80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.544356076037
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
  H      -3.532971     -3.389559      6.408764
  H      -3.391487     -2.130661      5.331001
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.606870796704
  N      -2.610443     -3.520187      2.939375
  C      -1.877023     -4.289222      1.945171
  C      -2.075370     -5.783330      2.196580
  N      -3.474921     -6.050271      2.562484
  C      -4.328299     -6.094412      1.359953
  C      -5.761345     -5.718209      1.729640
  N      -5.740697     -4.598722      2.659138
  Mo     -4.132334     -4.455766      3.843049
  N      -3.879209     -5.871409      5.328544
  C      -3.163507     -7.027831      4.806942
  C      -3.595825     -7.280457      3.361893
  H      -3.384496     -7.940064      5.383839
  H      -2.067015     -6.876251      4.845854
  H      -4.653747     -7.561706      3.378833
  H      -3.010866     -8.102262      2.927230
  H      -6.314179     -5.458898      0.812063
  H      -6.273592     -6.591853      2.173241
  H      -3.949604     -5.341629      0.661153
  H      -4.291653     -7.080142      0.878411
  H      -0.797744     -4.073536      1.982570
  H      -2.222953     -4.022042      0.927774
  H      -1.444066     -6.071237      3.042813
  H      -1.771998     -6.369400      1.319467
  C      -5.696596     -0.301891      1.372748
  C      -4.276073     -0.855736      1.377414
  N      -3.983843     -1.577066      2.616351
  C      -2.597414     -2.090423      2.691195
  C      -1.820716     -1.276301      3.773151
  C      -0.320676     -1.255450      3.527479
  F       0.183722     -2.553492      3.593067
  C      -7.507291     -0.705262      4.613139
  C      -7.977247     -2.057324      4.085746
  N      -6.864215     -2.751444      3.465124
  C      -7.047273     -4.115817      3.014679
  C      -7.681747     -5.057673      4.107198
  C      -6.730531     -4.997823      5.271036
  F      -6.597787     -6.211405      5.940052
  C      -0.505500     -3.465118      7.541467
  C      -0.927874     -4.294783      6.324453
  N      -2.371635     -4.202007      6.053038
  C      -3.316196     -5.276206      6.511390
  C      -2.767096     -6.251748      7.565884
  C      -3.917636     -7.032949      8.190664
  F      -3.412669     -8.059795      8.961673
  H      -5.933189      0.098374      0.387147
  H      -5.793297      0.498411      2.109683
  H      -6.403834     -1.090871      1.629785
  H      -3.561238     -0.027203      1.283860
  H      -4.137478     -1.510553      0.495818
  H      -4.567529     -2.419584      2.633416
  H      -2.079449     -1.883793      1.734359
  H      -2.006571     -1.715067      4.752617
  H      -2.191303     -0.247074      3.766698
  H      -0.074457     -0.879048      2.527694
  H       0.209398     -0.679905      4.294701
  H      -7.115476     -0.095020      3.796763
  H      -6.712164     -0.848303      5.349882
  H      -8.337212     -0.180199      5.084678
  H      -8.769012     -1.909799      3.338791
  H      -8.422418     -2.619500      4.927435
  H      -6.082775     -2.780873      4.110608
  H      -7.724496     -4.112982      2.138567
  H      -8.701502     -4.746401      4.343340
  H      -7.722243     -6.080553      3.722646
  H      -5.732902     -4.789685      4.776160
  H      -6.989612     -4.257751      6.041209
  H      -0.804072     -2.423431      7.406337
  H       0.576720     -3.511229      7.656235
  H      -0.973305     -3.836802      8.453857
  H      -0.407455     -3.905266      5.442933
  H      -0.600443     -5.334645      6.462999
  H      -2.545425     -4.273741      5.036055
  H      -4.148176     -4.749292      7.029606
  H      -2.060321     -6.964332      7.132717
  H      -2.249661     -5.687524      8.346176
  H      -4.523701     -6.398684      8.850111
  H      -4.561928     -7.480796      7.423844
  N      -3.708445     -3.107242      5.442575
  H      -3.660749     -3.342963      6.432177
  H      -3.529433     -2.103936      5.355763
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.650685002061
  N      -2.618813     -3.518375      2.941868
  C      -1.883405     -4.291515      1.943555
  C      -2.071867     -5.783897      2.195408
  N      -3.475041     -6.061005      2.566138
  C      -4.338282     -6.106112      1.362341
  C      -5.768920     -5.736301      1.737042
  N      -5.751549     -4.611166      2.668289
  Mo     -4.140535     -4.459887      3.853072
  N      -3.860932     -5.886741      5.333099
  C      -3.139144     -7.043609      4.805240
  C      -3.583874     -7.298971      3.368175
  H      -3.352078     -7.959033      5.382747
  H      -2.042878     -6.888554      4.838586
  H      -4.642153     -7.587174      3.389146
  H      -2.996793     -8.117932      2.926375
  H      -6.324096     -5.477769      0.819726
  H      -6.280024     -6.611315      2.181534
  H      -3.963408     -5.350208      0.662167
  H      -4.296212     -7.092862      0.879105
  H      -0.804162     -4.072316      1.980179
  H      -2.231641     -4.023270      0.927233
  H      -1.436700     -6.071448      3.041866
  H      -1.768128     -6.370663      1.316588
  C      -5.670194     -0.248380      1.371789
  C      -4.253910     -0.815792      1.362454
