79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5652.969747597761
  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      -3.363103     -2.502436      6.183876
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.003294865361
  N      -2.619684     -3.537923      2.931491
  C      -1.890375     -4.300959      1.927796
  C      -2.082920     -5.794602      2.177294
  N      -3.482220     -6.067794      2.553834
  C      -4.348521     -6.115046      1.357512
  C      -5.776671     -5.745872      1.745349
  N      -5.749675     -4.624590      2.677160
  Mo     -4.130046     -4.474554      3.845916
  N      -3.863515     -5.895299      5.319730
  C      -3.146740     -7.052047      4.793519
  C      -3.592780     -7.303030      3.354507
  H      -3.361567     -7.966326      5.370959
  H      -2.049746     -6.900020      4.824382
  H      -4.651242     -7.587252      3.380211
  H      -3.010570     -8.122744      2.910680
  H      -6.339897     -5.487016      0.833562
  H      -6.283147     -6.620848      2.193615
  H      -3.979303     -5.359982      0.654758
  H      -4.312957     -7.100967      0.873783
  H      -0.811477     -4.081247      1.959062
  H      -2.243267     -4.031310      0.913155
  H      -1.444661     -6.083461      3.019402
  H      -1.785188     -6.380080      1.296897
  C      -5.648687     -0.199046      1.379629
  C      -4.244515     -0.796067      1.379788
  N      -3.982556     -1.546046      2.610073
  C      -2.607284     -2.100516      2.690187
  C      -1.833221     -1.313465      3.786223
  C      -0.329482     -1.306709      3.563047
  F       0.164744     -2.614968      3.617931
  C      -7.512274     -0.695533      4.566054
  C      -7.992097     -2.059889      4.079423
  N      -6.881835     -2.769291      3.468957
  C      -7.061859     -4.143119      3.039574
  C      -7.686046     -5.084080      4.139230
  C      -6.732233     -5.023612      5.302046
  F      -6.599344     -6.237004      5.970630
  C      -0.544828     -3.398652      7.543411
  C      -0.941101     -4.244031      6.328156
  N      -2.384972     -4.195865      6.041677
  C      -3.312332     -5.287065      6.501984
  C      -2.750966     -6.247757      7.563246
  C      -3.891070     -7.044094      8.187516
  F      -3.371248     -8.060521      8.970111
  H      -5.869369      0.228358      0.399114
  H      -5.728075      0.590164      2.134465
  H      -6.381775     -0.972224      1.618017
  H      -3.502602      0.011877      1.305375
  H      -4.120278     -1.438640      0.485600
  H      -4.596507     -2.365591      2.611489
  H      -2.083076     -1.895781      1.735913
  H      -2.048627     -1.765380      4.758322
  H      -2.191953     -0.278691      3.788605
  H      -0.063619     -0.917145      2.571476
  H       0.194553     -0.745089      4.346535
  H      -7.121903     -0.108933      3.727526
  H      -6.711150     -0.820845      5.302109
  H      -8.337500     -0.152043      5.029867
  H      -8.788690     -1.929118      3.332818
  H      -8.434977     -2.600528      4.937566
  H      -6.091650     -2.780762      4.111523
  H      -7.742719     -4.148693      2.166539
  H      -8.706687     -4.774126      4.378566
  H      -7.725114     -6.109944      3.758031
  H      -5.733965     -4.814170      4.802520
  H      -6.984610     -4.281819      6.072451
  H      -0.865016     -2.362683      7.400954
  H       0.539440     -3.419828      7.665865
  H      -1.010259     -3.776107      8.456963
  H      -0.423745     -3.846574      5.447152
  H      -0.597521     -5.277316      6.471960
  H      -2.537063     -4.272993      5.024557
  H      -4.151202     -4.769669      7.007677
  H      -2.029157     -6.952888      7.137912
  H      -2.245509     -5.669346      8.343038
  H      -4.511235     -6.413646      8.839419
  H      -4.525031     -7.506539      7.419041
  N      -3.689853     -3.143343      5.422127
  H      -3.525159     -2.467670      6.169756
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.038484355845
  N      -2.617838     -3.543489      2.932687
  C      -1.895741     -4.307972      1.915802
  C      -2.081479     -5.798547      2.159910
  N      -3.484206     -6.079918      2.545965
  C      -4.366391     -6.121639      1.351399
  C      -5.787278     -5.758538      1.756581
  N      -5.754832     -4.635833      2.697685
  Mo     -4.128249     -4.483084      3.860213
  N      -3.841051     -5.928456      5.313076
  C      -3.119988     -7.085575      4.775514
  C      -3.583361     -7.328150      3.345024
  H      -3.329581     -8.006146      5.347926
  H      -2.022620     -6.934770      4.802062
  H      -4.643464     -7.615740      3.376403
  H      -3.004256     -8.143699      2.884992
  H      -6.357850     -5.493460      0.850116
  H      -6.293460     -6.635001      2.204388
  H      -4.002075     -5.360977      0.649068
  H      -4.330518     -7.106282      0.860139
  H      -0.816407     -4.086710      1.942037
  H      -2.255407     -4.031984      0.905299
  H      -1.436342     -6.093920      2.997876
  H      -1.790956     -6.382912      1.273927
  C      -5.616526     -0.161254      1.387848
  C      -4.215010     -0.766558      1.364187
  N      -3.956929     -1.515849      2.598783
  C      -2.586987     -2.092721      2.680789
  C      -1.792558     -1.309787      3.759031
  C      -0.290198     -1.319554      3.535496
  F       0.209089     -2.641600      3.604307
  C      -7.546776     -0.670933      4.532980
  C      -8.025820     -2.047046      4.072812
  N      -6.906226     -2.763864      3.478188
  C      -7.081448     -4.151033      3.064033
  C      -7.706655     -5.086773      4.166367
  C      -6.769520     -5.033549      5.346263
  F      -6.653988     -6.248038      6.020670
  C      -0.574429     -3.355004      7.587501
  C      -0.934054     -4.206667      6.367124
  N      -2.381969     -4.209947      6.059506
  C      -3.301451     -5.325808      6.508998
  C      -2.729646     -6.277625      7.565994
  C      -3.858783     -7.096680      8.179155
  F      -3.317313     -8.113499      8.970105
  H      -5.853889      0.273890      0.409220
  H      -5.689304      0.626137      2.151526
  H      -6.353522     -0.935706      1.632880
  H      -3.460872      0.032486      1.282126
  H      -4.107171     -1.408072      0.464773
  H      -4.594789     -2.318244      2.607012
  H      -2.065397     -1.911762      1.719910
  H      -2.013641     -1.745418      4.740112
  H      -2.138758     -0.267594      3.749751
  H      -0.022565     -0.939660      2.537497
  H       0.237894     -0.748231      4.312635
  H      -7.149810     -0.097165      3.682120
  H      -6.745346     -0.778203      5.277408
  H      -8.374832     -0.113223      4.986136
  H      -8.821562     -1.934072      3.318895
  H      -8.474012     -2.575844      4.938842
  H      -6.110902     -2.753716      4.130271
  H      -7.756746     -4.162069      2.188190
  H      -8.730163     -4.768185      4.396039
  H      -7.745687     -6.117809      3.789143
  H      -5.763475     -4.830174      4.855347
  H      -7.015855     -4.285662      6.112095
  H      -0.920658     -2.323213      7.445537
  H       0.513075     -3.345262      7.723563
  H      -1.038380     -3.747301      8.501153
  H      -0.421397     -3.792658      5.489063
  H      -0.572607     -5.236394      6.506886
  H      -2.501588     -4.280602      5.041180
  H      -4.150370     -4.822522      7.002626
  H      -1.988829     -6.969893      7.142872
  H      -2.237849     -5.690291      8.352350
  H      -4.496570     -6.476559      8.827671
  H      -4.480155     -7.568202      7.402872
  N      -3.760400     -3.150486      5.393364
  H      -3.654303     -2.429753      6.115024
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.066640424975
  N      -2.621396     -3.548280      2.930810
  C      -1.905854     -4.311803      1.902196
  C      -2.082854     -5.800606      2.141710
  N      -3.486181     -6.089857      2.537856
  C      -4.383992     -6.127124      1.349250
  C      -5.798494     -5.769978      1.773418
  N      -5.760287     -4.646780      2.721073
  Mo     -4.126693     -4.488620      3.872455
