      1.657521
  N      -3.915953      1.673458      2.509453
  C      -2.832154      0.836131      2.588871
  C      -2.703411     -0.271835      1.733585
  C      -3.176729     -4.032253      3.124037
  C      -5.660130     -6.204197     13.216570
  C      -5.616911     -6.557793     11.744534
  O      -5.162268     -7.629019     11.345829
  N      -6.127631     -5.588135     10.908237
  C      -6.217006     -5.596446      9.505357
  C      -5.995613     -6.746101      8.723521
  C      -6.111000     -6.664829      7.338849
  C      -6.431097     -5.457199      6.731582
  F      -6.541673     -5.451805      5.379100
  C      -6.660423     -4.291151      7.476467
  C      -6.973691     -2.934243      6.918589
  O      -7.407376     -2.066266      7.677195
  C      -6.713865     -2.668482      5.451356
  C      -6.579227     -1.212513      5.103177
  C      -7.547362     -0.551899      4.338508
  C      -7.318445      0.791403      4.039842
  N      -6.241972      1.477133      4.416070
  C      -5.280262      0.851737      5.151650
  C      -5.450664     -0.512210      5.520115
  C      -6.554354     -4.398399      8.870869
  H     -10.631312     -0.167329      5.343028
  H      -9.700180     -1.171222      6.499911
  H     -11.211439     -0.359549      7.007331
  H      -8.042969     -0.174036      7.444711
  H      -6.144325      0.191536      8.593876
  H      -4.547372      1.781651      9.683532
  H      -7.559911      7.178876      7.330778
  H      -8.635242      5.799128      7.012900
  H      -8.275267      4.945253      4.775406
  H      -6.692950      3.798720      3.214199
  H      -4.878825      6.057468      7.224366
  H      -8.650872      3.490078      7.456367
  H      -1.756516     -4.803370      7.917042
  H      -3.486757     -4.496773      8.235323
  H      -2.959151     -6.066571      7.560088
  H      -1.739849     -5.880435      5.484056
  H      -0.351914     -5.875292      3.623768
  H      -0.112573     -5.423508      1.180198
  H      -2.774726     -2.036667     -0.352750
  H      -4.523942     -1.836162     -0.693783
  H      -5.720295      0.076040      0.173998
  H      -5.748212      2.105720      1.650610
  H      -1.829403     -0.920797      1.801350
  H      -4.051326     -3.650074      3.642950
  H      -6.276255     -6.950773     13.736599
  H      -4.642567     -6.280379     13.623046
  H      -6.058051     -5.203125     13.426900
  H      -6.434944     -4.727662     11.352734
  H      -5.735576     -7.683992      9.206560
  H      -5.957707     -7.545401      6.714216
  H      -7.531921     -3.142461      4.881665
  H      -5.800028     -3.209662      5.170049
  H      -8.440736     -1.066191      3.983204
  H      -8.057537      1.352784      3.454262
  H      -4.678652     -1.043558      6.075166
  H      -6.735167     -3.491421      9.452310
  N      -2.192956      3.891741      2.892287
  N      -1.456017      4.222794      1.948622
  H      -1.468754      5.246774      1.782837
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111690833454
  N      -3.186009      4.642087      5.446648
  Mo     -3.171042      2.997876      4.122703
  N      -4.175920      1.594438      5.480609
  C      -3.223517      0.959918      6.373119
  C      -2.247092      2.015986      6.839710
  N      -1.548195      2.681515      5.685272
  C      -1.034788      4.017700      6.125285
  C      -2.217880      4.925239      6.463396
  C      -0.418062      1.800999      5.193821
  C      -0.669023      1.313332      3.762627
  N      -2.096553      1.249183      3.635846
  H      -1.880009      5.978092      6.440846
  H      -2.600261      4.741494      7.486426
  H      -0.479146      4.435187      5.275541
  H      -0.346237      3.897431      6.979035
  H      -0.178447      0.334534      3.609398
  H      -0.235955      2.024866      3.035342
  H      -0.350399      0.943442      5.875759
  H       0.523395      2.361778      5.263877
  H      -3.717875      0.548208      7.273245
  H      -2.686227      0.117491      5.891488
  H      -2.816680      2.783629      7.375068
  H      -1.485801      1.606143      7.524121
  C     -10.312487     -0.260505      6.393417
  C      -9.589438      1.005938      6.804617
  O     -10.086549      2.119336      6.613956
  N      -8.384408      0.793996      7.426210
  C      -7.519247      1.741126      7.988257
  C      -6.352162      1.259326      8.607631
  C      -5.459530      2.135237      9.214588
  C      -5.737961      3.496157      9.219204
  F      -4.823768      4.333150      9.779388
  C      -6.878358      4.015449      8.598394
  C      -7.148106      5.491688      8.569735
  O      -6.980762      6.195266      9.554916
  C      -7.590851      6.081079      7.225555
  C      -6.688875      5.588626      6.120759
  C      -7.204646      4.974054      4.965388
  C      -6.331747      4.330127      4.092940
  N      -5.012017      4.308060      4.299914
  C      -4.490988      4.936678      5.407579
  C      -5.310711      5.620830      6.322475
  C      -7.759098      3.122649      7.969087
  C      -2.774583     -5.016822      7.528253
  C      -2.942887     -4.417096      6.147487
  O      -3.581065     -3.385740      5.941404
  N      -2.305280     -5.120684      5.148838
  C      -2.199528     -4.788414      3.783025
  C      -1.084745     -5.273323      3.076487
  C      -0.936547     -5.007596      1.720386
  C      -1.895243     -4.236732      1.074108
  F      -1.735319     -4.021911     -0.260161
  C      -3.021858     -3.741537      1.738293
  C      -4.124266     -2.967725      1.069866
  O      -5.287065     -3.170368      1.386974
  C      -3.760740     -1.853855      0.084865
  C      -3.766940     -0.562415      0.873165
  C      -4.887503      0.288333      0.836569
  C      -4.917634      1.407195      1.662735
  N      -3.921994      1.672190      2.511891
  C      -2.835982      0.837921      2.586500
  C      -2.705400     -0.267113      1.727924
  C      -3.166011     -4.040843      3.103626
  C      -5.730256     -6.202614     13.244469
  C      -5.650265     -6.551772     11.772800
  O      -5.192951     -7.624489     11.381233
  N      -6.141546     -5.578955     10.928516
  C      -6.219426     -5.590147      9.525139
  C      -5.983766     -6.739461      8.746445
  C      -6.087866     -6.660677      7.360897
  C      -6.408469     -5.455416      6.749256
  F      -6.505101     -5.451422      5.395638
  C      -6.651734     -4.289926      7.490615
  C      -6.967204     -2.936600      6.927051
  O      -7.412529     -2.069534      7.680337
  C      -6.698246     -2.672381      5.461426
  C      -6.571062     -1.215466      5.112915
  C      -7.542547     -0.557887      4.350127
  C      -7.318000      0.785867      4.050829
  N      -6.242443      1.474736      4.424639
  C      -5.277531      0.852444      5.158245
  C      -5.443593     -0.511822      5.527520
  C      -6.558259     -4.394982      8.886196
  H     -10.615944     -0.166052      5.342860
  H      -9.713563     -1.169940      6.521456
  H     -11.228724     -0.343464      6.996156
  H      -8.045441     -0.173996      7.446586
  H      -6.143083      0.188094      8.593710
  H      -4.541596      1.775709      9.680659
  H      -7.562283      7.174645      7.334286
  H      -8.633771      5.790383      7.022631
  H      -8.278364      4.938261      4.784156
  H      -6.698280      3.795271      3.218594
  H      -4.877197      6.056936      7.223835
  H      -8.649559      3.490009      7.466603
  H      -1.773865     -4.778778      7.920185
  H      -3.526742     -4.582847      8.194781
  H      -2.886674     -6.109671      7.518195
  H      -1.726691     -5.899687      5.452011
  H      -0.327855     -5.865176      3.595808
  H      -0.087793     -5.394034      1.156054
  H      -2.777083     -2.024989     -0.365752
  H      -4.528123     -1.828193     -0.699411
  H      -5.729167      0.073041      0.179836
  H      -5.758418      2.100588      1.659361
  H      -1.828335     -0.912448      1.790629
  H      -4.044979     -3.669207      3.622632
  H      -6.437400     -6.891876     13.727668
  H      -4.745736     -6.370345     13.699764
  H      -6.051124     -5.171584     13.442049
  H      -6.451655     -4.717002     11.368244
  H      -5.721832     -7.675176      9.232600
  H      -5.924433     -7.541195      6.738762
  H      -7.510808     -3.151344      4.887976
  H      -5.779113     -3.206947      5.185481
  H      -8.435591     -1.075112      3.998007
  H      -8.059447      1.345262      3.466382
  H      -4.668892     -1.042602      6.079662
  H      -6.751180     -3.488727      9.464870
  N      -2.203851      3.890483      2.882732
  N      -1.476476      4.220002      1.931051
  H      -1.486041      5.244379      1.767883
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111735135982
  N      -3.184105      4.639768      5.443099
  Mo     -3.174518      2.995371      4.120450
  N      -4.172885      1.592905      5.483489
  C      -3.216226      0.959107      6.371998
  C      -2.237703      2.015477      6.834110
  N      -1.543980      2.680762      5.676710
  C      -1.029577      4.017428      6.113239
  C      -2.212153      4.924569      6.455588
  C      -0.416415      1.799841      5.179630
  C      -0.671799      1.319282      3.747388
  N      -2.100267      1.246880      3.628876
  H      -1.876155      5.977876      6.431554
  H      -2.589919      4.740221      7.480315
  H      -0.477665      4.434693      5.260961
  H      -0.337712      3.898286      6.964477
  H      -0.176016      0.344729      3.584485
  H      -0.247840      2.038380      3.022120
  H      -0.350052      0.939390      5.857843
  H       0.526371      2.358451      5.250272
  H      -3.706891      0.547689      7.274329
  H      -2.679636      0.116621      5.889286
  H      -2.804118      2.783382      7.372515
  H      -1.473713      1.604929      7.515164
  C     -10.324493     -0.252516      6.396906
  C      -9.596069      1.009790      6.812650
  O     -10.090061      2.125476      6.627181
  N      -8.390410      0.791118      7.430389
  C      -7.520791      1.733456      7.993987
  C      -6.354673      1.246072      8.610520
  C      -5.457938      2.117468      9.217891
  C      -5.731363      3.479416      9.225991
  F      -4.813414      4.311889      9.786686
  C      -6.870883      4.004325      8.608440
  C      -7.136324      5.481428      8.581406
  O      -6.960604      6.185137      9.565015
  C      -7.585044      6.070398      7.239401
  C      -6.685784      5.580261      6.131249
  C      -7.204960      4.966002      4.977094
  C      -6.334611      4.324633      4.100438
  N      -5.013772      4.305869      4.301442
  C      -4.489556      4.933287      5.408187
  C      -5.306980      5.614296      6.327706
  C      -7.755800      3.115841      7.978383
  C      -2.759565     -5.047168      7.492544
  C      -2.927106     -4.438689      6.115792
  O      -3.570843     -3.408971      5.916815
  N      -2.279865     -5.128410      5.113412
  C      -2.172817     -4.782014      3.750919
  C      -1.049340     -5.245701      3.043792
  C      -0.902075     -4.968503      1.689869
  C      -1.870767     -4.206774      1.047036
  F      -1.712068     -3.981001     -0.285651
  C      -3.004814     -3.731604      1.712707
  C      -4.117282     -2.968000      1.048542
  O      -5.277038     -3.187750      1.364517
  C      -3.767566     -1.845497      0.068303
  C      -3.774916     -0.559055      0.864812
  C      -4.899102      0.287416      0.836651
  C      -4.929428      1.403513      1.666659
  N      -3.931031      1.668477      2.512902
  C      -2.842423      0.837369      2.580258
  C      -2.710848     -0.263237      1.716203
  C      -3.147607     -4.042805      3.075396
  C      -5.820256     -6.180727     13.283699
  C      -5.704742     -6.535911     11.815619
  O      -5.253056     -7.615652     11.437321
  N      -6.163326     -5.558613     10.957823
  C      -6.224668     -5.576357      9.554022
  C      -5.970977     -6.726860      8.782232
  C      -6.060619     -6.654574      7.395432
  C      -6.383193     -5.454224      6.775288
  F      -6.465379     -5.456264      5.420756
  C      -6.643362     -4.287509      7.509390
  C      -6.964327     -2.940525      6.935806
  O      -7.423558     -2.073323      7.681134
  C      -6.684164     -2.679416      5.471739
  C      -6.563019     -1.222114      5.121860
  C      -7.537251     -0.566916      4.360771
  C      -7.317544      0.777895      4.063107
  N      -6.243019      1.469482      4.435146
  C      -5.274169      0.848903      5.164757
  C      -5.436465     -0.515451      5.534462
  C      -6.564809     -4.386212      8.906446
  H     -10.608430     -0.160651      5.340523
  H      -9.736207     -1.166789      6.539062
  H     -11.252267     -0.323052      6.982979
  H      -8.054734     -0.178159      7.445844
  H      -6.148805      0.174306      8.593352
  H      -4.540590      1.753507      9.681613
  H      -7.558997      7.164162      7.346680
  H      -8.627687      5.776495      7.039937
  H      -8.279342      4.928466      4.800114
  H      -6.703767      3.790366      3.226870
  H      -4.870281      6.048827      7.228294
  H      -8.646072      3.486687      7.478239
  H      -1.796957     -4.729916      7.922054
  H      -3.567403     -4.686675      8.137747
  H      -2.778943     -6.145107      7.467258
  H      -1.696350     -5.905802      5.410867
  H      -0.284879     -5.830206      3.560336
  H      -0.046899     -5.338358      1.124130
  H      -2.787423     -2.008957     -0.392610
  H      -4.542314     -1.818098     -0.708672
  H      -5.742825      0.071633      0.182722
  H      -5.772046      2.094618      1.668734
  H      -1.830645     -0.904913      1.772038
  H      -4.033075     -3.687105      3.594485
  H      -6.605748     -6.806672     13.731697
  H      -4.875876     -6.426712     13.784644
  H      -6.067656     -5.126641     13.465509
  H      -6.473113     -4.692113     11.388904
  H      -5.707374     -7.658702      9.274884
  H      -5.884454     -7.536613      6.778965
  H      -7.491483     -3.162454      4.894136
  H      -5.760525     -3.208888      5.202350
  H      -8.430167     -1.086057      4.011071
  H      -8.061922      1.335880      3.481074
  H      -4.659371     -1.046159      6.083765
  H      -6.773255     -3.479629      9.479193
  N      -2.216487      3.886812      2.873649
  N      -1.499717      4.217647      1.914300
  H      -1.508931      5.242581      1.754826
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111780391147
  N      -3.180865      4.640247      5.440566
  Mo     -3.175831      2.995708      4.118386
  N      -4.170299      1.592681      5.482975
  C      -3.211433      0.959342      6.369386
  C      -2.231808      2.015220      6.829518
  N      -1.540868      2.680596      5.670890
  C      -1.025371      4.017025      6.106917
  C      -2.207586      4.924045      6.451954
  C      -0.415171      1.799170      5.170125
  C      -0.674086      1.319485      3.738267
  N      -2.103046      1.247457      3.623225
  H      -1.872340      5.977549      6.429223
  H      -2.583418      4.737667      7.477129
  H      -0.474851      4.434655      5.253938
  H      -0.332419      3.897014      6.957132
  H      -0.179181      0.344869      3.573476
  H      -0.252049      2.039090      3.012420
  H      -0.347750      0.938331      5.847805
  H       0.528183      2.357204      5.238165
  H      -3.700495      0.547425      7.272365
  H      -2.675061      0.117671      5.885320
  H      -2.795547      2.783245      7.370554
  H      -1.466641      1.602863      7.508232
  C     -10.327467     -0.247385      6.389065
  C      -9.597575      1.012570      6.809997
  O     -10.090078      2.129675      6.629640
  N      -8.389779      0.790284      7.422454
  C      -7.519228      1.729271      7.990359
  C      -6.353672      1.238086      8.605071
  C      -5.455324      2.106401      9.214471
  C      -5.726199      3.468763      9.226375
  F      -4.806365      4.297810      9.788724
  C      -6.865174      3.997642      8.610998
  C      -7.127593      5.475153      8.586912
  O      -6.946305      6.177868      9.570288
  C      -7.579196      6.066689      7.247091
  C      -6.681473      5.579550      6.136476
  C      -7.202661      4.966981      4.982151
  C      -6.334106      4.326534      4.103280
  N      -5.012881      4.307377      4.302334
  C      -4.486463      4.933925      5.408279
  C      -5.302515      5.613528      6.330430
  C      -7.751942      3.112072      7.978961
  C      -2.722286     -5.012945      7.510691
  C      -2.903011     -4.412884      6.132031
  O      -3.553340     -3.387258      5.933697
  N      -2.260240     -5.104182      5.128282
  C      -2.164711     -4.765708      3.762608
  C      -1.045829     -5.232405      3.050618
  C      -0.908052     -4.964170      1.693875
  C      -1.882584     -4.207640      1.053486
  F      -1.735026     -3.990248     -0.281845
  C      -3.011787     -3.729108      1.724707
  C      -4.129773     -2.972164      1.060226
  O      -5.287382     -3.197396      1.379582
  C      -3.787480     -1.851344      0.075624
  C      -3.787811     -0.562799      0.868627
  C      -4.910769      0.285547      0.841058
  C      -4.937179      1.403638      1.668270
  N      -3.936323      1.668752      2.511573
  C      -2.848307      0.836559      2.577503
  C      -2.720556     -0.266150      1.715439
  C      -3.145313     -4.031106      3.090198
  C      -5.847510     -6.186145     13.280017
  C      -5.737246     -6.550760     11.813646
  O      -5.308144     -7.640838     11.439194
  N      -6.171604     -5.565325     10.952005
  C      -6.230285     -5.583343      9.548400
  C      -5.975820     -6.733994      8.776888
  C      -6.062395     -6.661776      7.389823
  C      -6.383438     -5.461401      6.768938
  F      -6.464620     -5.463797      5.414480
  C      -6.643238     -4.294105      7.502882
  C      -6.964144     -2.948082      6.927793
  O      -7.428030     -2.081284      7.670973
  C      -6.674562     -2.684487      5.465749
  C      -6.555314     -1.226807      5.117943
  C      -7.530076     -0.572598      4.356868
  C      -7.314485      0.773980      4.064034
  N      -6.242354      1.467784      4.438624
  C      -5.271041      0.847334      5.165427
  C      -5.431018     -0.517648      5.533215
  C      -6.567412     -4.392626      8.900053
  H     -10.605658     -0.154308      5.331306
  H      -9.741263     -1.162731      6.533558
  H     -11.257793     -0.316735      6.971045
  H      -8.056369     -0.179706      7.436403
  H      -6.149639      0.166040      8.584620
  H      -4.538637      1.738674      9.676523
  H      -7.553680      7.160268      7.356334
  H      -8.621896      5.772537      7.048408
  H      -8.277378      4.929916      4.807036
  H      -6.704669      3.793524      3.229568
  H      -4.863904      6.046329      7.230932
  H      -8.642005      3.485085      7.480168
  H      -1.774372     -4.658807      7.943866
  H      -3.545259     -4.679514      8.151460
  H      -2.701970     -6.111053      7.489658
  H      -1.677152     -5.882437      5.423998
  H      -0.277053     -5.812397      3.565837
  H      -0.056658     -5.336643      1.124210
  H      -2.812352     -2.017606     -0.394945
  H      -4.570073     -1.824530     -0.693472
  H      -5.756636      0.069130      0.190125
  H      -5.778441      2.096390      1.671009
  H      -1.841163     -0.908937      1.770802
  H      -4.026940     -3.672193      3.613495
  H      -6.637396     -6.802523     13.733128
  H      -4.903852     -6.434248     13.781419
  H      -6.087293     -5.128774     13.453088
  H      -6.470230     -4.694045     11.381454
  H      -5.714389     -7.666073      9.270327
  H      -5.885746     -7.544189      6.774084
  H      -7.477941     -3.167486      4.882527
  H      -5.749014     -3.212757      5.201116
  H      -8.421626     -1.092584      4.004702
  H      -8.061182      1.331407      3.484364
  H      -4.653573     -1.047646      6.082788
  H      -6.776929     -3.485897      9.472165
  N      -2.221531      3.888221      2.870315
  N      -1.508424      4.221537      1.908995
  H      -1.519415      5.246809      1.751775
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111833055178
  N      -3.178341      4.640625      5.439075
  Mo     -3.173403      2.994814      4.118923
  N      -4.169863      1.593321      5.482571
  C      -3.212382      0.959269      6.370202
  C      -2.232511      2.014759      6.831129
  N      -1.540029      2.679995      5.673105
  C      -1.024423      4.016456      6.109422
  C      -2.206640      4.924383      6.451902
  C      -0.413963      1.798341      5.174088
  C      -0.672064      1.316168      3.742600
  N      -2.100971      1.246103      3.625874
  H      -1.870709      5.977682      6.429165
  H      -2.584008      4.738744      7.476652
  H      -0.472047      4.433203      5.257225
  H      -0.333222      3.896309      6.961032
  H      -0.178390      0.340427      3.580794
  H      -0.248227      2.033718      3.015806
  H      -0.346384      0.938681      5.853171
  H       0.529389      2.356437      5.241594
  H      -3.702641      0.547437      7.272453
  H      -2.676557      0.117224      5.885811
  H      -2.796001      2.783070      7.371926
  H      -1.468375      1.601501      7.510477
  C     -10.328993     -0.247532      6.384797
  C      -9.600757      1.013012      6.806478
  O     -10.094055      2.129941      6.627489
  N      -8.391928      0.791664      7.417529
  C      -7.522313      1.730708      7.986576
  C      -6.357155      1.239416      8.602169
  C      -5.458796      2.107804      9.211425
  C      -5.728773      3.470322      9.221902
  F      -4.808306      4.299145      9.783410
  C      -6.867449      3.999409      8.605863
  C      -7.128433      5.476962      8.581072
  O      -6.945043      6.180332      9.563703
  C      -7.577863      6.069447      7.240753
  C      -6.679177      5.582173      6.130927
  C      -7.199454      4.969468      4.976208
  C      -6.330428      4.327625      4.098881
  N      -5.009418      4.307412      4.299753
  C      -4.483669      4.935206      5.405258
  C      -5.300473      5.615730      6.326194
  C      -7.754532      3.113579      7.974541
  C      -2.720912     -4.972457      7.542919
  C      -2.911808     -4.390210      6.158087
  O      -3.562592     -3.366134      5.953259
  N      -2.273114     -5.090530      5.158418
  C      -2.178997     -4.762743      3.789977
  C      -1.063609     -5.239792      3.079878
  C      -0.925174     -4.980472      1.721388
  C      -1.896198     -4.222388      1.077556
  F      -1.749168     -4.013455     -0.259059
  C      -3.022364     -3.734199      1.747131
  C      -4.137423     -2.977445      1.076822
  O      -5.295983     -3.198137      1.396030
  C      -3.791213     -1.861977      0.088113
  C      -3.788759     -0.570532      0.876492
  C      -4.909932      0.280051      0.845520
  C      -4.934870      1.400025      1.669966
  N      -3.934061      1.665918      2.513051
  C      -2.846674      0.832709      2.581361
  C      -2.721209     -0.273417      1.722887
  C      -3.156871     -4.026937      3.114224
  C      -5.798077     -6.211147     13.250908
  C      -5.703156     -6.566523     11.781238
  O      -5.288852     -7.659273     11.398135
  N      -6.142188     -5.575895     10.927758
  C      -6.218766     -5.590342      9.524986
  C      -5.974822     -6.739163      8.747612
  C      -6.076352     -6.662909      7.361640
  C      -6.402169     -5.460237      6.747693
  F      -6.498850     -5.458683      5.394343
  C      -6.650827     -4.294389      7.487802
  C      -6.972916     -2.945539      6.919408
  O      -7.432730     -2.080581      7.667044
  C      -6.685543     -2.677621      5.457579
  C      -6.561296     -1.220110      5.112804
  C      -7.533357     -0.562466      4.351147
  C      -7.314598      0.784274      4.061084
  N      -6.241761      1.475081      4.438384
  C      -5.272452      0.850939      5.165113
  C      -5.436071     -0.513993      5.530948
  C      -6.560555     -4.396952      8.883668
  H     -10.611553     -0.153554      5.328424
  H      -9.739289     -1.161270      6.525858
  H     -11.256137     -0.321236      6.971401
  H      -8.059076     -0.178387      7.434027
  H      -6.153829      0.167213      8.583060
  H      -4.542630      1.739349      9.673952
  H      -7.551335      7.162884      7.351250
  H      -8.620624      5.776808      7.040286
  H      -8.274013      4.933137      4.799943
  H      -6.700235      3.794132      3.225132
  H      -4.862505      6.049151      7.226722
  H      -8.644200      3.486457      7.474911
  H      -1.806336     -4.553085      7.989493
  H      -3.573297     -4.685480      8.167928
  H      -2.629534     -6.066988      7.533029
  H      -1.694774     -5.870625      5.458422
  H      -0.297733     -5.820659      3.598430
  H      -0.076315     -5.361110      1.153351
  H      -2.816245     -2.032980     -0.381176
  H      -4.573146     -1.836489     -0.681724
  H      -5.755743      0.063201      0.194663
  H      -5.775164      2.094032      1.671024
  H      -1.843391     -0.918126      1.781070
  H      -4.036114     -3.660498      3.636337
  H      -6.652586     -6.751291     13.685095
  H      -4.892599     -6.564615     13.758621
  H      -5.932387     -5.138251     13.439995
  H      -6.432456     -4.705026     11.363433
  H      -5.709104     -7.672800      9.235860
  H      -5.907102     -7.543759      6.741613
  H      -7.490969     -3.156242      4.873574
  H      -5.762640     -3.209637      5.190951
  H      -8.425004     -1.079507      3.995178
  H      -8.059902      1.344162      3.481937
  H      -4.660912     -1.045409      6.082134
  H      -6.760239     -3.490920      9.460403
  N      -2.218385      3.886557      2.870870
  N      -1.507270      4.218402      1.907554
  H      -1.514107      5.244084      1.752442
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111879418663
  N      -3.173133      4.637985      5.431497
  Mo     -3.174290      2.990430      4.113258
  N      -4.167940      1.590186      5.480058
  C      -3.209130      0.954834      6.365371
  C      -2.226712      2.009268      6.823577
  N      -1.537134      2.674411      5.663664
  C      -1.019425      4.010585      6.098711
  C      -2.200126      4.919204      6.443731
  C      -0.413014      1.792403      5.161768
  C      -0.675338      1.310685      3.730629
  N      -2.104627      1.240976      3.618003
  H      -1.862775      5.972109      6.421585
  H      -2.576032      4.732944      7.468895
  H      -0.468622      4.426760      5.245217
  H      -0.326484      3.890084      6.948866
  H      -0.182273      0.334759      3.567977
  H      -0.253733      2.028197      3.002654
  H      -0.344706      0.932192      5.840155
  H       0.531385      2.348886      5.227433
  H      -3.697248      0.543028      7.268620