  N      -3.971191     -1.543023      2.602882
  C      -2.590467     -2.079472      2.683365
  C      -1.801566     -1.275045      3.760209
  C      -0.300933     -1.272666      3.523855
  F       0.200597     -2.584469      3.600730
  C      -7.555638     -0.683346      4.564467
  C      -8.021613     -2.048339      4.062219
  N      -6.897753     -2.747934      3.459101
  C      -7.070911     -4.126897      3.022272
  C      -7.708672     -5.061912      4.118424
  C      -6.775202     -5.001502      5.298617
  F      -6.656563     -6.213397      5.978090
  C      -0.476905     -3.472125      7.561718
  C      -0.895265     -4.296798      6.341154
  N      -2.344916     -4.216947      6.072434
  C      -3.291832     -5.301222      6.526666
  C      -2.733468     -6.277207      7.570214
  C      -3.875864     -7.069999      8.194517
  F      -3.353927     -8.104606      8.964153
  H      -5.913388      0.162193      0.387226
  H      -5.761685      0.549339      2.117956
  H      -6.385226     -1.036166      1.628417
  H      -3.525086      0.003094      1.269340
  H      -4.127083     -1.467860      0.475082
  H      -4.577206     -2.370740      2.617817
  H      -2.068345     -1.888362      1.725012
  H      -1.995956     -1.704198      4.747121
  H      -2.159404     -0.238588      3.745209
  H      -0.046149     -0.901864      2.521216
  H       0.229696     -0.693744      4.291229
  H      -7.157446     -0.085366      3.735820
  H      -6.761620     -0.808085      5.310928
  H      -8.389997     -0.146058      5.023922
  H      -8.810812     -1.919300      3.306223
  H      -8.472240     -2.598855      4.911437
  H      -6.115441     -2.754458      4.117302
  H      -7.740615     -4.132670      2.141612
  H      -8.732199     -4.744535      4.341774
  H      -7.745945     -6.090626      3.740627
  H      -5.768537     -4.798565      4.812528
  H      -7.034630     -4.254635      6.061632
  H      -0.784226     -2.428260      7.434917
  H       0.610044     -3.508720      7.675803
  H      -0.939182     -3.853512      8.477829
  H      -0.382480     -3.897601      5.457233
  H      -0.562129     -5.338545      6.469680
  H      -2.515231     -4.281686      5.056597
  H      -4.125227     -4.783314      7.049219
  H      -2.021031     -6.983454      7.129102
  H      -2.215086     -5.712337      8.353170
  H      -4.484998     -6.440789      8.859420
  H      -4.521351     -7.517789      7.425797
  N      -3.788244     -3.078143      5.436451
  H      -3.763196     -3.290038      6.425212
  H      -3.633857     -2.070376      5.341536
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.683006960618
  N      -2.630297     -3.517603      2.943267
  C      -1.895552     -4.291157      1.938515
  C      -2.070033     -5.781477      2.190084
  N      -3.473794     -6.069265      2.567451
  C      -4.347551     -6.113991      1.365441
  C      -5.775708     -5.752283      1.748929
  N      -5.760520     -4.623872      2.682218
  Mo     -4.147270     -4.463538      3.863859
  N      -3.837943     -5.899438      5.332685
  C      -3.110830     -7.056050      4.799160
  C      -3.569126     -7.314481      3.370263
  H      -3.315126     -7.973231      5.378462
  H      -2.015428     -6.897015      4.827021
  H      -4.626849     -7.609190      3.395661
  H      -2.981308     -8.129306      2.919206
  H      -6.335323     -5.493281      0.833958
  H      -6.284391     -6.628685      2.194241
  H      -3.977356     -5.354582      0.664920
  H      -4.299725     -7.100346      0.879724
  H      -0.817302     -4.065024      1.972538
  H      -2.248828     -4.020913      0.924719
  H      -1.429926     -6.069193      3.034398
  H      -1.767808     -6.367922      1.309250
  C      -5.640305     -0.185442      1.387357
  C      -4.232647     -0.773952      1.360123
  N      -3.957547     -1.509209      2.600163
  C      -2.585768     -2.072058      2.675748
  C      -1.767934     -1.280474      3.735191
  C      -0.271562     -1.301922      3.485154
  F       0.221252     -2.626275      3.565715
  C      -7.601314     -0.668973      4.512460
  C      -8.060036     -2.046568      4.037563
  N      -6.924531     -2.751174      3.455544
  C      -7.089713     -4.141121      3.035271
  C      -7.730176     -5.068784      4.132993
  C      -6.815491     -5.007960      5.329185
  F      -6.710427     -6.217896      6.017715
  C      -0.472349     -3.471625      7.601639
  C      -0.872272     -4.292468      6.374418
  N      -2.321791     -4.227586      6.095444
  C      -3.267973     -5.320500      6.538195
  C      -2.702854     -6.296487      7.572948
  C      -3.836674     -7.104107      8.191905
  F      -3.299606     -8.142617      8.960470
  H      -5.890374      0.237296      0.406664
  H      -5.720342      0.608008      2.143013
  H      -6.365923     -0.967001      1.644119
  H      -3.486704      0.030769      1.265611
  H      -4.123754     -1.422856      0.466926
  H      -4.589826     -2.317728      2.616881
  H      -2.068194     -1.899032      1.711368
  H      -1.957796     -1.696981      4.730138
  H      -2.107394     -0.235922      3.716096
  H      -0.021051     -0.939356      2.476873
  H       0.273781     -0.722462      4.243085
  H      -7.195637     -0.085848      3.673286