  N      -3.816066     -5.954792      5.301700
  C      -3.092061     -7.110645      4.756033
  C      -3.572506     -7.347928      3.334054
  H      -3.295335     -8.034853      5.326245
  H      -1.995181     -6.958954      4.777905
  H      -4.632703     -7.638818      3.372086
  H      -2.997091     -8.158643      2.858834
  H      -6.378451     -5.499845      0.874026
  H      -6.302220     -6.647339      2.222693
  H      -4.026221     -5.362020      0.646896
  H      -4.347928     -7.109923      0.852270
  H      -0.826971     -4.086067      1.923029
  H      -2.273161     -4.030752      0.896103
  H      -1.431335     -6.101175      2.974556
  H      -1.799269     -6.383382      1.251235
  C      -5.580214     -0.113456      1.395649
  C      -4.185504     -0.733777      1.356226
  N      -3.938395     -1.490168      2.591114
  C      -2.577056     -2.089406      2.673254
  C      -1.763296     -1.319249      3.739083
  C      -0.264048     -1.348288      3.512495
  F       0.229834     -2.682582      3.585909
  C      -7.568960     -0.653382      4.496003
  C      -8.048584     -2.039706      4.066627
  N      -6.922838     -2.765865      3.488700
  C      -7.096259     -4.162298      3.092157
  C      -7.720754     -5.091404      4.196823
  C      -6.796976     -5.042195      5.389018
  F      -6.694860     -6.256659      6.069582
  C      -0.616648     -3.313533      7.630707
  C      -0.931019     -4.172367      6.405828
  N      -2.376712     -4.220719      6.070150
  C      -3.287075     -5.354714      6.506994
  C      -2.705500     -6.295458      7.562272
  C      -3.822431     -7.135054      8.167861
  F      -3.261207     -8.146511      8.966826
  H      -5.824253      0.334446      0.421551
  H      -5.646896      0.667364      2.169798
  H      -6.324961     -0.884877      1.638055
  H      -3.417005      0.053089      1.275198
  H      -4.090977     -1.369898      0.450384
  H      -4.599306     -2.273934      2.600213
  H      -2.058419     -1.926124      1.707619
  H      -1.989567     -1.744651      4.725812
  H      -2.094235     -0.270363      3.725807
  H       0.005756     -0.974483      2.511466
  H       0.272164     -0.776757      4.285009
  H      -7.166249     -0.097263      3.632844
  H      -6.768269     -0.741721      5.246766
  H      -8.397193     -0.080785      4.935944
  H      -8.842463     -1.944853      3.306570
  H      -8.501337     -2.552716      4.941195
  H      -6.125695     -2.735996      4.144683
  H      -7.767074     -4.180065      2.214256
  H      -8.745684     -4.766082      4.418659
  H      -7.760193     -6.126094      3.824406
  H      -5.787810     -4.844652      4.907938
  H      -7.038089     -4.288262      6.150201
  H      -0.986622     -2.288546      7.483821
  H       0.469777     -3.273572      7.787994
  H      -1.085059     -3.717200      8.540022
  H      -0.417449     -3.745809      5.533363
  H      -0.551056     -5.196924      6.547780
  H      -2.464355     -4.284243      5.052959
  H      -4.147634     -4.863059      6.987617
  H      -1.947522     -6.974497      7.143079
  H      -2.227637     -5.698321      8.352033
  H      -4.476435     -6.526147      8.812185
  H      -4.431521     -7.618306      7.387956
  N      -3.837614     -3.169426      5.347421
  H      -3.789346     -2.432326      6.053998
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5420.188214312288
  N      -2.623076     -3.553037      2.927102
  C      -1.914017     -4.315146      1.888709
  C      -2.083424     -5.802981      2.124613
  N      -3.486178     -6.097402      2.529881
  C      -4.397884     -6.129318      1.348891
  C      -5.806528     -5.774508      1.790636
  N      -5.761843     -4.651087      2.742755
  Mo     -4.122186     -4.489406      3.881822
  N      -3.790435     -5.972141      5.287608
  C      -3.066307     -7.127662      4.737235
  C      -3.562172     -7.362266      3.322943
  H      -3.264989     -8.053077      5.307714
  H      -1.969931     -6.975960      4.754842
  H      -4.622213     -7.654653      3.367611
  H      -2.991702     -8.169568      2.834903
  H      -6.395060     -5.499229      0.898252
  H      -6.308702     -6.651681      2.241858
  H      -4.045424     -5.361285      0.646272
  H      -4.363507     -7.110312      0.847382
  H      -0.835956     -4.084571      1.904415
  H      -2.288608     -4.030026      0.886768
  H      -1.426531     -6.108147      2.952387
  H      -1.806348     -6.384432      1.230582
  C      -5.553046     -0.084296      1.400760
  C      -4.162995     -0.713332      1.352486
  N      -3.925294     -1.477166      2.586359
  C      -2.570785     -2.089763      2.667114
  C      -1.742023     -1.331390      3.724390
  C      -0.245715     -1.372778      3.494456
  F       0.244555     -2.714505      3.568422
  C      -7.593065     -0.638378      4.468861
  C      -8.066398     -2.033270      4.061402
  N      -6.932824     -2.763587      3.499611
  C      -7.103623     -4.166128      3.117238
  C      -7.729354     -5.088012      4.223155
  C      -6.818168     -5.042066      5.426117
  F      -6.730232     -6.256050      6.113198
  C      -0.655518     -3.285251      7.671769
  C      -0.925055     -4.150440      6.443402
  N      -2.364613     -4.230183      6.077117
  C      -3.269580     -5.374138      6.501193
  C      -2.683468     -6.307118      7.556118
  C      -3.791403     -7.161845      8.155170
  F      -3.217383     -8.167944      8.960513
  H      -5.800207      0.375019      0.431309
  H      -5.619215      0.688636      2.184330
  H      -6.302702     -0.855016      1.636463
  H      -3.384979      0.065275      1.276038
  H      -4.075097     -1.343093      0.441081
  H      -4.602886     -2.246748      2.594760
  H      -2.056423     -1.938535      1.697307
  H      -1.971393     -1.750462      4.714782
  H      -2.061865     -0.277979      3.710720
  H       0.025027     -1.001548      2.492166
  H       0.296763     -0.802359      4.263718
  H      -7.185068     -0.094597      3.598968
  H      -6.795726     -0.709116      5.226707
  H      -8.424344     -0.057796      4.895510
  H      -8.856232     -1.955063      3.294426
  H      -8.523738     -2.535446      4.940549
  H      -6.137276     -2.716758      4.158793
  H      -7.769737     -4.189932      2.236714
  H      -8.754964     -4.756063      4.436727
  H      -7.770256     -6.125404      3.855585
  H      -5.806677     -4.851634      4.956381
  H      -7.055140     -4.281940      6.182304
  H      -1.041817     -2.266425      7.515976
  H       0.427209     -3.221975      7.854596
  H      -1.134432     -3.695559      8.574174
  H      -0.404532     -3.717332      5.577896
  H      -0.531555     -5.170300      6.592513
  H      -2.424135     -4.286946      5.061029
  H      -4.140640     -4.890160      6.969282
  H      -1.912610     -6.975851      7.141057
  H      -2.217193     -5.703008      8.348459
  H      -4.458277     -6.562153      8.795403
  H      -4.390481     -7.654406      7.372886
  N      -3.908703     -3.194217      5.289858
  H      -3.902675     -2.443598      5.981815
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.113275463184
  N      -2.612627     -3.549735      2.947317
  C      -1.912481     -4.307543      1.895019
  C      -2.079799     -5.793674      2.124238
  N      -3.484365     -6.087744      2.531095
  C      -4.403929     -6.105222      1.354058
  C      -5.807764     -5.753478      1.810267
  N      -5.758489     -4.633906      2.770362
  Mo     -4.114804     -4.479737      3.901682
  N      -3.770052     -5.984400      5.279255
  C      -3.054838     -7.143424      4.721137
  C      -3.561192     -7.363223      3.311565
  H      -3.258677     -8.071142      5.286636
  H      -1.957715     -7.000692      4.738360
  H      -4.622799     -7.651112      3.356994
  H      -2.998222     -8.167154      2.808588
  H      -6.402171     -5.469890      0.924338
  H      -6.309603     -6.632194      2.258686
  H      -4.052593     -5.331051      0.657004
  H      -4.371670     -7.081585      0.842767
  H      -0.834615     -4.074875      1.903639
  H      -2.295857     -4.014487      0.898873