  H      -2.676316      0.112381      5.878071
  H      -2.787239      2.777900      7.366836
  H      -1.461024      1.594476      7.500239
  C     -10.329940     -0.245381      6.385499
  C      -9.603164      1.012646      6.816149
  O     -10.098767      2.130362      6.648858
  N      -8.391132      0.788886      7.420341
  C      -7.519970      1.725326      7.990989
  C      -6.355306      1.231067      8.605548
  C      -5.454017      2.097499      9.213418
  C      -5.719984      3.460789      9.223199
  F      -4.795697      4.287031      9.782149
  C      -6.858609      3.992679      8.609039
  C      -7.115042      5.470615      8.585236
  O      -6.923117      6.174151      9.566305
  C      -7.568204      6.065124      7.246938
  C      -6.672298      5.578428      6.134342
  C      -7.195657      4.967679      4.979874
  C      -6.329135      4.326119      4.099968
  N      -5.007380      4.305477      4.297233
  C      -4.478577      4.932443      5.401709
  C      -5.293267      5.610561      6.326478
  C      -7.748869      3.108660      7.979862
  C      -2.710268     -4.945364      7.560607
  C      -2.907961     -4.374080      6.172387
  O      -3.574570     -3.361101      5.963908
  N      -2.257390     -5.066956      5.176094
  C      -2.166145     -4.742212      3.806708
  C      -1.044133     -5.207793      3.100198
  C      -0.905322     -4.949446      1.741502
  C      -1.883548     -4.203963      1.094067
  F      -1.735259     -3.996558     -0.242455
  C      -3.017062     -3.727390      1.760349
  C      -4.140915     -2.986955      1.085528
  O      -5.296614     -3.218295      1.408313
  C      -3.810147     -1.872669      0.091364
  C      -3.803320     -0.579570      0.877014
  C      -4.923614      0.272087      0.847569
  C      -4.945190      1.393164      1.670155
  N      -3.941837      1.659980      2.509836
  C      -2.854075      0.826582      2.576183
  C      -2.732896     -0.281788      1.719694
  C      -3.151538     -4.018891      3.127515
  C      -5.817699     -6.216128     13.241340
  C      -5.731889     -6.580747     11.773328
  O      -5.347856     -7.685487     11.393515
  N      -6.141005     -5.579612     10.916672
  C      -6.219195     -5.593751      9.514145
  C      -5.971551     -6.740266      8.734848
  C      -6.074679     -6.662357      7.348824
  C      -6.405901     -5.460353      6.736553
  F      -6.506900     -5.458277      5.383612
  C      -6.656085     -4.296081      7.478645
  C      -6.982462     -2.946276      6.913170
  O      -7.445906     -2.084449      7.661847
  C      -6.693822     -2.675169      5.452120
  C      -6.565553     -1.217982      5.109927
  C      -7.538116     -0.556313      4.352235
  C      -7.317702      0.791154      4.065714
  N      -6.243317      1.478968      4.443010
  C      -5.273209      0.850678      5.165674
  C      -5.438256     -0.514969      5.527764
  C      -6.564417     -4.400179      8.874075
  H     -10.604032     -0.149552      5.327069
  H      -9.742039     -1.159972      6.529298
  H     -11.261079     -0.319213      6.965624
  H      -8.060067     -0.181736      7.435638
  H      -6.155328      0.158196      8.587636
  H      -4.538307      1.726315      9.674736
  H      -7.540225      7.158281      7.359645
  H      -8.611606      5.773988      7.047910
  H      -8.270643      4.932806      4.805939
  H      -6.701133      3.794127      3.226211
  H      -4.852755      6.042851      7.226311
  H      -8.638475      3.483301      7.481410
  H      -1.852378     -4.444393      8.034841
  H      -3.602107     -4.734240      8.161122
  H      -2.520815     -6.027072      7.556184
  H      -1.674390     -5.842714      5.477861
  H      -0.273275     -5.778903      3.622215
  H      -0.051067     -5.321901      1.176154
  H      -2.840192     -2.040736     -0.389416
  H      -4.601280     -1.852395     -0.669064
  H      -5.771466      0.054602      0.199567
  H      -5.785135      2.087660      1.673103
  H      -1.855671     -0.927349      1.776896
  H      -4.036811     -3.662956      3.647030
  H      -6.673558     -6.746855     13.684095
  H      -4.910559     -6.569872     13.745950
  H      -5.943387     -5.140453     13.421509
  H      -6.416494     -4.703351     11.351583
  H      -5.703523     -7.673615      9.222402
  H      -5.901910     -7.541793      6.727745
  H      -7.498598     -3.151559      4.865358
  H      -5.771530     -3.209453      5.187255
  H      -8.430576     -1.070420      3.994431
  H      -8.064171      1.354082      3.490933
  H      -4.663420     -1.047888      6.077534
  H      -6.765292     -3.495058      9.451908
  N      -2.221899      3.883041      2.864115
  N      -1.514585      4.218195      1.899162
  H      -1.522757      5.244440      1.747307
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111908311421
  N      -3.173190      4.635826      5.432774
  Mo     -3.174923      2.991022      4.110852
  N      -4.168208      1.587154      5.474388
  C      -3.209817      0.951010      6.359457
  C      -2.227775      2.004565      6.819518
  N      -1.538011      2.671002      5.660710
  C      -1.019685      4.006021      6.098450
  C      -2.199863      4.914215      6.445654
  C      -0.414242      1.789431      5.157418
  C      -0.676397      1.310502      3.725337
  N      -2.105252      1.242903      3.611983
  H      -1.861379      5.966863      6.425174
  H      -2.575967      4.726574      7.470432
  H      -0.468915      4.423647      5.245642
  H      -0.326390      3.883690      6.948068
  H      -0.184513      0.334092      3.561912
  H      -0.253417      2.028361      2.998543
  H      -0.346671      0.927104      5.833561
  H       0.530578      2.344923      5.224765
  H      -3.698302      0.538358      7.262164
  H      -2.677315      0.109340      5.871440
  H      -2.788776      2.772388      7.363502
  H      -1.462016      1.589234      7.495736
  C     -10.328634     -0.247777      6.391741
  C      -9.603721      1.010004      6.825356
  O     -10.101631      2.127400      6.662678
  N      -8.389317      0.786720      7.425086
  C      -7.516740      1.723190      7.993357
  C      -6.350810      1.228991      8.605628
  C      -5.447893      2.095678      9.210845
  C      -5.713985      3.458906      9.221088
  F      -4.788357      4.285065      9.778005
  C      -6.854133      3.990489      8.609376
  C      -7.110634      5.468326      8.587780
  O      -6.919955      6.169929      9.570457
  C      -7.566264      6.065093      7.251199
  C      -6.671548      5.578651      6.137551
  C      -7.195634      4.970242      4.982301
  C      -6.329558      4.329340      4.101300
  N      -5.007945      4.306368      4.298732
  C      -4.478620      4.931042      5.404224
  C      -5.292441      5.608559      6.329913
  C      -7.745283      3.106554      7.981988
  C      -2.704766     -4.928189      7.562285
  C      -2.899305     -4.359653      6.172668
  O      -3.561530     -3.344246      5.963525
  N      -2.254171     -5.057178      5.176614
  C      -2.165700     -4.736359      3.806021
  C      -1.045639     -5.205346      3.098723
  C      -0.908429     -4.949400      1.739436
  C      -1.885968     -4.203647      1.091858
  F      -1.737443     -3.997604     -0.244796
  C      -3.018674     -3.724544      1.758107
  C      -4.142043     -2.983700      1.083304
  O      -5.298105     -3.214431      1.406024
  C      -3.811581     -1.870266      0.087957
  C      -3.804288     -0.576068      0.871635
  C      -4.924267      0.275876      0.842141
  C      -4.945660      1.396854      1.664907
  N      -3.942391      1.663371      2.504419
  C      -2.854795      0.829801      2.570392
  C      -2.733889     -0.278426      1.714078
  C      -3.151321     -4.013263      3.126369
  C      -5.843634     -6.215077     13.247687
  C      -5.750757     -6.581114     11.780589
  O      -5.361861     -7.685481     11.404490
  N      -6.151827     -5.580006     10.920367
  C      -6.221027     -5.595514      9.517281
  C      -5.964729     -6.741420      8.740117
  C      -6.060094     -6.664374      7.353448
  C      -6.392011     -5.463938      6.738532
  F      -6.485330     -5.463147      5.385018
  C      -6.650049     -4.300128      7.478366
  C      -6.977418     -2.950208      6.912063
  O      -7.441597     -2.088888      7.660326
  C      -6.690791     -2.680196      5.450420
  C      -6.563951     -1.222892      5.107208
  C      -7.539993     -0.561694      4.353520
  C      -7.320279      0.785568      4.064640
  N      -6.244768      1.473949      4.437945
  C      -5.272917      0.846784      5.159297
  C      -5.435753     -0.519422      5.521210
  C      -6.566186     -4.403372      8.874306
  H     -10.598198     -0.152480      5.331984
  H      -9.741535     -1.162426      6.537968
  H     -11.262221     -0.321222      6.967915
  H      -8.057705     -0.183708      7.438289
  H      -6.151343      0.156003      8.587998
  H      -4.530981      1.725136      9.670270
  H      -7.536746      7.157935      7.366306
  H      -8.610210      5.775400      7.052810
  H      -8.270629      4.937144      4.808143
  H      -6.701991      3.799286      3.226559
  H      -4.851614      6.039552      7.230185
  H      -8.636354      3.481417      7.486290
  H      -1.873069     -4.397512      8.050621
  H      -3.612204     -4.746312      8.149105
  H      -2.478874     -6.002684      7.561985
  H      -1.674704     -5.835473      5.478400
  H      -0.275189     -5.776814      3.620913
  H      -0.055331     -5.324285      1.173958
  H      -2.841199     -2.038336     -0.392124
  H      -4.602414     -1.851223     -0.672680
  H      -5.772168      0.058585      0.194154
  H      -5.785613      2.091290      1.668182
  H      -1.856830     -0.924170      1.771168
  H      -4.035096     -3.655399      3.647030
  H      -6.703526     -6.742337     13.686606
  H      -4.940351     -6.573122     13.756426
  H      -5.964597     -5.138876     13.427731
  H      -6.429822     -4.703271     11.352655
  H      -5.697041     -7.673614      9.230048
  H      -5.880272     -7.543441      6.733860
  H      -7.494594     -3.159137      4.864504
  H      -5.767511     -3.213267      5.186046
  H      -8.433469     -1.076415      3.998911
  H      -8.068507      1.347868      3.491494
  H      -4.658794     -1.051411      6.068718
  H      -6.773266     -3.498601      9.450507
  N      -2.222323      3.886405      2.863103
  N      -1.516334      4.221760      1.897291
  H      -1.522815      5.248221      1.746802
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111938188437
  N      -3.172318      4.637218      5.427936
  Mo     -3.174218      2.991821      4.105155
  N      -4.166278      1.586634      5.468727
  C      -3.207000      0.949441      6.352148
  C      -2.225359      2.003260      6.812416
  N      -1.536731      2.671345      5.653669
  C      -1.018799      4.006290      6.092590
  C      -2.198800      4.913697      6.441385
  C      -0.412234      1.791317      5.149605
  C      -0.675761      1.309768      3.718378
  N      -2.104303      1.244872      3.605174
  H      -1.859457      5.966161      6.421857
  H      -2.575227      4.725454      7.465829
  H      -0.468899      4.424931      5.239705
  H      -0.324458      3.883647      6.941320
  H      -0.185656      0.332011      3.557432
  H      -0.251108      2.025004      2.989902
  H      -0.341548      0.929757      5.826414
  H       0.531729      2.348428      5.215082
  H      -3.694342      0.536040      7.255166
  H      -2.675578      0.107841      5.862821
  H      -2.787489      2.770038      7.356745
  H      -1.458494      1.588982      7.487977
  C     -10.326654     -0.254840      6.405645
  C      -9.602014      1.003677      6.836815
  O     -10.102740      2.120277      6.676981
  N      -8.384857      0.782285      7.431600
  C      -7.511412      1.719914      7.996472
  C      -6.344171      1.226846      8.607172
  C      -5.440590      2.094508      9.210062
  C      -5.707590      3.457548      9.219785
  F      -4.781713      4.284550      9.775149
  C      -6.848985      3.987905      8.609197
  C      -7.105984      5.465696      8.588867
  O      -6.915711      6.165670      9.572743
  C      -7.563065      6.064779      7.253554
  C      -6.670185      5.578338      6.138385
  C      -7.195756      4.970205      4.983837
  C      -6.330574      4.329503      4.101615
  N      -5.008899      4.306001      4.297399
  C      -4.478205      4.931105      5.402098
  C      -5.290624      5.608404      6.328860
  C      -7.740385      3.103266      7.983778
  C      -2.706302     -4.914764      7.568425
  C      -2.896231     -4.349605      6.176888
  O      -3.557072     -3.333578      5.965600
  N      -2.248646     -5.047366      5.182810
  C      -2.161508     -4.729254      3.811607
  C      -1.039934     -5.196035      3.104871
  C      -0.903773     -4.940986      1.745342
  C      -1.882882     -4.198584      1.096673
  F      -1.732871     -3.991723     -0.239677
  C      -3.017862     -3.722763      1.761605
  C      -4.142872     -2.985188      1.087469
  O      -5.298413     -3.216462      1.412323
  C      -3.816200     -1.873382      0.089017
  C      -3.807981     -0.577539      0.870303
  C      -4.927639      0.274744      0.841510
  C      -4.947220      1.397135      1.662612
  N      -3.942335      1.664835      2.499584
  C      -2.855211      0.830739      2.565353
  C      -2.736105     -0.278825      1.710636
  C      -3.149280     -4.010764      3.130285
  C      -5.869059     -6.225224     13.246759
  C      -5.771266     -6.589135     11.779501
  O      -5.386266     -7.695169     11.403986
  N      -6.164792     -5.585701     10.918973
  C      -6.226900     -5.599368      9.515474
  C      -5.966377     -6.743978      8.737905
  C      -6.055770     -6.664752      7.350974
  C      -6.385956     -5.463729      6.736305
  F      -6.472213     -5.460891      5.382249
  C      -6.647927     -4.301218      7.476397
  C      -6.973275     -2.949218      6.912212
  O      -7.432831     -2.087813      7.662733
  C      -6.690816     -2.679255      5.449812
  C      -6.564325     -1.221550      5.106894
  C      -7.542141     -0.559970      4.355755
  C      -7.321815      0.786843      4.065146
  N      -6.244463      1.474461      4.434861
  C      -5.272035      0.847078      5.155088
  C      -5.434748     -0.519020      5.517934
  C      -6.569731     -4.406495      8.872530
  H     -10.599153     -0.159977      5.346522
  H      -9.739218     -1.169438      6.550266
  H     -11.259045     -0.328394      6.983796
  H      -8.051840     -0.187706      7.443364
  H      -6.144343      0.153918      8.589986
  H      -4.522568      1.725531      9.668535
  H      -7.531499      7.157289      7.371176
  H      -8.607733      5.777090      7.056076
  H      -8.270964      4.937219      4.811042
  H      -6.704126      3.798825      3.227687
  H      -4.848932      6.039986      7.228401
  H      -8.632605      3.477928      7.489879
  H      -1.897950     -4.360790      8.069663
  H      -3.627010     -4.756545      8.141407
  H      -2.452387     -5.982796      7.573225
  H      -1.667550     -5.823768      5.486179
  H      -0.268055     -5.764741      3.627929
  H      -0.049203     -5.313999      1.180826
  H      -2.846169     -2.040226     -0.392409
  H      -4.608422     -1.857287     -0.670137
  H      -5.776615      0.056860      0.195129
  H      -5.787215      2.091484      1.666611
  H      -1.859114     -0.924721      1.767043
  H      -4.034009     -3.655300      3.650804
  H      -6.697838     -6.792119     13.694981
  H      -4.944329     -6.539450     13.746884
  H      -6.036153     -5.155344     13.427343
  H      -6.442924     -4.708935     11.351037
  H      -5.700640     -7.676685      9.228013
  H      -5.872202     -7.542651      6.730834
  H      -7.494928     -3.159482      4.865624
  H      -5.767392     -3.211645      5.184092
  H      -8.436690     -1.074479      4.003587
  H      -8.070243      1.349156      3.492285
  H      -4.655983     -1.050861      6.062828
  H      -6.780091     -3.502807      9.449227
  N      -2.222374      3.888806      2.856850
  N      -1.516198      4.224139      1.891349
  H      -1.524732      5.250255      1.738611
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111967284628
  N      -3.173264      4.643967      5.421082
  Mo     -3.174975      2.995643      4.100028
  N      -4.164955      1.590678      5.465754
  C      -3.203944      0.954439      6.348117
  C      -2.223409      2.009854      6.806845
  N      -1.536317      2.677962      5.647024
  C      -1.019366      4.013660      6.085204
  C      -2.199762      4.919975      6.434909
  C      -0.410882      1.799014      5.143032
  C      -0.676019      1.311974      3.713688
  N      -2.104398      1.249565      3.600691
  H      -1.860641      5.972542      6.416017
  H      -2.576407      4.731182      7.459126
  H      -0.471056      4.432729      5.231494
  H      -0.323610      3.891981      6.932919
  H      -0.187766      0.332639      3.556632
  H      -0.249627      2.023252      2.982219
  H      -0.335942      0.939996      5.822485
  H       0.531654      2.358968      5.204628
  H      -3.689893      0.541173      7.251983
  H      -2.672344      0.112767      5.859003
  H      -2.787104      2.776273      7.350101
  H      -1.455284      1.598233      7.482547
  C     -10.316334     -0.260778      6.414526
  C      -9.592817      0.999620      6.842024
  O     -10.097011      2.114785      6.682793
  N      -8.373796      0.781547      7.433887
  C      -7.502247      1.721411      7.998043
  C      -6.334018      1.230923      8.608836
  C      -5.432070      2.100553      9.211316
  C      -5.701932      3.463016      9.220621
  F      -4.778024      4.292081      9.776149
  C      -6.844256      3.990876      8.609542
  C      -7.104007      5.468394      8.589257
  O      -6.914635      6.167937      9.573541
  C      -7.562027      6.068077      7.254307
  C      -6.670979      5.581788      6.137728
  C      -7.198086      4.972586      4.984620
  C      -6.333896      4.331543      4.101515
  N      -5.012166      4.308249      4.295349
  C      -4.479907      4.935395      5.398218
  C      -5.290882      5.613241      6.325602
  C      -7.733830      3.104433      7.984240
  C      -2.693322     -4.908932      7.575589
  C      -2.884392     -4.346691      6.183224
  O      -3.544526     -3.329556      5.973172
  N      -2.240018     -5.045683      5.188040
  C      -2.157633     -4.729134      3.816238
  C      -1.038213     -5.196810      3.106080
  C      -0.907214     -4.943214      1.745878
  C      -1.888293     -4.201188      1.099766
  F      -1.742461     -3.995232     -0.237228
  C      -3.021216     -3.725025      1.767720
  C      -4.148108     -2.987545      1.097958
  O      -5.302575     -3.217298      1.427680
  C      -3.824923     -1.877531      0.096048
  C      -3.814247     -0.579639      0.874232
  C      -4.933392      0.273381      0.845472
  C      -4.950485      1.398333      1.663379
  N      -3.943557      1.667601      2.497304
  C      -2.857065      0.832765      2.563438
  C      -2.740231     -0.279132      1.711378
  C      -3.147459     -4.011948      3.137221
  C      -5.898770     -6.246110     13.244600
  C      -5.798882     -6.605943     11.776478
  O      -5.414032     -7.711868     11.400115
  N      -6.183953     -5.598797     10.916915
  C      -6.238350     -5.608663      9.513009
  C      -5.975198     -6.751751      8.733798
  C      -6.056156     -6.668310      7.346714
  C      -6.380561     -5.464916      6.733535
  F      -6.456857     -5.457689      5.378860
  C      -6.645126     -4.304022      7.475117
  C      -6.964441     -2.949425      6.913147
  O      -7.419996     -2.087465      7.665340
  C      -6.682717     -2.679046      5.450793
  C      -6.559432     -1.220795      5.108065
  C      -7.538249     -0.561781      4.356010
  C      -7.320107      0.784952      4.064015
  N      -6.243559      1.474750      4.432732
  C      -5.270399      0.849668      5.153618
  C      -5.431097     -0.516210      5.518510
  C      -6.575209     -4.413429      8.871511
  H     -10.594855     -0.165442      5.356986
  H      -9.726791     -1.174611      6.555076
  H     -11.246070     -0.336457      6.996742
  H      -8.037781     -0.187496      7.444317
  H      -6.131941      0.158409      8.591086
  H      -4.513174      1.734025      9.670102
  H      -7.529489      7.160464      7.372927
  H      -8.607199      5.781275      7.058279
  H      -8.273565      4.938837      4.813658
  H      -6.708787      3.798999      3.229251
  H      -4.848216      6.046081      7.224059
  H      -8.626448      3.477826      7.490071
  H      -1.928212     -4.312596      8.095368
  H      -3.633216     -4.800657      8.129057
  H      -2.384341     -5.962215      7.585699
  H      -1.656758     -5.820789      5.490516
  H      -0.264541     -5.764953      3.627061
  H      -0.054447     -5.316861      1.179026
  H      -2.856383     -2.044660     -0.388302
  H      -4.619873     -1.863342     -0.660290
  H      -5.783809      0.054347      0.201373
  H      -5.790021      2.093238      1.667135
  H      -1.863404     -0.925298      1.767516
  H      -4.030138     -3.655683      3.660536
  H      -6.709990     -6.834774     13.696274
  H      -4.963942     -6.539527     13.739227
  H      -6.089092     -5.180985     13.429485
  H      -6.461270     -4.722270     11.349829
  H      -5.713572     -7.686112      9.222983
  H      -5.870292     -7.544638      6.725048
  H      -7.485125     -3.161770      4.866524
  H      -5.757633     -3.208890      5.185608
  H      -8.432225     -1.078310      4.005211
  H      -8.068965      1.345345      3.489884
  H      -4.650698     -1.046253      6.062762
  H      -6.787711     -3.511155      9.449591
  N      -2.225203      3.891922      2.848537
  N      -1.520043      4.224479      1.881533
  H      -1.528052      5.250147      1.725848
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111999136197
  N      -3.172706      4.651383      5.412189
  Mo     -3.175553      2.999142      4.093724
  N      -4.164444      1.595104      5.461454
  C      -3.202235      0.959032      6.342672
  C      -2.222139      2.015208      6.800081
  N      -1.536036      2.683283      5.639540
  C      -1.019803      4.019293      6.077864
  C      -2.200505      4.924642      6.428336
  C      -0.409784      1.805424      5.135374
  C      -0.677576      1.310315      3.708895
  N      -2.105838      1.253035      3.595465
  H      -1.861295      5.977218      6.412744
  H      -2.579022      4.733425      7.451400
  H      -0.472815      4.439218      5.223712
  H      -0.323019      3.897818      6.924769
  H      -0.193550      0.327953      3.557760
  H      -0.247585      2.015016      2.973055
  H      -0.328482      0.950455      5.819169
  H       0.530501      2.369814      5.190158
  H      -3.687520      0.546198      7.247147
  H      -2.670477      0.117154      5.854176
  H      -2.786920      2.781578      7.342285
  H      -1.453182      1.605598      7.476009
  C     -10.307796     -0.262383      6.422400
  C      -9.582382      0.999088      6.844047
  O     -10.086474      2.113803      6.681363
  N      -8.362879      0.782238      7.434893
  C      -7.491809      1.723270      7.998073
  C      -6.322495      1.234199      8.607731
  C      -5.421033      2.104695      9.209610
  C      -5.692699      3.466804      9.219637
  F      -4.769553      4.296962      9.774679
  C      -6.836191      3.993315      8.609572
  C      -7.098491      5.470583      8.589544
  O      -6.910454      6.169917      9.574181
  C      -7.559157      6.069844      7.255331
  C      -6.670306      5.584717      6.136781
  C      -7.199268      4.975085      4.984927
  C      -6.336376      4.334375      4.100170
  N      -5.014454      4.311320      4.291589
  C      -4.480341      4.939772      5.392868
  C      -5.289671      5.617425      6.321609
  C      -7.725147      3.106050      7.984299
  C      -2.674075     -4.884084      7.594014
  C      -2.871032     -4.332054      6.198739
  O      -3.540304     -3.320800      5.987159
  N      -2.226374     -5.031671      5.204242
  C      -2.151338     -4.721505      3.830518
  C      -1.034440     -5.191358      3.117105
  C      -0.910433     -4.943757      1.755297
  C      -1.895395     -4.205538      1.110362
  F      -1.756347     -4.005543     -0.228298
  C      -3.025431     -3.727534      1.781338
  C      -4.155558     -2.992545      1.114960
  O      -5.308340     -3.221634      1.450673
  C      -3.837473     -1.886114      0.107086
  C      -3.822953     -0.584958      0.879855
  C      -4.940872      0.269672      0.849557
  C      -4.955037      1.397991      1.663167
  N      -3.946263      1.668908      2.494413
  C      -2.860627      0.832939      2.561419
  C      -2.746663     -0.282342      1.713318
  C      -3.144549     -4.008649      3.152846
  C      -5.918163     -6.276515     13.234335
  C      -5.824223     -6.631706     11.764650
  O      -5.456505     -7.742620     11.385506
  N      -6.195433     -5.617137     10.908134
  C      -6.249297     -5.622163      9.504155
  C      -5.992594     -6.764587      8.721315
  C      -6.071195     -6.675765      7.334560
  C      -6.386823     -5.468020      6.725176
  F      -6.461149     -5.455881      5.370491
  C      -6.644807     -4.307774      7.470352
  C      -6.954741     -2.949453      6.912451
  O      -7.400491     -2.085565      7.668467
  C      -6.676609     -2.677681      5.449691
  C      -6.555926     -1.218948      5.107381
  C      -7.535988     -0.561703      4.355315
  C      -7.320493      0.785233      4.063436
  N      -6.244408      1.476733      4.431103
  C      -5.269663      0.853009      5.150469
  C      -5.428399     -0.512754      5.516845
  C      -6.577389     -4.422609      8.866608
  H     -10.596624     -0.165827      5.367741
  H      -9.716297     -1.175917      6.556455
  H     -11.232537     -0.339784      7.012378
  H      -8.025350     -0.186327      7.444434
  H      -6.118951      0.162001      8.588447
  H      -4.501216      1.739528      9.667625
  H      -7.527032      7.162234      7.374142
  H      -8.604613      5.782291      7.061877
  H      -8.275065      4.940487      4.816086
  H      -6.713047      3.800713      3.229330
  H      -4.845810      6.050419      7.219407
  H      -8.617946      3.479175      7.490311
  H      -2.002134     -4.209030      8.144575
  H      -3.641686     -4.879419      8.110175
  H      -2.255701     -5.898537      7.618038
  H      -1.634555     -5.799485      5.508372
  H      -0.257453     -5.756158      3.636784
  H      -0.059798     -5.318925      1.186224
  H      -2.871807     -2.054912     -0.382395
  H      -4.637088     -1.874665     -0.644410
  H      -5.792882      0.049312      0.208024
  H      -5.793525      2.094101      1.665271
  H      -1.870431     -0.929262      1.770252