  H      -6.811421     -0.772468      5.269742
  H      -8.440483     -0.120420      4.955593
  H      -8.843916     -1.938428      3.271058
  H      -8.517294     -2.583658      4.893244
  H      -6.145077     -2.733935      4.123433
  H      -7.751113     -4.155673      2.149705
  H      -8.756591     -4.746168      4.343474
  H      -7.764487     -6.101982      3.761626
  H      -5.803172     -4.809987      4.856314
  H      -7.074954     -4.254025      6.084754
  H      -0.789062     -2.427797      7.479333
  H       0.616510     -3.495972      7.726563
  H      -0.936697     -3.862218      8.515845
  H      -0.360110     -3.884115      5.493296
  H      -0.532388     -5.334615      6.496956
  H      -2.480634     -4.284704      5.080865
  H      -4.106816     -4.813105      7.059325
  H      -1.981542     -6.993524      7.127204
  H      -2.188707     -5.730127      8.359757
  H      -4.453243     -6.483725      8.859834
  H      -4.478834     -7.554415      7.420357
  N      -3.873792     -3.062917      5.422659
  H      -3.869646     -3.259440      6.414822
  H      -3.747938     -2.052235      5.319214
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.707922279031
  N      -2.640821     -3.520369      2.940258
  C      -1.908061     -4.292901      1.928772
  C      -2.070247     -5.781542      2.181174
  N      -3.473296     -6.077239      2.566760
  C      -4.358568     -6.120784      1.369641
  C      -5.783260     -5.763295      1.764208
  N      -5.766005     -4.631673      2.697460
  Mo     -4.149821     -4.464036      3.870980
  N      -3.810378     -5.904585      5.326902
  C      -3.083074     -7.063135      4.790706
  C      -3.556834     -7.326593      3.370795
  H      -3.280408     -7.979003      5.375188
  H      -1.988359     -6.902381      4.811873
  H      -4.614048     -7.624912      3.402569
  H      -2.971428     -8.138854      2.910650
  H      -6.348626     -5.503297      0.852785
  H      -6.290510     -6.639180      2.212219
  H      -3.992388     -5.359927      0.667775
  H      -4.308142     -7.106877      0.882461
  H      -0.831328     -4.058935      1.959139
  H      -2.267476     -4.020955      0.917928
  H      -1.425088     -6.069461      3.022399
  H      -1.771332     -6.368773      1.298975
  C      -5.613536     -0.141187      1.396262
  C      -4.212288     -0.743047      1.362375
  N      -3.949183     -1.490564      2.599799
  C      -2.585416     -2.070776      2.670681
  C      -1.747986     -1.294685      3.721449
  C      -0.254356     -1.330189      3.466942
  F       0.233882     -2.661931      3.548022
  C      -7.645957     -0.656022      4.469865
  C      -8.091572     -2.044293      4.014807
  N      -6.943124     -2.750779      3.455159
  C      -7.101614     -4.148025      3.049816
  C      -7.746447     -5.066620      4.147844
  C      -6.849552     -5.005612      5.358347
  F      -6.760382     -6.213074      6.055829
  C      -0.466367     -3.470006      7.639639
  C      -0.844869     -4.289647      6.406715
  N      -2.291504     -4.234963      6.111937
  C      -3.238894     -5.331544      6.542843
  C      -2.672423     -6.311015      7.570074
  C      -3.800675     -7.129545      8.182628
  F      -3.254733     -8.171518      8.948983
  H      -5.862853      0.296062      0.420122
  H      -5.692585      0.643148      2.163250
  H      -6.347436     -0.920599      1.642233
  H      -3.453871      0.051678      1.276001
  H      -4.110203     -1.384435      0.462456
  H      -4.602169     -2.283064      2.612579
  H      -2.072560     -1.909826      1.701544
  H      -1.938755     -1.705332      4.720699
  H      -2.073663     -0.244430      3.702603
  H      -0.002692     -0.969531      2.457401
  H       0.297690     -0.752300      4.221750
  H      -7.231523     -0.083726      3.626021
  H      -6.863960     -0.739400      5.239617
  H      -8.492378     -0.101619      4.895054
  H      -8.867031     -1.955798      3.236312
  H      -8.556921     -2.571643      4.872865
  H      -6.169500     -2.713183      4.131996
  H      -7.754800     -4.170493      2.159048
  H      -8.774506     -4.737795      4.345854
  H      -7.780354     -6.103345      3.783139
  H      -5.832322     -4.814543      4.901726
  H      -7.107944     -4.243241      6.105576
  H      -0.789196     -2.426845      7.517004
  H       0.622409     -3.484602      7.780218
  H      -0.937332     -3.865439      8.550040
  H      -0.328516     -3.876627      5.529309
  H      -0.500195     -5.331589      6.528358
  H      -2.437666     -4.285322      5.097899
  H      -4.082961     -4.831454      7.060539
  H      -1.944766     -7.000810      7.120761
  H      -2.161672     -5.745600      8.360798
  H      -4.423226     -6.517060      8.853039
  H      -4.440160     -7.580638      7.408548
  N      -3.949526     -3.054352      5.391729
  H      -3.963941     -3.236269      6.388003
  H      -3.848759     -2.042038      5.274485
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.728067909101
  N      -2.649893     -3.525712      2.934299
  C      -1.920216     -4.295960      1.916055
  C      -2.070951     -5.783241      2.170464
  N      -3.471906     -6.084796      2.565374
  C      -4.368842     -6.126996      1.375230
  C      -5.789740     -5.771480      1.781949