  H      -1.421776     -6.107187      2.948675
  H      -1.807968     -6.372405      1.226362
  C      -5.539186     -0.104518      1.336426
  C      -4.143969     -0.722403      1.310183
  N      -3.921538     -1.474020      2.556041
  C      -2.567519     -2.084820      2.656956
  C      -1.744049     -1.308945      3.702333
  C      -0.246701     -1.359956      3.494762
  F       0.244221     -2.703566      3.608609
  C      -7.636711     -0.617353      4.463298
  C      -8.092605     -2.021061      4.068095
  N      -6.945064     -2.745866      3.523763
  C      -7.106295     -4.152608      3.148482
  C      -7.732068     -5.073993      4.251545
  C      -6.834614     -5.031531      5.465805
  F      -6.759087     -6.246154      6.156236
  C      -0.660585     -3.299063      7.711037
  C      -0.903122     -4.164245      6.479210
  N      -2.338366     -4.256236      6.091881
  C      -3.249207     -5.400981      6.503504
  C      -2.664257     -6.339758      7.550296
  C      -3.769663     -7.202090      8.141467
  F      -3.190764     -8.212888      8.944408
  H      -5.779602      0.349948      0.361778
  H      -5.627990      0.669495      2.117906
  H      -6.286104     -0.882097      1.563142
  H      -3.367653      0.058933      1.239218
  H      -4.039529     -1.357208      0.403640
  H      -4.605697     -2.237513      2.564934
  H      -2.050511     -1.957511      1.685439
  H      -1.989787     -1.700218      4.701400
  H      -2.058513     -0.253743      3.659434
  H       0.039365     -1.013206      2.487503
  H       0.286399     -0.770213      4.256218
  H      -7.222908     -0.079062      3.591754
  H      -6.846549     -0.669636      5.231398
  H      -8.477151     -0.037332      4.875083
  H      -8.875172     -1.960162      3.291471
  H      -8.555262     -2.519753      4.946967
  H      -6.154188     -2.682419      4.188905
  H      -7.766909     -4.180898      2.264628
  H      -8.759641     -4.740471      4.456932
  H      -7.770344     -6.112706      3.884998
  H      -5.820356     -4.846704      5.008002
  H      -7.070307     -4.267407      6.218290
  H      -1.052354     -2.282041      7.550612
  H       0.419332     -3.225580      7.912511
  H      -1.149256     -3.712773      8.607916
  H      -0.375786     -3.728050      5.619036
  H      -0.506743     -5.183807      6.631090
  H      -2.379680     -4.302014      5.079144
  H      -4.123131     -4.917930      6.966831
  H      -1.889322     -7.003118      7.131959
  H      -2.200415     -5.739139      8.347496
  H      -4.440906     -6.608976      8.783630
  H      -4.366128     -7.692849      7.355728
  N      -3.941888     -3.219904      5.258268
  H      -3.941137     -2.444043      5.919803
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.132193619377
  N      -2.615372     -3.560982      2.952542
  C      -1.919181     -4.310200      1.886605
  C      -2.080652     -5.794145      2.117761
  N      -3.483528     -6.089639      2.534366
  C      -4.414552     -6.103528      1.366977
  C      -5.814454     -5.752122      1.836462
  N      -5.763599     -4.629010      2.794174
  Mo     -4.115362     -4.472398      3.912423
  N      -3.743012     -5.985972      5.264468
  C      -3.031899     -7.147909      4.709460
  C      -3.552054     -7.368780      3.309917
  H      -3.232167     -8.072717      5.281006
  H      -1.935152     -7.005619      4.721447
  H      -4.613075     -7.656790      3.361771
  H      -2.995165     -8.170357      2.796426
  H      -6.414835     -5.466958      0.955289
  H      -6.315162     -6.629137      2.288598
  H      -4.067830     -5.329011      0.667957
  H      -4.383592     -7.079249      0.854565
  H      -0.842548     -4.071033      1.890394
  H      -2.309175     -4.011487      0.895024
  H      -1.418024     -6.110238      2.937418
  H      -1.815636     -6.374337      1.218697
  C      -5.519603     -0.086547      1.346927
  C      -4.126640     -0.707550      1.316593
  N      -3.911434     -1.469367      2.558428
  C      -2.562552     -2.089197      2.657548
  C      -1.728926     -1.323915      3.702511
  C      -0.233044     -1.384377      3.501389
  F       0.253121     -2.730756      3.617226
  C      -7.699978     -0.600567      4.415648
  C      -8.128889     -2.016665      4.039739
  N      -6.963597     -2.735140      3.523560
  C      -7.115110     -4.146343      3.166020
  C      -7.746427     -5.057749      4.268333
  C      -6.867641     -5.016937      5.496317
  F      -6.810612     -6.231453      6.191373
  C      -0.665250     -3.294759      7.730200
  C      -0.874919     -4.166368      6.498916
  N      -2.302652     -4.270664      6.091100
  C      -3.218004     -5.411854      6.497643
  C      -2.632256     -6.354326      7.538282
  C      -3.732491     -7.221755      8.129862
  F      -3.147267     -8.232960      8.929752
  H      -5.760417      0.379562      0.377938
  H      -5.612390      0.676853      2.137827
  H      -6.269200     -0.865587      1.561987
  H      -3.345573      0.069586      1.254174
  H      -4.023064     -1.334067      0.404353
  H      -4.607542     -2.221942      2.562927
  H      -2.048576     -1.973924      1.683975
  H      -1.982055     -1.709525      4.702994
  H      -2.033570     -0.265334      3.659026
  H       0.059694     -1.039017      2.495730
  H       0.300372     -0.796147      4.263330
  H      -7.279049     -0.071801      3.542344
  H      -6.921898     -0.625477      5.197505
  H      -8.553737     -0.023888      4.804039
  H      -8.899259     -1.981812      3.249443
  H      -8.599044     -2.508193      4.918578
  H      -6.182297     -2.649354      4.194687
  H      -7.766185     -4.185024      2.275966
  H      -8.775538     -4.719909      4.459495
  H      -7.783219     -6.098780      3.907810
  H      -5.848548     -4.839997      5.058232
  H      -7.103609     -4.247425      6.243335
  H      -1.064257     -2.282157      7.558566
  H       0.409575     -3.207116      7.953807
  H      -1.165161     -3.708462      8.621060
  H      -0.340291     -3.731550      5.642533
  H      -0.472237     -5.182920      6.660696
  H      -2.329331     -4.310608      5.083964
  H      -4.094544     -4.928668      6.958436
  H      -1.855742     -7.013517      7.116064
  H      -2.167628     -5.754814      8.335735
  H      -4.404887     -6.633724      8.775057
  H      -4.330127     -7.713669      7.345975
  N      -3.982071     -3.247583      5.198185
  H      -3.999379     -2.461173      5.847427
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.134470963932
  N      -2.615227     -3.553712      2.954588
  C      -1.927534     -4.304649      1.885719
  C      -2.083147     -5.790228      2.116750
  N      -3.483962     -6.085541      2.533697
  C      -4.419233     -6.089768      1.368757
  C      -5.818666     -5.740299      1.845806
  N      -5.768516     -4.619522      2.807657
  Mo     -4.116265     -4.464852      3.918487
  N      -3.738356     -5.977624      5.258547
  C      -3.029419     -7.142499      4.702202
  C      -3.555859     -7.363595      3.306048
  H      -3.229846     -8.065405      5.276913
  H      -1.932389     -7.001098      4.709608
  H      -4.616449     -7.650414      3.360735
  H      -3.000880     -8.164640      2.789818
  H      -6.423042     -5.453853      0.967733
  H      -6.316232     -6.619545      2.296835
  H      -4.074239     -5.310848      0.673852
  H      -4.390692     -7.061870      0.849608
  H      -0.851647     -4.062431      1.884185
  H      -2.321938     -4.001339      0.896063
  H      -1.418148     -6.106239      2.934345
  H      -1.819524     -6.369371      1.216584
  C      -5.483867     -0.092964      1.258453
  C      -4.091694     -0.718227      1.275713
  N      -3.905793     -1.457471      2.536078
  C      -2.557925     -2.081238      2.660959
  C      -1.733433     -1.319661      3.712276
  C      -0.235771     -1.405992      3.533352
  F       0.226384     -2.758173      3.668751
  C      -7.740292     -0.611458      4.461961
  C      -8.152347     -2.025840      4.067749
  N      -6.978818     -2.730940      3.552064
  C      -7.120106     -4.141323      3.184791
  C      -7.748471     -5.054342      4.279852