  H      -4.024372     -3.649655      3.679048
  H      -6.706813     -6.889192     13.693451
  H      -4.970422     -6.546545     13.718255
  H      -6.133521     -5.217395     13.425412
  H      -6.463385     -4.738985     11.343553
  H      -5.737137     -7.702099      9.207716
  H      -5.890526     -7.551051      6.709911
  H      -7.479782     -3.160961      4.867011
  H      -5.751738     -3.206283      5.182018
  H      -8.430056     -1.079760      4.006922
  H      -8.070509      1.344583      3.489873
  H      -4.646468     -1.041649      6.060193
  H      -6.784867     -3.521093      9.447649
  N      -2.226934      3.893041      2.838605
  N      -1.521926      4.221292      1.870248
  H      -1.529155      5.246302      1.710212
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112016871330
  N      -3.172970      4.652344      5.411812
  Mo     -3.175696      2.998612      4.094721
  N      -4.166215      1.595512      5.462264
  C      -3.204671      0.958957      6.343831
  C      -2.224294      2.014687      6.801705
  N      -1.537316      2.683101      5.641788
  C      -1.021456      4.019058      6.080860
  C      -2.202389      4.924644      6.429800
  C      -0.410295      1.805692      5.138449
  C      -0.678492      1.306174      3.713337
  N      -2.106797      1.251898      3.598208
  H      -1.863179      5.977205      6.415994
  H      -2.582777      4.732454      7.452008
  H      -0.473504      4.439084      5.227374
  H      -0.325794      3.897292      6.928634
  H      -0.197042      0.322059      3.565491
  H      -0.245884      2.007373      2.975689
  H      -0.325991      0.953511      5.825265
  H       0.528567      2.372737      5.189626
  H      -3.690695      0.546377      7.247997
  H      -2.672843      0.116621      5.855814
  H      -2.789046      2.781071      7.343837
  H      -1.455934      1.604544      7.478001
  C     -10.301204     -0.260603      6.417329
  C      -9.575042      1.001755      6.835582
  O     -10.077806      2.116378      6.668464
  N      -8.357951      0.785276      7.431469
  C      -7.488765      1.727034      7.996398
  C      -6.320004      1.239120      8.608027
  C      -5.420817      2.110316      9.212213
  C      -5.693967      3.472180      9.222088
  F      -4.772939      4.303430      9.778988
  C      -6.836820      3.997602      8.610147
  C      -7.101298      5.474507      8.588814
  O      -6.914793      6.175304      9.572719
  C      -7.560211      6.071382      7.253113
  C      -6.670903      5.585076      6.135528
  C      -7.199586      4.974838      4.983822
  C      -6.336643      4.333579      4.099557
  N      -5.014679      4.310974      4.291180
  C      -4.480741      4.939803      5.392304
  C      -5.290348      5.617815      6.320657
  C      -7.723955      3.109454      7.983060
  C      -2.666573     -4.882680      7.597716
  C      -2.866569     -4.330534      6.202902
  O      -3.545583     -3.325720      5.991334
  N      -2.219377     -5.027482      5.208048
  C      -2.148663     -4.719831      3.833588
  C      -1.034013     -5.191503      3.117825
  C      -0.913693     -4.946838      1.755200
  C      -1.900579     -4.209623      1.111689
  F      -1.766500     -4.013256     -0.228017
  C      -3.027707     -3.729127      1.785445
  C      -4.158588     -2.993461      1.120696
  O      -5.310765     -3.220247      1.459577
  C      -3.840227     -1.888617      0.111235
  C      -3.824527     -0.587014      0.883126
  C      -4.941689      0.268567      0.851763
  C      -4.955268      1.397315      1.664701
  N      -3.946717      1.667824      2.496520
  C      -2.861552      0.831039      2.564311
  C      -2.748162     -0.284883      1.716757
  C      -3.143337     -4.007404      3.157745
  C      -5.901499     -6.278619     13.228696
  C      -5.821971     -6.635433     11.758591
  O      -5.455163     -7.745955     11.377437
  N      -6.197823     -5.620844     10.904077
  C      -6.254765     -5.624481      9.500177
  C      -6.004635     -6.767695      8.716259
  C      -6.085799     -6.677969      7.329685
  C      -6.397763     -5.468510      6.721649
  F      -6.475360     -5.455665      5.367209
  C      -6.649516     -4.307534      7.468094
  C      -6.955926     -2.948723      6.910753
  O      -7.398739     -2.083490      7.667341
  C      -6.678497     -2.676790      5.447952
  C      -6.557492     -1.218389      5.105296
  C      -7.536263     -0.560958      4.351607
  C      -7.320841      0.786154      4.061051
  N      -6.245519      1.477715      4.430909
  C      -5.271435      0.853694      5.150768
  C      -5.430593     -0.512135      5.516545
  C      -6.579367     -4.423348      8.864139
  H     -10.601058     -0.161498      5.366084
  H      -9.705638     -1.172677      6.543163
  H     -11.219594     -0.342744      7.016648
  H      -8.020245     -0.183237      7.442860
  H      -6.115232      0.167135      8.588877
  H      -4.501601      1.745805      9.671966
  H      -7.528826      7.164077      7.369481
  H      -8.605492      5.783048      7.059779
  H      -8.275337      4.940064      4.814675
  H      -6.713274      3.799824      3.228787
  H      -4.846638      6.051009      7.218450
  H      -8.615917      3.481669      7.486966
  H      -2.015116     -4.194193      8.155629
  H      -3.638042     -4.904216      8.106934
  H      -2.224867     -5.887250      7.620344
  H      -1.621090     -5.790064      5.512659
  H      -0.255536     -5.755588      3.636085
  H      -0.065016     -5.323478      1.184184
  H      -2.875288     -2.059239     -0.378978
  H      -4.640511     -1.876972     -0.639628
  H      -5.793783      0.048518      0.210236
  H      -5.793200      2.094128      1.665800
  H      -1.872585     -0.932611      1.774586
  H      -4.021155     -3.645999      3.685766
  H      -6.660092     -6.917224     13.702642
  H      -4.936856     -6.514769     13.697062
  H      -6.149475     -5.226978     13.421539
  H      -6.463500     -4.742686     11.340911
  H      -5.751983     -7.706569      9.201465
  H      -5.910478     -7.553685      6.704107
  H      -7.482993     -3.158926      4.866007
  H      -5.754572     -3.206226      5.178759
  H      -8.429809     -1.078972      4.001952
  H      -8.070362      1.345878      3.487246
  H      -4.650010     -1.041474      6.061386
  H      -6.781500     -3.521154      9.446017
  N      -2.224864      3.890429      2.839960
  N      -1.516489      4.216466      1.873312
  H      -1.523659      5.241066      1.710640
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112035361103
  N      -3.173551      4.655427      5.409954
  Mo     -3.176426      3.000675      4.094879
  N      -4.165356      1.598194      5.464323
  C      -3.202717      0.962817      6.345421
  C      -2.222230      2.019117      6.801834
  N      -1.536659      2.687281      5.641051
  C      -1.021383      4.023832      6.078707
  C      -2.202785      4.928999      6.427397
  C      -0.409424      1.810289      5.137096
  C      -0.679332      1.308075      3.713215
  N      -2.107942      1.253260      3.599287
  H      -1.864880      5.981920      6.413556
  H      -2.582566      4.736377      7.449802
  H      -0.474228      4.443624      5.224595
  H      -0.325416      3.903168      6.926372
  H      -0.198299      0.323650      3.566146
  H      -0.247559      2.008044      2.973973
  H      -0.322671      0.960041      5.825922
  H       0.528400      2.379321      5.184674
  H      -3.687898      0.550316      7.250065
  H      -2.670250      0.120692      5.857496
  H      -2.786323      2.785607      7.344480
  H      -1.453299      1.609014      7.477525
  C     -10.298755     -0.257398      6.412839
  C      -9.571632      1.004707      6.830865
  O     -10.070379      2.120076      6.657188
  N      -8.357549      0.786854      7.432531
  C      -7.487730      1.728407      7.996984
  C      -6.318074      1.240578      8.606971
  C      -5.418947      2.111620      9.211387
  C      -5.692689      3.473427      9.222633
  F      -4.771547      4.305005      9.778899
  C      -6.836191      3.998777      8.612307
  C      -7.102193      5.475390      8.590566
  O      -6.916356      6.177560      9.573634
  C      -7.561601      6.069421      7.254055
  C      -6.672200      5.583127      6.136552
  C      -7.200974      4.972252      4.985112
  C      -6.338089      4.331942      4.100211
  N      -5.015754      4.311730      4.290613
  C      -4.481795      4.940628      5.391505
  C      -5.291689      5.617351      6.320736
  C      -7.723941      3.110544      7.985659
  C      -2.646452     -4.883001      7.597120
  C      -2.855396     -4.332213      6.202989
  O      -3.542364     -3.332480      5.993757
  N      -2.209519     -5.027466      5.205793
  C      -2.143959     -4.720679      3.830849
  C      -1.033691     -5.196036      3.110994
  C      -0.918366     -4.954178      1.747446
  C      -1.906824     -4.216041      1.107060
  F      -1.779813     -4.024298     -0.233975
  C      -3.028906     -3.730714      1.785564
  C      -4.160507     -2.992422      1.123852
  O      -5.311992     -3.216436      1.466441
  C      -3.841442     -1.888528      0.113574
  C      -3.826065     -0.586932      0.885141
  C      -4.943728      0.267959      0.854032
  C      -4.957499      1.396745      1.666731
  N      -3.948946      1.667806      2.498542
  C      -2.863183      0.831572      2.565924
  C      -2.749496     -0.284274      1.718237
  C      -3.139748     -4.006101      3.158768
  C      -5.910960     -6.282716     13.229838
  C      -5.831693     -6.639792     11.759875
  O      -5.465538     -7.750435     11.378595
  N      -6.207182     -5.624862     10.905435
  C      -6.262315     -5.627154      9.501445
  C      -6.015616     -6.770870      8.717126
  C      -6.095171     -6.680253      7.330432
  C      -6.402745     -5.469371      6.722808
  F      -6.479366     -5.455744      5.368419
  C      -6.651356     -4.307956      7.469904
  C      -6.954606     -2.949431      6.911958
  O      -7.398757     -2.083464      7.667388
  C      -6.672598     -2.677066      5.450225
  C      -6.553269     -1.218986      5.106988
  C      -7.533080     -0.562038      4.354102
  C      -7.319859      0.785649      4.064983
  N      -6.245482      1.478298      4.435354
  C      -5.269759      0.854965      5.153514
  C      -5.426986     -0.511380      5.518143
  C      -6.582145     -4.424603      8.865876
  H     -10.601611     -0.157348      5.362598
  H      -9.701873     -1.168891      6.536542
  H     -11.215066     -0.340921      7.015158
  H      -8.021021     -0.181996      7.445424
  H      -6.112787      0.168677      8.587204
  H      -4.499275      1.746817      9.669899
  H      -7.532507      7.162510      7.367355
  H      -8.606477      5.778718      7.061894
  H      -8.276783      4.935939      4.816635
  H      -6.714837      3.798554      3.229334
  H      -4.847632      6.050790      7.218248
  H      -8.616566      3.482285      7.490534
  H      -2.046867     -4.160989      8.170161
  H      -3.623159     -4.966436      8.090602
  H      -2.146586     -5.859871      7.620238
  H      -1.603671     -5.784333      5.509568
  H      -0.254173     -5.761454      3.626280
  H      -0.073515     -5.333970      1.172889
  H      -2.876782     -2.060574     -0.376480
  H      -4.641489     -1.876657     -0.637639
  H      -5.796129      0.047434      0.213090
  H      -5.795687      2.093265      1.667590
  H      -1.873660     -0.931640      1.775980
  H      -4.014331     -3.641054      3.689681
  H      -6.671804     -6.920372     13.701872
  H      -4.947953     -6.520248     13.700486
  H      -6.159485     -5.231070     13.422335
  H      -6.472251     -4.746581     11.342476
  H      -5.766541     -7.710985      9.201719
  H      -5.922253     -7.556102      6.704397
  H      -7.475188     -3.159872      4.866009
  H      -5.747488     -3.205720      5.183282
  H      -8.425839     -1.081141      4.004102
  H      -8.070744      1.345302      3.492913
  H      -4.646519     -1.040693      6.063292
  H      -6.781402     -3.521858      9.447897
  N      -2.225944      3.889509      2.838462
  N      -1.517429      4.212198      1.870642
  H      -1.523347      5.236435      1.705783
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112046062794
  N      -3.171098      4.654192      5.408924
  Mo     -3.176129      2.999642      4.094225
  N      -4.165263      1.596755      5.463326
  C      -3.202418      0.960119      6.343124
  C      -2.220558      2.014969      6.799812
  N      -1.535586      2.684450      5.639567
  C      -1.019975      4.020275      6.078874
  C      -2.201235      4.925389      6.427867
  C      -0.408289      1.808278      5.133867
  C      -0.681116      1.302592      3.711546
  N      -2.109927      1.251263      3.597979
  H      -1.863246      5.978277      6.416782
  H      -2.582001      4.730536      7.449519
  H      -0.472248      4.440813      5.225503
  H      -0.324765      3.898440      6.926979
  H      -0.203446      0.316258      3.566436
  H      -0.247833      1.999403      2.970302
  H      -0.317237      0.960454      5.825142
  H       0.528109      2.379963      5.176105
  H      -3.687135      0.546885      7.247645
  H      -2.670831      0.118214      5.853781
  H      -2.782932      2.781122      7.344745
  H      -1.451530      1.602481      7.473969
  C     -10.298457     -0.254257      6.409542
  C      -9.568257      1.007347      6.823980
  O     -10.063476      2.123676      6.646767
  N      -8.357768      0.787303      7.432451
  C      -7.487096      1.727793      7.997295
  C      -6.317336      1.238864      8.606273
  C      -5.418041      2.108801      9.211894
  C      -5.691245      3.470793      9.224754
  F      -4.769821      4.301699      9.781720
  C      -6.834476      3.997250      8.615321
  C      -7.100398      5.473792      8.593608
  O      -6.915229      6.176745      9.576270
  C      -7.559151      6.066072      7.256317
  C      -6.669783      5.579111      6.138997
  C      -7.198983      4.969795      4.986806
  C      -6.336640      4.330634      4.100693
  N      -5.013954      4.311162      4.290195
  C      -4.479607      4.938017      5.391843
  C      -5.289365      5.612653      6.322906
  C      -7.723101      3.109858      7.988335
  C      -2.621380     -4.863791      7.601725
  C      -2.838795     -4.318777      6.206572
  O      -3.544578     -3.332593      5.996542
  N      -2.186296     -5.007867      5.209370
  C      -2.131758     -4.708082      3.832467
  C      -1.026808     -5.187310      3.107399
  C      -0.920679     -4.953453      1.741699
  C      -1.914137     -4.219320      1.104258
  F      -1.797788     -4.036192     -0.238877
  C      -3.030555     -3.729268      1.788590
  C      -4.165246     -2.992156      1.129719
  O      -5.315184     -3.214266      1.478382
  C      -3.848525     -1.890967      0.115918
  C      -3.831612     -0.588530      0.885824
  C      -4.948751      0.266943      0.855371
  C      -4.960847      1.395982      1.667560
  N      -3.951553      1.666852      2.498577
  C      -2.866185      0.829738      2.565375
  C      -2.753957     -0.286258      1.717628
  C      -3.132516     -3.996468      3.163971
  C      -5.916918     -6.281966     13.228618
  C      -5.842524     -6.641227     11.759052
  O      -5.479312     -7.752898     11.378133
  N      -6.218331     -5.626570     10.904252
  C      -6.272451     -5.628581      9.500233
  C      -6.028649     -6.773025      8.716220
  C      -6.107265     -6.682491      7.329294
  C      -6.411665     -5.470884      6.721351
  F      -6.488279     -5.457593      5.367110
  C      -6.657316     -4.308688      7.468481
  C      -6.958575     -2.950521      6.909793
  O      -7.403642     -2.083888      7.664281
  C      -6.673300     -2.677843      5.448832
  C      -6.553879     -1.220138      5.105398
  C      -7.534612     -0.561749      4.354883
  C      -7.321867      0.786438      4.067758
  N      -6.247025      1.478308      4.437775
  C      -5.269931      0.853836      5.153115
  C      -5.426694     -0.513082      5.515615
  C      -6.588658     -4.425260      8.864354
  H     -10.614313     -0.151142      5.363599
  H      -9.697725     -1.164470      6.523615
  H     -11.206492     -0.342370      7.023818
  H      -8.023324     -0.182221      7.447310
  H      -6.112324      0.166937      8.585912
  H      -4.498579      1.742679      9.669707
  H      -7.531103      7.159459      7.367079
  H      -8.603909      5.774472      7.064666
  H      -8.274829      4.933613      4.818503
  H      -6.713718      3.799471      3.228673
  H      -4.844631      6.044905      7.220655
  H      -8.615858      3.481839      7.493672
  H      -2.141336     -4.082023      8.207133
  H      -3.600114     -5.073789      8.053406
  H      -2.007760     -5.772998      7.636932
  H      -1.567077     -5.753268      5.514147
  H      -0.243555     -5.750161      3.619895
  H      -0.080236     -5.336586      1.162950
  H      -2.885080     -2.064797     -0.375827
  H      -4.649804     -1.880295     -0.634041
  H      -5.802087      0.046750      0.215573
  H      -5.798608      2.093047      1.668679
  H      -1.878657     -0.934356      1.774999
  H      -4.002757     -3.627115      3.699072
  H      -6.666616     -6.929229     13.705530
  H      -4.948430     -6.505841     13.694711
  H      -6.179473     -5.233725     13.420997
  H      -6.482232     -4.747825     11.341068
  H      -5.782408     -7.713878      9.200840
  H      -5.936027     -7.558735      6.703374
  H      -7.475039     -3.160372      4.863031
  H      -5.748016     -3.206945      5.183123
  H      -8.427465     -1.080292      4.004415
  H      -8.073895      1.347372      3.498436
  H      -4.646666     -1.043858      6.060051
  H      -6.785182     -3.521603      9.445910
  N      -2.223754      3.885437      2.837970
  N      -1.513279      4.203980      1.870005
  H      -1.514649      5.228124      1.704522
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112058619908
  N      -3.171621      4.652632      5.411734
  Mo     -3.175664      2.999545      4.095740
  N      -4.165591      1.595922      5.463463
  C      -3.203405      0.959467      6.344180
  C      -2.221986      2.014339      6.801707
  N      -1.536130      2.683571      5.641899
  C      -1.020291      4.019229      6.081485
  C      -2.201492      4.924572      6.430162
  C      -0.408907      1.806939      5.136912
  C      -0.680232      1.303482      3.713640
  N      -2.108909      1.251310      3.599342
  H      -1.863214      5.977387      6.417787
  H      -2.581866      4.730819      7.452155
  H      -0.471873      4.439506      5.228438
  H      -0.325528      3.897189      6.929931
  H      -0.201561      0.317774      3.567566
  H      -0.247185      2.001861      2.973762
  H      -0.320141      0.957688      5.826809
  H       0.528355      2.377013      5.181887
  H      -3.688642      0.546081      7.248355
  H      -2.671664      0.117803      5.854843
  H      -2.784722      2.780517      7.346260
  H      -1.453486      1.601773      7.476421
  C     -10.302052     -0.255613      6.410866
  C      -9.573084      1.005952      6.827061
  O     -10.068890      2.122233      6.651034
  N      -8.361455      0.786307      7.433517
  C      -7.490457      1.726746      7.997753
  C      -6.320658      1.237641      8.606597
  C      -5.420691      2.107647      9.211209
  C      -5.693433      3.469700      9.223550
  F      -4.771299      4.300399      9.779703
  C      -6.836800      3.996284      8.614283
  C      -7.101779      5.472946      8.592760
  O      -6.917061      6.175308      9.575913
  C      -7.560271      6.066267      7.255700
  C      -6.670420      5.579275      6.138756
  C      -7.198946      4.969941      4.986277
  C      -6.336007      4.330721      4.100779
  N      -5.013489      4.310781      4.291331
  C      -4.479856      4.937527      5.393424
  C      -5.290151      5.612393      6.323798
  C      -7.725687      3.108967      7.987937
  C      -2.635320     -4.875496      7.594692
  C      -2.844717     -4.324415      6.200680
  O      -3.546073     -3.335205      5.990446
  N      -2.190802     -5.012714      5.204007
  C      -2.134151     -4.711770      3.827505
  C      -1.028959     -5.191735      3.103381
  C      -0.920460     -4.956098      1.738129
  C      -1.911547     -4.219457      1.100218
  F      -1.792240     -4.033945     -0.242329
  C      -3.028690     -3.729052      1.783352
  C      -4.161329     -2.989792      1.123589
  O      -5.312235     -3.211150      1.469823
  C      -3.842021     -1.887377      0.111894
  C      -3.826956     -0.585685      0.883166
  C      -4.944316      0.269457      0.852435
  C      -4.957703      1.397527      1.665980
  N      -3.949355      1.667902      2.498159
  C      -2.863912      0.831006      2.565422
  C      -2.750485     -0.284036      1.716712
  C      -3.133093     -3.997947      3.158245
  C      -5.909684     -6.272292     13.232527
  C      -5.831775     -6.631962     11.763210
  O      -5.462019     -7.741674     11.382903
  N      -6.214657     -5.620500     10.907755
  C      -6.268842     -5.624264      9.503749
  C      -6.023336     -6.769148      8.721133
  C      -6.102373     -6.680400      7.334098
  C      -6.408731     -5.470088      6.724697
  F      -6.485429     -5.458435      5.370396
  C      -6.656340     -4.307526      7.470389
  C      -6.959761     -2.949753      6.910815
  O      -7.406088     -2.083557      7.664786
  C      -6.675014     -2.678098      5.449539
  C      -6.554933     -1.220453      5.105672
  C      -7.535664     -0.561958      4.355374
  C      -7.321877      0.785918      4.066862
  N      -6.246641      1.477442      4.436188
  C      -5.270071      0.853016      5.152516
  C      -5.427329     -0.513749      5.515325
  C      -6.587507     -4.422307      8.866366
  H     -10.616569     -0.152268      5.364539
  H      -9.701041     -1.165605      6.525215
  H     -11.210682     -0.344476      7.024159
  H      -8.027009     -0.183231      7.448293
  H      -6.115968      0.165655      8.586772
  H      -4.501076      1.741450      9.668684
  H      -7.531526      7.159514      7.367579
  H      -8.605122      5.775521      7.063261
  H      -8.274687      4.934013      4.817288
  H      -6.712380      3.799416      3.228513
  H      -4.845989      6.044781      7.221756
  H      -8.618684      3.480935      7.493603
  H      -2.129778     -4.109105      8.198993
  H      -3.617096     -5.059483      8.050865
  H      -2.047012     -5.801529      7.624710
  H      -1.575635     -5.761606      5.508648
  H      -0.247478     -5.756493      3.616477
  H      -0.079652     -5.339763      1.160258
  H      -2.876899     -2.060227     -0.376962
  H      -4.640803     -1.876150     -0.640670
  H      -5.796708      0.049735      0.211215
  H      -5.795695      2.094313      1.667215
  H      -1.875034     -0.931930      1.774213
  H      -4.003602     -3.628290      3.692656
  H      -6.656311     -6.922709     13.709845
  H      -4.940032     -6.490320     13.699014
  H      -6.177500     -5.225118     13.423435
  H      -6.482525     -4.742609     11.343839
  H      -5.775579     -7.709037      9.206884
  H      -5.929732     -7.557187      6.709307
  H      -7.476256     -3.161337      4.863746
  H      -5.749474     -3.207335      5.184787
  H      -8.428793     -1.080078      4.004911
  H      -8.073542      1.346642      3.496830
  H      -4.647152     -1.044447      6.059606
  H      -6.785714     -3.518339      9.446863
  N      -2.222095      3.886533      2.841346
  N      -1.510651      4.206112      1.874385
  H      -1.511765      5.230448      1.710104
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112066690499
  N      -3.171409      4.652085      5.412813
  Mo     -3.175165      3.000254      4.095871
  N      -4.164223      1.595723      5.463402
  C      -3.201353      0.959298      6.343568
  C      -2.220302      2.014549      6.801181
  N      -1.534987      2.684159      5.641225
  C      -1.019159      4.019909      6.080735
  C      -2.200389      4.925019      6.430067
  C      -0.407883      1.807668      5.135819
  C      -0.679183      1.305756      3.712051
  N      -2.107868      1.252241      3.598767
  H      -1.862146      5.977865      6.416094
  H      -2.579565      4.732305      7.452663
  H      -0.470906      4.440172      5.227588
  H      -0.324058      3.897992      6.928932
  H      -0.199292      0.320794      3.564899
  H      -0.247473      2.005537      2.972728
  H      -0.320017      0.957277      5.824432
  H       0.529971      2.376669      5.182373
  H      -3.685858      0.545199      7.247811
  H      -2.669646      0.118219      5.853265
  H      -2.783161      2.780373      7.346107
  H      -1.451425      1.602125      7.475560
  C     -10.305932     -0.256865      6.412267
  C      -9.577461      1.004258      6.830126
  O     -10.073654      2.120694      6.655961
  N      -8.364599      0.784519      7.434152
  C      -7.492980      1.724534      7.997929
  C      -6.323114      1.234858      8.606267
  C      -5.422253      2.104601      9.210060
  C      -5.694320      3.466736      9.222362
  F      -4.771399      4.296906      9.778098
  C      -6.837853      3.993818      8.613615
  C      -7.101499      5.470700      8.592981
  O      -6.915433      6.172065      9.576550
  C      -7.559996      6.065875      7.256587
  C      -6.670242      5.579128      6.139406
  C      -7.198667      4.969775      4.986938
  C      -6.335523      4.330752      4.101483
  N      -5.013053      4.310761      4.292089
  C      -4.479566      4.937582      5.394269
  C      -5.289959      5.612182      6.324655
  C      -7.727228      3.106975      7.987797
  C      -2.636033     -4.880038      7.590915
  C      -2.842953     -4.327193      6.197320
  O      -3.543844     -3.337472      5.987493
  N      -2.186152     -5.012567      5.200696
  C      -2.132186     -4.712767      3.823946
  C      -1.028933     -5.194678      3.098052
  C      -0.922270     -4.959429      1.732553
  C      -1.912830     -4.221163      1.096065
  F      -1.794628     -4.034880     -0.246487
  C      -3.028549     -3.729393      1.780659
  C      -4.160694     -2.988519      1.122533
  O      -5.311751     -3.208976      1.469065
  C      -3.841201     -1.885803      0.111143
  C      -3.826504     -0.584082      0.882537
  C      -4.944042      0.270842      0.852566
  C      -4.957159      1.398840      1.666314
  N      -3.948404      1.669264      2.497823
  C      -2.862945      0.832467      2.564754
  C      -2.749720     -0.282316      1.715729
  C      -3.131238     -3.997789      3.155757
  C      -5.918203     -6.268336     13.236319
  C      -5.832506     -6.627009     11.767138
  O      -5.452284     -7.733417     11.387512
  N      -6.219956     -5.618057     10.910796