  N      -5.768379     -4.636646      2.713603
  Mo     -4.149120     -4.461961      3.875773
  N      -3.779886     -5.902928      5.317575
  C      -3.055952     -7.065224      4.781879
  C      -3.545187     -7.335580      3.371054
  H      -3.247846     -7.977255      5.374321
  H      -1.961735     -6.904171      4.795995
  H      -4.601946     -7.635575      3.410562
  H      -2.964119     -8.146681      2.902735
  H      -6.361625     -5.510636      0.874705
  H      -6.295662     -6.645880      2.233942
  H      -4.006526     -5.366079      0.671112
  H      -4.318057     -7.113005      0.887373
  H      -0.845307     -4.053331      1.941969
  H      -2.286633     -4.022934      0.908349
  H      -1.420326     -6.070613      3.007931
  H      -1.776314     -6.371999      1.287429
  C      -5.590058     -0.105218      1.408508
  C      -4.194376     -0.717377      1.371640
  N      -3.943081     -1.480390      2.603630
  C      -2.586526     -2.073505      2.667162
  C      -1.731588     -1.313230      3.711454
  C      -0.240755     -1.359286      3.450696
  F       0.242989     -2.695653      3.528594
  C      -7.693059     -0.645807      4.432957
  C      -8.119865     -2.043856      3.992178
  N      -6.957187     -2.748959      3.456521
  C      -7.108357     -4.151186      3.064766
  C      -7.758468     -5.060788      4.162146
  C      -6.878650     -4.998730      5.385745
  F      -6.806764     -6.203290      6.091964
  C      -0.461420     -3.468395      7.678892
  C      -0.815968     -4.288525      6.440720
  N      -2.257440     -4.238795      6.124997
  C      -3.207524     -5.334920      6.543109
  C      -2.645068     -6.321314      7.563828
  C      -3.771194     -7.147388      8.167951
  F      -3.222514     -8.193312      8.931234
  H      -5.835300      0.348092      0.438007
  H      -5.671092      0.667178      2.187907
  H      -6.331257     -0.883704      1.638674
  H      -3.426260      0.069562      1.297458
  H      -4.094627     -1.348952      0.464385
  H      -4.613552     -2.258727      2.610560
  H      -2.080175     -1.921440      1.693109
  H      -1.923059     -1.720678      4.713273
  H      -2.045324     -0.258436      3.696066
  H       0.010810     -0.997999      2.440957
  H       0.317637     -0.784341      4.203208
  H      -7.269482     -0.080781      3.588560
  H      -6.922014     -0.709364      5.216506
  H      -8.549295     -0.090710      4.838765
  H      -8.884371     -1.974659      3.200544
  H      -8.593992     -2.564550      4.849690
  H      -6.191848     -2.693270      4.142045
  H      -7.753157     -4.181590      2.168438
  H      -8.787699     -4.726495      4.347831
  H      -7.792783     -6.100362      3.804139
  H      -5.856392     -4.814767      4.948210
  H      -7.136760     -4.227469      6.123954
  H      -0.787143     -2.426038      7.552063
  H       0.625606     -3.476094      7.839306
  H      -0.943689     -3.865502      8.583437
  H      -0.290681     -3.874409      5.568651
  H      -0.468231     -5.329841      6.565844
  H      -2.389592     -4.283150      5.110222
  H      -4.056478     -4.839782      7.055911
  H      -1.912941     -7.005575      7.112022
  H      -2.137332     -5.759293      8.359277
  H      -4.398811     -6.541693      8.840089
  H      -4.408040     -7.597106      7.390505
  N      -4.016573     -3.053014      5.348776
  H      -4.047023     -3.221682      6.349002
  H      -3.938374     -2.040555      5.214444
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.744410556224
  N      -2.657954     -3.533369      2.924696
  C      -1.932327     -4.300801      1.899897
  C      -2.072491     -5.787070      2.157913
  N      -3.470125     -6.093021      2.563654
  C      -4.379209     -6.134602      1.382337
  C      -5.796044     -5.779608      1.802248
  N      -5.769411     -4.640970      2.730564
  Mo     -4.146305     -4.458048      3.878370
  N      -3.747179     -5.894441      5.305980
  C      -3.029744     -7.062692      4.774035
  C      -3.534297     -7.342497      3.372353
  H      -3.217384     -7.968288      5.377495
  H      -1.935732     -6.902643      4.780173
  H      -4.590667     -7.642734      3.421383
  H      -2.959040     -8.154088      2.897424
  H      -6.375422     -5.518937      0.899644
  H      -6.299949     -6.651938      2.259864
  H      -4.021313     -5.374979      0.674538
  H      -4.330148     -7.121003      0.894819
  H      -0.859457     -4.049214      1.920436
  H      -2.306610     -4.027744      0.895375
  H      -1.415610     -6.072511      2.991102
  H      -1.782850     -6.378236      1.274579
  C      -5.567771     -0.071822      1.422846
  C      -4.176451     -0.691423      1.386432
  N      -3.938357     -1.475624      2.608817
  C      -2.588188     -2.079109      2.664326
  C      -1.719439     -1.335884      3.706620
  C      -0.230691     -1.390720      3.441607
  F       0.247419     -2.730186      3.513947
  C      -7.744926     -0.638542      4.398632
  C      -8.148227     -2.045999      3.968403
  N      -6.970222     -2.747150      3.458869
  C      -7.112389     -4.153257      3.080103
  C      -7.767565     -5.054679      4.176675
  C      -6.903988     -4.989879      5.412352
  F      -6.849644     -6.191127      6.127198