  C      -6.874861     -5.019204      5.509182
  F      -6.822246     -6.237356      6.197695
  C      -0.667363     -3.290110      7.734057
  C      -0.874302     -4.159940      6.500229
  N      -2.297758     -4.265118      6.091366
  C      -3.209447     -5.411236      6.494737
  C      -2.620232     -6.362085      7.527911
  C      -3.717641     -7.235559      8.115428
  F      -3.129780     -8.250462      8.907448
  H      -5.698881      0.353704      0.274643
  H      -5.594905      0.686472      2.030410
  H      -6.241046     -0.865852      1.469384
  H      -3.308136      0.056161      1.215705
  H      -3.967824     -1.363531      0.379395
  H      -4.606960     -2.203416      2.546115
  H      -2.030764     -1.968841      1.695706
  H      -2.008749     -1.690717      4.712207
  H      -2.019257     -0.256315      3.654289
  H       0.077210     -1.075123      2.528978
  H       0.296381     -0.818982      4.296960
  H      -7.318667     -0.068546      3.598409
  H      -6.968215     -0.637372      5.248951
  H      -8.601872     -0.047275      4.850527
  H      -8.917830     -1.989960      3.272902
  H      -8.624034     -2.530202      4.938273
  H      -6.203013     -2.645120      4.228576
  H      -7.770335     -4.179940      2.294148
  H      -8.777697     -4.717863      4.471621
  H      -7.786396     -6.093766      3.914010
  H      -5.852697     -4.837932      5.075746
  H      -7.117332     -4.249727      6.254124
  H      -1.067270     -2.277685      7.564041
  H       0.406723     -3.201648      7.959582
  H      -1.167936     -3.706242      8.623244
  H      -0.340229     -3.722175      5.645225
  H      -0.469158     -5.175782      6.660459
  H      -2.325871     -4.304884      5.078569
  H      -4.086200     -4.929545      6.959124
  H      -1.844084     -7.016852      7.099018
  H      -2.154023     -5.768005      8.328385
  H      -4.390166     -6.653427      8.765571
  H      -4.315701     -7.723710      7.329888
  N      -3.981858     -3.247081      5.201917
  H      -3.977212     -2.448805      5.833627
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.137728283888
  N      -2.603488     -3.573205      2.959878
  C      -1.928000     -4.329318      1.892424
  C      -2.073899     -5.819545      2.126859
  N      -3.469431     -6.113886      2.540316
  C      -4.406322     -6.102544      1.373844
  C      -5.807344     -5.745052      1.851198
  N      -5.762042     -4.627368      2.819173
  Mo     -4.113256     -4.472568      3.930841
  N      -3.732759     -5.970321      5.251632
  C      -3.024410     -7.142493      4.704282
  C      -3.551299     -7.381085      3.317539
  H      -3.223346     -8.056590      5.293581
  H      -1.927109     -7.001023      4.709176
  H      -4.611679     -7.662028      3.373713
  H      -3.000116     -8.189282      2.809168
  H      -6.407738     -5.451362      0.972889
  H      -6.310969     -6.623888      2.295416
  H      -4.054686     -5.323414      0.682967
  H      -4.384210     -7.071948      0.850208
  H      -0.854552     -4.076559      1.887336
  H      -2.325188     -4.024730      0.901553
  H      -1.408892     -6.131787      2.945096
  H      -1.808810     -6.399624      1.227920
  C      -5.509470     -0.062230      1.363872
  C      -4.120771     -0.700610      1.340366
  N      -3.914065     -1.474164      2.575960
  C      -2.553822     -2.095041      2.661465
  C      -1.702802     -1.331637      3.696915
  C      -0.211109     -1.410858      3.474152
  F       0.258627     -2.758458      3.585882
  C      -7.762935     -0.596512      4.391507
  C      -8.158043     -2.018538      4.008470
  N      -6.971943     -2.729522      3.532713
  C      -7.110294     -4.140342      3.180356
  C      -7.751505     -5.042166      4.280539
  C      -6.891055     -4.997594      5.521802
  F      -6.866808     -6.209479      6.223108
  C      -0.684779     -3.280906      7.741472
  C      -0.875991     -4.154908      6.508792
  N      -2.296441     -4.262651      6.091066
  C      -3.200125     -5.407582      6.491068
  C      -2.607591     -6.365211      7.515799
  C      -3.699264     -7.248299      8.099418
  F      -3.107063     -8.261762      8.884709
  H      -5.737290      0.411792      0.397323
  H      -5.598862      0.696901      2.156582
  H      -6.270134     -0.832688      1.566519
  H      -3.333864      0.070051      1.285451
  H      -4.016722     -1.323370      0.426376
  H      -4.615106     -2.221609      2.577947
  H      -2.053383     -1.982155      1.682119
  H      -1.950699     -1.701335      4.704221
  H      -1.993793     -0.269780      3.650746
  H       0.071438     -1.072192      2.464155
  H       0.340907     -0.826460      4.224692
  H      -7.320337     -0.066220      3.532948
  H      -7.013932     -0.606374      5.200060
  H      -8.636238     -0.030448      4.746579
  H      -8.902563     -1.998614      3.194152
  H      -8.650402     -2.511143      4.873473
  H      -6.217193     -2.636628      4.226714
  H      -7.751761     -4.189733      2.283536
  H      -8.780694     -4.700082      4.458363
  H      -7.791825     -6.084095      3.925719
  H      -5.864732     -4.831218      5.101327
  H      -7.141091     -4.206161      6.241103
  H      -1.088153     -2.271924      7.564817
  H       0.385628     -3.186042      7.977584
  H      -1.191523     -3.696649      8.626066
  H      -0.338723     -3.716056      5.656957
  H      -0.463423     -5.166558      6.675224
  H      -2.321744     -4.307311      5.078901
  H      -4.080295     -4.930371      6.960850
  H      -1.830042     -7.012009      7.080296
  H      -2.141163     -5.775483      8.318726
  H      -4.375375     -6.674786      8.752634
  H      -4.294127     -7.736799      7.312792
  N      -3.989138     -3.262995      5.195765
  H      -3.957834     -2.461392      5.817162
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.141735858893
  N      -2.610661     -3.574251      2.950787
  C      -1.943217     -4.336931      1.882489
  C      -2.083626     -5.823447      2.124618
  N      -3.476157     -6.115687      2.544815
  C      -4.410464     -6.095253      1.382569
  C      -5.812908     -5.751007      1.868335
  N      -5.772357     -4.633324      2.831083
  Mo     -4.117803     -4.467607      3.925163
  N      -3.726926     -5.960329      5.245129
  C      -3.027516     -7.136279      4.710055
  C      -3.553088     -7.382569      3.319512
  H      -3.232099     -8.039850      5.311618
  H      -1.930806     -6.996167      4.711434
  H      -4.610519     -7.675122      3.376218
  H      -2.992855     -8.182734      2.808990
  H      -6.422794     -5.464507      0.994962
  H      -6.303855     -6.634076      2.317369
  H      -4.059252     -5.316356      0.692579
  H      -4.387714     -7.063297      0.857531
  H      -0.870682     -4.079381      1.863622
  H      -2.339366     -4.026918      0.896290
  H      -1.414516     -6.134371      2.938424
  H      -1.821631     -6.402254      1.224613
  C      -5.466671     -0.033046      1.347822
  C      -4.088650     -0.685970      1.350330
  N      -3.908328     -1.476327      2.578745
  C      -2.558012     -2.097460      2.664596
  C      -1.700489     -1.348435      3.703097
  C      -0.210526     -1.444998      3.471096
  F       0.240831     -2.793982      3.571140
  C      -7.802755     -0.602612      4.385303
  C      -8.177478     -2.027684      4.001120
  N      -6.983187     -2.733923      3.541837
  C      -7.113340     -4.144030      3.191265
  C      -7.749643     -5.043885      4.293149
  C      -6.897766     -4.996836      5.542028
  F      -6.890531     -6.205031      6.248084
  C      -0.730362     -3.280923      7.759137
  C      -0.890624     -4.144212      6.513825
  N      -2.298053     -4.253553      6.070033
  C      -3.192888     -5.397516      6.482224
  C      -2.576865     -6.367625      7.482102
  C      -3.653155     -7.252097      8.091399
  F      -3.044601     -8.260831      8.862302
  H      -5.663386      0.456836      0.384108
  H      -5.563171      0.715248      2.147432
  H      -6.242041     -0.795214      1.518445
  H      -3.296667      0.079690      1.319325