  C      -6.269925     -5.622282      9.506653
  C      -6.019458     -6.766611      8.724920
  C      -6.094986     -6.678267      7.337632
  C      -6.402881     -5.468969      6.727150
  F      -6.475230     -5.457271      5.372565
  C      -6.655701     -4.307099      7.471890
  C      -6.960923     -2.949389      6.911839
  O      -7.409527     -2.084171      7.665217
  C      -6.674417     -2.678150      5.450821
  C      -6.554218     -1.220268      5.107279
  C      -7.535604     -0.561712      4.358075
  C      -7.321291      0.786004      4.068486
  N      -6.245534      1.477287      4.436541
  C      -5.268875      0.852860      5.152977
  C      -5.426093     -0.513838      5.515905
  C      -6.590205     -4.421300      8.868047
  H     -10.621062     -0.152157      5.366256
  H      -9.704650     -1.166888      6.524883
  H     -11.214117     -0.347029      7.026044
  H      -8.030096     -0.185012      7.447903
  H      -6.118774      0.162814      8.586316
  H      -4.502486      1.738028      9.666952
  H      -7.530179      7.158907      7.370197
  H      -8.605074      5.776370      7.063569
  H      -8.274408      4.933838      4.818000
  H      -6.711605      3.799028      3.229306
  H      -4.845871      6.044765      7.222546
  H      -8.620479      3.479254      7.494041
  H      -2.148740     -4.108220      8.203004
  H      -3.618717     -5.081812      8.037591
  H      -2.033770     -5.797022      7.622890
  H      -1.571539     -5.762165      5.504704
  H      -0.247732     -5.760628      3.610253
  H      -0.082836     -5.344595      1.153677
  H      -2.875332     -2.057791     -0.376688
  H      -4.639041     -1.874976     -0.642376
  H      -5.796557      0.051072      0.211527
  H      -5.795244      2.095504      1.668330
  H      -1.874061     -0.930021      1.772423
  H      -3.999977     -3.626388      3.691688
  H      -6.669192     -6.916555     13.709664
  H      -4.951374     -6.488974     13.707427
  H      -6.183831     -5.220377     13.425994
  H      -6.493348     -4.741505     11.346118
  H      -5.770461     -7.705732      9.211530
  H      -5.918130     -7.554755      6.713596
  H      -7.473784     -3.162576      4.863604
  H      -5.747801     -3.206817      5.188530
  H      -8.429257     -1.079419      4.008269
  H      -8.073045      1.346472      3.498305
  H      -4.644983     -1.044519      6.058848
  H      -6.792759     -3.517859      9.447841
  N      -2.221989      3.887826      2.841725
  N      -1.511083      4.207220      1.874239
  H      -1.510459      5.231762      1.711254
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112026131062
  N      -3.169903      4.649535      5.416149
  Mo     -3.174470      2.999495      4.097745
  N      -4.163854      1.594735      5.464954
  C      -3.200869      0.957722      6.344758
  C      -2.219357      2.012602      6.802329
  N      -1.533911      2.681869      5.642217
  C      -1.017017      4.017227      6.081788
  C      -2.197545      4.923014      6.431902
  C      -0.407651      1.804671      5.136342
  C      -0.678972      1.305490      3.711714
  N      -2.107646      1.250934      3.599811
  H      -1.858379      5.975587      6.415718
  H      -2.575407      4.732084      7.455282
  H      -0.468448      4.437042      5.228639
  H      -0.321701      3.894739      6.929742
  H      -0.197939      0.321324      3.562950
  H      -0.248615      2.007102      2.973357
  H      -0.321916      0.952357      5.822922
  H       0.531515      2.371326      5.185509
  H      -3.684955      0.543527      7.249184
  H      -2.670025      0.116769      5.853589
  H      -2.781798      2.778654      7.347414
  H      -1.450480      1.599867      7.476516
  C     -10.335906     -0.240156      6.409635
  C      -9.602029      1.017107      6.828895
  O     -10.094373      2.135878      6.658497
  N      -8.389331      0.791641      7.431196
  C      -7.513701      1.726878      7.996429
  C      -6.347415      1.230802      8.606518
  C      -5.442287      2.095831      9.210874
  C      -5.706832      3.459371      9.222572
  F      -4.779826      4.284251      9.779439
  C      -6.846886      3.992651      8.612274
  C      -7.101574      5.471068      8.592320
  O      -6.913302      6.170034      9.577142
  C      -7.557376      6.070624      7.256731
  C      -6.667861      5.582357      6.139985
  C      -7.196374      4.973406      4.987413
  C      -6.333371      4.332984      4.102789
  N      -5.011121      4.311012      4.294272
  C      -4.477544      4.937610      5.396656
  C      -5.287621      5.613264      6.326393
  C      -7.739892      3.110745      7.985334
  C      -2.586729     -4.913060      7.572468
  C      -2.796784     -4.349364      6.183863
  O      -3.505116     -3.363067      5.982548
  N      -2.138471     -5.023192      5.180750
  C      -2.098382     -4.720376      3.804364
  C      -1.001008     -5.199339      3.067490
  C      -0.906463     -4.960344      1.701762
  C      -1.902717     -4.221241      1.075764
  F      -1.795430     -4.029822     -0.267004
  C      -3.013629     -3.733128      1.770869
  C      -4.151445     -2.992051      1.123701
  O      -5.299997     -3.215876      1.476657
  C      -3.840990     -1.886514      0.112442
  C      -3.827877     -0.585299      0.884909
  C      -4.947149      0.267455      0.858280
  C      -4.960067      1.395440      1.672180
  N      -3.949673      1.667404      2.500982
  C      -2.863075      0.832087      2.565793
  C      -2.749822     -0.281971      1.715918
  C      -3.104145     -4.004994      3.146192
  C      -5.924823     -6.254797     13.247728
  C      -5.835614     -6.613519     11.778667
  O      -5.451768     -7.718841     11.399519
  N      -6.229301     -5.607467     10.921779
  C      -6.280777     -5.614155      9.517738
  C      -6.033877     -6.760317      8.737751
  C      -6.111287     -6.674272      7.350394
  C      -6.417231     -5.465505      6.738098
  F      -6.491549     -5.455919      5.383530
  C      -6.666591     -4.301884      7.480993
  C      -6.969480     -2.943133      6.920119
  O      -7.415848     -2.076984      7.673242
  C      -6.683396     -2.674350      5.458497
  C      -6.560098     -1.216681      5.114078
  C      -7.541707     -0.556594      4.366764
  C      -7.324225      0.790236      4.074581
  N      -6.246042      1.479304      4.439450
  C      -5.269914      0.853455      5.155677
  C      -5.429437     -0.512664      5.519772
  C      -6.599807     -4.413719      8.877246
  H     -10.651686     -0.132480      5.364133
  H      -9.738610     -1.153065      6.520081
  H     -11.243789     -0.327600      7.024315
  H      -8.059292     -0.179468      7.444108
  H      -6.148755      0.157718      8.586850
  H      -4.524991      1.724337      9.668820
  H      -7.523240      7.163194      7.373406
  H      -8.603314      5.785670      7.061725
  H      -8.272064      4.939219      4.817834
  H      -6.709292      3.801047      3.230630
  H      -4.843558      6.045856      7.224280
  H      -8.630579      3.487826      7.490449
  H      -2.113335     -4.141736      8.195621
  H      -3.568448     -5.134219      8.012251
  H      -1.972669     -5.822474      7.597196
  H      -1.520672     -5.773279      5.477096
  H      -0.215207     -5.766020      3.571778
  H      -0.071452     -5.343327      1.115073
  H      -2.875793     -2.053259     -0.378712
  H      -4.641160     -1.878418     -0.638569
  H      -5.800555      0.046408      0.218866
  H      -5.799231      2.090781      1.676665
  H      -1.872964     -0.928299      1.770121
  H      -3.968091     -3.635554      3.691016
  H      -6.677688     -6.900917     13.720716
  H      -4.958681     -6.476502     13.719849
  H      -6.187976     -5.205975     13.435978
  H      -6.503780     -4.730855     11.356210
  H      -5.786028     -7.699041      9.225746
  H      -5.937223     -7.552451      6.727929
  H      -7.482903     -3.158682      4.871600
  H      -5.757341     -3.204738      5.197756
  H      -8.437558     -1.072050      4.019199
  H      -8.075465      1.351392      3.504364
  H      -4.647662     -1.044335      6.060746
  H      -6.800249     -3.509004      9.455770
  N      -2.220800      3.887318      2.844253
  N      -1.509854      4.206315      1.876593
  H      -1.506265      5.231154      1.715522
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112057919017
  N      -3.171285      4.654061      5.415553
  Mo     -3.175474      3.004579      4.097487
  N      -4.159867      1.598197      5.467238
  C      -3.193651      0.963710      6.345459
  C      -2.213406      2.020877      6.800492
  N      -1.531113      2.690119      5.638523
  C      -1.015399      4.026513      6.076164
  C      -2.196809      4.930556      6.428412
  C      -0.404961      1.813776      5.130984
  C      -0.678330      1.313981      3.706951
  N      -2.107332      1.256590      3.598133
  H      -1.859672      5.983739      6.409974
  H      -2.571564      4.740103      7.453022
  H      -0.469161      4.446699      5.221717
  H      -0.318163      3.905602      6.922775
  H      -0.195573      0.330802      3.557264
  H      -0.250997      2.016381      2.967612
  H      -0.317574      0.961630      5.817493
  H       0.533925      2.381045      5.178819
  H      -3.675052      0.548825      7.250999
  H      -2.661546      0.123860      5.853629
  H      -2.776116      2.786557      7.345837
  H      -1.442681      1.610051      7.473737
  C     -10.309860     -0.248877      6.382972
  C      -9.580413      1.009536      6.806593
  O     -10.076522      2.127148      6.639467
  N      -8.369492      0.786029      7.413133
  C      -7.499195      1.722151      7.985094
  C      -6.332704      1.227988      8.596275
  C      -5.432178      2.094006      9.206111
  C      -5.701564      3.456503      9.222195
  F      -4.778710      4.282618      9.784095
  C      -6.842267      3.987961      8.611405
  C      -7.101410      5.465675      8.595367
  O      -6.913379      6.162903      9.581448
  C      -7.559198      6.067060      7.261323
  C      -6.669978      5.581658      6.143132
  C      -7.198696      4.972121      4.990985
  C      -6.335629      4.333066      4.105473
  N      -5.013153      4.313220      4.295516
  C      -4.479414      4.940612      5.397420
  C      -5.289553      5.614808      6.328110
  C      -7.730632      3.105234      7.979146
  C      -2.633453     -4.918440      7.578951
  C      -2.836494     -4.351932      6.190676
  O      -3.562013     -3.378594      5.986207
  N      -2.158852     -5.011950      5.191321
  C      -2.117131     -4.711545      3.814642
  C      -1.019104     -5.194041      3.080672
  C      -0.921915     -4.959355      1.714450
  C      -1.916042     -4.220661      1.084638
  F      -1.807242     -4.033453     -0.258630
  C      -3.026802     -3.728464      1.776804
  C      -4.161080     -2.986195      1.125369
  O      -5.310989     -3.205426      1.476519
  C      -3.844532     -1.882358      0.113956
  C      -3.830407     -0.580522      0.885244
  C      -4.948848      0.273297      0.857923
  C      -4.960681      1.401793      1.671180
  N      -3.950000      1.673130      2.499904
  C      -2.863937      0.837177      2.565016
  C      -2.751828     -0.277511      1.715746
  C      -3.120318     -3.995904      3.152742
  C      -5.922826     -6.262686     13.250628
  C      -5.827729     -6.619087     11.781301
  O      -5.439672     -7.722742     11.401639
  N      -6.225961     -5.614482     10.924738
  C      -6.275891     -5.620682      9.520675
  C      -6.031438     -6.767369      8.740564
  C      -6.108225     -6.681019      7.353133
  C      -6.411207     -5.471486      6.740898
  F      -6.485563     -5.461575      5.386340
  C      -6.658285     -4.307430      7.483969
  C      -6.959002     -2.947983      6.923186
  O      -7.407485     -2.082411      7.675633
  C      -6.667321     -2.678202      5.462838
  C      -6.548595     -1.219941      5.119113
  C      -7.533220     -0.562410      4.373626
  C      -7.320088      0.785208      4.081815
  N      -6.243356      1.477225      4.445301
  C      -5.264408      0.853923      5.159961
  C      -5.419492     -0.512786      5.523753
  C      -6.592010     -4.419473      8.880218
  H     -10.629545     -0.137005      5.339138
  H      -9.708252     -1.159723      6.486916
  H     -11.215411     -0.343938      7.000032
  H      -8.035571     -0.183779      7.422705
  H      -6.129751      0.155800      8.572639
  H      -4.514632      1.723946      9.664700
  H      -7.526465      7.159473      7.379853
  H      -8.604824      5.780858      7.066583
  H      -8.274521      4.936192      4.822654
  H      -6.711517      3.800451      3.233732
  H      -4.845170      6.047825      7.225635
  H      -8.621241      3.480822      7.483021
  H      -2.262291     -4.117661      8.232735
  H      -3.608907     -5.236560      7.972024
  H      -1.941647     -5.769579      7.619813
  H      -1.533599     -5.754480      5.490772
  H      -0.235347     -5.761113      3.587726
  H      -0.086632     -5.345760      1.130387
  H      -2.878012     -2.051765     -0.373702
  H      -4.641995     -1.873030     -0.639958
  H      -5.802520      0.052456      0.218800
  H      -5.799132      2.097985      1.675285
  H      -1.875411     -0.924479      1.769775
  H      -3.983688     -3.622112      3.695422
  H      -6.683965     -6.903163     13.718113
  H      -4.961358     -6.492801     13.728020
  H      -6.178857     -5.212055     13.438870
  H      -6.502401     -4.738519     11.359217
  H      -5.785274     -7.706659      9.228263
  H      -5.936174     -7.559652      6.730757
  H      -7.462154     -3.165708      4.872299
  H      -5.737978     -3.204992      5.206604
  H      -8.428391     -1.079955      4.027467
  H      -8.073715      1.344257      3.512674
  H      -4.634977     -1.042582      6.062693
  H      -6.791020     -3.514525      9.458852
  N      -2.225309      3.891559      2.841187
  N      -1.516759      4.208143      1.870846
  H      -1.510325      5.232985      1.709973
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.109832986090
  N      -3.160425      4.652275      5.382766
  Mo     -3.154445      3.001263      4.066111
  N      -4.133025      1.588599      5.433242
  C      -3.165142      0.961016      6.314593
  C      -2.192035      2.024561      6.770747
  N      -1.510496      2.696113      5.609345
  C      -1.002212      4.035502      6.046261
  C      -2.188569      4.933979      6.396765
  C      -0.379641      1.824530      5.104092
  C      -0.648137      1.322290      3.679852
  N      -2.077077      1.258728      3.567458
  H      -1.857818      5.989090      6.380148
  H      -2.563959      4.740309      7.420604
  H      -0.458196      4.458373      5.191694
  H      -0.304737      3.918767      6.893257
  H      -0.161190      0.341056      3.530968
  H      -0.221666      2.025762      2.940954
  H      -0.289107      0.974380      5.792302
  H       0.555729      2.397605      5.152064
  H      -3.647078      0.544069      7.218914
  H      -2.624704      0.123799      5.826351
  H      -2.760617      2.787970      7.313008
  H      -1.420720      1.619456      7.446766
  C     -10.422138     -0.277151      6.712123
  C      -9.658538      0.989530      7.042639
  O     -10.142479      2.104608      6.829636
  N      -8.433487      0.777491      7.623670
  C      -7.532870      1.727580      8.121414
  C      -6.354055      1.246207      8.718365
  C      -5.426947      2.126241      9.264382
  C      -5.682172      3.491259      9.231782
  F      -4.737139      4.329745      9.735145
  C      -6.833992      4.009975      8.631372
  C      -7.086572      5.488051      8.572447
  O      -6.881218      6.213945      9.534142
  C      -7.554297      6.053326      7.226251
  C      -6.664034      5.558072      6.113097
  C      -7.190653      4.939446      4.964766
  C      -6.324668      4.305808      4.078009
  N      -5.001440      4.297772      4.264179
  C      -4.470409      4.930325      5.364502
  C      -5.283486      5.601530      6.294883
  C      -7.749566      3.111759      8.061366
  C      -2.742179     -4.781786      7.624232
  C      -2.938501     -4.258213      6.218314
  O      -3.672926     -3.298686      5.980652
  N      -2.233633     -4.931302      5.246190
  C      -2.161745     -4.656529      3.865369
  C      -1.047690     -5.152285      3.164453
  C      -0.922221     -4.945787      1.796138
  C      -1.904358     -4.221349      1.130705
  F      -1.770438     -4.064173     -0.214192
  C      -3.027737     -3.714689      1.790423
  C      -4.147733     -2.982805      1.103365
  O      -5.303726     -3.190775      1.439923
  C      -3.808479     -1.889547      0.087782
  C      -3.791798     -0.583783      0.851752
  C      -4.907082      0.273881      0.814190
  C      -4.921051      1.404096      1.624946
  N      -3.915235      1.673500      2.460883
  C      -2.830867      0.835829      2.532999
  C      -2.716566     -0.281246      1.686831
  C      -3.150034     -3.954771      3.168995
  C      -5.998456     -6.297312     13.192161
  C      -5.882357     -6.656512     11.725070
  O      -5.485738     -7.760046     11.353912
  N      -6.257572     -5.649948     10.860430
  C      -6.279465     -5.655164      9.455577
  C      -6.018194     -6.801473      8.679501
  C      -6.067578     -6.714398      7.290930
  C      -6.360646     -5.504667      6.673863
  F      -6.407414     -5.493565      5.318175
  C      -6.624392     -4.341355      7.412884
  C      -6.917123     -2.985136      6.843949
  O      -7.382737     -2.118140      7.585265
  C      -6.592490     -2.714884      5.390868
  C      -6.483510     -1.256286      5.047499
  C      -7.461703     -0.609895      4.283675
  C      -7.262683      0.741429      4.001906
  N      -6.202359      1.446582      4.388136
  C      -5.226916      0.833409      5.115500
  C      -5.370944     -0.535949      5.474063
  C      -6.583755     -4.453852      8.810204
  H     -10.774772     -0.214911      5.674704
  H      -9.832427     -1.191967      6.845351
  H     -11.308858     -0.322741      7.361203
  H      -8.112179     -0.195333      7.671097
  H      -6.164657      0.171401      8.736233
  H      -4.501261      1.764684      9.713010
  H      -7.532542      7.148390      7.320536
  H      -8.597723      5.752460      7.042311
  H      -8.266426      4.896395      4.797707
  H      -6.699007      3.769048      3.208220
  H      -4.840401      6.040457      7.190218
  H      -8.651541      3.476499      7.578273
  H      -2.458438     -3.939881      8.270172
  H      -3.704956     -5.164318      7.991161
  H      -1.990483     -5.576809      7.710655
  H      -1.602440     -5.656139      5.574511
  H      -0.273864     -5.708140      3.698507
  H      -0.074941     -5.343211      1.237290
  H      -2.839177     -2.071904     -0.389186
  H      -4.598987     -1.877192     -0.673596
  H      -5.758240      0.053255      0.171658
  H      -5.757594      2.102570      1.621623
  H      -1.842444     -0.930647      1.748156
  H      -4.024262     -3.569126      3.685616
  H      -6.782181     -6.923262     13.642262
  H      -5.053189     -6.546898     13.691126
  H      -6.239487     -5.242205     13.375779
  H      -6.540410     -4.773131     11.289210
  H      -5.779351     -7.740582      9.170969
  H      -5.882268     -7.592182      6.671228
  H      -7.370073     -3.209905      4.783633
  H      -5.652585     -3.232569      5.155455
  H      -8.344336     -1.138281      3.922398
  H      -8.013816      1.293169      3.422518
  H      -4.589974     -1.057663      6.026233
  H      -6.794799     -3.549524      9.385528
  N      -2.210199      3.891812      2.807666
  N      -1.504829      4.210393      1.835783
  H      -1.503352      5.235026      1.673548
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111216262033
  N      -3.186419      4.650616      5.415689
  Mo     -3.177365      3.007488      4.089680
  N      -4.163588      1.590562      5.446156
  C      -3.200537      0.954627      6.326584
  C      -2.225182      2.012644      6.791454
  N      -1.539249      2.691326      5.636722
  C      -1.031404      4.027612      6.083780
  C      -2.218117      4.925233      6.434992
  C      -0.406668      1.823058      5.129572
  C      -0.671335      1.328906      3.701918
  N      -2.099756      1.266581      3.585536
  H      -1.886071      5.980058      6.425725
  H      -2.597423      4.726005      7.456332
  H      -0.483469      4.454913      5.233934
  H      -0.337470      3.905155      6.932873
  H      -0.184482      0.348211      3.549214
  H      -0.242776      2.036299      2.968074
  H      -0.317256      0.969043      5.813333
  H       0.528388      2.396112      5.182919
  H      -3.686127      0.534853      7.227676
  H      -2.662775      0.118062      5.834842
  H      -2.793116      2.773634      7.337831
  H      -1.456584      1.600961      7.466608
  C     -10.190255     -0.407095      6.523270
  C      -9.489452      0.878741      6.912820
  O     -10.015137      1.979341      6.725027
  N      -8.264136      0.699073      7.504410
  C      -7.408748      1.668618      8.042595
  C      -6.217563      1.215655      8.637273
  C      -5.330070      2.114311      9.217432
  C      -5.637279      3.468924      9.220943
  F      -4.728248      4.327977      9.754989
  C      -6.803486      3.960491      8.625322
  C      -7.107149      5.429966      8.601119
  O      -6.922845      6.140639      9.578337
  C      -7.587055      6.011072      7.265932
  C      -6.692871      5.543592      6.144256
  C      -7.215371      4.935557      4.988413
  C      -6.345911      4.312748      4.097699
  N      -5.023404      4.303972      4.288642
  C      -4.496274      4.928805      5.395120
  C      -5.312850      5.591787      6.328336
  C      -7.679087      3.044595      8.021586
  C      -2.639862     -4.888381      7.557610
  C      -2.842089     -4.325741      6.167625
  O      -3.568409     -3.353672      5.960145
  N      -2.158624     -4.985467      5.171841
  C      -2.109582     -4.687583      3.794842
  C      -1.008093     -5.173026      3.067838
  C      -0.903629     -4.942831      1.701556
  C      -1.895096     -4.206247      1.064285
  F      -1.781924     -4.027133     -0.279723
  C      -3.007962     -3.710185      1.749909
  C      -4.139086     -2.969045      1.090551
  O      -5.290432     -3.187513      1.436716
  C      -3.816331     -1.863394      0.082944
  C      -3.806065     -0.563680      0.857410
  C      -4.925976      0.288168      0.827712
  C      -4.944329      1.413083      1.645569
  N      -3.938556      1.682642      2.481164
  C      -2.850538      0.849242      2.547097
  C      -2.731659     -0.261565      1.693495
  C      -3.108770     -3.973155      3.126236
  C      -6.022197     -6.175154     13.263280
  C      -5.929136     -6.551253     11.798843
  O      -5.545258     -7.661348     11.433961
  N      -6.312022     -5.552288     10.928799
  C      -6.353621     -5.572687      9.524502
  C      -6.112337     -6.729364      8.757957
  C      -6.179956     -6.657164      7.369216
  C      -6.471372     -5.451939      6.742703
  F      -6.535391     -5.455108      5.387683
  C      -6.715648     -4.278617      7.472200
  C      -7.002493     -2.925243      6.892964
  O      -7.446423     -2.045015      7.631880
  C      -6.693358     -2.673335      5.433275
  C      -6.559649     -1.219869      5.078112
  C      -7.534506     -0.558535      4.322956
  C      -7.314032      0.788091      4.033988
  N      -6.238468      1.475982      4.408788
  C      -5.266352      0.848103      5.128392
  C      -5.429131     -0.518485      5.489171
  C      -6.657286     -4.376174      8.869858
  H     -10.529026     -0.322945      5.482785
  H      -9.561826     -1.298894      6.633970
  H     -11.083479     -0.515758      7.155728
  H      -7.903339     -0.260646      7.525408
  H      -5.986321      0.149003      8.625554
  H      -4.394588      1.775597      9.663557
  H      -7.580880      7.104671      7.377758
  H      -8.626412      5.698023      7.079056
  H      -8.290797      4.888545      4.820185
  H      -6.716860      3.781843      3.222852
  H      -4.873045      6.022114      7.229429
  H      -8.589693      3.388176      7.539043
  H      -2.332754     -4.070041      8.222481
  H      -3.604896     -5.265039      7.925819
  H      -1.901033     -5.698150      7.612095
  H      -1.528065     -5.721421      5.476365
  H      -0.226748     -5.738878      3.580006
  H      -0.065901     -5.331578      1.122592
  H      -2.848553     -2.033493     -0.401574
  H      -4.611257     -1.851034     -0.673741
  H      -5.776711      0.067719      0.184561
  H      -5.784417      2.107297      1.648140
  H      -1.854426     -0.907193      1.749752
  H      -3.975518     -3.597897      3.662792
  H      -6.796097     -6.798124     13.733946
  H      -5.067564     -6.415483     13.748914
  H      -6.263571     -5.118701     13.438218
  H      -6.583474     -4.669212     11.352027
  H      -5.875086     -7.665117      9.256679
  H      -6.009873     -7.543178      6.756862
  H      -7.487880     -3.158322      4.840021
  H      -5.766574     -3.210870      5.190257
  H      -8.430172     -1.072113      3.972381
  H      -8.061444      1.351367      3.460871
  H      -4.653482     -1.051536      6.037879
  H      -6.852529     -3.463616      9.437749
  N      -2.227225      3.903921      2.840132
  N      -1.517046      4.227035      1.873183
  H      -1.513736      5.252551      1.716666
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.102369098746
  N      -3.175422      4.661078      5.425570
  Mo     -3.219870      2.965781      4.167331
  N      -4.255515      1.627911      5.577332
  C      -3.307945      0.994262      6.476407
  C      -2.302981      2.039692      6.906571
  N      -1.596543      2.655754      5.730627
  C      -1.046290      3.991147      6.128188
  C      -2.202593      4.940912      6.439234
  C      -0.489918      1.735915      5.260231
  C      -0.771645      1.193599      3.853034
  N      -2.200696      1.169904      3.736668
  H      -1.831453      5.981653      6.387890
  H      -2.592355      4.798180      7.465840
  H      -0.481865      4.365889      5.264473
  H      -0.358678      3.879497      6.983920
  H      -0.313846      0.193647      3.740298
  H      -0.322898      1.858965      3.092507
  H      -0.422239      0.908182      5.977787
  H       0.461985      2.282117      5.291574
  H      -3.802883      0.620597      7.392542
  H      -2.801524      0.123121      6.011822
  H      -2.848990      2.834898      7.426190
  H      -1.546676      1.629141      7.596218
  C     -10.322387      0.254678      5.856911
  C      -9.597834      1.460404      6.416989
  O     -10.048234      2.601660      6.282039
  N      -8.439356      1.165287      7.093014
  C      -7.586897      2.045221      7.769873
  C      -6.467468      1.500639      8.428374