  C      -0.452100     -3.467262      7.715625
  C      -0.783987     -4.288543      6.472984
  N      -2.219216     -4.238397      6.134555
  C      -3.173920     -5.330492      6.540043
  C      -2.620570     -6.327567      7.554285
  C      -3.748724     -7.157031      8.147970
  F      -3.203618     -8.208790      8.907096
  H      -5.804567      0.401333      0.459634
  H      -5.654579      0.684302      2.217415
  H      -6.315633     -0.850983      1.629751
  H      -3.401153      0.090057      1.330850
  H      -4.073609     -1.309131      0.470053
  H      -4.623552     -2.241435      2.605484
  H      -2.087993     -1.932374      1.686215
  H      -1.914086     -1.742935      4.708975
  H      -2.022228     -0.277267      3.697444
  H       0.022016     -1.026291      2.433146
  H       0.332379     -0.820489      4.194209
  H      -7.311698     -0.077984      3.556547
  H      -6.987720     -0.682256      5.197346
  H      -8.613290     -0.086975      4.783378
  H      -8.899456     -1.996202      3.162582
  H      -8.631826     -2.562149      4.823273
  H      -6.215290     -2.674803      4.153283
  H      -7.748822     -4.192397      2.178177
  H      -8.798024     -4.716821      4.350488
  H      -7.801951     -6.096682      3.825326
  H      -5.876209     -4.812240      4.996435
  H      -7.163780     -4.209715      6.140869
  H      -0.777288     -2.425291      7.582662
  H       0.632137     -3.471645      7.896977
  H      -0.948286     -3.863688      8.613233
  H      -0.246841     -3.876077      5.607062
  H      -0.435284     -5.329144      6.604070
  H      -2.336719     -4.277750      5.118047
  H      -4.026801     -4.837953      7.048044
  H      -1.886335     -7.008423      7.100311
  H      -2.114576     -5.772101      8.355500
  H      -4.379713     -6.556254      8.821449
  H      -4.383622     -7.602045      7.365995
  N      -4.073901     -3.054855      5.299149
  H      -4.117111     -3.211183      6.303258
  H      -4.015084     -2.043049      5.145308
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.757400104775
  N      -2.665009     -3.542582      2.910445
  C      -1.944689     -4.307323      1.879361
  C      -2.075012     -5.792849      2.143122
  N      -3.468195     -6.102305      2.561530
  C      -4.390030     -6.144706      1.390652
  C      -5.802538     -5.789701      1.824823
  N      -5.770304     -4.646313      2.747947
  Mo     -4.142007     -4.452564      3.878619
  N      -3.712771     -5.878594      5.293157
  C      -3.004793     -7.055537      4.768171
  C      -3.524251     -7.347689      3.375576
  H      -3.189409     -7.951953      5.385743
  H      -1.910651     -6.898119      4.765057
  H      -4.580279     -7.646973      3.435991
  H      -2.955921     -8.161651      2.896242
  H      -6.390623     -5.530973      0.927253
  H      -6.302945     -6.659768      2.289910
  H      -4.037642     -5.387663      0.677450
  H      -4.344523     -7.132130      0.904641
  H      -0.873947     -4.046916      1.893260
  H      -2.327924     -4.035754      0.878034
  H      -1.410732     -6.074448      2.971532
  H      -1.791023     -6.387453      1.260073
  C      -5.545354     -0.037177      1.441045
  C      -4.156837     -0.660939      1.407178
  N      -3.933750     -1.473978      2.614150
  C      -2.589076     -2.086295      2.661141
  C      -1.709941     -1.361775      3.705609
  C      -0.222755     -1.425146      3.438063
  F       0.247556     -2.767298      3.502304
  C      -7.804656     -0.635626      4.363636
  C      -8.179544     -2.052498      3.941454
  N      -6.984694     -2.746860      3.460918
  C      -7.115349     -4.156479      3.095370
  C      -7.774383     -5.051027      4.191449
  C      -6.926612     -4.981271      5.438594
  F      -6.889384     -6.179025      6.161788
  C      -0.434289     -3.469466      7.749410
  C      -0.748002     -4.290305      6.502331
  N      -2.176727     -4.233322      6.141852
  C      -3.138977     -5.317886      6.534997
  C      -2.599781     -6.329128      7.542509
  C      -3.734588     -7.157421      8.123424
  F      -3.199428     -8.217424      8.877785
  H      -5.769422      0.461536      0.487926
  H      -5.642204      0.696662      2.254757
  H      -6.298991     -0.818907      1.615534
  H      -3.377108      0.117504      1.378130
  H      -4.045040     -1.258914      0.478966
  H      -4.631104     -2.228767      2.594608
  H      -2.094090     -1.941334      1.680041
  H      -1.910445     -1.770887      4.706606
  H      -2.001944     -0.299704      3.705236
  H       0.032128     -1.055423      2.432094
  H       0.344147     -0.861716      4.192874
  H      -7.361342     -0.077074      3.526156
  H      -7.064400     -0.658820      5.179107
  H      -8.687593     -0.091660      4.725123
  H      -8.915067     -2.022868      3.120317
  H      -8.673342     -2.565860      4.791932
  H      -6.242295     -2.658376      4.164980
  H      -7.743595     -4.205827      2.188114
  H      -8.806628     -4.712644      4.354054
  H      -7.807326     -6.095183      3.846514
  H      -5.892717     -4.808249      5.047052
  H      -7.191405     -4.192647      6.156651
  H      -0.754499     -2.426690      7.610859
  H       0.646615     -3.475700      7.950779