  H      -3.969539     -1.301202      0.433791
  H      -4.617418     -2.215905      2.570958
  H      -2.057492     -1.980173      1.685818
  H      -1.953292     -1.713486      4.710184
  H      -1.974170     -0.282416      3.661849
  H       0.069994     -1.104298      2.462022
  H       0.353618     -0.871421      4.219990
  H      -7.357679     -0.069955      3.532517
  H      -7.064659     -0.602187      5.202564
  H      -8.684957     -0.045496      4.727953
  H      -8.911745     -2.017479      3.178236
  H      -8.675799     -2.520687      4.861525
  H      -6.239264     -2.636890      4.241475
  H      -7.753851     -4.201546      2.293671
  H      -8.780587     -4.707618      4.467087
  H      -7.789798     -6.084969      3.938957
  H      -5.865724     -4.833286      5.140628
  H      -7.161369     -4.194219      6.244318
  H      -1.129726     -2.271485      7.582284
  H       0.332516     -3.188279      8.023235
  H      -1.257515     -3.705823      8.625766
  H      -0.339053     -3.697051      5.676278
  H      -0.471374     -5.152193      6.683526
  H      -2.321463     -4.285619      5.051958
  H      -4.070192     -4.927009      6.971609
  H      -1.810483     -7.008563      7.022412
  H      -2.091396     -5.784714      8.277908
  H      -4.315893     -6.680240      8.758695
  H      -4.264200     -7.743069      7.320141
  N      -3.989731     -3.253488      5.179039
  H      -3.899570     -2.441123      5.779774
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.145950398627
  N      -2.621201     -3.587485      2.956424
  C      -1.963990     -4.344550      1.881585
  C      -2.101045     -5.831250      2.110462
  N      -3.487159     -6.130410      2.541954
  C      -4.432853     -6.103360      1.392499
  C      -5.832986     -5.767428      1.894363
  N      -5.786168     -4.654319      2.857642
  Mo     -4.129414     -4.472299      3.936546
  N      -3.705519     -5.953978      5.231634
  C      -3.011443     -7.131428      4.702566
  C      -3.550748     -7.390965      3.321857
  H      -3.207888     -8.023042      5.322791
  H      -1.915549     -6.988355      4.686327
  H      -4.604682     -7.690627      3.393462
  H      -2.993162     -8.190063      2.807068
  H      -6.456280     -5.484547      1.029435
  H      -6.313126     -6.653952      2.347691
  H      -4.085287     -5.329168      0.696950
  H      -4.419422     -7.071216      0.866457
  H      -0.894038     -4.074884      1.856683
  H      -2.369929     -4.037736      0.898613
  H      -1.421297     -6.145090      2.913105
  H      -1.845959     -6.399084      1.201417
  C      -5.424319     -0.004213      1.336290
  C      -4.051562     -0.663418      1.373579
  N      -3.903249     -1.483846      2.585849
  C      -2.559805     -2.108626      2.680749
  C      -1.698122     -1.372603      3.729018
  C      -0.205724     -1.498325      3.523577
  F       0.220051     -2.847520      3.646231
  C      -7.864057     -0.596006      4.339477
  C      -8.199891     -2.028722      3.951324
  N      -6.983624     -2.733191      3.551478
  C      -7.114743     -4.142758      3.211693
  C      -7.764088     -5.027711      4.317914
  C      -6.929163     -4.972645      5.580267
  F      -6.952808     -6.171931      6.297874
  C      -0.746374     -3.253012      7.744675
  C      -0.888667     -4.119421      6.498163
  N      -2.290309     -4.237881      6.049572
  C      -3.163585     -5.388044      6.471455
  C      -2.527944     -6.371146      7.446945
  C      -3.585735     -7.277296      8.056579
  F      -2.959415     -8.277037      8.817185
  H      -5.577701      0.519307      0.383731
  H      -5.542659      0.716651      2.155813
  H      -6.211877     -0.764201      1.445888
  H      -3.260136      0.102849      1.384746
  H      -3.900948     -1.259727      0.449576
  H      -4.621590     -2.214783      2.558490
  H      -2.054869     -1.994289      1.702896
  H      -1.977114     -1.713734      4.736954
  H      -1.941831     -0.300234      3.673024
  H       0.095312     -1.172384      2.515973
  H       0.355341     -0.923218      4.273373
  H      -7.389101     -0.063567      3.505745
  H      -7.167616     -0.576944      5.191642
  H      -8.769291     -0.050353      4.634313
  H      -8.896798     -2.037058      3.097045
  H      -8.730596     -2.518959      4.793254
  H      -6.272134     -2.632270      4.280451
  H      -7.752140     -4.208380      2.311657
  H      -8.796438     -4.689914      4.479114
  H      -7.808227     -6.070732      3.971881
  H      -5.889072     -4.823922      5.212488
  H      -7.201971     -4.156709      6.264202
  H      -1.151601     -2.247531      7.563267
  H       0.311960     -3.152367      8.021191
  H      -1.279364     -3.681433      8.604945
  H      -0.339478     -3.662672      5.664264
  H      -0.446907     -5.116966      6.670216
  H      -2.322352     -4.275640      5.026129
  H      -4.041644     -4.932042      6.979456
  H      -1.760405     -6.992430      6.966684
  H      -2.036493     -5.797490      8.245427
  H      -4.255386     -6.720561      8.729433
  H      -4.192685     -7.775873      7.287419
  N      -4.004401     -3.261495      5.183047
  H      -3.868492     -2.468366      5.803159
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.148534077087
  N      -2.618760     -3.604086      2.941457
  C      -1.972318     -4.370624      1.865434
  C      -2.100694     -5.851937      2.106544
  N      -3.486007     -6.149532      2.542351
  C      -4.438708     -6.124389      1.404440
  C      -5.835719     -5.794662      1.913660
  N      -5.790353     -4.674632      2.864753
  Mo     -4.128229     -4.476809      3.925683
  N      -3.695492     -5.946958      5.220966
  C      -3.012189     -7.136098      4.710373
  C      -3.543759     -7.408005      3.324779
  H      -3.216073     -8.014923      5.345028
  H      -1.915700     -6.999058      4.692641
  H      -4.594727     -7.719239      3.392442
  H      -2.975327     -8.201954      2.813728
  H      -6.469444     -5.525816      1.051726
  H      -6.302837     -6.682218      2.378671
  H      -4.098558     -5.351920      0.703983
  H      -4.428385     -7.092976      0.878531
  H      -0.902554     -4.102423      1.822942
  H      -2.385200     -4.062986      0.885607
  H      -1.415866     -6.160929      2.906579
  H      -1.847473     -6.421165      1.197730
  C      -5.391140      0.068394      1.431741
  C      -4.029558     -0.611585      1.441144
  N      -3.887347     -1.491981      2.610816
  C      -2.551825     -2.124941      2.675010
  C      -1.663448     -1.403143      3.709929
  C      -0.176026     -1.540652      3.474609
  F       0.241823     -2.891585      3.569674
  C      -7.920646     -0.613297      4.312149
  C      -8.226314     -2.048233      3.910007
  N      -6.992798     -2.744749      3.550483
  C      -7.114518     -4.154773      3.213403
  C      -7.768585     -5.036328      4.317980
  C      -6.947172     -4.969692      5.589563
  F      -6.986300     -6.161831      6.317760
  C      -0.781614     -3.225774      7.745956
  C      -0.897438     -4.094634      6.496934
  N      -2.288915     -4.218783      6.026248
  C      -3.154734     -5.368886      6.461122
  C      -2.518072     -6.352438      7.436789
  C      -3.572490     -7.261370      8.047755
  F      -2.944802     -8.245904      8.823774
  H      -5.527182      0.648627      0.510021
  H      -5.500035      0.743547      2.290448
  H      -6.193157     -0.681796      1.489499
  H      -3.229743      0.144519      1.489921
  H      -3.881770     -1.165197      0.490280
  H      -4.615024     -2.211414      2.557675
  H      -2.064415     -2.012052      1.687992
  H      -1.931590     -1.737576      4.722505
  H      -1.892561     -0.326769      3.659739
  H       0.105542     -1.202740      2.465131
  H       0.403935     -0.976592      4.218712
  H      -7.426138     -0.071244      3.496314
  H      -7.254925     -0.587259      5.188129
  H      -8.842490     -0.080601      4.577546
  H      -8.894780     -2.063952      3.033337
  H      -8.779505     -2.544346      4.733610
  H      -6.305162     -2.640027      4.301813