  C      -5.583298      2.324281      9.120115
  C      -5.820334      3.692099      9.165233
  F      -4.905996      4.478191      9.795189
  C      -6.915285      4.267924      8.513716
  C      -7.129682      5.749099      8.496618
  O      -6.950061      6.448709      9.482429
  C      -7.533526      6.332782      7.140456
  C      -6.644399      5.759843      6.064338
  C      -7.181665      5.123335      4.931483
  C      -6.335019      4.406476      4.091107
  N      -5.016373      4.341995      4.297749
  C      -4.473094      4.991008      5.382294
  C      -5.267433      5.733569      6.274568
  C      -7.788423      3.430205      7.809568
  C      -2.415994     -5.020517      7.693777
  C      -2.655411     -4.443701      6.315570
  O      -3.342592     -3.437472      6.143700
  N      -2.059085     -5.131383      5.285438
  C      -2.091533     -4.841746      3.906503
  C      -1.035348     -5.334859      3.120752
  C      -1.001085     -5.099480      1.751776
  C      -2.017316     -4.352958      1.170323
  F      -1.967918     -4.164013     -0.176087
  C      -3.094373     -3.856775      1.912169
  C      -4.250942     -3.109876      1.306071
  O      -5.391449     -3.336919      1.683716
  C      -3.962529     -2.004146      0.288710
  C      -3.939668     -0.696377      1.053226
  C      -5.053282      0.163509      1.020541
  C      -5.052758      1.306352      1.813760
  N      -4.036309      1.586044      2.631015
  C      -2.958721      0.741061      2.709485
  C      -2.857653     -0.388962      1.878365
  C      -3.125282     -4.123987      3.291328
  C      -5.519769     -6.700743     13.067546
  C      -5.471542     -6.954770     11.574874
  O      -5.050095     -8.010694     11.105519
  N      -5.949262     -5.915711     10.804986
  C      -6.058122     -5.833382      9.406764
  C      -5.791795     -6.912700      8.543701
  C      -5.929748     -6.740412      7.168942
  C      -6.314679     -5.510799      6.650444
  F      -6.441176     -5.414994      5.303198
  C      -6.585622     -4.411732      7.477979
  C      -6.965717     -3.031144      7.024310
  O      -7.413508     -2.242596      7.855207
  C      -6.745716     -2.659403      5.573397
  C      -6.662085     -1.182813      5.285607
  C      -7.674025     -0.517024      4.585255
  C      -7.467751      0.832607      4.291702
  N      -6.374169      1.520223      4.612003
  C      -5.376758      0.894442      5.298601
  C      -5.526179     -0.472516      5.667623
  C      -6.457112     -4.610469      8.859824
  H     -10.561987      0.444228      4.802939
  H      -9.751286     -0.677023      5.941570
  H     -11.272124      0.144362      6.400996
  H      -8.130266      0.187448      7.063386
  H      -6.283816      0.426171      8.373156
  H      -4.697703      1.920396      9.614008
  H      -7.462573      7.426744      7.222911
  H      -8.584349      6.077224      6.930947
  H      -8.255251      5.128222      4.745988
  H      -6.721121      3.855804      3.235041
  H      -4.816997      6.185890      7.159349
  H      -8.636367      3.846352      7.271710
  H      -2.035863     -4.224459      8.346619
  H      -3.380309     -5.350477      8.106572
  H      -1.717970     -5.867295      7.709362
  H      -1.435041     -5.886756      5.555350
  H      -0.230989     -5.904622      3.591172
  H      -0.196074     -5.490015      1.129259
  H      -3.003771     -2.171654     -0.215618
  H      -4.771880     -1.999448     -0.452055
  H      -5.910076     -0.059989      0.386552
  H      -5.885279      2.009607      1.808583
  H      -1.985334     -1.040778      1.939533
  H      -3.963705     -3.751761      3.872548
  H      -6.231211     -7.403752     13.522623
  H      -4.528246     -6.918434     13.486466
  H      -5.809505     -5.677234     13.336854
  H      -6.246794     -5.084864     11.308338
  H      -5.481920     -7.868208      8.958801
  H      -5.740960     -7.567082      6.483337
  H      -7.549145     -3.137267      4.986750
  H      -5.816490     -3.150411      5.255196
  H      -8.576867     -1.033483      4.256802
  H      -8.237759      1.393550      3.746716
  H      -4.722710     -1.004263      6.175236
  H      -6.673545     -3.755426      9.504387
  N      -2.235225      3.779226      2.887814
  N      -1.510249      4.038920      1.912621
  H      -1.471486      5.056614      1.714959
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.107637017392
  N      -3.160177      4.652652      5.422388
  Mo     -3.183433      2.969241      4.147490
  N      -4.216795      1.605673      5.533440
  C      -3.272472      0.972887      6.436337
  C      -2.280216      2.022878      6.885052
  N      -1.569040      2.654927      5.719770
  C      -1.031037      3.990362      6.133391
  C      -2.195722      4.929929      6.444767
  C      -0.452590      1.746760      5.248720
  C      -0.719690      1.216639      3.833856
  N      -2.148002      1.185086      3.705406
  H      -1.831668      5.973641      6.405923
  H      -2.591726      4.774846      7.467197
  H      -0.463395      4.376992      5.277049
  H      -0.348638      3.875274      6.992804
  H      -0.254652      0.220854      3.714214
  H      -0.269082      1.892548      3.083758
  H      -0.384445      0.912688      5.958736
  H       0.495118      2.299425      5.292460
  H      -3.773361      0.582940      7.342485
  H      -2.752972      0.111220      5.968467
  H      -2.836668      2.809146      7.407260
  H      -1.526284      1.611959      7.577037
  C     -10.715434      0.331063      6.313154
  C      -9.882184      1.518318      6.748432
  O     -10.293510      2.674047      6.616095
  N      -8.679458      1.192812      7.328456
  C      -7.738420      2.057085      7.902340
  C      -6.594199      1.492833      8.499310
  C      -5.641807      2.304835      9.110791
  C      -5.833159      3.680479      9.133810
  F      -4.863928      4.453132      9.694348
  C      -6.943358      4.274748      8.527708
  C      -7.117629      5.759999      8.483641
  O      -6.896747      6.475788      9.449151
  C      -7.526035      6.322180      7.120189
  C      -6.637165      5.735641      6.049576
  C      -7.167480      5.097167      4.914138
  C      -6.313266      4.388322      4.073024
  N      -4.994007      4.330661      4.282456
  C      -4.459330      4.975089      5.374015
  C      -5.261286      5.710848      6.265065
  C      -7.886921      3.448492      7.906802
  C      -2.369594     -5.073135      7.624232
  C      -2.600992     -4.479276      6.251719
  O      -3.267499     -3.457489      6.091256
  N      -2.023003     -5.170831      5.213121
  C      -2.049854     -4.864466      3.837595
  C      -1.002612     -5.367719      3.046190
  C      -0.966395     -5.121919      1.679249
  C      -1.972561     -4.355607      1.105706
  F      -1.925716     -4.159729     -0.239891
  C      -3.039689     -3.847937      1.853507
  C      -4.187366     -3.084437      1.251087
  O      -5.330397     -3.300074      1.626806
  C      -3.884444     -1.980545      0.235773
  C      -3.861363     -0.672539      0.999371
  C      -4.971796      0.191109      0.954700
  C      -4.976229      1.334143      1.747356
  N      -3.969385      1.608262      2.578559
  C      -2.895662      0.759343      2.668809
  C      -2.786423     -0.368202      1.834859
  C      -3.072266     -4.124090      3.230840
  C      -5.702951     -6.593533     13.125269
  C      -5.573790     -6.873857     11.642095
  O      -5.111139     -7.930832     11.215848
  N      -6.033968     -5.860058     10.828900
  C      -6.076225     -5.805608      9.425516
  C      -5.745247     -6.894336      8.596733
  C      -5.820263     -6.749887      7.214081
  C      -6.206693     -5.538626      6.654615
  F      -6.271972     -5.471511      5.301181
  C      -6.540705     -4.430529      7.447227
  C      -6.927300     -3.066437      6.949513
  O      -7.431418     -2.273497      7.742404
  C      -6.640395     -2.715510      5.503727
  C      -6.565879     -1.244505      5.188613
  C      -7.554712     -0.607586      4.431029
  C      -7.363149      0.743551      4.133913
  N      -6.300796      1.457833      4.498327
  C      -5.320213      0.856409      5.228928
  C      -5.458634     -0.509524      5.605235
  C      -6.473859     -4.601794      8.837191
  H     -11.043218      0.490554      5.277859
  H     -10.186919     -0.625879      6.387743
  H     -11.614800      0.294423      6.945447
  H      -8.412261      0.205805      7.300298
  H      -6.451958      0.410855      8.469874
  H      -4.741843      1.885229      9.563730
  H      -7.449278      7.416968      7.185034
  H      -8.578880      6.068957      6.918602
  H      -8.240048      5.099919      4.722768
  H      -6.693834      3.840689      3.212624
  H      -4.815519      6.164140      7.151732
  H      -8.755663      3.878690      7.415804
  H      -1.970071     -4.289397      8.280894
  H      -3.339690     -5.383369      8.038266
  H      -1.690630     -5.935420      7.632432
  H      -1.413564     -5.940764      5.474064
  H      -0.207159     -5.954964      3.510181
  H      -0.169333     -5.520822      1.051814
  H      -2.923944     -2.155417     -0.262665
  H      -4.689364     -1.969879     -0.509938
  H      -5.822718     -0.029804      0.311948
  H      -5.805834      2.040664      1.732023
  H      -1.916714     -1.022554      1.905245
  H      -3.905173     -3.743856      3.815927
  H      -6.426737     -7.300084     13.555300
  H      -4.732240     -6.787804     13.600124
  H      -6.023406     -5.570525     13.360081
  H      -6.373315     -5.026615     11.300534
  H      -5.434832     -7.834873      9.043946
  H      -5.581574     -7.584387      6.554016
  H      -7.406671     -3.217406      4.888117
  H      -5.688909     -3.195284      5.238695
  H      -8.430951     -1.145982      4.068293
  H      -8.118994      1.283390      3.549220
  H      -4.667715     -1.020380      6.152470
  H      -6.738806     -3.740193      9.454338
  N      -2.195873      3.803674      2.883802
  N      -1.466551      4.079491      1.916318
  H      -1.434111      5.099545      1.730059
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.110855584440
  N      -3.160638      4.658425      5.362547
  Mo     -3.161370      2.991398      4.068045
  N      -4.127906      1.598773      5.460657
  C      -3.154900      0.987093      6.347619
  C      -2.178040      2.056092      6.778890
  N      -1.505495      2.709381      5.602293
  C      -0.996328      4.054850      6.018806
  C      -2.182088      4.955396      6.365696
  C      -0.377169      1.831989      5.099652
  C      -0.654464      1.311517      3.684411
  N      -2.083686      1.244982      3.583723
  H      -1.852726      6.010599      6.331500
  H      -2.550064      4.775785      7.394686
  H      -0.457743      4.467146      5.155678
  H      -0.293572      3.949856      6.862926
  H      -0.166921      0.329265      3.544835
  H      -0.234764      2.006635      2.933950
  H      -0.280286      0.988667      5.796426
  H       0.558501      2.405557      5.133818
  H      -3.630861      0.586327      7.262877
  H      -2.618476      0.144222      5.869546
  H      -2.741768      2.828804      7.313066
  H      -1.402106      1.661167      7.455562
  C     -10.356309     -0.236708      6.505434
  C      -9.635932      1.033321      6.909093
  O     -10.111555      2.145548      6.667396
  N      -8.447843      0.825815      7.567010
  C      -7.573512      1.771413      8.121546
  C      -6.439033      1.277747      8.787434
  C      -5.527731      2.148127      9.371190
  C      -5.756521      3.516639      9.310213
  F      -4.821651      4.342180      9.850694
  C      -6.867924      4.050052      8.648496
  C      -7.086404      5.535601      8.559407
  O      -6.901433      6.266689      9.520866
  C      -7.539655      6.100559      7.203880
  C      -6.657418      5.587042      6.092167
  C      -7.191457      4.950840      4.956336
  C      -6.331670      4.297918      4.077857
  N      -5.007950      4.288577      4.259432
  C      -4.469569      4.939229      5.346160
  C      -5.276098      5.628709      6.267648
  C      -7.767349      3.159159      8.040812
  C      -2.641612     -4.800087      7.624864
  C      -2.833855     -4.266847      6.222249
  O      -3.557403     -3.298963      5.987060
  N      -2.150837     -4.954457      5.244698
  C      -2.106817     -4.693765      3.860667
  C      -1.013479     -5.204361      3.138226
  C      -0.917175     -5.008251      1.765804
  C      -1.905897     -4.277047      1.118230
  F      -1.798185     -4.126431     -0.229955
  C      -3.009593     -3.755216      1.800304
  C      -4.137440     -3.016067      1.134876
  O      -5.287968     -3.222580      1.490241
  C      -3.815308     -1.917870      0.118625
  C      -3.803476     -0.613020      0.882857
  C      -4.920180      0.242750      0.843423
  C      -4.934815      1.376122      1.649659
  N      -3.926655      1.651483      2.480868
  C      -2.841916      0.813970      2.556338
  C      -2.728401     -0.307116      1.716301
  C      -3.103600     -3.987020      3.182375
  C      -5.964009     -6.365592     13.184124
  C      -5.880501     -6.714485     11.712233
  O      -5.510721     -7.821898     11.324875
  N      -6.252661     -5.693676     10.863382
  C      -6.299954     -5.685442      9.458832
  C      -6.083980     -6.830531      8.667946
  C      -6.155150     -6.727684      7.281297
  C      -6.424992     -5.503968      6.681278
  F      -6.498434     -5.479536      5.326497
  C      -6.644295     -4.341188      7.435382
  C      -6.916598     -2.967059      6.889045
  O      -7.363334     -2.102073      7.641213
  C      -6.624599     -2.687469      5.431370
  C      -6.510747     -1.226355      5.109357
  C      -7.500211     -0.562868      4.374666
  C      -7.286623      0.784689      4.085098
  N      -6.208208      1.474540      4.446603
  C      -5.227990      0.847867      5.156892
  C      -5.381018     -0.521416      5.515144
  C      -6.583975     -4.470119      8.830130
  H     -10.631205     -0.164486      5.445245
  H      -9.767626     -1.147496      6.670331
  H     -11.287940     -0.301353      7.085967
  H      -8.130795     -0.143124      7.628337
  H      -6.266065      0.200357      8.823945
  H      -4.632016      1.777024      9.869521
  H      -7.497080      7.195539      7.290554
  H      -8.588470      5.820383      7.019207
  H      -8.268196      4.906986      4.795944
  H      -6.711355      3.743530      3.221036
  H      -4.827414      6.082595      7.152718
  H      -8.636298      3.532071      7.507919
  H      -2.333596     -3.970919      8.275859
  H      -3.610247     -5.165931      7.992975
  H      -1.907911     -5.613296      7.698718
  H      -1.528364     -5.690037      5.566156
  H      -0.233958     -5.764819      3.658934
  H      -0.086792     -5.418347      1.190940
  H      -2.848065     -2.089572     -0.365734
  H      -4.611277     -1.911574     -0.637170
  H      -5.770976      0.018940      0.201458
  H      -5.772261      2.073611      1.644891
  H      -1.852182     -0.953768      1.776787
  H      -3.961167     -3.588682      3.717768
  H      -6.741945     -6.988643     13.647759
  H      -5.009066     -6.624735     13.659523
  H      -6.191567     -5.309569     13.379679
  H      -6.508112     -4.814828     11.304971
  H      -5.863704     -7.780828      9.146262
  H      -6.005354     -7.604150      6.650104
  H      -7.421786     -3.165915      4.836868
  H      -5.695975     -3.212159      5.165113
  H      -8.395772     -1.079062      4.027705
  H      -8.041947      1.346012      3.520647
  H      -4.595673     -1.053434      6.051323
  H      -6.761961     -3.566531      9.417738
  N      -2.225425      3.867140      2.793336
  N      -1.525779      4.173878      1.813717
  H      -1.526108      5.196309      1.638305
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111597812574
  N      -3.169947      4.646225      5.433001
  Mo     -3.171423      3.001102      4.109537
  N      -4.164140      1.592778      5.467123
  C      -3.205768      0.957866      6.353021
  C      -2.224555      2.010063      6.814037
  N      -1.534692      2.678773      5.656242
  C      -1.018685      4.012205      6.101850
  C      -2.200491      4.916386      6.452320
  C      -0.408483      1.801880      5.148656
  C      -0.676783      1.305888      3.722281
  N      -2.105590      1.252821      3.608006
  H      -1.863127      5.969481      6.443068
  H      -2.581479      4.719360      7.473548
  H      -0.468372      4.435803      5.251652
  H      -0.325557      3.886190      6.951071
  H      -0.197196      0.321295      3.572073
  H      -0.243747      2.008052      2.986005
  H      -0.323930      0.947824      5.833631
  H       0.529973      2.369628      5.198789
  H      -3.695696      0.542892      7.254434
  H      -2.669469      0.118751      5.865252
  H      -2.787155      2.777594      7.356491
  H      -1.459121      1.595937      7.491218
  C     -10.293312     -0.306226      6.432210
  C      -9.580510      0.965722      6.844866
  O     -10.096877      2.073926      6.681285
  N      -8.362950      0.762572      7.446379
  C      -7.497079      1.710298      8.008871
  C      -6.327901      1.226038      8.619822
  C      -5.431472      2.099679      9.221945
  C      -5.707821      3.461163      9.230750
  F      -4.788774      4.293849      9.787103
  C      -6.852363      3.985246      8.620388
  C      -7.118684      5.464141      8.596216
  O      -6.912655      6.167310      9.574348
  C      -7.559171      6.072282      7.257778
  C      -6.667832      5.587121      6.141643
  C      -7.192873      4.982029      4.984907
  C      -6.327996      4.340106      4.103377
  N      -5.007142      4.313844      4.302791
  C      -4.476336      4.937083      5.408448
  C      -5.288450      5.614297      6.334740
  C      -7.738191      3.092191      7.994828
  C      -2.652257     -4.947618      7.560889
  C      -2.851371     -4.370119      6.176556
  O      -3.567708     -3.389195      5.976683
  N      -2.176657     -5.032091      5.175165
  C      -2.127581     -4.726064      3.799964
  C      -1.034172     -5.216967      3.064376
  C      -0.935160     -4.980713      1.698488
  C      -1.924365     -4.232149      1.070726
  F      -1.817420     -4.044625     -0.272718
  C      -3.027786     -3.729535      1.766353
  C      -4.157170     -2.974895      1.119530
  O      -5.307691     -3.192760      1.468072
  C      -3.836510     -1.870950      0.109593
  C      -3.823921     -0.572528      0.884171
  C      -4.942348      0.281202      0.855621
  C      -4.959500      1.403155      1.677237
  N      -3.951641      1.669958      2.511942
  C      -2.861807      0.837514      2.571930
  C      -2.748089     -0.273906      1.719137
  C      -3.122301     -3.997774      3.141781
  C      -5.968220     -6.142806     13.264188
  C      -5.861912     -6.528636     11.803214
  O      -5.463506     -7.637325     11.449578
  N      -6.252472     -5.541362     10.923492
  C      -6.284903     -5.571425      9.518844
  C      -6.021164     -6.729277      8.761550
  C      -6.079062     -6.666073      7.371828
  C      -6.383436     -5.468574      6.736156
  F      -6.436606     -5.481092      5.380420
  C      -6.651296     -4.294715      7.456459
  C      -6.958521     -2.948887      6.867223
  O      -7.409772     -2.065739      7.596886
  C      -6.641010     -2.697235      5.409346
  C      -6.522100     -1.242300      5.063556
  C      -7.495508     -0.589096      4.298636
  C      -7.284366      0.759058      4.010736
  N      -6.220997      1.458024      4.399705
  C      -5.253331      0.839175      5.133284
  C      -5.404317     -0.530034      5.488143
  C      -6.601387     -4.383513      8.854779
  H     -10.624431     -0.202093      5.391226
  H      -9.676041     -1.207261      6.532497
  H     -11.191870     -0.414422      7.057091
  H      -8.015633     -0.200000      7.451923
  H      -6.121502      0.154103      8.607192
  H      -4.512545      1.736515      9.682377
  H      -7.513484      7.164008      7.377901
  H      -8.607172      5.800010      7.056585
  H      -8.267889      4.950003      4.810470
  H      -6.701766      3.810099      3.229158
  H      -4.847404      6.043456      7.235945
  H      -8.633914      3.458623      7.502058
  H      -2.334730     -4.139156      8.233149
  H      -3.619751     -5.320286      7.926303
  H      -1.920267     -5.764351      7.603274
  H      -1.555478     -5.778575      5.473150
  H      -0.255480     -5.793301      3.568834
  H      -0.104403     -5.373973      1.112573
  H      -2.870944     -2.040938     -0.379279
  H      -4.635225     -1.859204     -0.643314
  H      -5.793918      0.063005      0.212787
  H      -5.798543      2.098793      1.681526
  H      -1.872058     -0.921261      1.773603
  H      -3.980766     -3.615199      3.686489
  H      -6.726114     -6.783387     13.737467
  H      -5.009142     -6.353229     13.754874
  H      -6.238938     -5.091934     13.430182
  H      -6.539493     -4.659393     11.338816
  H      -5.774398     -7.658525      9.267650
  H      -5.891149     -7.552846      6.765826
  H      -7.429124     -3.186183      4.810862
  H      -5.708474     -3.226294      5.167746
  H      -8.380687     -1.112435      3.935913
  H      -8.030805      1.315084      3.429280
  H      -4.631347     -1.054841      6.048857
  H      -6.814226     -3.470353      9.415558
  N      -2.212003      3.890243      2.861600
  N      -1.497374      4.207843      1.896407
  H      -1.492270      5.232545      1.734637
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111053543273
  N      -3.177866      4.644282      5.435807
  Mo     -3.184467      2.994147      4.118763
  N      -4.176904      1.589074      5.486240
  C      -3.213364      0.947412      6.361239
  C      -2.232029      2.001126      6.823173
  N      -1.545905      2.673190      5.664811
  C      -1.026722      4.008139      6.104165
  C      -2.204815      4.918881      6.450518
  C      -0.420918      1.794651      5.161885
  C      -0.689938      1.296481      3.736705
  N      -2.118633      1.242827      3.619729
  H      -1.862614      5.970426      6.430638
  H      -2.583653      4.733063      7.474503
  H      -0.475626      4.425536      5.251436
  H      -0.332808      3.884981      6.953205
  H      -0.208990      0.312152      3.588690
  H      -0.256968      1.997986      2.999782
  H      -0.338668      0.942491      5.848734
  H       0.519163      2.359579      5.213830
  H      -3.697557      0.526791      7.262664
  H      -2.682786      0.108223      5.864532
  H      -2.794160      2.765651      7.370433
  H      -1.463362      1.586085      7.496188
  C     -10.419413     -0.123685      6.385426
  C      -9.655801      1.113895      6.809682
  O     -10.154304      2.239220      6.722840
  N      -8.412539      0.864094      7.335733
  C      -7.514029      1.779389      7.896902
  C      -6.325207      1.271848      8.453148
  C      -5.410868      2.124132      9.064543
  C      -5.685912      3.484457      9.130771
  F      -4.753318      4.298185      9.694385
  C      -6.844232      4.027411      8.565479
  C      -7.102973      5.502528      8.577923
  O      -6.896316      6.189695      9.567445
  C      -7.559114      6.113410      7.250576
  C      -6.671021      5.615287      6.137735
  C      -7.199951      5.001266      4.988275
  C      -6.338661      4.345850      4.112521
  N      -5.017480      4.313212      4.309370
  C      -4.483216      4.942261      5.409903
  C      -5.291389      5.631844      6.331476
  C      -7.748464      3.159621      7.937048
  C      -2.520945     -4.933034      7.571141
  C      -2.736418     -4.354651      6.189422
  O      -3.444870     -3.366034      6.001090
  N      -2.087773     -5.023051      5.176496
  C      -2.071951     -4.727186      3.798141
  C      -0.991750     -5.220327      3.045013
  C      -0.916173     -4.987155      1.677282
  C      -1.915345     -4.241248      1.064325
  F      -1.828434     -4.053067     -0.280305
  C      -3.011017     -3.742033      1.774295
  C      -4.148934     -2.993281      1.136593
  O      -5.296591     -3.204857      1.500306
  C      -3.833964     -1.892254      0.121831
  C      -3.819394     -0.587082      0.888356
  C      -4.934127      0.270940      0.849627
  C      -4.948270      1.401859      1.659346
  N      -3.946415      1.668935      2.499720
  C      -2.866148      0.827774      2.578151
  C      -2.747771     -0.286171      1.728473
  C      -3.082633     -4.005817      3.152445
  C      -5.971815     -6.305258     13.278926
  C      -5.849381     -6.650578     11.808954
  O      -5.443711     -7.747548     11.428229
  N      -6.250152     -5.647049     10.952782
  C      -6.281351     -5.646938      9.548125
  C      -6.012033     -6.786935      8.766909
  C      -6.070288     -6.695147      7.378740
  C      -6.379831     -5.486596      6.767836
  F      -6.430995     -5.469198      5.412137
  C      -6.652512     -4.329949      7.512233
  C      -6.961393     -2.972429      6.952519
  O      -7.432823     -2.117252      7.701585
  C      -6.660391     -2.700765      5.492490
  C      -6.547582     -1.243036      5.138732
  C      -7.530229     -0.596453      4.381124
  C      -7.328651      0.753176      4.089548
  N      -6.260291      1.456075      4.457539
  C      -5.278159      0.840728      5.174982
  C      -5.424556     -0.525571      5.542547
  C      -6.603595     -4.446963      8.908526
  H     -10.794135      0.026416      5.364990
  H      -9.823075     -1.042435      6.425491
  H     -11.291340     -0.231718      7.047401
  H      -8.077504     -0.104195      7.279397
  H      -6.121132      0.201110      8.396473
  H      -4.479338      1.746016      9.487816
  H      -7.514461      7.205095      7.371655
  H      -8.607373      5.836269      7.055514
  H      -8.275211      4.974933      4.814472
  H      -6.715806      3.810959      3.242871
  H      -4.847510      6.065776      7.228833
  H      -8.656345      3.546211      7.480376
  H      -2.175285     -4.131916      8.237287
  H      -3.488047     -5.287876      7.955450
  H      -1.804316     -5.763816      7.599694
  H      -1.464849     -5.772357      5.464192
  H      -0.202916     -5.791948      3.538979
  H      -0.093477     -5.379443      1.079494
  H      -2.867851     -2.064828     -0.366666
  H      -4.632337     -1.884905     -0.631072
  H      -5.783224      0.051711      0.203924
  H      -5.784197      2.100812      1.654626
  H      -1.875063     -0.937119      1.793485
  H      -3.934508     -3.626996      3.709062
  H      -6.735960     -6.954763     13.728818
  H      -5.016979     -6.532018     13.770971
  H      -6.238975     -5.258113     13.470449
  H      -6.545222     -4.777609     11.387967
  H      -5.761057     -7.725385      9.254103
  H      -5.878014     -7.568453      6.754810
  H      -7.446536     -3.196674      4.897150