  H      -0.945925     -3.863825      8.639303
  H      -0.196964     -3.881323      5.643428
  H      -0.401838     -5.330988      6.639334
  H      -2.278496     -4.268448      5.122878
  H      -3.994583     -4.825522      7.038772
  H      -1.865643     -7.008803      7.086719
  H      -2.094248     -5.783592      8.350832
  H      -4.367254     -6.559189      8.797593
  H      -4.368060     -7.594065      7.335450
  N      -4.120651     -3.053385      5.250127
  H      -4.172417     -3.198030      6.258193
  H      -4.076805     -2.042781      5.075568
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.767795100368
  N      -2.672830     -3.551954      2.891461
  C      -1.958775     -4.314210      1.854509
  C      -2.079394     -5.799105      2.126021
  N      -3.467039     -6.112210      2.558779
  C      -4.402126     -6.157601      1.399550
  C      -5.810192     -5.803685      1.848905
  N      -5.773004     -4.654791      2.765426
  Mo     -4.138061     -4.446323      3.876601
  N      -3.677603     -5.856228      5.279919
  C      -2.981141     -7.044033      4.764237
  C      -3.514977     -7.351060      3.380728
  H      -3.163307     -7.929097      5.398089
  H      -1.886680     -6.890423      4.750373
  H      -4.570474     -7.649115      3.454127
  H      -2.953737     -8.168789      2.899415
  H      -6.408405     -5.549191      0.956782
  H      -6.304648     -6.671998      2.323020
  H      -4.057055     -5.403850      0.679455
  H      -4.361021     -7.146571      0.915997
  H      -0.890200     -4.045337      1.860483
  H      -2.352037     -4.045874      0.856361
  H      -1.406463     -6.074650      2.949252
  H      -1.801290     -6.397886      1.243765
  C      -5.520471      0.002026      1.459204
  C      -4.133203     -0.622984      1.431481
  N      -3.929464     -1.472979      2.616537
  C      -2.589677     -2.093507      2.656816
  C      -1.704635     -1.389069      3.707998
  C      -0.218240     -1.462553      3.442147
  F       0.240767     -2.808025      3.497766
  C      -7.867543     -0.638252      4.326776
  C      -8.212845     -2.064003      3.912075
  N      -7.001164     -2.750693      3.462731
  C      -7.119342     -4.163660      3.110963
  C      -7.780283     -5.052976      4.207179
  C      -6.947884     -4.976308      5.465090
  F      -6.926797     -6.170764      6.196004
  C      -0.406860     -3.477310      7.779073
  C      -0.709013     -4.294026      6.526623
  N      -2.131779     -4.223703      6.147191
  C      -3.103944     -5.298123      6.528926
  C      -2.582254     -6.325317      7.529795
  C      -3.727368     -7.148401      8.096628
  F      -3.207034     -8.218147      8.846604
  H      -5.726052      0.532920      0.519683
  H      -5.633200      0.706651      2.295890
  H      -6.279175     -0.783443      1.590119
  H      -3.351689      0.154089      1.438908
  H      -4.005141     -1.194307      0.488845
  H      -4.636567     -2.217877      2.573061
  H      -2.097196     -1.947334      1.674473
  H      -1.915101     -1.801645      4.705907
  H      -1.985235     -0.323660      3.717520
  H       0.041778     -1.086738      2.439833
  H       0.351179     -0.907908      4.201558
  H      -7.413436     -0.080952      3.494934
  H      -7.146557     -0.641208      5.159700
  H      -8.765702     -0.103523      4.663264
  H      -8.931039     -2.054239      3.075322
  H      -8.717704     -2.574894      4.757268
  H      -6.272428     -2.646928      4.177137
  H      -7.740370     -4.224360      2.199278
  H      -8.815026     -4.717498      4.359902
  H      -7.809835     -6.098994      3.867937
  H      -5.907482     -4.805289      5.100064
  H      -7.221643     -4.180300      6.172170
  H      -0.717686     -2.432151      7.637923
  H       0.670675     -3.491163      7.997672
  H      -0.934053     -3.869453      8.660834
  H      -0.143378     -3.888993      5.675437
  H      -0.369336     -5.336270      6.666949
  H      -2.216911     -4.254783      5.125702
  H      -3.960715     -4.804227      7.029604
  H      -1.849744     -7.005667      7.072818
  H      -2.076373     -5.792034      8.346136
  H      -4.360338     -6.550176      8.770495
  H      -4.359733     -7.574214      7.301782
  N      -4.158643     -3.043968      5.208265
  H      -4.213875     -3.177444      6.219741
  H      -4.125116     -2.035073      5.013213
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.776439729459
  N      -2.682471     -3.560385      2.868910
  C      -1.975045     -4.320251      1.826670
  C      -2.085599     -5.804377      2.107292
  N      -3.466862     -6.121812      2.555137
  C      -4.414936     -6.172759      1.407858
  C      -5.818780     -5.822319      1.872428
  N      -5.778104     -4.667695      2.781691
  Mo     -4.135939     -4.440321      3.872450
  N      -3.643196     -5.829580      5.266554
  C      -2.958743     -7.029076      4.761490
  C      -3.505941     -7.352419      3.386975
  H      -3.138439     -7.901812      5.412067
  H      -1.863981     -6.879552      4.735998
  H      -4.560505     -7.649942      3.473974
  H      -2.950766     -8.174485      2.906014
  H      -6.428132     -5.574365      0.985958
  H      -6.304579     -6.689904      2.356356
  H      -4.079091     -5.422313      0.680117