  H      -7.748969     -4.226860      2.311421
  H      -8.805096     -4.707587      4.471378
  H      -7.806473     -6.080518      3.974202
  H      -5.898693     -4.824514      5.252041
  H      -7.233997     -4.149304      6.262996
  H      -1.182816     -2.220584      7.554680
  H       0.269931     -3.125227      8.047052
  H      -1.334003     -3.653312      8.594423
  H      -0.337949     -3.633329      5.673236
  H      -0.443779     -5.085313      6.676941
  H      -2.319077     -4.270215      4.996876
  H      -4.035775     -4.916184      6.969054
  H      -1.747134     -6.968730      6.956848
  H      -2.027526     -5.778422      8.235853
  H      -4.252690     -6.702095      8.708080
  H      -4.170152     -7.774584      7.280910
  N      -4.004037     -3.254002      5.158996
  H      -3.787454     -2.446852      5.733764
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.150299443303
  N      -2.624240     -3.616182      2.933827
  C      -1.982743     -4.381676      1.855411
  C      -2.107564     -5.862001      2.095248
  N      -3.491672     -6.163370      2.534251
  C      -4.455286     -6.143662      1.406702
  C      -5.848275     -5.823241      1.929702
  N      -5.799157     -4.697046      2.870447
  Mo     -4.135395     -4.481408      3.917633
  N      -3.684059     -5.939353      5.205976
  C      -3.009752     -7.138276      4.707289
  C      -3.537386     -7.420392      3.320058
  H      -3.217125     -8.007571      5.353003
  H      -1.912555     -7.005440      4.686681
  H      -4.583699     -7.747545      3.385550
  H      -2.955934     -8.205467      2.809924
  H      -6.496824     -5.570492      1.073742
  H      -6.299371     -6.712303      2.408186
  H      -4.124271     -5.373917      0.698590
  H      -4.448858     -7.113533      0.881772
  H      -0.914064     -4.111028      1.803681
  H      -2.404983     -4.076225      0.878266
  H      -1.418492     -6.171988      2.891347
  H      -1.856510     -6.426714      1.182699
  C      -5.355403      0.112716      1.479841
  C      -3.997881     -0.574011      1.489399
  N      -3.875759     -1.497567      2.626699
  C      -2.545653     -2.134910      2.681203
  C      -1.641798     -1.424785      3.712407
  C      -0.157282     -1.588408      3.474622
  F       0.241228     -2.944012      3.568615
  C      -7.959767     -0.621423      4.287213
  C      -8.243452     -2.056372      3.868406
  N      -6.996959     -2.753761      3.553242
  C      -7.117396     -4.163504      3.217480
  C      -7.778033     -5.040515      4.324217
  C      -6.969932     -4.966487      5.605855
  F      -7.024852     -6.154962      6.341478
  C      -0.805216     -3.196417      7.733253
  C      -0.902500     -4.067060      6.483026
  N      -2.287995     -4.200515      5.998743
  C      -3.145336     -5.351355      6.448734
  C      -2.493502     -6.338761      7.409853
  C      -3.538149     -7.242775      8.044040
  F      -2.899196     -8.213484      8.827669
  H      -5.463437      0.739472      0.585080
  H      -5.479653      0.745237      2.368327
  H      -6.164258     -0.632639      1.476944
  H      -3.197075      0.177782      1.579397
  H      -3.833158     -1.093916      0.522147
  H      -4.611355     -2.207980      2.552311
  H      -2.061645     -2.021896      1.691206
  H      -1.919056     -1.741294      4.728276
  H      -1.845220     -0.343159      3.653647
  H       0.125100     -1.253291      2.464140
  H       0.432385     -1.030269      4.215938
  H      -7.437149     -0.071806      3.494722
  H      -7.330947     -0.595029      5.190205
  H      -8.894749     -0.094730      4.517705
  H      -8.879474     -2.073210      2.967761
  H      -8.824958     -2.555770      4.670215
  H      -6.336997     -2.650453      4.330190
  H      -7.750994     -4.237398      2.314776
  H      -8.817174     -4.716701      4.471769
  H      -7.814114     -6.085711      3.982557
  H      -5.912930     -4.821860      5.301880
  H      -7.272374     -4.144893      6.271444
  H      -1.200009     -2.190034      7.534302
  H       0.241067     -3.099248      8.053824
  H      -1.374009     -3.621664      8.572441
  H      -0.335831     -3.605133      5.664636
  H      -0.439472     -5.051795      6.671491
  H      -2.322285     -4.259324      4.964449
  H      -4.023267     -4.901584      6.964998
  H      -1.729487     -6.953515      6.916737
  H      -1.988292     -5.767036      8.201998
  H      -4.213474     -6.674780      8.702432
  H      -4.143747     -7.769452      7.292739
  N      -4.012127     -3.249647      5.144318
  H      -3.807769     -2.488103      5.783331
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.151572302047
  N      -2.635369     -3.624586      2.927617
  C      -1.999940     -4.384942      1.841616
  C      -2.117088     -5.864173      2.080028
  N      -3.498448     -6.174016      2.525516
  C      -4.476916     -6.175644      1.413014
  C      -5.863963     -5.866014      1.950925
  N      -5.807456     -4.729473      2.875549
  Mo     -4.141830     -4.489239      3.911202
  N      -3.669591     -5.943417      5.193737
  C      -3.003653     -7.148255      4.702795
  C      -3.531561     -7.432236      3.316073
  H      -3.212815     -8.012961      5.353138
  H      -1.905745     -7.021322      4.680673
  H      -4.575093     -7.770138      3.380070
  H      -2.943750     -8.212630      2.806033
  H      -6.528532     -5.634624      1.101084
  H      -6.296447     -6.754418      2.448291
  H      -4.164320     -5.408410      0.693117
  H      -4.469928     -7.148839      0.893105
  H      -0.931632     -4.115713      1.778546
  H      -2.435998     -4.083453      0.870071
  H      -1.423100     -6.172422      2.872642
  H      -1.868153     -6.424739      1.163995
  C      -5.327810      0.167514      1.543396
  C      -3.974856     -0.525884      1.536648
  N      -3.866804     -1.493063      2.637499
  C      -2.547943     -2.143040      2.683446
  C      -1.633322     -1.439208      3.709663
  C      -0.150130     -1.621531      3.479428
  F       0.236744     -2.980666      3.584659
  C      -7.955451     -0.631096      4.260122
  C      -8.238876     -2.062961      3.828640
  N      -6.988571     -2.771971      3.550469
  C      -7.121906     -4.181841      3.220080
  C      -7.791656     -5.057542      4.327743
  C      -6.995802     -4.974097      5.617014
  F      -7.053360     -6.163714      6.355554
  C      -0.820697     -3.165757      7.719414
  C      -0.903496     -4.038463      6.469604
  N      -2.287725     -4.185527      5.980014
  C      -3.132011     -5.343229      6.437396
  C      -2.482350     -6.318205      7.410713
  C      -3.525797     -7.227937      8.038266
  F      -2.886931     -8.176354      8.851037
  H      -5.418470      0.840398      0.679958
  H      -5.459977      0.754828      2.462299
  H      -6.141483     -0.570475      1.489730
  H      -3.170472      0.217635      1.662338
  H      -3.803818     -1.008342      0.550804
  H      -4.609873     -2.192888      2.538014
  H      -2.065612     -2.035236      1.689824
  H      -1.920629     -1.737467      4.728103
  H      -1.818922     -0.354763      3.635790
  H       0.137526     -1.294347      2.467430
  H       0.440884     -1.062148      4.219134
  H      -7.403270     -0.082223      3.486110
  H      -7.356451     -0.612370      5.183892
  H      -8.894315     -0.098390      4.462229
  H      -8.847439     -2.072956      2.908941
  H      -8.848313     -2.558827      4.611614
  H      -6.348811     -2.670728      4.346189
  H      -7.756409     -4.249428      2.317392
  H      -8.834414     -4.741658      4.468643
  H      -7.818847     -6.104384      3.989508
  H      -5.933905     -4.825946      5.338917
  H      -7.313267     -4.159412      6.284604
  H      -1.216722     -2.160448      7.515568
  H       0.222226     -3.065372      8.051046
  H      -1.397500     -3.591444      8.553593
  H      -0.336977     -3.571101      5.653838
  H      -0.426934     -5.016621      6.659204
  H      -2.324513     -4.269026      4.944385
  H      -4.017255     -4.901524      6.944670
  H      -1.705666     -6.927510      6.929841