  H      -5.726235     -3.222034      5.244736
  H      -8.416929     -1.123597      4.028044
  H      -8.083563      1.303799      3.513710
  H      -4.639481     -1.045549      6.089992
  H      -6.821571     -3.546814      9.488054
  N      -2.228240      3.877907      2.864197
  N      -1.516410      4.190924      1.895034
  H      -1.506991      5.215413      1.731871
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111957879125
  N      -3.168662      4.641835      5.416517
  Mo     -3.169411      2.993650      4.097296
  N      -4.154104      1.585704      5.464091
  C      -3.189252      0.949454      6.341899
  C      -2.209282      2.006106      6.799728
  N      -1.526604      2.678881      5.639773
  C      -1.012714      4.015643      6.079097
  C      -2.194831      4.919730      6.429585
  C      -0.398784      1.804641      5.133192
  C      -0.668452      1.307093      3.707930
  N      -2.097286      1.248258      3.595466
  H      -1.858959      5.973269      6.411922
  H      -2.570487      4.728818      7.453806
  H      -0.465766      4.436840      5.225564
  H      -0.316497      3.894681      6.926504
  H      -0.184582      0.324599      3.557255
  H      -0.239827      2.011013      2.970744
  H      -0.312064      0.951878      5.818883
  H       0.538948      2.373634      5.183168
  H      -3.672489      0.533470      7.245884
  H      -2.656363      0.109720      5.849539
  H      -2.772473      2.770561      7.346187
  H      -1.438924      1.594262      7.472743
  C     -10.345321     -0.210541      6.371758
  C      -9.607327      1.038935      6.807432
  O     -10.086607      2.162663      6.633959
  N      -8.404389      0.801514      7.424804
  C      -7.528893      1.728995      8.003369
  C      -6.378289      1.224451      8.635598
  C      -5.475952      2.083908      9.252138
  C      -5.727493      3.449911      9.252622
  F      -4.803459      4.267718      9.823890
  C      -6.852635      3.990843      8.621798
  C      -7.095250      5.470456      8.591417
  O      -6.921201      6.172611      9.576749
  C      -7.556300      6.062393      7.254819
  C      -6.667010      5.573567      6.138436
  C      -7.195238      4.959614      4.988386
  C      -6.331719      4.319087      4.104211
  N      -5.009586      4.299412      4.295548
  C      -4.476202      4.929714      5.395897
  C      -5.286578      5.608509      6.323343
  C      -7.743495      3.114102      7.984163
  C      -2.589721     -4.922956      7.566336
  C      -2.797491     -4.349195      6.181329
  O      -3.515787     -3.369303      5.984083
  N      -2.130708     -5.012447      5.176338
  C      -2.096540     -4.713999      3.798924
  C      -1.007531     -5.206633      3.058174
  C      -0.917694     -4.975698      1.690935
  C      -1.911561     -4.231792      1.066275
  F      -1.812729     -4.049439     -0.278365
  C      -3.013440     -3.730223      1.765070
  C      -4.146811     -2.982576      1.117375
  O      -5.296401     -3.195468      1.473242
  C      -3.827350     -1.882926      0.102315
  C      -3.810454     -0.579457      0.870634
  C      -4.925869      0.278172      0.838301
  C      -4.938842      1.405125      1.653584
  N      -3.933008      1.670845      2.490106
  C      -2.849503      0.832522      2.557771
  C      -2.734882     -0.280118      1.706127
  C      -3.099065     -3.992088      3.142706
  C      -5.957231     -6.223074     13.273652
  C      -5.854435     -6.587569     11.806898
  O      -5.457250     -7.690867     11.435644
  N      -6.252133     -5.589587     10.942581
  C      -6.292442     -5.602839      9.538144
  C      -6.035943     -6.752247      8.765927
  C      -6.103239     -6.673501      7.377454
  C      -6.408713     -5.468614      6.757084
  F      -6.470701     -5.465215      5.401773
  C      -6.668532     -4.302562      7.492379
  C      -6.971316     -2.949082      6.920847
  O      -7.429651     -2.080382      7.663453
  C      -6.667993     -2.687477      5.460440
  C      -6.543604     -1.231524      5.109238
  C      -7.524270     -0.573905      4.358403
  C      -7.311347      0.774175      4.069443
  N      -6.236141      1.466526      4.437401
  C      -5.257735      0.841648      5.151565
  C      -5.414005     -0.525013      5.514280
  C      -6.610892     -4.406883      8.889500
  H     -10.642435     -0.095985      5.321367
  H      -9.758729     -1.129357      6.488889
  H     -11.264569     -0.291720      6.970137
  H      -8.078253     -0.170886      7.430856
  H      -6.190141      0.149455      8.626283
  H      -4.570910      1.706401      9.729312
  H      -7.524334      7.155442      7.367341
  H      -8.601968      5.773615      7.063381
  H      -8.270991      4.922744      4.819706
  H      -6.707610      3.783388      3.234423
  H      -4.842813      6.043798      7.220054
  H      -8.623089      3.497209      7.473781
  H      -2.265459     -4.114342      8.234607
  H      -3.555436     -5.292155      7.940011
  H      -1.859756     -5.741637      7.605843
  H      -1.505715     -5.756787      5.471731
  H      -0.224050     -5.778249      3.560602
  H      -0.089264     -5.369242      1.101935
  H      -2.862020     -2.057466     -0.386095
  H      -4.625970     -1.873304     -0.650479
  H      -5.777420      0.060435      0.195304
  H      -5.775479      2.103476      1.654368
  H      -1.861114     -0.930217      1.765118
  H      -3.955831     -3.610373      3.690532
  H      -6.720475     -6.862947     13.738914
  H      -4.999078     -6.449614     13.759098
  H      -6.217290     -5.172295     13.455408
  H      -6.537151     -4.713190     11.370623
  H      -5.787979     -7.687703      9.260083
  H      -5.921519     -7.554034      6.760561
  H      -7.461220     -3.174982      4.867485
  H      -5.739227     -3.218279      5.211267
  H      -8.417855     -1.092188      4.009081
  H      -8.063244      1.333567      3.498325
  H      -4.632962     -1.054132      6.058902
  H      -6.818437     -3.499811      9.461927
  N      -2.219660      3.883418      2.842180
  N      -1.511145      4.200973      1.872231
  H      -1.508561      5.225486      1.709142
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111690467072
  N      -3.167834      4.644526      5.406468
  Mo     -3.169477      2.995709      4.088638
  N      -4.156590      1.592119      5.456865
  C      -3.194174      0.961586      6.342148
  C      -2.213569      2.018826      6.795198
  N      -1.527917      2.682742      5.632127
  C      -1.011734      4.019390      6.067888
  C      -2.193096      4.924297      6.417969
  C      -0.401898      1.804060      5.127207
  C      -0.671901      1.305826      3.702134
  N      -2.100673      1.247348      3.592619
  H      -1.856194      5.977496      6.396747
  H      -2.567717      4.736285      7.443167
  H      -0.464472      4.437908      5.213261
  H      -0.315315      3.899267      6.915246
  H      -0.188091      0.323118      3.552615
  H      -0.244125      2.008984      2.963755
  H      -0.318986      0.950383      5.812627
  H       0.538297      2.368884      5.178621
  H      -3.679275      0.552581      7.248507
  H      -2.661002      0.119421      5.856636
  H      -2.776566      2.787788      7.335805
  H      -1.445042      1.609944      7.472046
  C     -10.266170     -0.342156      6.490862
  C      -9.556864      0.935141      6.890916
  O     -10.081609      2.040011      6.726665
  N      -8.324066      0.742321      7.463441
  C      -7.454748      1.698148      8.004664
  C      -6.269527      1.224158      8.593873
  C      -5.365213      2.106902      9.171894
  C      -5.650894      3.466133      9.181850
  F      -4.723487      4.307123      9.712375
  C      -6.812565      3.978979      8.594177
  C      -7.092441      5.454009      8.578752
  O      -6.879828      6.156476      9.556251
  C      -7.553245      6.058905      7.245899
  C      -6.665315      5.578551      6.124662
  C      -7.193113      4.967192      4.972966
  C      -6.329169      4.325880      4.089825
  N      -5.007465      4.304075      4.283548
  C      -4.474536      4.935152      5.383903
  C      -5.284979      5.614497      6.309990
  C      -7.703066      3.078800      7.988514
  C      -2.665605     -4.773937      7.633814
  C      -2.859871     -4.235746      6.232867
  O      -3.597000     -3.277719      5.999473
  N      -2.163717     -4.908509      5.254943
  C      -2.121290     -4.647623      3.870690
  C      -1.020995     -5.147833      3.151719
  C      -0.921836     -4.950207      1.779847
  C      -1.915374     -4.229258      1.128642
  F      -1.803880     -4.077512     -0.218906
  C      -3.027581     -3.719504      1.805945
  C      -4.159756     -2.991267      1.135418
  O      -5.310285     -3.204527      1.488028
  C      -3.841798     -1.894644      0.116313
  C      -3.826394     -0.589751      0.881742
  C      -4.943721      0.265536      0.852565
  C      -4.956814      1.391965      1.668697
  N      -3.946389      1.662009      2.498382
  C      -2.858088      0.828615      2.559605
  C      -2.747471     -0.286923      1.711763
  C      -3.123797     -3.951274      3.188224
  C      -5.982267     -6.268965     13.215467
  C      -5.890299     -6.629039     11.746856
  O      -5.504699     -7.734375     11.369391
  N      -6.279239     -5.622653     10.888284
  C      -6.324586     -5.629696      9.483945
  C      -6.091005     -6.780016      8.706011
  C      -6.162356     -6.694134      7.318195
  C      -6.448081     -5.481414      6.703898
  F      -6.518909     -5.472513      5.348992
  C      -6.684533     -4.313867      7.444866
  C      -6.968670     -2.951299      6.881906
  O      -7.424035     -2.083061      7.626826
  C      -6.666897     -2.684226      5.423358
  C      -6.543895     -1.225515      5.086294
  C      -7.523877     -0.564548      4.337602
  C      -7.305891      0.782498      4.047351
  N      -6.230603      1.472442      4.419017
  C      -5.258319      0.847071      5.141145
  C      -5.417127     -0.520497      5.501026
  C      -6.625400     -4.425771      8.841353
  H     -10.602534     -0.247699      5.450372
  H      -9.645215     -1.240042      6.595104
  H     -11.161257     -0.448512      7.120946
  H      -7.971177     -0.220385      7.471110
  H      -6.054687      0.154194      8.577140
  H      -4.432698      1.752494      9.611935
  H      -7.517521      7.150770      7.368619
  H      -8.599685      5.775679      7.052483
  H      -8.268856      4.929965      4.804367
  H      -6.704249      3.789240      3.220067
  H      -4.841896      6.049348      7.207316
  H      -8.610368      3.438219      7.512044
  H      -2.345309     -3.950775      8.286097
  H      -3.635183     -5.133173      8.006383
  H      -1.937926     -5.593195      7.699312
  H      -1.533285     -5.637529      5.576251
  H      -0.237343     -5.699925      3.675222
  H      -0.084839     -5.351333      1.208272
  H      -2.875525     -2.066741     -0.370294
  H      -4.639737     -1.889617     -0.637204
  H      -5.796805      0.045623      0.212310
  H      -5.794550      2.089181      1.672291
  H      -1.871688     -0.934690      1.766431
  H      -3.986701     -3.561340      3.720765
  H      -6.748719     -6.902180     13.684138
  H      -5.022770     -6.506317     13.693330
  H      -6.228871     -5.215736     13.401739
  H      -6.549779     -4.743948     11.320971
  H      -5.858171     -7.721793      9.195417
  H      -5.999270     -7.575516      6.697243
  H      -7.460463     -3.167496      4.827657
  H      -5.737610     -3.213570      5.171246
  H      -8.417930     -1.080629      3.985782
  H      -8.054716      1.343329      3.473722
  H      -4.637026     -1.051697      6.045182
  H      -6.816515     -3.518256      9.418644
  N      -2.216322      3.883626      2.834566
  N      -1.505986      4.199751      1.865640
  H      -1.502742      5.224038      1.701222
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112036579323
  N      -3.167058      4.646203      5.417767
  Mo     -3.171303      2.994377      4.102832
  N      -4.169821      1.595677      5.468969
  C      -3.212426      0.959091      6.355027
  C      -2.228900      2.012156      6.812804
  N      -1.536973      2.675412      5.653073
  C      -1.017305      4.010379      6.090222
  C      -2.195961      4.921230      6.434191
  C      -0.412064      1.792913      5.152957
  C      -0.679659      1.292580      3.728102
  N      -2.108335      1.240675      3.612398
  H      -1.854252      5.972874      6.415390
  H      -2.576757      4.734596      7.457363
  H      -0.465090      4.426132      5.237420
  H      -0.324846      3.887995      6.940499
  H      -0.200417      0.307106      3.582089
  H      -0.245398      1.991926      2.989902
  H      -0.332593      0.941436      5.841293
  H       0.528882      2.356400      5.204698
  H      -3.702057      0.550381      7.258962
  H      -2.681998      0.114215      5.870041
  H      -2.790604      2.782209      7.353066
  H      -1.464024      1.599146      7.491323
  C     -10.321119     -0.226998      6.401382
  C      -9.593711      1.034082      6.820868
  O     -10.090770      2.150241      6.647495
  N      -8.380619      0.814287      7.424873
  C      -7.508250      1.753327      7.989915
  C      -6.343521      1.261285      8.605697
  C      -5.440986      2.130188      9.208126
  C      -5.707013      3.493498      9.212946
  F      -4.782186      4.321435      9.768381
  C      -6.846345      4.022886      8.598039
  C      -7.105088      5.500545      8.572759
  O      -6.910483      6.204915      9.552674
  C      -7.554640      6.095885      7.232989
  C      -6.662917      5.600611      6.121121
  C      -7.189437      4.987940      4.969583
  C      -6.325832      4.339157      4.091605
  N      -5.004683      4.311802      4.289197
  C      -4.472662      4.941767      5.390488
  C      -5.283189      5.627650      6.312368
  C      -7.736664      3.136730      7.972384
  C      -2.623741     -4.892365      7.625084
  C      -2.827888     -4.330107      6.234858
  O      -3.546068     -3.352233      6.027371
  N      -2.157980     -5.000619      5.237144
  C      -2.121854     -4.713636      3.857550
  C      -1.032228     -5.213128      3.122314
  C      -0.941220     -4.994544      1.753171
  C      -1.933877     -4.255355      1.121117
  F      -1.833662     -4.086669     -0.225243
  C      -3.035502     -3.745336      1.814839
  C      -4.168003     -3.001949      1.160463
  O      -5.318140     -3.214486      1.514595
  C      -3.848250     -1.907657      0.139535
  C      -3.829329     -0.600504      0.901323
  C      -4.944289      0.257600      0.866192
  C      -4.955466      1.388615      1.675725
  N      -3.946999      1.659163      2.507631
  C      -2.862761      0.821205      2.577374
  C      -2.751814     -0.297298      1.733022
  C      -3.122799     -3.996098      3.194468
  C      -5.892332     -6.272790     13.205588
  C      -5.802146     -6.627712     11.735716
  O      -5.400356     -7.725696     11.353774
  N      -6.210874     -5.625430     10.881503
  C      -6.261758     -5.628634      9.477314
  C      -6.004657     -6.770699      8.694470
  C      -6.082984     -6.681885      7.307241
  C      -6.399707     -5.474107      6.698231
  F      -6.474533     -5.461972      5.343688
  C      -6.660089     -4.314773      7.444264
  C      -6.974615     -2.958204      6.885890
  O      -7.431705     -2.097709      7.639080
  C      -6.676206     -2.679748      5.428519
  C      -6.557333     -1.219877      5.093407
  C      -7.535948     -0.559131      4.342488
  C      -7.320155      0.789254      4.056802
  N      -6.246246      1.480078      4.431462
  C      -5.273688      0.854076      5.152216
  C      -5.432534     -0.513479      5.511060
  C      -6.591736     -4.429615      8.840142
  H     -10.629823     -0.123641      5.353187
  H      -9.722366     -1.138000      6.519252
  H     -11.233476     -0.314621      7.009214
  H      -8.045683     -0.154806      7.436262
  H      -6.143643      0.188329      8.591908
  H      -4.524528      1.762272      9.670572
  H      -7.516772      7.188822      7.345146
  H      -8.600824      5.813717      7.035981
  H      -8.264590      4.957329      4.795908
  H      -6.700911      3.803993      3.221059
  H      -4.840973      6.062595      7.210052
  H      -8.626735      3.510430      7.474458
  H      -2.285722     -4.081651      8.284161
  H      -3.593191     -5.244219      8.005328
  H      -1.904779     -5.720486      7.670513
  H      -1.533696     -5.742756      5.539718
  H      -0.249914     -5.781257      3.630448
  H      -0.112900     -5.394518      1.168337
  H      -2.883716     -2.085368     -0.348803
  H      -4.647600     -1.900813     -0.612497
  H      -5.796929      0.037073      0.225572
  H      -5.791646      2.087595      1.674190
  H      -1.878306     -0.947549      1.793638
  H      -3.979520     -3.608522      3.738595
  H      -6.643577     -6.923179     13.675674
  H      -4.926368     -6.492516     13.678672
  H      -6.160435     -5.225681     13.396608
  H      -6.496850     -4.753522     11.318044
  H      -5.748049     -7.708452      9.179695
  H      -5.901661     -7.556925      6.682431
  H      -7.468717     -3.163745      4.831823
  H      -5.745468     -3.204039      5.172217
  H      -8.427476     -1.076425      3.986543
  H      -8.068856      1.350521      3.483409
  H      -4.653547     -1.044758      6.056402
  H      -6.799971     -3.528218      9.421115
  N      -2.210592      3.875766      2.849873
  N      -1.495722      4.187409      1.882768
  H      -1.487849      5.211390      1.716572
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111969474327
  N      -3.165434      4.641232      5.423714
  Mo     -3.166668      2.998483      4.097485
  N      -4.148337      1.585852      5.461364
  C      -3.182191      0.947117      6.335796
  C      -2.202178      2.002564      6.795579
  N      -1.521495      2.679280      5.636853
  C      -1.007911      4.014553      6.080451
  C      -2.190539      4.915644      6.436686
  C      -0.394136      1.807056      5.125488
  C      -0.665652      1.314452      3.698828
  N      -2.094609      1.255843      3.587558
  H      -1.856094      5.969677      6.423726
  H      -2.564548      4.719222      7.460527
  H      -0.462911      4.439750      5.227667
  H      -0.310305      3.890789      6.926323
  H      -0.181995      0.332520      3.543786
  H      -0.237922      2.021034      2.963742
  H      -0.306321      0.952039      5.808303
  H       0.543398      2.376314      5.175887
  H      -3.663943      0.527965      7.239182
  H      -2.649458      0.109223      5.840516
  H      -2.765066      2.764750      7.345464
  H      -1.430653      1.588724      7.466070
  C     -10.346642     -0.247952      6.365731
  C      -9.602552      1.000355      6.794791
  O     -10.087500      2.123987      6.636669
  N      -8.392185      0.760977      7.396279
  C      -7.513530      1.686724      7.973071
  C      -6.352234      1.180648      8.584260
  C      -5.448177      2.036649      9.203076
  C      -5.708327      3.400997      9.227053
  F      -4.782149      4.216982      9.797822
  C      -6.842779      3.944279      8.615431
  C      -7.093042      5.423416      8.607016
  O      -6.915843      6.112572      9.600941
  C      -7.554704      6.033487      7.278602
  C      -6.665015      5.560207      6.155851
  C      -7.192972      4.955565      5.000738
  C      -6.329170      4.322211      4.111829
  N      -5.006885      4.302734      4.302808
  C      -4.473558      4.926536      5.406798
  C      -5.284473      5.597240      6.339624
  C      -7.735623      3.071126      7.974832
  C      -2.601669     -4.919252      7.554801
  C      -2.811171     -4.346172      6.169879
  O      -3.542689     -3.376332      5.970942
  N      -2.130823     -4.998567      5.166976
  C      -2.094347     -4.698040      3.790208
  C      -1.001531     -5.185226      3.051429
  C      -0.910032     -4.953282      1.684461
  C      -1.906329     -4.213641      1.058278
  F      -1.806110     -4.030955     -0.286230
  C      -3.010684     -3.715789      1.755878
  C      -4.145779     -2.970954      1.107641
  O      -5.294933     -3.188340      1.461826
  C      -3.828644     -1.870826      0.092504
  C      -3.811570     -0.568748      0.862726
  C      -4.928039      0.287526      0.833663
  C      -4.940295      1.413758      1.649744
  N      -3.932745      1.679898      2.484349
  C      -2.848740      0.841518      2.550305
  C      -2.734834     -0.269849      1.696898
  C      -3.097870     -3.978946      3.132985
  C      -5.983654     -6.180078     13.301406
  C      -5.879984     -6.552755     11.836865
  O      -5.490307     -7.660914     11.472237
  N      -6.270435     -5.556955     10.966640
  C      -6.308548     -5.576851      9.562197
  C      -6.056565     -6.731263      8.795830
  C      -6.120605     -6.658763      7.406844
  C      -6.419377     -5.455374      6.780227
  F      -6.480211     -5.458238      5.425046
  C      -6.673967     -4.284335      7.509625
  C      -6.969610     -2.933212      6.930374
  O      -7.426005     -2.058158      7.667672
  C      -6.669360     -2.681054      5.468297
  C      -6.542065     -1.227253      5.111265
  C      -7.521516     -0.569256      4.358998
  C      -7.306688      0.778052      4.068909
  N      -6.230676      1.469018      4.436851
  C      -5.253014      0.843369      5.150754
  C      -5.411482     -0.522350      5.515661
  C      -6.619201     -4.382265      8.907340
  H     -10.660508     -0.129375      5.320801
  H      -9.757018     -1.166414      6.469940
  H     -11.256189     -0.332397      6.978348
  H      -8.066196     -0.211700      7.396392
  H      -6.157713      0.106912      8.556590
  H      -4.535181      1.657832      9.663672
  H      -7.524837      7.125066      7.405186
  H      -8.599799      5.745376      7.083326
  H      -8.268795      4.917610      4.832744
  H      -6.704761      3.793391      3.237783
  H      -4.840869      6.026261      7.239463
  H      -8.622658      3.456102      7.479210
  H      -2.307015     -4.104011      8.228773
  H      -3.560437     -5.316487      7.917581
  H      -1.849525     -5.717309      7.599130
  H      -1.497876     -5.735542      5.464028
  H      -0.216636     -5.754048      3.554822
  H      -0.078977     -5.343020      1.096637
  H      -2.864228     -2.044647     -0.397811
  H      -4.628773     -1.860837     -0.658688
  H      -5.780710      0.069714      0.192174
  H      -5.777914      2.110870      1.653170
  H      -1.860290     -0.919088      1.753266
  H      -3.956442     -3.599916      3.679666
  H      -6.746900     -6.818141     13.769288
  H      -5.025951     -6.403518     13.789116
  H      -6.244893     -5.128567     13.477356
  H      -6.551462     -4.676849     11.389786
  H      -5.814304     -7.665638      9.294772
  H      -5.942415     -7.543117      6.794421
  H      -7.466357     -3.168226      4.880124
  H      -5.742989     -3.216203      5.219168
  H      -8.416352     -1.086127      4.011459
  H      -8.058562      1.338831      3.499153
  H      -4.631802     -1.052488      6.061260
  H      -6.822819     -3.471448      9.475130
  N      -2.219313      3.893505      2.844216
  N      -1.512203      4.215456      1.874635
  H      -1.509826      5.240684      1.716101
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112073473192
  N      -3.171455      4.643673      5.415570
  Mo     -3.173617      2.994842      4.097285
  N      -4.161383      1.589338      5.464932
  C      -3.197860      0.954415      6.345413
  C      -2.217470      2.010869      6.802220
  N      -1.532472      2.679600      5.641443
  C      -1.016472      4.015921      6.079015
  C      -2.197498      4.921715      6.428387
  C      -0.406061      1.802180      5.136562
  C      -0.675936      1.304234      3.711367
  N      -2.104750      1.246751      3.599128
  H      -1.860008      5.974725      6.408973
  H      -2.573433      4.732857      7.452918
  H      -0.468605      4.435079      5.225090
  H      -0.320738      3.894970      6.926839
  H      -0.192823      0.321264      3.561264
  H      -0.246790      2.007504      2.973922
  H      -0.322027      0.949500      5.822774
  H       0.533213      2.368557      5.187398
  H      -3.682047      0.540661      7.250013
  H      -2.665322      0.113398      5.855712
  H      -2.780549      2.777034      7.346435
  H      -1.448324      1.599492      7.476936
  C     -10.300570     -0.245791      6.402400
  C      -9.573182      1.014899      6.823189
  O     -10.069843      2.131401      6.650707
  N      -8.361027      0.795042      7.428464
  C      -7.491545      1.735135      7.995300
  C      -6.325359      1.246047      8.611091
  C      -5.426642      2.117011      9.216559
  C      -5.697637      3.479327      9.223688
  F      -4.776609      4.309878      9.781813
  C      -6.838262      4.005498      8.608360
  C      -7.100795      5.482069      8.583754
  O      -6.915668      6.185570      9.566061
  C      -7.559526      6.074436      7.246257
  C      -6.669085      5.583113      6.131687
  C      -7.196741      4.969722      4.981111
  C      -6.333168      4.326381      4.099086
  N      -5.011240      4.304393      4.292125
  C      -4.478416      4.934144      5.393136
  C      -5.288924      5.614546      6.319171
  C      -7.724778      3.117612      7.980308
  C      -2.604149     -4.908261      7.580377
  C      -2.813383     -4.340250      6.193446
  O      -3.553781     -3.378071      5.989683
  N      -2.125929     -4.989612      5.193828
  C      -2.095124     -4.697876      3.815233
  C      -1.001991     -5.185450      3.077007
  C      -0.913725     -4.960464      1.708714
  C      -1.912680     -4.226704      1.080401
  F      -1.814205     -4.049705     -0.265034
  C      -3.017961     -3.728997      1.776937
  C      -4.155057     -2.989801      1.126401
  O      -5.303528     -3.206949      1.483176
  C      -3.840619     -1.888483      0.111522
  C      -3.824304     -0.585712      0.881106
  C      -4.941155      0.270138      0.851845
  C      -4.952971      1.397963      1.665909
  N      -3.943896      1.666873      2.497512
  C      -2.859200      0.829515      2.563511
  C      -2.746690     -0.284644      1.713544
  C      -3.102518     -3.986048      3.155478
  C      -5.976890     -6.248576     13.258495
  C      -5.870415     -6.608509     11.790885
  O      -5.473502     -7.711024     11.417031
  N      -6.266439     -5.607883     10.928801
  C      -6.304275     -5.617226      9.524299
  C      -6.050590     -6.765304      8.749222
  C      -6.115259     -6.682419      7.360851
  C      -6.415613     -5.474853      6.743286
  F      -6.477680     -5.467865      5.388149
  C      -6.671907     -4.309762      7.481469
  C      -6.970554     -2.953664      6.913706
  O      -7.432260     -2.087812      7.658047
  C      -6.667736     -2.687950      5.454636