  H      -4.377718     -7.163575      0.927372
  H      -0.908600     -4.043550      1.823848
  H      -2.378918     -4.056721      0.831576
  H      -1.403210     -6.071863      2.925233
  H      -1.813026     -6.407675      1.226243
  C      -5.492570      0.047331      1.477745
  C      -4.106016     -0.578257      1.458487
  N      -3.925409     -1.471083      2.615433
  C      -2.590265     -2.099910      2.650631
  C      -1.702342     -1.415563      3.710694
  C      -0.216248     -1.501917      3.449717
  F       0.228050     -2.851740      3.497811
  C      -7.926143     -0.646837      4.289404
  C      -8.245118     -2.080237      3.882695
  N      -7.018536     -2.760246      3.464284
  C      -7.125248     -4.176307      3.126239
  C      -7.786283     -5.061848      4.223240
  C      -6.968915     -4.977071      5.491109
  F      -6.962752     -6.168586      6.228944
  C      -0.373941     -3.490679      7.805384
  C      -0.670320     -4.299010      6.546049
  N      -2.087805     -4.210423      6.150823
  C      -3.070911     -5.273485      6.522264
  C      -2.568075     -6.315817      7.517999
  C      -3.725416     -7.130751      8.071152
  F      -3.222444     -8.209635      8.818907
  H      -5.674894      0.615863      0.555854
  H      -5.625108      0.716880      2.339461
  H      -6.256257     -0.740598      1.556135
  H      -3.324692      0.197271      1.510300
  H      -3.956490     -1.116920      0.500031
  H      -4.640037     -2.206714      2.542326
  H      -2.097638     -1.950975      1.668476
  H      -1.925476     -1.831340      4.704646
  H      -1.970543     -0.346808      3.729524
  H       0.051339     -1.121043      2.451391
  H       0.355310     -0.957171      4.214706
  H      -7.461129     -0.091429      3.462871
  H      -7.224581     -0.631420      5.138627
  H      -8.837926     -0.120419      4.601174
  H      -8.946267     -2.088306      3.031577
  H      -8.761175     -2.588086      4.722761
  H      -6.303253     -2.642730      4.189050
  H      -7.740833     -4.248491      2.211540
  H      -8.824070     -4.731985      4.367702
  H      -7.810832     -6.109413      3.888656
  H      -5.922042     -4.805374      5.153811
  H      -7.255256     -4.175187      6.187064
  H      -0.672033     -2.441775      7.665397
  H       0.700380     -3.516984      8.038151
  H      -0.916133     -3.881188      8.678747
  H      -0.090206     -3.897309      5.703221
  H      -0.340414     -5.344303      6.686157
  H      -2.155371     -4.237014      5.127348
  H      -3.927557     -4.777048      7.020571
  H      -1.837602     -6.998284      7.061471
  H      -2.062092     -5.794905      8.342389
  H      -4.358033     -6.529914      8.743018
  H      -4.356628     -7.545882      7.269726
  N      -4.192332     -3.027108      5.175039
  H      -4.247055     -3.150425      6.189071
  H      -4.166117     -2.020454      4.960997
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.783751572654
  N      -2.693026     -3.567460      2.844089
  C      -1.992589     -4.325522      1.797205
  C      -2.093099     -5.808579      2.087791
  N      -3.467664     -6.130465      2.550622
  C      -4.427754     -6.189272      1.414759
  C      -5.827748     -5.844789      1.893817
  N      -5.784893     -4.684667      2.795717
  Mo     -4.135671     -4.435001      3.866455
  N      -3.610742     -5.801209      5.253281
  C      -2.938388     -7.012521      4.759429
  C      -3.497600     -7.351949      3.393576
  H      -3.116046     -7.873019      5.425678
  H      -1.843356     -6.867414      4.722396
  H      -4.550928     -7.649622      3.493761
  H      -2.947095     -8.178527      2.914937
  H      -6.448750     -5.605286      1.013059
  H      -6.302647     -6.712664      2.387780
  H      -4.102554     -5.441816      0.679243
  H      -4.393164     -7.182090      0.937720
  H      -0.928061     -4.042254      1.784838
  H      -2.407263     -4.068044      0.804997
  H      -1.401042     -6.066724      2.900538
  H      -1.825693     -6.416634      1.208290
  C      -5.462493      0.095992      1.498075
  C      -4.076285     -0.529689      1.487707
  N      -3.920082     -1.468328      2.610984
  C      -2.589213     -2.105206      2.641903
  C      -1.699501     -1.437883      3.709914
  C      -0.213261     -1.537632      3.455248
  F       0.217525     -2.891542      3.499321
  C      -7.978327     -0.660923      4.255274
  C      -8.275414     -2.100434      3.855788
  N      -7.036097     -2.774706      3.466157
  C      -7.132690     -4.193471      3.140427
  C      -7.792524     -5.076428      4.238508
  C      -6.990084     -4.983162      5.515679
  F      -6.997798     -6.172239      6.259307
  C      -0.339529     -3.509250      7.829541
  C      -0.634208     -4.305811      6.562109
  N      -2.046771     -4.195750      6.153016
  C      -3.041585     -5.246752      6.515168
  C      -2.558303     -6.301530      7.508805
  C      -3.728660     -7.105940      8.049867
  F      -3.243998     -8.191517      8.799424
  H      -5.619120      0.705983      0.598339
  H      -5.617457      0.725600      2.385421
  H      -6.230396     -0.691859      1.517680
  H      -3.297511      0.243606      1.588862
  H      -3.902079     -1.030744      0.513217