  H      -1.989374     -5.738957      8.205778
  H      -4.222128     -6.657762      8.673141
  H      -4.110341     -7.776652      7.285713
  N      -4.024174     -3.251648      5.136536
  H      -3.755263     -2.474595      5.729895
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.152655180415
  N      -2.625503     -3.632584      2.914121
  C      -1.996831     -4.397226      1.825197
  C      -2.110550     -5.874349      2.071505
  N      -3.493946     -6.182711      2.513023
  C      -4.481014     -6.203281      1.408972
  C      -5.863314     -5.892427      1.953675
  N      -5.802126     -4.741824      2.860863
  Mo     -4.135655     -4.490047      3.892992
  N      -3.664780     -5.938493      5.180722
  C      -3.018296     -7.160639      4.702014
  C      -3.533900     -7.441859      3.309112
  H      -3.249690     -8.021097      5.350986
  H      -1.917290     -7.056241      4.695710
  H      -4.577496     -7.781594      3.359157
  H      -2.939424     -8.221518      2.805291
  H      -6.537368     -5.683191      1.105159
  H      -6.284799     -6.776000      2.469358
  H      -4.181237     -5.436873      0.681214
  H      -4.472715     -7.178784      0.892629
  H      -0.926663     -4.139779      1.751616
  H      -2.443097     -4.097993      0.856914
  H      -1.419440     -6.180006      2.868293
  H      -1.859599     -6.437711      1.157305
  C      -5.315142      0.196731      1.640842
  C      -3.962084     -0.496296      1.588808
  N      -3.838404     -1.491140      2.661624
  C      -2.524388     -2.151428      2.672157
  C      -1.585766     -1.449119      3.675215
  C      -0.107141     -1.630652      3.417524
  F       0.286234     -2.993031      3.499425
  C      -7.966978     -0.657503      4.283659
  C      -8.244892     -2.075089      3.802327
  N      -6.986968     -2.783054      3.546264
  C      -7.121247     -4.192467      3.208528
  C      -7.798508     -5.070335      4.311955
  C      -7.016583     -4.980286      5.607749
  F      -7.070166     -6.176787      6.343335
  C      -0.850992     -3.135138      7.719089
  C      -0.910769     -4.011536      6.470888
  N      -2.289183     -4.170264      5.964442
  C      -3.137781     -5.328798      6.427825
  C      -2.490617     -6.293214      7.412414
  C      -3.538224     -7.188939      8.052605
  F      -2.902263     -8.117429      8.895439
  H      -5.423223      0.891023      0.795290
  H      -5.429787      0.761792      2.577144
  H      -6.129989     -0.540386      1.586772
  H      -3.152438      0.241893      1.716262
  H      -3.813067     -0.952738      0.586622
  H      -4.583733     -2.186326      2.552585
  H      -2.062495     -2.050692      1.668101
  H      -1.858767     -1.740294      4.699559
  H      -1.771349     -0.364052      3.598713
  H       0.160784     -1.291180      2.403722
  H       0.496041     -1.077931      4.153100
  H      -7.382085     -0.089593      3.546397
  H      -7.402211     -0.670185      5.229185
  H      -8.910511     -0.124469      4.466960
  H      -8.823219     -2.056777      2.863291
  H      -8.881003     -2.589421      4.551683
  H      -6.366952     -2.687221      4.360554
  H      -7.755731     -4.249494      2.305618
  H      -8.844313     -4.759962      4.445995
  H      -7.815393     -6.118595      3.974718
  H      -5.950397     -4.823642      5.350818
  H      -7.351083     -4.179348      6.283250
  H      -1.237888     -2.127741      7.504258
  H       0.185631     -3.038806      8.072761
  H      -1.448024     -3.554955      8.542998
  H      -0.332160     -3.551083      5.660551
  H      -0.436430     -4.988888      6.671661
  H      -2.320230     -4.275614      4.926883
  H      -4.027252     -4.888303      6.924617
  H      -1.712613     -6.909888      6.941042
  H      -1.998158     -5.707444      8.203759
  H      -4.239251     -6.602187      8.667641
  H      -4.117850     -7.757468      7.310572
  N      -4.023737     -3.241552      5.113785
  H      -3.775506     -2.484497      5.739505
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.153397076257
  N      -2.632073     -3.624454      2.910743
  C      -2.007188     -4.379930      1.813281
  C      -2.117737     -5.862381      2.058384
  N      -3.497880     -6.178590      2.502324
  C      -4.491531     -6.217164      1.400332
  C      -5.871381     -5.914693      1.957576
  N      -5.806718     -4.757737      2.857997
  Mo     -4.137821     -4.489954      3.885954
  N      -3.657389     -5.937269      5.174019
  C      -3.023012     -7.169092      4.696245
  C      -3.536487     -7.440539      3.299366
  H      -3.270782     -8.031879      5.337517
  H      -1.920277     -7.080258      4.701001
  H      -4.578956     -7.782865      3.342029
  H      -2.936743     -8.216461      2.795553
  H      -6.555658     -5.717832      1.114028
  H      -6.280938     -6.798262      2.482952
  H      -4.206826     -5.447429      0.668538
  H      -4.474786     -7.193453      0.886157
  H      -0.936674     -4.126842      1.732935
  H      -2.463055     -4.078781      0.849503
  H      -1.427798     -6.167705      2.857015
  H      -1.864975     -6.423534      1.143119
  C      -5.312226      0.202191      1.619406
  C      -3.951223     -0.479708      1.575324
  N      -3.834170     -1.470273      2.652416
  C      -2.522201     -2.143232      2.668455
  C      -1.590236     -1.442347      3.678443
  C      -0.111571     -1.635017      3.437386
  F       0.269541     -3.003979      3.528144
  C      -7.906741     -0.666083      4.314048
  C      -8.220139     -2.066338      3.801413
  N      -6.973747     -2.800379      3.553396
  C      -7.127768     -4.207607      3.210626
  C      -7.803934     -5.092492      4.314546
  C      -7.026868     -5.000747      5.614439
  F      -7.064007     -6.208508      6.340962
  C      -0.870221     -3.123371      7.720895
  C      -0.917940     -3.994775      6.470622
  N      -2.296479     -4.167339      5.958713
  C      -3.142519     -5.331279      6.422551
  C      -2.487928     -6.287166      7.407941
  C      -3.533182     -7.172865      8.065876
  F      -2.891307     -8.090603      8.920610
  H      -5.426978      0.886563      0.766125
  H      -5.440253      0.774929      2.550344
  H      -6.118179     -0.545391      1.572393
  H      -3.145505      0.262982      1.702800
  H      -3.797587     -0.938305      0.574549
  H      -4.579835     -2.165108      2.534343
  H      -2.051461     -2.045589      1.667341
  H      -1.877215     -1.729630      4.700581
  H      -1.772201     -0.357302      3.593524
  H       0.171541     -1.301299      2.425825
  H       0.487682     -1.088242      4.180553
  H      -7.284093     -0.106764      3.600375
  H      -7.364289     -0.714826      5.272001
  H      -8.836294     -0.104433      4.485322
  H      -8.780078     -2.012773      2.852606
  H      -8.882873     -2.576817      4.529895
  H      -6.359929     -2.713951      4.374259
  H      -7.765719     -4.248725      2.309736
  H      -8.851721     -4.786671      4.443984
  H      -7.809651     -6.141332      3.978988
  H      -5.961261     -4.830266      5.363065
  H      -7.375360     -4.215592      6.300487
  H      -1.258349     -2.115705      7.507876
  H       0.164338     -3.025242      8.081180
  H      -1.471485     -3.547699      8.539643
  H      -0.337205     -3.533463      5.661575
  H      -0.444563     -4.973235      6.669568
  H      -2.322235     -4.282437      4.923856
  H      -4.034480     -4.896360      6.915577
  H      -1.714819     -6.910124      6.935080
  H      -1.989510     -5.697502      8.192797
  H      -4.229174     -6.575653      8.676729
  H      -4.117619     -7.752440      7.336098
  N      -4.034733     -3.237697      5.109964
  H      -3.818337     -2.482908      5.752499
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5650.416733279752
  N      -2.625196     -3.623889      2.907156
  C      -2.006139     -4.378403      1.803494
  C      -2.116797     -5.861227      2.050326
  N      -3.495165     -6.176793      2.496531
  C      -4.492255     -6.226782      1.397012
  C      -5.872125     -5.919865      1.956919
  N      -5.802977     -4.760499      2.854803