  C      -6.546879     -1.230660      5.107347
  C      -7.527271     -0.574473      4.354939
  C      -7.314799      0.773509      4.065194
  N      -6.241074      1.467098      4.434914
  C      -5.264610      0.844580      5.153377
  C      -5.420485     -0.522039      5.517366
  C      -6.617361     -4.418301      8.878407
  H     -10.611425     -0.140521      5.355103
  H      -9.700910     -1.156545      6.517316
  H     -11.211620     -0.335352      7.012015
  H      -8.025250     -0.174203      7.440361
  H      -6.121699      0.173893      8.595472
  H      -4.509331      1.751374      9.679216
  H      -7.527581      7.167549      7.358344
  H      -8.604810      5.785933      7.053029
  H      -8.272286      4.935341      4.810634
  H      -6.708616      3.791987      3.228281
  H      -4.845670      6.049659      7.216250
  H      -8.615471      3.489253      7.481244
  H      -2.332008     -4.087833      8.257188
  H      -3.558106     -5.324649      7.934404
  H      -1.837543     -5.692096      7.631704
  H      -1.488347     -5.721443      5.493766
  H      -0.214539     -5.748953      3.582373
  H      -0.082213     -5.350760      1.121887
  H      -2.875872     -2.060276     -0.378846
  H      -4.640659     -1.879865     -0.639706
  H      -5.794131      0.050985      0.211214
  H      -5.790501      2.095240      1.668747
  H      -1.871610     -0.933214      1.769682
  H      -3.961191     -3.606837      3.701943
  H      -6.739520     -6.891005     13.721103
  H      -5.018787     -6.474654     13.744364
  H      -6.238629     -5.198646     13.442685
  H      -6.550665     -4.732207     11.358841
  H      -5.806714     -7.703006      9.241143
  H      -5.936094     -7.562074      6.741945
  H      -7.459296     -3.176135      4.860134
  H      -5.737200     -3.215809      5.205484
  H      -8.419653     -1.093617      4.004048
  H      -8.066248      1.331933      3.492566
  H      -4.639379     -1.050313      6.062763
  H      -6.823034     -3.512372      9.453206
  N      -2.221277      3.881751      2.842010
  N      -1.511368      4.197025      1.872285
  H      -1.504759      5.221588      1.709636
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.111930211165
  N      -3.155320      4.638772      5.429152
  Mo     -3.157088      2.991275      4.108345
  N      -4.162191      1.590220      5.466531
  C      -3.209208      0.949529      6.354334
  C      -2.225279      1.999195      6.818554
  N      -1.528561      2.665126      5.663347
  C      -1.009069      3.997750      6.107296
  C      -2.188194      4.907963      6.450902
  C      -0.402777      1.783304      5.163105
  C      -0.667483      1.286486      3.736358
  N      -2.095885      1.237525      3.616733
  H      -1.845703      5.959425      6.438979
  H      -2.573334      4.716298      7.471565
  H      -0.453815      4.416429      5.257898
  H      -0.319653      3.871402      6.959455
  H      -0.189892      0.300398      3.589162
  H      -0.229907      1.986679      3.000905
  H      -0.324602      0.930410      5.849903
  H       0.538006      2.346780      5.217517
  H      -3.702676      0.539375      7.255634
  H      -2.678412      0.105298      5.869236
  H      -2.787546      2.768380      7.359511
  H      -1.463355      1.582641      7.498228
  C     -10.374732     -0.230284      6.379891
  C      -9.639004      1.025631      6.800804
  O     -10.127760      2.145205      6.625614
  N      -8.427038      0.796313      7.403443
  C      -7.545521      1.727226      7.967995
  C      -6.380650      1.223021      8.573148
  C      -5.468036      2.080945      9.175304
  C      -5.724147      3.446199      9.191367
  F      -4.789854      4.264015      9.746053
  C      -6.863110      3.988226      8.586989
  C      -7.112871      5.468228      8.574527
  O      -6.907179      6.163529      9.558605
  C      -7.548727      6.079711      7.237162
  C      -6.653236      5.590439      6.125518
  C      -7.175867      4.985994      4.967762
  C      -6.309665      4.340517      4.089962
  N      -4.989203      4.310898      4.292626
  C      -4.460761      4.934337      5.399290
  C      -5.274303      5.615272      6.322038
  C      -7.763753      3.112610      7.960475
  C      -2.669077     -4.881540      7.630007
  C      -2.863600     -4.321944      6.237281
  O      -3.583657     -3.347130      6.022210
  N      -2.183259     -4.991987      5.246311
  C      -2.135533     -4.706748      3.866752
  C      -1.039392     -5.206493      3.141511
  C      -0.936976     -4.989987      1.772864
  C      -1.924982     -4.252479      1.131327
  F      -1.814086     -4.088044     -0.214749
  C      -3.032212     -3.741216      1.815430
  C      -4.160296     -2.998687      1.151641
  O      -5.312619     -3.211986      1.497792
  C      -3.834263     -1.902337      0.134822
  C      -3.815627     -0.597597      0.900497
  C      -4.929763      0.261570      0.865105
  C      -4.942254      1.389750      1.678425
  N      -3.934704      1.657852      2.512393
  C      -2.849944      0.819995      2.580539
  C      -2.739171     -0.297273      1.734587
  C      -3.131185     -3.990600      3.194556
  C      -5.778442     -6.231927     13.198185
  C      -5.738061     -6.598789     11.729106
  O      -5.361279     -7.704415     11.343727
  N      -6.151551     -5.594546     10.879458
  C      -6.237760     -5.604087      9.476980
  C      -6.015848     -6.753476      8.694096
  C      -6.128088     -6.670651      7.308845
  C      -6.443667     -5.461677      6.701476
  F      -6.553180     -5.455990      5.349370
  C      -6.669736     -4.295007      7.447686
  C      -6.980926     -2.937797      6.889798
  O      -7.401052     -2.064928      7.650954
  C      -6.702912     -2.665336      5.427847
  C      -6.571384     -1.207546      5.090872
  C      -7.548371     -0.536817      4.346602
  C      -7.320626      0.809077      4.059043
  N      -6.239001      1.489830      4.429956
  C      -5.269389      0.855094      5.146807
  C      -5.437792     -0.512190      5.503153
  C      -6.567598     -4.403949      8.841973
  H     -10.684170     -0.123371      5.332281
  H      -9.780847     -1.144915      6.495500
  H     -11.286716     -0.313510      6.988816
  H      -8.100988     -0.175603      7.416183
  H      -6.188833      0.148733      8.550824
  H      -4.551539      1.702584      9.628744
  H      -7.505384      7.171406      7.359127
  H      -8.595304      5.805834      7.031137
  H      -8.250370      4.957115      4.789809
  H      -6.682029      3.810866      3.214845
  H      -4.835085      6.044688      7.223877
  H      -8.653834      3.495912      7.470507
  H      -2.344214     -4.067113      8.291132
  H      -3.639368     -5.240881      8.001294
  H      -1.943247     -5.703236      7.683181
  H      -1.557589     -5.730180      5.555643
  H      -0.260885     -5.773421      3.656803
  H      -0.103794     -5.390501      1.195354
  H      -2.868849     -2.080887     -0.351000
  H      -4.631304     -1.891443     -0.619636
  H      -5.781284      0.043569      0.222130
  H      -5.777821      2.089533      1.676790
  H      -1.865971     -0.947946      1.794696
  H      -3.993093     -3.603154      3.730844
  H      -6.517072     -6.875550     13.696729
  H      -4.798961     -6.452960     13.642070
  H      -6.035776     -5.182272     13.390056
  H      -6.412943     -4.715969     11.318071
  H      -5.760038     -7.692257      9.177732
  H      -5.974436     -7.551168      6.684290
  H      -7.512008     -3.138699      4.844920
  H      -5.783412     -3.201925      5.156351
  H      -8.447176     -1.045445      3.996337
  H      -8.067114      1.378083      3.490467
  H      -4.662520     -1.051018      6.046614
  H      -6.748663     -3.496880      9.423213
  N      -2.190308      3.875515      2.862021
  N      -1.471076      4.189943      1.899169
  H      -1.463280      5.214299      1.735335
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112087952620
  N      -3.166675      4.643020      5.417907
  Mo     -3.169791      2.995119      4.097807
  N      -4.161399      1.590196      5.462646
  C      -3.200485      0.953065      6.344292
  C      -2.218605      2.007238      6.803037
  N      -1.531098      2.675926      5.643754
  C      -1.013712      4.010931      6.083538
  C      -2.193887      4.917773      6.432768
  C      -0.405258      1.797558      5.138912
  C      -0.674521      1.300741      3.713186
  N      -2.103252      1.246096      3.599415
  H      -1.855032      5.970378      6.416204
  H      -2.571724      4.727227      7.456306
  H      -0.464535      4.430528      5.230659
  H      -0.319042      3.887906      6.931927
  H      -0.193315      0.316839      3.563097
  H      -0.243101      2.003405      2.976470
  H      -0.322443      0.944485      5.824854
  H       0.534426      2.363177      5.190354
  H      -3.686839      0.540044      7.248095
  H      -2.668835      0.111195      5.855258
  H      -2.781101      2.773911      7.347153
  H      -1.451009      1.593991      7.478368
  C     -10.315330     -0.246132      6.393126
  C      -9.584823      1.012610      6.814690
  O     -10.079938      2.130178      6.644715
  N      -8.372341      0.789169      7.417938
  C      -7.499501      1.725966      7.985295
  C      -6.332880      1.231824      8.595956
  C      -5.430416      2.098066      9.202199
  C      -5.697920      3.461088      9.215237
  F      -4.773017      4.287283      9.773348
  C      -6.838661      3.992623      8.604810
  C      -7.097717      5.470270      8.585970
  O      -6.911369      6.169306      9.571236
  C      -7.554386      6.069589      7.250628
  C      -6.663817      5.582943      6.134123
  C      -7.191303      4.973324      4.981399
  C      -6.327799      4.331154      4.098491
  N      -5.006035      4.307287      4.292675
  C      -4.473300      4.934415      5.395197
  C      -5.283751      5.613833      6.321921
  C      -7.729384      3.109160      7.975904
  C      -2.623588     -4.883387      7.606734
  C      -2.830630     -4.322321      6.216510
  O      -3.561148     -3.353842      6.007552
  N      -2.148047     -4.982651      5.220635
  C      -2.111110     -4.695085      3.841241
  C      -1.016252     -5.186665      3.108359
  C      -0.923018     -4.966022      1.739687
  C      -1.919004     -4.232908      1.105682
  F      -1.815877     -4.061478     -0.240127
  C      -3.025803     -3.731131      1.797020
  C      -4.160634     -2.992685      1.141079
  O      -5.310314     -3.210034      1.493737
  C      -3.843612     -1.896483      0.121507
  C      -3.824920     -0.590906      0.885969
  C      -4.940876      0.265986      0.854095
  C      -4.951891      1.395728      1.665374
  N      -3.942725      1.665670      2.496668
  C      -2.858328      0.827792      2.564480
  C      -2.746873     -0.288478      1.717243
  C      -3.115154     -3.983826      3.176109
  C      -5.927785     -6.247231     13.237223
  C      -5.838773     -6.608189     11.768759
  O      -5.447676     -7.711569     11.391308
  N      -6.237429     -5.605421     10.910377
  C      -6.286693     -5.613421      9.506161
  C      -6.038698     -6.760659      8.727973
  C      -6.114258     -6.676392      7.340278
  C      -6.419747     -5.468220      6.726331
  F      -6.492020     -5.459973      5.371730
  C      -6.670796     -4.303899      7.467678
  C      -6.973463     -2.947677      6.903104
  O      -7.425007     -2.080364      7.652355
  C      -6.679320     -2.679856      5.442884
  C      -6.554691     -1.222469      5.098773
  C      -7.533057     -0.561786      4.347509
  C      -7.315965      0.785718      4.059452
  N      -6.240191      1.475255      4.430874
  C      -5.266228      0.848762      5.149130
  C      -5.426225     -0.518163      5.510326
  C      -6.605114     -4.413923      8.864043
  H     -10.625242     -0.139720      5.345655
  H      -9.717861     -1.158387      6.507928
  H     -11.227018     -0.333533      7.002038
  H      -8.039293     -0.180921      7.428964
  H      -6.132162      0.159154      8.575755
  H      -4.512844      1.728138      9.660759
  H      -7.521592      7.162186      7.367402
  H      -8.599831      5.783022      7.055439
  H      -8.266808      4.939459      4.810551
  H      -6.703335      3.798854      3.226426
  H      -4.840725      6.046323      7.220387
  H      -8.620364      3.484937      7.480723
  H      -2.302809     -4.068229      8.268823
  H      -3.588603     -5.252856      7.981649
  H      -1.890438     -5.698902      7.653845
  H      -1.515171     -5.716815      5.524902
  H      -0.231234     -5.749691      3.618026
  H      -0.090260     -5.359397      1.156694
  H      -2.879550     -2.072493     -0.368513
  H      -4.644096     -1.889060     -0.629282
  H      -5.794244      0.045748      0.214349
  H      -5.788932      2.093614      1.666431
  H      -1.872632     -0.937948      1.775551
  H      -3.975683     -3.602380      3.718334
  H      -6.680526     -6.893999     13.709875
  H      -4.962328     -6.467597     13.711102
  H      -6.193257     -5.198746     13.424270
  H      -6.516255     -4.729433     11.343359
  H      -5.791022     -7.698825      9.217076
  H      -5.939553     -7.555261      6.718974
  H      -7.477299     -3.162846      4.852640
  H      -5.752720     -3.211023      5.185761
  H      -8.426910     -1.077749      3.995686
  H      -8.065392      1.347635      3.487622
  H      -4.647230     -1.050046      6.055243
  H      -6.805992     -3.508521      9.441367
  N      -2.214825      3.882845      2.844846
  N      -1.503275      4.199927      1.877029
  H      -1.498750      5.224497      1.714338
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112079392255
  N      -3.168353      4.644583      5.417707
  Mo     -3.168499      2.995978      4.099215
  N      -4.159559      1.591243      5.465116
  C      -3.198055      0.955584      6.347237
  C      -2.217971      2.011459      6.806006
  N      -1.530437      2.680088      5.646733
  C      -1.015030      4.016083      6.085761
  C      -2.196670      4.921924      6.432891
  C      -0.403247      1.802428      5.143762
  C      -0.670909      1.304122      3.718288
  N      -2.099563      1.247408      3.603424
  H      -1.859029      5.974901      6.414864
  H      -2.574944      4.732478      7.456468
  H      -0.465245      4.435383      5.233143
  H      -0.321220      3.894696      6.935093
  H      -0.188113      0.320853      3.569159
  H      -0.240069      2.007009      2.981468
  H      -0.320173      0.950055      5.830495
  H       0.535905      2.368901      5.195693
  H      -3.684029      0.542034      7.250975
  H      -2.664902      0.114477      5.858502
  H      -2.781713      2.777832      7.349286
  H      -1.450363      1.599531      7.482138
  C     -10.320827     -0.249093      6.405302
  C      -9.590125      1.011699      6.820272
  O     -10.084843      2.128503      6.644048
  N      -8.378376      0.791208      7.426093
  C      -7.506110      1.730781      7.989682
  C      -6.338876      1.239925      8.601935
  C      -5.437285      2.109209      9.205273
  C      -5.706301      3.471944      9.213801
  F      -4.782723      4.301149      9.769803
  C      -6.847555      4.000183      8.601519
  C      -7.108377      5.477484      8.578774
  O      -6.917958      6.179932      9.560783
  C      -7.560439      6.073538      7.240407
  C      -6.667510      5.582992      6.127374
  C      -7.192698      4.971343      4.974679
  C      -6.327345      4.328498      4.094097
  N      -5.005784      4.306326      4.290007
  C      -4.475284      4.934932      5.392794
  C      -5.287777      5.614280      6.317785
  C      -7.737262      3.113772      7.975551
  C      -2.627610     -4.935139      7.579286
  C      -2.829721     -4.360279      6.194153
  O      -3.575920     -3.402499      5.990601
  N      -2.132563     -5.000654      5.195476
  C      -2.097143     -4.704733      3.817963
  C      -1.002275     -5.191996      3.082037
  C      -0.909656     -4.964731      1.714447
  C      -1.906201     -4.229076      1.084410
  F      -1.804354     -4.051497     -0.260715
  C      -3.012563     -3.730770      1.778854
  C      -4.147658     -2.989902      1.126396
  O      -5.297123     -3.207664      1.479349
  C      -3.830321     -1.888009      0.112981
  C      -3.815261     -0.585739      0.883309
  C      -4.931590      0.270701      0.851314
  C      -4.944556      1.398778      1.664969
  N      -3.936879      1.667628      2.498370
  C      -2.852619      0.829709      2.566927
  C      -2.739168     -0.285016      1.717820
  C      -3.101426     -3.989931      3.156717
  C      -5.925975     -6.239978     13.251871
  C      -5.838813     -6.601553     11.783410
  O      -5.451842     -7.706324     11.405818
  N      -6.239381     -5.599321     10.925244
  C      -6.292777     -5.608886      9.521228
  C      -6.054485     -6.758687      8.743779
  C      -6.134354     -6.675909      7.356179
  C      -6.434748     -5.466824      6.741565
  F      -6.512604     -5.460261      5.387302
  C      -6.676042     -4.299925      7.482220
  C      -6.973314     -2.942422      6.917184
  O      -7.421378     -2.073295      7.666321
  C      -6.680874     -2.677097      5.456209
  C      -6.555550     -1.220231      5.109887
  C      -7.535784     -0.559462      4.361257
  C      -7.318037      0.787417      4.070542
  N      -6.240362      1.476242      4.437566
  C      -5.264821      0.849684      5.153715
  C      -5.425091     -0.516576      5.517142
  C      -6.606215     -4.408394      8.878471
  H     -10.635708     -0.146000      5.359029
  H      -9.721674     -1.160235      6.520148
  H     -11.229498     -0.336197      7.018815
  H      -8.045208     -0.178790      7.441968
  H      -6.136798      0.167420      8.585078
  H      -4.519355      1.741651      9.665055
  H      -7.526867      7.166435      7.354211
  H      -8.605634      5.787631      7.043156
  H      -8.267868      4.937146      4.801825
  H      -6.700961      3.795107      3.221880
  H      -4.846348      6.048541      7.216188
  H      -8.628747      3.486715      7.479202
  H      -2.398414     -4.112476      8.269003
  H      -3.573339     -5.388056      7.910440
  H      -1.835511     -5.692583      7.638779
  H      -1.492431     -5.730064      5.495733
  H      -0.217221     -5.757894      3.588475
  H      -0.077171     -5.355394      1.129244
  H      -2.864739     -2.059996     -0.375483
  H      -4.628727     -1.878403     -0.639982
  H      -5.783253      0.051921      0.208807
  H      -5.781572      2.096689      1.665507
  H      -1.864346     -0.933777      1.775615
  H      -3.961249     -3.610631      3.701355
  H      -6.683960     -6.880640     13.724479
  H      -4.962360     -6.467449     13.726053
  H      -6.183601     -5.189424     13.438400
  H      -6.514109     -4.721935     11.357994
  H      -5.810477     -7.697633      9.233197
  H      -5.967252     -7.556784      6.735637
  H      -7.479659     -3.160501      4.867459
  H      -5.755013     -3.209439      5.199302
  H      -8.431557     -1.074600      4.013164
  H      -8.068671      1.349276      3.500233
  H      -4.645062     -1.048494      6.060516
  H      -6.799984     -3.501107      9.455235
  N      -2.213185      3.881942      2.845666
  N      -1.501082      4.196425      1.877288
  H      -1.492616      5.221034      1.715067
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112086522657
  N      -3.165648      4.637114      5.421669
  Mo     -3.167860      2.991223      4.099535
  N      -4.161188      1.584682      5.461972
  C      -3.200801      0.945910      6.343034
  C      -2.219492      1.999520      6.804469
  N      -1.530708      2.669714      5.646810
  C      -1.013402      4.004051      6.088735
  C      -2.193692      4.910975      6.437532
  C      -0.404631      1.791609      5.142179
  C      -0.672628      1.297042      3.715440
  N      -2.101279      1.242245      3.600630
  H      -1.854317      5.963439      6.421485
  H      -2.572397      4.720265      7.460699
  H      -0.462842      4.424277      5.237072
  H      -0.319868      3.879876      6.937894
  H      -0.190868      0.313592      3.564155
  H      -0.241009      2.001168      2.980239
  H      -0.323114      0.937386      5.826814
  H       0.535431      2.356403      5.195950
  H      -3.687591      0.530846      7.245636
  H      -2.668702      0.105131      5.852504
  H      -2.782512      2.765395      7.349180
  H      -1.452585      1.585204      7.479942
  C     -10.319667     -0.242366      6.391014
  C      -9.587814      1.015779      6.811831
  O     -10.080342      2.134006      6.638522
  N      -8.377139      0.791606      7.418364
  C      -7.504751      1.728474      7.986102
  C      -6.339360      1.234900      8.599870
  C      -5.438248      2.101848      9.207482
  C      -5.705753      3.464849      9.218299
  F      -4.782711      4.291821      9.778536
  C      -6.844888      3.995615      8.604267
  C      -7.103333      5.473204      8.583207
  O      -6.916539      6.173633      9.567339
  C      -7.555689      6.070869      7.245774
  C      -6.663303      5.580650      6.132162
  C      -7.189289      4.971771      4.978396
  C      -6.324796      4.329122      4.096797
  N      -5.003336      4.304184      4.292928
  C      -4.472043      4.929854      5.396996
  C      -5.283547      5.609102      6.322953
  C      -7.734216      3.111697      7.974521
  C      -2.627377     -4.888114      7.593399
  C      -2.830000     -4.323365      6.204175
  O      -3.571907     -3.363624      5.994390
  N      -2.135768     -4.973084      5.209563
  C      -2.101672     -4.687315      3.829869
  C      -1.006880     -5.178571      3.096484
  C      -0.915116     -4.959646      1.727457
  C      -1.912416     -4.228632      1.093276
  F      -1.810645     -4.058599     -0.252831
  C      -3.019343     -3.727564      1.784866
  C      -4.155283     -2.991377      1.128711
  O      -5.304441     -3.208213      1.483394
  C      -3.839224     -1.891301      0.113019
  C      -3.821541     -0.588161      0.881879
  C      -4.937742      0.268539      0.852360
  C      -4.949051      1.396160      1.666701
  N      -3.939821      1.664373      2.498376
  C      -2.855477      0.826375      2.564294
  C      -2.743783     -0.287858      1.714370
  C      -3.107181     -3.978149      3.164395
  C      -5.915380     -6.239122     13.246042
  C      -5.829839     -6.601378     11.777646
  O      -5.440891     -7.705479     11.400093
  N      -6.232931     -5.600193     10.919494
  C      -6.287992     -5.610629      9.515539
  C      -6.047613     -6.760178      8.738428
  C      -6.128987     -6.678211      7.350879
  C      -6.432988     -5.470195      6.735984
  F      -6.511485     -5.464209      5.381748
  C      -6.676664     -4.303641      7.476269
  C      -6.977365     -2.946940      6.911028
  O      -7.423203     -2.077654      7.661242
  C      -6.686039     -2.681596      5.449741
  C      -6.558738     -1.224856      5.102967
  C      -7.537258     -0.563556      4.352604
  C      -7.318091      0.783162      4.062006
  N      -6.240588      1.471358      4.430768
  C      -5.266625      0.844198      5.148534
  C      -5.428138     -0.522083      5.511333
  C      -6.605125     -4.411238      8.872497
  H     -10.630351     -0.135976      5.343804
  H      -9.723007     -1.155141      6.505692
  H     -11.230877     -0.328911      7.000827
  H      -8.045332     -0.178942      7.431857
  H      -6.138569      0.162179      8.581122
  H      -4.521824      1.732372      9.668820
  H      -7.521483      7.163600      7.360922
  H      -8.601094      5.785681      7.048416
  H      -8.264478      4.939782      4.805243
  H      -6.699124      3.798034      3.223484
  H      -4.841593      6.041106      7.222178
  H      -8.624051      3.486965      7.476767
  H      -2.371255     -4.064182      8.272136
  H      -3.580021     -5.315024      7.938638
  H      -1.852476     -5.663207      7.652542
  H      -1.497191     -5.702023      5.514387
  H      -0.220951     -5.740244      3.606250
  H      -0.082365     -5.352980      1.144424
  H      -2.874631     -2.064567     -0.377043
  H      -4.639174     -1.882117     -0.638274
  H      -5.790845      0.049925      0.211709
  H      -5.786139      2.093988      1.669516
  H      -1.869309     -0.937205      1.770785
  H      -3.967158     -3.596400      3.707061
  H      -6.669674     -6.882374     13.720933
  H      -4.949697     -6.462534     13.718041
  H      -6.176327     -5.189380     13.432427
  H      -6.508938     -4.723180     11.352175
  H      -5.800870     -7.698269      9.228146
  H      -5.960126     -7.558931      6.730587
  H      -7.485837     -3.164134      4.861702
  H      -5.761062     -3.215111      5.192123
  H      -8.432933     -1.078077      4.003322
  H      -8.067441      1.345448      3.490413
  H      -4.649141     -1.054349      6.055881
  H      -6.800533     -3.504158      9.449043
  N      -2.211059      3.879174      2.848350
  N      -1.498373      4.195764      1.881128
  H      -1.489535      5.220748      1.721258
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112077508598
  N      -3.167264      4.643151      5.415300
  Mo     -3.170554      2.993880      4.096474
  N      -4.165992      1.591003      5.460610
  C      -3.207270      0.953078      6.343945
  C      -2.224920      2.006332      6.803869
  N      -1.534726      2.673802      5.645492
  C      -1.016543      4.008378      6.085532
  C      -2.196194      4.916838      6.432114
  C      -0.408960      1.794060      5.142875
  C      -0.676676      1.296237      3.717233
  N      -2.105242      1.243555      3.601020
  H      -1.856056      5.969027      6.416276
  H      -2.576434      4.726804      7.454867
  H      -0.465466      4.426957      5.233371
  H      -0.323526      3.884913      6.935201
  H      -0.196718      0.311502      3.568646
  H      -0.242972      1.997609      2.980613
  H      -0.327535      0.941715      5.829914
  H       0.530962      2.359232      5.194728
  H      -3.695564      0.540920      7.247110
  H      -2.675665      0.110421      5.856243
  H      -2.787598      2.773818      7.346659
  H      -1.458909      1.592554      7.480682
  C     -10.302804     -0.249650      6.404605
  C      -9.574027      1.011989      6.820700
  O     -10.071203      2.127989      6.646502
  N      -8.360522      0.792887      7.423387
  C      -7.488964      1.733338      7.986755
  C      -6.319329      1.243733      8.595387
  C      -5.418718      2.113439      9.199461
  C      -5.690786      3.475587      9.211788
  F      -4.767598      4.305577      9.767110
  C      -6.833935      4.002784      8.602272
  C      -7.096860      5.479799      8.579926
  O      -6.915629      6.181382      9.564325
  C      -7.555248      6.074152      7.243021
  C      -6.664064      5.586680      6.127390