  H      -4.639584     -2.195396      2.505256
  H      -2.094894     -1.953466      1.660572
  H      -1.935199     -1.854563      4.700538
  H      -1.955547     -0.366027      3.735223
  H       0.062326     -1.154347      2.460059
  H       0.359788     -1.000862      4.224808
  H      -7.502823     -0.107579      3.433657
  H      -7.295003     -0.630267      5.118851
  H      -8.901488     -0.141336      4.544269
  H      -8.960875     -2.123137      2.992168
  H      -8.802137     -2.605439      4.690891
  H      -6.333816     -2.645336      4.201205
  H      -7.744877     -4.276279      2.224215
  H      -8.833705     -4.753985      4.376063
  H      -7.810858     -6.125223      3.907408
  H      -5.937048     -4.808724      5.206630
  H      -7.291906     -4.177126      6.200719
  H      -0.622497     -2.455687      7.693693
  H       0.731719     -3.551549      8.073839
  H      -0.896029     -3.898353      8.694539
  H      -0.040104     -3.906650      5.727989
  H      -0.316599     -5.355276      6.698883
  H      -2.095957     -4.216971      5.128364
  H      -3.897465     -4.746531      7.010531
  H      -1.829557     -6.987687      7.055576
  H      -2.053330     -5.791182      8.340564
  H      -4.360878     -6.499575      8.717176
  H      -4.358310     -7.512894      7.243026
  N      -4.224380     -3.006307      5.147829
  H      -4.276221     -3.120303      6.163735
  H      -4.203451     -2.002612      4.916221
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661772-aTCy/orca E -5653.789897065497
  N      -2.702946     -3.571696      2.818130
  C      -2.009858     -4.329060      1.767363
  C      -2.100535     -5.810787      2.068497
  N      -3.468652     -6.136549      2.545644
  C      -4.439425     -6.204870      1.420244
  C      -5.835948     -5.868620      1.913116
  N      -5.791631     -4.703644      2.808006
  Mo     -4.135756     -4.429197      3.859524
  N      -3.579981     -5.772722      5.240626
  C      -2.920412     -6.995715      4.757826
  C      -3.490107     -7.348989      3.399880
  H      -3.097577     -7.844927      5.437586
  H      -1.824997     -6.856118      4.710408
  H      -4.542161     -7.646931      3.511947
  H      -2.943143     -8.180013      2.924755
  H      -6.469009     -5.638885      1.038313
  H      -6.298109     -6.737676      2.417000
  H      -4.125957     -5.459781      0.677336
  H      -4.405774     -7.199642      0.946690
  H      -0.946976     -4.040434      1.744465
  H      -2.435488     -4.078876      0.777905
  H      -1.399089     -6.059108      2.876243
  H      -1.838095     -6.423758      1.190780
  C      -5.433499      0.142885      1.520006
  C      -4.046473     -0.480372      1.516859
  N      -3.912331     -1.464094      2.602740
  C      -2.585241     -2.108291      2.629735
  C      -1.693276     -1.453628      3.702384
  C      -0.207111     -1.567078      3.452791
  F       0.212029     -2.924622      3.496510
  C      -8.026507     -0.679016      4.226529
  C      -8.304262     -2.123395      3.832313
  N      -7.053259     -2.791584      3.469560
  C      -7.140092     -4.212643      3.154018
  C      -7.797410     -5.094393      4.253126
  C      -7.009882     -4.992761      5.539227
  F      -7.030086     -6.180306      6.286839
  C      -0.306176     -3.534310      7.855155
  C      -0.600784     -4.316299      6.578450
  N      -2.008147     -4.182386      6.155451
  C      -3.016155     -5.220376      6.508205
  C      -2.554254     -6.284739      7.503146
  C      -3.738629     -7.076188      8.032829
  F      -3.273564     -8.165710      8.788871
  H      -5.566321      0.794765      0.646189
  H      -5.611829      0.730229      2.431594
  H      -6.202635     -0.643095      1.479947
  H      -3.273596      0.290967      1.667496
  H      -3.846560     -0.941284      0.527582
  H      -4.633839     -2.183387      2.463486
  H      -2.088867     -1.955272      1.649051
  H      -1.939641     -1.867867      4.691403
  H      -1.937346     -0.378844      3.730282
  H       0.074907     -1.184855      2.458976
  H       0.368060     -1.035458      4.224398
  H      -7.540821     -0.127157      3.410016
  H      -7.360594     -0.636067      5.103093
  H      -8.959534     -0.165568      4.494377
  H      -8.974849     -2.157945      2.957415
  H      -8.841135     -2.626765      4.661972
  H      -6.364298     -2.651875      4.215237
  H      -7.750689     -4.304732      2.237546
  H      -8.842319     -4.781052      4.384638
  H      -7.808079     -6.144116      3.924399
  H      -5.951351     -4.813921      5.258212
  H      -7.329494     -4.184593      6.214033
  H      -0.571969     -2.475521      7.725505
  H       0.761789     -3.595328      8.109773
  H      -0.877106     -3.921843      8.711474
  H       0.007596     -3.918915      5.753898
  H      -0.297686     -5.370727      6.709339
  H      -2.038456     -4.196720      5.130226
  H      -3.871072     -4.714516      6.998767
  H      -1.826880     -6.976565      7.056743
  H      -2.051989     -5.782786      8.341745
  H      -4.370907     -6.461413      8.692432
  H      -4.365654     -7.477911      7.221317
  N      -4.254195     -2.984523      5.123931
  H      -4.302192     -3.089315      6.141285
  H      -4.236050     -1.984527      4.875399