  C      -7.191090      4.976512      4.974714
  C      -6.327371      4.333271      4.092815
  N      -5.005743      4.308557      4.288078
  C      -4.473521      4.935798      5.390757
  C      -5.284159      5.616890      6.316075
  C      -7.723221      3.115796      7.976106
  C      -2.645121     -4.869573      7.628177
  C      -2.849316     -4.313239      6.235613
  O      -3.580706     -3.346627      6.021353
  N      -2.160901     -4.974236      5.244208
  C      -2.119233     -4.690234      3.864205
  C      -1.020193     -5.180814      3.136902
  C      -0.921995     -4.963155      1.768119
  C      -1.917534     -4.234305      1.128314
  F      -1.809291     -4.065844     -0.217475
  C      -3.028301     -3.733698      1.814040
  C      -4.162291     -2.998882      1.152173
  O      -5.313015     -3.219688      1.499151
  C      -3.843805     -1.906302      0.129253
  C      -3.824762     -0.598512      0.889830
  C      -4.940179      0.258952      0.854389
  C      -4.951587      1.390669      1.662873
  N      -3.943367      1.662018      2.494953
  C      -2.859462      0.823641      2.566080
  C      -2.747534     -0.294577      1.721515
  C      -3.122468     -3.983267      3.193409
  C      -5.892791     -6.267952     13.213029
  C      -5.820365     -6.626301     11.743055
  O      -5.436389     -7.730112     11.359569
  N      -6.219760     -5.618852     10.890552
  C      -6.279450     -5.622266      9.486687
  C      -6.040619     -6.767836      8.703192
  C      -6.125722     -6.678929      7.316343
  C      -6.431865     -5.467846      6.708419
  F      -6.513556     -5.455081      5.354446
  C      -6.674240     -4.305114      7.455210
  C      -6.976749     -2.946689      6.896587
  O      -7.421167     -2.080213      7.651300
  C      -6.691037     -2.675135      5.435499
  C      -6.564153     -1.217385      5.093999
  C      -7.540846     -0.554367      4.342531
  C      -7.321059      0.792766      4.055177
  N      -6.244170      1.480012      4.427650
  C      -5.272019      0.851580      5.146543
  C      -5.434727     -0.515328      5.506905
  C      -6.598752     -4.419783      8.850692
  H     -10.614491     -0.147443      5.357257
  H      -9.703247     -1.160267      6.521601
  H     -11.213418     -0.336688      7.015160
  H      -8.025641     -0.176557      7.437625
  H      -6.115349      0.171617      8.575763
  H      -4.499112      1.746992      9.656784
  H      -7.525501      7.167203      7.356340
  H      -8.600002      5.784158      7.049030
  H      -8.266500      4.942827      4.803230
  H      -6.702732      3.800823      3.220765
  H      -4.841524      6.049519      7.214666
  H      -8.616024      3.488328      7.481808
  H      -2.326700     -4.051744      8.288094
  H      -3.610684     -5.238855      8.001996
  H      -1.910820     -5.683846      7.679266
  H      -1.525951     -5.704732      5.553113
  H      -0.235569     -5.740384      3.650976
  H      -0.085821     -5.355508      1.189348
  H      -2.879713     -2.084820     -0.359800
  H      -4.644079     -1.900457     -0.621779
  H      -5.793022      0.037545      0.214346
  H      -5.788223      2.089038      1.661030
  H      -1.873809     -0.944447      1.782706
  H      -3.986251     -3.602790      3.731238
  H      -6.638210     -6.917807     13.692965
  H      -4.921434     -6.486844     13.675492
  H      -6.158845     -5.220571     13.405306
  H      -6.491559     -4.742973     11.328228
  H      -5.792572     -7.708339      9.187602
  H      -5.958109     -7.556290      6.690964
  H      -7.494369     -3.153879      4.849006
  H      -5.767823     -3.208520      5.170812
  H      -8.435341     -1.068652      3.989906
  H      -8.069009      1.356499      3.483221
  H      -4.657314     -1.049104      6.052237
  H      -6.792384     -3.515542      9.432300
  N      -2.213046      3.879879      2.844092
  N      -1.499857      4.196398      1.877358
  H      -1.494756      5.220902      1.714248
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112092068580
  N      -3.166542      4.640967      5.418332
  Mo     -3.169134      2.993224      4.098218
  N      -4.162311      1.588460      5.462355
  C      -3.202141      0.951075      6.344632
  C      -2.220601      2.005145      6.804388
  N      -1.531787      2.673604      5.645764
  C      -1.014407      4.008382      6.086119
  C      -2.194692      4.915562      6.434115
  C      -0.405776      1.794860      5.141947
  C      -0.673952      1.298405      3.715907
  N      -2.102589      1.243940      3.600991
  H      -1.855456      5.968052      6.417601
  H      -2.573559      4.725361      7.457329
  H      -0.464095      4.427781      5.233880
  H      -0.320755      3.885088      6.935299
  H      -0.192613      0.314570      3.565806
  H      -0.241995      2.001381      2.979804
  H      -0.323855      0.941667      5.827850
  H       0.534117      2.360044      5.194430
  H      -3.689149      0.537686      7.247901
  H      -2.670038      0.109410      5.855762
  H      -2.783556      2.771925      7.347913
  H      -1.453754      1.591759      7.480498
  C     -10.314393     -0.245872      6.396473
  C      -9.583936      1.014041      6.814569
  O     -10.078522      2.131169      6.640100
  N      -8.372401      0.792311      7.420326
  C      -7.500455      1.730729      7.986373
  C      -6.333417      1.238590      8.597996
  C      -5.432310      2.106458      9.204079
  C      -5.701422      3.469162      9.215577
  F      -4.778124      4.297196      9.773753
  C      -6.842116      3.998743      8.603469
  C      -7.102049      5.476278      8.581887
  O      -6.916130      6.177238      9.565816
  C      -7.555778      6.073060      7.244425
  C      -6.663943      5.583714      6.130023
  C      -7.190448      4.973980      4.976906
  C      -6.326333      4.330891      4.095282
  N      -5.004753      4.306457      4.290787
  C      -4.472981      4.933254      5.393969
  C      -5.284092      5.613285      6.319645
  C      -7.731634      3.113740      7.975186
  C      -2.631380     -4.897989      7.599553
  C      -2.834878     -4.332205      6.210828
  O      -3.576509     -3.372162      6.001704
  N      -2.139734     -4.980610      5.215940
  C      -2.103452     -4.691953      3.836891
  C      -1.006491     -5.179695      3.104434
  C      -0.912941     -4.958107      1.735972
  C      -1.910742     -4.227857      1.101544
  F      -1.807144     -4.055367     -0.244115
  C      -3.019489     -3.729797      1.792385
  C      -4.155747     -2.993992      1.136013
  O      -5.305140     -3.214317      1.487683
  C      -3.840361     -1.895423      0.118506
  C      -3.822745     -0.591184      0.885366
  C      -4.939002      0.265386      0.854161
  C      -4.950459      1.394467      1.666412
  N      -3.941383      1.664129      2.497888
  C      -2.857004      0.826189      2.565486
  C      -2.745094     -0.289401      1.717400
  C      -3.109121     -3.983284      3.171299
  C      -5.913200     -6.248616     13.238757
  C      -5.831676     -6.609603     11.769851
  O      -5.445750     -7.714158     11.390501
  N      -6.231773     -5.605760     10.913413
  C      -6.287647     -5.613686      9.509440
  C      -6.049033     -6.762221      8.730261
  C      -6.130738     -6.677726      7.342894
  C      -6.433328     -5.468182      6.730236
  F      -6.512361     -5.459792      5.376061
  C      -6.675205     -4.302563      7.472640
  C      -6.974541     -2.944884      6.909513
  O      -7.420345     -2.076294      7.660720
  C      -6.686433     -2.678246      5.447928
  C      -6.559570     -1.221330      5.102419
  C      -7.537449     -0.560040      4.351105
  C      -7.318203      0.786646      4.060759
  N      -6.241084      1.474891      4.430587
  C      -5.267880      0.847945      5.149494
  C      -5.429661     -0.518353      5.512301
  C      -6.603350     -4.412748      8.868654
  H     -10.626256     -0.141552      5.349407
  H      -9.716149     -1.157542      6.511936
  H     -11.224887     -0.332808      7.007270
  H      -8.039450     -0.177775      7.434852
  H      -6.131441      0.166097      8.578672
  H      -4.514630      1.737985      9.663636
  H      -7.522867      7.165913      7.358851
  H      -8.601021      5.786556      7.048101
  H      -8.265757      4.940987      4.804678
  H      -6.701136      3.798860      3.222732
  H      -4.841728      6.046012      7.218323
  H      -8.622562      3.488037      7.478825
  H      -2.363821     -4.076052      8.276372
  H      -3.586328     -5.315628      7.949547
  H      -1.863187     -5.680036      7.655041
  H      -1.500312     -5.708954      5.520515
  H      -0.220243     -5.740804      3.614332
  H      -0.078565     -5.348736      1.153446
  H      -2.876150     -2.069411     -0.371981
  H      -4.640917     -1.887433     -0.632172
  H      -5.792044      0.045639      0.213813
  H      -5.787544      2.092305      1.667716
  H      -1.870542     -0.938510      1.775056
  H      -3.970868     -3.604300      3.713269
  H      -6.664701     -6.894072     13.715104
  H      -4.945777     -6.470562     13.707905
  H      -6.175905     -5.199648     13.427016
  H      -6.505498     -4.728795     11.347668
  H      -5.803580     -7.701530      9.218277
  H      -5.963329     -7.557551      6.720936
  H      -7.488123     -3.159531      4.861379
  H      -5.762379     -3.212016      5.187152
  H      -8.432595     -1.074836      4.000877
  H      -8.067014      1.348951      3.488507
  H      -4.651237     -1.050770      6.057485
  H      -6.797173     -3.506374      9.446847
  N      -2.212863      3.880041      2.845723
  N      -1.500481      4.196323      1.878229
  H      -1.492945      5.221106      1.717002
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112088322434
  N      -3.166850      4.635988      5.420406
  Mo     -3.168642      2.988767      4.099359
  N      -4.164419      1.583934      5.461592
  C      -3.205804      0.944988      6.344305
  C      -2.224412      1.998215      6.806346
  N      -1.533698      2.667296      5.649222
  C      -1.016064      4.001555      6.090974
  C      -2.196152      4.909545      6.437587
  C      -0.407582      1.788033      5.146881
  C      -0.673441      1.293257      3.719924
  N      -2.101879      1.239656      3.602219
  H      -1.856103      5.961784      6.421899
  H      -2.576596      4.719342      7.460211
  H      -0.464261      4.420962      5.239702
  H      -0.323679      3.877403      6.941065
  H      -0.192251      0.309395      3.569524
  H      -0.239772      1.996877      2.985421
  H      -0.327938      0.934082      5.832097
  H       0.532756      2.352251      5.201851
  H      -3.694233      0.531028      7.246534
  H      -2.673604      0.103367      5.855293
  H      -2.787847      2.764743      7.349674
  H      -1.458648      1.583987      7.483170
  C     -10.311803     -0.247306      6.401025
  C      -9.581471      1.013289      6.817370
  O     -10.076137      2.130116      6.641266
  N      -8.370317      0.792771      7.424198
  C      -7.499515      1.732642      7.989476
  C      -6.332930      1.242598      8.603737
  C      -5.433459      2.112367      9.209618
  C      -5.703756      3.474858      9.218049
  F      -4.782353      4.304792      9.776548
  C      -6.844032      4.002224      8.603315
  C      -7.105618      5.479337      8.579270
  O      -6.920262      6.182151      9.561967
  C      -7.557269      6.073679      7.240160
  C      -6.664356      5.581957      6.127678
  C      -7.189954      4.972295      4.974116
  C      -6.325265      4.328562      4.093500
  N      -5.003948      4.303116      4.290521
  C      -4.473021      4.929336      5.394447
  C      -5.284713      5.610098      6.319139
  C      -7.731871      3.115363      7.975354
  C      -2.639860     -4.882525      7.599323
  C      -2.841388     -4.320387      6.208762
  O      -3.577368     -3.356683      5.996664
  N      -2.148482     -4.974656      5.216069
  C      -2.108158     -4.688022      3.836645
  C      -1.009713     -5.177666      3.107708
  C      -0.912475     -4.957851      1.739219
  C      -1.908091     -4.227710      1.101213
  F      -1.800746     -4.057186     -0.244404
  C      -3.018469     -3.728213      1.788369
  C      -4.153050     -2.993249      1.128128
  O      -5.303131     -3.211614      1.478803
  C      -3.834934     -1.894085      0.112199
  C      -3.817136     -0.590506      0.880249
  C      -4.932042      0.267771      0.846899
  C      -4.943930      1.396263      1.659981
  N      -3.936857      1.663516      2.494647
  C      -2.854183      0.823682      2.564551
  C      -2.741313     -0.291057      1.715466
  C      -3.111605     -3.979674      3.167441
  C      -5.897957     -6.247668     13.236647
  C      -5.820584     -6.608871     11.767566
  O      -5.437314     -7.714084     11.387424
  N      -6.222409     -5.604954     10.912054
  C      -6.282924     -5.613363      9.508271
  C      -6.046124     -6.762016      8.728689
  C      -6.132230     -6.677971      7.341589
  C      -6.437475     -5.468789      6.729535
  F      -6.520493     -5.460807      5.375593
  C      -6.677653     -4.303061      7.472316
  C      -6.979243     -2.945754      6.909709
  O      -7.419909     -2.076208      7.662856
  C      -6.694805     -2.679071      5.447360
  C      -6.565674     -1.222327      5.101613
  C      -7.542772     -0.559638      4.350503
  C      -7.321946      0.786854      4.060567
  N      -6.243637      1.473517      4.429961
  C      -5.270811      0.844961      5.147941
  C      -5.434493     -0.521053      5.510891
  C      -6.601221     -4.412770      8.868142
  H     -10.620774     -0.145673      5.352828
  H      -9.714607     -1.159128      6.520482
  H     -11.224075     -0.331717      7.009507
  H      -8.037109     -0.177255      7.440841
  H      -6.130254      0.170193      8.586900
  H      -4.516231      1.745629      9.671516
  H      -7.524053      7.166719      7.352697
  H      -8.602413      5.787252      7.043117
  H      -8.265057      4.940482      4.800376
  H      -6.699451      3.797045      3.220389
  H      -4.843117      6.042625      7.218297
  H      -8.622498      3.488094      7.477142
  H      -2.339263     -4.064663      8.267403
  H      -3.602929     -5.268457      7.962622
  H      -1.894710     -5.686766      7.651539
  H      -1.512545     -5.705029      5.523037
  H      -0.225139     -5.738546      3.620418
  H      -0.076844     -5.349769      1.159364
  H      -2.870203     -2.068770     -0.377048
  H      -4.634497     -1.884491     -0.639497
  H      -5.783700      0.049884      0.204076
  H      -5.779888      2.095429      1.659516
  H      -1.867827     -0.941439      1.774939
  H      -3.974631     -3.599661      3.706553
  H      -6.647516     -6.893616     13.715364
  H      -4.928976     -6.468914     13.702924
  H      -6.160736     -5.198841     13.425564
  H      -6.494657     -4.727831     11.346917
  H      -5.798599     -7.701019      9.216257
  H      -5.966246     -7.557855      6.719341
  H      -7.499351     -3.158394      4.863128
  H      -5.772803     -3.214757      5.183571
  H      -8.438857     -1.073159      4.000811
  H      -8.070267      1.350342      3.488829
  H      -4.656752     -1.054464      6.056069
  H      -6.793615     -3.506315      9.446693
  N      -2.210658      3.876416      2.848599
  N      -1.497162      4.194090      1.882422
  H      -1.490137      5.219014      1.722035
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112092868727
  N      -3.166531      4.639218      5.418776
  Mo     -3.168862      2.991621      4.098306
  N      -4.163286      1.587046      5.461637
  C      -3.203883      0.948926      6.344180
  C      -2.222315      2.002567      6.804919
  N      -1.532598      2.671212      5.646927
  C      -1.015016      4.005767      6.087802
  C      -2.195144      4.913427      6.435111
  C      -0.406590      1.792157      5.143759
  C      -0.673741      1.296615      3.717254
  N      -2.102281      1.242348      3.601389
  H      -1.855450      5.965775      6.418772
  H      -2.574695      4.723436      7.458106
  H      -0.464003      4.425059      5.235963
  H      -0.321931      3.882105      6.937392
  H      -0.192311      0.312869      3.566866
  H      -0.241252      2.000047      2.981878
  H      -0.325866      0.938499      5.829223
  H       0.533608      2.356724      5.197543
  H      -3.691562      0.535367      7.247004
  H      -2.671837      0.107204      5.855280
  H      -2.785470      2.769287      7.348298
  H      -1.455977      1.588812      7.481382
  C     -10.313268     -0.246236      6.398401
  C      -9.582780      1.013948      6.815640
  O     -10.077525      2.130937      6.640754
  N      -8.371040      0.792779      7.421132
  C      -7.499445      1.731785      7.986680
  C      -6.332390      1.240470      8.598977
  C      -5.431887      2.109051      9.204975
  C      -5.701618      3.471637      9.215608
  F      -4.779036      4.300394      9.773902
  C      -6.842278      4.000361      8.602706
  C      -7.102794      5.477771      8.580309
  O      -6.917950      6.179192      9.564096
  C      -7.556007      6.073730      7.242355
  C      -6.663836      5.583748      6.128526
  C      -7.190050      4.973993      4.975291
  C      -6.325748      4.330561      4.094087
  N      -5.004287      4.305562      4.290222
  C      -4.472793      4.932210      5.393630
  C      -5.284056      5.612786      6.318786
  C      -7.731171      3.114680      7.974549
  C      -2.636844     -4.890961      7.602647
  C      -2.839617     -4.327309      6.212890
  O      -3.579366     -3.366224      6.001987
  N      -2.144656     -4.977970      5.219292
  C      -2.106094     -4.690130      3.840105
  C      -1.007655     -5.177734      3.109772
  C      -0.911939     -4.956746      1.741365
  C      -1.908993     -4.227292      1.104860
  F      -1.803015     -4.055389     -0.240695
  C      -3.019283     -3.729582      1.793471
  C      -4.155112     -2.995096      1.134906
  O      -5.304755     -3.215324      1.485853
  C      -3.839139     -1.896417      0.117739
  C      -3.821331     -0.592212      0.884727
  C      -4.937277      0.264761      0.852908
  C      -4.948896      1.393786      1.665247
  N      -3.940235      1.663073      2.497330
  C      -2.856169      0.824820      2.565449
  C      -2.744061     -0.290771      1.717389
  C      -3.110994     -3.982399      3.172390
  C      -5.903356     -6.251097     13.235010
  C      -5.824977     -6.611587     11.765803
  O      -5.441429     -7.716598     11.385355
  N      -6.225569     -5.606998     10.910494
  C      -6.284615     -5.614546      9.506648
  C      -6.048260     -6.762996      8.726646
  C      -6.132981     -6.678082      7.339506
  C      -6.436349     -5.468240      6.727833
  F      -6.518351     -5.459493      5.373833
  C      -6.675966     -4.302662      7.471044
  C      -6.975832     -2.944627      6.909025
  O      -7.418422     -2.075776      7.661813
  C      -6.691025     -2.677575      5.446839
  C      -6.562875     -1.220651      5.101591
  C      -7.540088     -0.558613      4.350066
  C      -7.319810      0.787924      4.059839
  N      -6.242091      1.475265      4.429641
  C      -5.269390      0.847460      5.148479
  C      -5.432407     -0.518618      5.511511
  C      -6.601092     -4.413271      8.866878
  H     -10.623805     -0.143160      5.350811
  H      -9.715599     -1.158046      6.515669
  H     -11.224589     -0.331884      7.008134
  H      -8.037971     -0.177276      7.436460
  H      -6.130066      0.168028      8.580321
  H      -4.514250      1.741278      9.665206
  H      -7.523194      7.166644      7.356219
  H      -8.601189      5.787068      7.045853
  H      -8.265293      4.941391      4.802573
  H      -6.700356      3.798569      3.221429
  H      -4.841962      6.045445      7.217632
  H      -8.622095      3.488418      7.477691
  H      -2.347415     -4.071744      8.273922
  H      -3.597051     -5.288036      7.961610
  H      -1.883580     -5.687562      7.655495
  H      -1.506584     -5.706922      5.525184
  H      -0.221972     -5.738122      3.621322
  H      -0.076360     -5.347212      1.160455
  H      -2.874884     -2.070626     -0.372613
  H      -4.639628     -1.888068     -0.632986
  H      -5.790013      0.045315      0.212046
  H      -5.785778      2.091862      1.666140
  H      -1.869709     -0.940104      1.775551
  H      -3.973913     -3.603730      3.712663
  H      -6.653444     -6.897016     13.712912
  H      -4.934739     -6.472824     13.701833
  H      -6.165908     -5.202265     13.424212
  H      -6.497642     -4.729940     11.345593
  H      -5.802200     -7.702537      9.213914
  H      -5.967360     -7.557812      6.716940
  H      -7.494946     -3.157390      4.862147
  H      -5.768483     -3.212539      5.183351
  H      -8.435658     -1.072710      3.999892
  H      -8.068114      1.350823      3.487508
  H      -4.654446     -1.051595      6.056784
  H      -6.793186     -3.506965      9.445756
  N      -2.211874      3.878924      2.846587
  N      -1.499066      4.196197      1.879769
  H      -1.492337      5.221038      1.718847
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655471-KOxR/orca E -7469.112093323452
  N      -3.166681      4.638943      5.419513
  Mo     -3.169174      2.991449      4.098865
  N      -4.163773      1.586764      5.462005
  C      -3.204612      0.948862      6.344968
  C      -2.223022      2.002465      6.805646
  N      -1.533049      2.670764      5.647634
  C      -1.015285      4.005197      6.088577
  C      -2.195351      4.912889      6.435971
  C      -0.407187      1.791453      5.144583
  C      -0.674168      1.296164      3.717956
  N      -2.102690      1.242235      3.601635
  H      -1.855585      5.965216      6.419875
  H      -2.574998      4.722713      7.458901
  H      -0.464229      4.424502      5.236772
  H      -0.322239      3.881376      6.938173
  H      -0.192923      0.312345      3.567470
  H      -0.241331      1.999633      2.982820
  H      -0.326774      0.937716      5.829988
  H       0.533128      2.355807      5.198558
  H      -3.692532      0.535562      7.247783
  H      -2.672501      0.106990      5.856426
  H      -2.786175      2.769382      7.348767
  H      -1.456849      1.588751      7.482320
  C     -10.312326     -0.246613      6.397072
  C      -9.582406      1.013745      6.814789
  O     -10.077303      2.130609      6.639535
  N      -8.370853      0.792814      7.420757
  C      -7.499554      1.731888      7.986675
  C      -6.332472      1.240584      8.598907
  C      -5.432106      2.109111      9.205147
  C      -5.702003      3.471665      9.216097
  F      -4.779495      4.300418      9.774517
  C      -6.842682      4.000407      8.603265
  C      -7.103319      5.477834      8.581030
  O      -6.918452      6.179172      9.564869
  C      -7.556048      6.073974      7.242987
  C      -6.663874      5.583910      6.129201
  C      -7.190116      4.974469      4.975806
  C      -6.325881      4.330972      4.094587
  N      -5.004435      4.305707      4.290818
  C      -4.472906      4.932067      5.394365
  C      -5.284110      5.612650      6.319567
  C      -7.731471      3.114765      7.974867
  C      -2.635645     -4.892206      7.600092
  C      -2.839237     -4.328774      6.210363
  O      -3.579223     -3.367809      5.999801
  N      -2.144525     -4.979265      5.216474
  C      -2.106089     -4.691017      3.837382
  C      -1.007767     -5.178527      3.106804
  C      -0.912033     -4.956945      1.738502
  C      -1.908981     -4.227018      1.102351
  F      -1.802989     -4.054571     -0.243133
  C      -3.019159     -3.729408      1.791223
  C      -4.154818     -2.994231      1.133088
  O      -5.304617     -3.215283      1.482997
  C      -3.838627     -1.895293      0.116286
  C      -3.820874     -0.591345      0.883691
  C      -4.936622      0.265866      0.851479
  C      -4.948409      1.394729      1.664023
  N      -3.940151      1.663569      2.496750
  C      -2.856312      0.825017      2.565332
  C      -2.743990     -0.290365      1.717018
  C      -3.110904     -3.982856      3.170023
  C      -5.904814     -6.248569     13.237539
  C      -5.826429     -6.609890     11.768541
  O      -5.442572     -7.715014     11.388732
  N      -6.226427     -5.605576     10.912632
  C      -6.284834     -5.613652      9.508757
  C      -6.047938     -6.762356      8.729283
  C      -6.132032     -6.677963      7.342071
  C      -6.435341     -5.468393      6.729817
  F      -6.516735     -5.460167      5.375787
  C      -6.675428     -4.302566      7.472496
  C      -6.975354     -2.944837      6.909839
  O      -7.417864     -2.075601      7.662246
  C      -6.690723     -2.678347      5.447532
  C      -6.562607     -1.221557      5.101762
  C      -7.539510     -0.560019      4.349379
  C      -7.319355      0.786443      4.058744
  N      -6.242034      1.474178      4.428981
  C      -5.269615      0.846873      5.148631
  C      -5.432540     -0.519115      5.512076
  C      -6.601152     -4.412651      8.868403
  H     -10.622741     -0.143372      5.349464
  H      -9.714293     -1.158214      6.514183
  H     -11.223697     -0.332796      7.006648
  H      -8.037597     -0.177164      7.436129
  H      -6.130006      0.168174      8.579934
  H      -4.514437      1.741325      9.665290
  H      -7.523065      7.166886      7.356845
  H      -8.601266      5.787540      7.046336
  H      -8.265349      4.942110      4.802984
  H      -6.700532      3.799253      3.221782
  H      -4.841987      6.045112      7.218494
  H      -8.622356      3.488518      7.477991
  H      -2.345424     -4.072861      8.270900
  H      -3.595746     -5.288735      7.959937
  H      -1.882612     -5.689029      7.652726
  H      -1.506216     -5.708115      5.522106
  H      -0.222139     -5.739244      3.618082
  H      -0.076536     -5.347278      1.157383
  H      -2.874355     -2.069448     -0.374033
  H      -4.639061     -1.886621     -0.634497
  H      -5.789054      0.046776      0.210093
  H      -5.785088      2.093046      1.664541
  H      -1.869782     -0.939861      1.775461
  H      -3.973707     -3.604193      3.710503
  H      -6.653982     -6.895149     13.715985
  H      -4.935826     -6.468850     13.704290
  H      -6.168603     -5.199950     13.426197
  H      -6.498668     -4.728337     11.347264
  H      -5.801951     -7.701677      9.217010
  H      -5.965959     -7.557881      6.719892
  H      -7.494883     -3.158235      4.863221
  H      -5.768330     -3.213528      5.183923
  H      -8.434802     -1.074449      3.998978
  H      -8.067499      1.348998      3.485867
  H      -4.654847     -1.051726      6.058100
  H      -6.793588     -3.506145      9.446850
  N      -2.212098      3.878904      2.847319
  N      -1.499248      4.196486      1.880639
  H      -1.492508      5.221377      1.720042