  Mo     -4.130250     -4.490466      3.880278
  N      -3.645575     -5.937414      5.169883
  C      -3.027943     -7.176728      4.696926
  C      -3.537371     -7.438190      3.298114
  H      -3.296284     -8.038267      5.332053
  H      -1.924490     -7.105364      4.713900
  H      -4.580063     -7.779348      3.333322
  H      -2.934067     -8.213961      2.798351
  H      -6.557414     -5.723937      1.114249
  H      -6.283383     -6.800928      2.484711
  H      -4.215463     -5.455815      0.663421
  H      -4.471316     -7.203765      0.885801
  H      -0.934161     -4.131889      1.719678
  H      -2.466827     -4.078748      0.843319
  H      -1.427055     -6.162885      2.850590
  H      -1.862983     -6.424499      1.136887
  C      -5.320542      0.193564      1.641268
  C      -3.954893     -0.477614      1.583685
  N      -3.827665     -1.470794      2.657867
  C      -2.515041     -2.144902      2.660140
  C      -1.584037     -1.442814      3.669190
  C      -0.105677     -1.633844      3.428896
  F       0.272031     -3.005081      3.519301
  C      -7.877379     -0.674091      4.339985
  C      -8.205214     -2.057353      3.791021
  N      -6.963330     -2.803306      3.554493
  C      -7.125135     -4.208733      3.207636
  C      -7.806775     -5.093420      4.306613
  C      -7.038594     -5.000271      5.611456
  F      -7.072942     -6.215526      6.330546
  C      -0.886978     -3.104119      7.716625
  C      -0.922768     -3.979519      6.470286
  N      -2.299848     -4.167243      5.957744
  C      -3.143620     -5.337336      6.420740
  C      -2.487009     -6.285356      7.413419
  C      -3.531210     -7.169085      8.076194
  F      -2.887798     -8.078046      8.939851
  H      -5.455065      0.868315      0.783715
  H      -5.446749      0.772783      2.568183
  H      -6.118429     -0.563891      1.612917
  H      -3.152280      0.268883      1.705691
  H      -3.809289     -0.931346      0.579730
  H      -4.568271     -2.170235      2.529731
  H      -2.050090     -2.045464      1.658430
  H      -1.868953     -1.735312      4.690274
  H      -1.773884     -0.359248      3.585617
  H       0.180947     -1.300961      2.418500
  H       0.494043     -1.092321      4.175245
  H      -7.219795     -0.118418      3.655410
  H      -7.364608     -0.754064      5.311985
  H      -8.798005     -0.093932      4.494458
  H      -8.741738     -1.972453      2.831147
  H      -8.891845     -2.573153      4.492761
  H      -6.359113     -2.720583      4.381323
  H      -7.761983     -4.239948      2.305976
  H      -8.854686     -4.784035      4.424550
  H      -7.806166     -6.143554      3.976185
  H      -5.973116     -4.825092      5.362769
  H      -7.395264     -4.220925      6.299035
  H      -1.286677     -2.101815      7.500567
  H       0.146185     -2.991619      8.076230
  H      -1.483384     -3.532380      8.536368
  H      -0.345938     -3.517258      5.658869
  H      -0.445129     -4.955780      6.669598
  H      -2.317737     -4.297617      4.925976
  H      -4.040786     -4.908758      6.910145
  H      -1.714829     -6.911017      6.943456
  H      -1.990431     -5.691656      8.195841
  H      -4.229228     -6.569469      8.681868
  H      -4.111363     -7.757238      7.350112
  N      -4.037771     -3.237524      5.099939
  H      -3.859833     -2.476389      5.747036
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.153714304400
  N      -2.614705     -3.623445      2.900891
  C      -2.004217     -4.376354      1.788142
  C      -2.115030     -5.859962      2.038376
  N      -3.490761     -6.174749      2.487930
  C      -4.492749     -6.242124      1.392038
  C      -5.872787     -5.928590      1.955696
  N      -5.797151     -4.765353      2.849396
  Mo     -4.118751     -4.491287      3.870963
  N      -3.628491     -5.937055      5.163739
  C      -3.036169     -7.187525      4.698480
  C      -3.538420     -7.434871      3.296572
  H      -3.335768     -8.046155      5.324237
  H      -1.932413     -7.142524      4.734346
  H      -4.581180     -7.774644      3.320115
  H      -2.929158     -8.210289      2.803606
  H      -6.559564     -5.734345      1.114257
  H      -6.286496     -6.805798      2.487277
  H      -4.227851     -5.469450      0.655779
  H      -4.465242     -7.220163      0.885465
  H      -0.930197     -4.139565      1.698960
  H      -2.472167     -4.079334      0.833256
  H      -1.425690     -6.155713      2.841279
  H      -1.859399     -6.426744      1.127976
  C      -5.334689      0.179919      1.678445
  C      -3.961853     -0.473815      1.598530
  N      -3.818129     -1.472474      2.666420
  C      -2.504298     -2.147809      2.646824
  C      -1.574450     -1.443995      3.654299
  C      -0.096619     -1.631962      3.414226
  F       0.276372     -3.006479      3.503235
  C      -7.830669     -0.687877      4.379273
  C      -8.179873     -2.043049      3.775394
  N      -6.946316     -2.808339      3.555355
  C      -7.120725     -4.210888      3.202511
  C      -7.810545     -5.094970      4.294314
  C      -7.055680     -4.999202      5.606399
  F      -7.085479     -6.225439      6.314538
  C      -0.913644     -3.074568      7.709776
  C      -0.931052     -3.956076      6.469692
  N      -2.305452     -4.166625      5.955843
  C      -3.146116     -5.345593      6.417792
  C      -2.487078     -6.281954      7.421495
  C      -3.530176     -7.162229      8.091376
  F      -2.885054     -8.057898      8.968548
  H      -5.499825      0.841216      0.816546
  H      -5.458664      0.766820      2.600424
  H      -6.118917     -0.592647      1.676927
  H      -3.164521      0.278763      1.713210
  H      -3.828686     -0.918472      0.589167
  H      -4.550721     -2.178651      2.522061
  H      -2.048535     -2.045360      1.644101
  H      -1.855621     -1.744771      4.673777
  H      -1.776529     -0.362816      3.573339
  H       0.194574     -1.299820      2.405598
  H       0.504043     -1.098566      4.165206
  H      -7.121916     -0.141181      3.740001
  H      -7.364297     -0.815048      5.369274
  H      -8.735073     -0.078367      4.510409
  H      -8.679787     -1.910588      2.801433
  H      -8.901864     -2.564406      4.435714
  H      -6.356337     -2.731601      4.390665
  H      -7.755988     -4.227128      2.299947
  H      -8.858395     -4.780328      4.394985
  H      -7.800569     -6.147021      3.971981
  H      -5.990525     -4.816884      5.361675
  H      -7.424806     -4.228470      6.295783
  H      -1.330220     -2.080583      7.488627
  H       0.116917     -2.940708      8.068707
  H      -1.503169     -3.508190      8.530869
  H      -0.359670     -3.492871      5.654797
  H      -0.447163     -4.928937      6.670143
  H      -2.311477     -4.320112      4.929271
  H      -4.050886     -4.926241      6.901663
  H      -1.716465     -6.911946      6.956090
  H      -1.993212     -5.682450      8.200333
  H      -4.231170     -6.558801      8.688994
  H      -4.103840     -7.763122      7.370978
  N      -4.042008     -3.235839      5.084352
  H      -3.919781     -2.465534      5.734211
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.154066468652
  N      -2.622332     -3.623904      2.907143
  C      -2.006012     -4.380431      1.803161
  C      -2.117800     -5.863576      2.050028
  N      -3.496121     -6.177144      2.496291
  C      -4.492613     -6.223295      1.396277
  C      -5.872232     -5.916059      1.956781
  N      -5.802397     -4.757854      2.855832
  Mo     -4.128897     -4.489460      3.880687
  N      -3.644975     -5.934856      5.169042
  C      -3.032220     -7.176593      4.695326
  C      -3.541642     -7.438170      3.296602
  H      -3.303902     -8.036710      5.331015
  H      -1.928470     -7.108884      4.712381
  H      -4.584930     -7.776888      3.331542
  H      -2.939683     -8.215386      2.797344
  H      -6.557116     -5.717557      1.114358
  H      -6.284759     -6.797486      2.482967
  H      -4.214826     -5.451647      0.663889
  H      -4.472516     -7.199882      0.884425
  H      -0.933804     -4.135178      1.718565
  H      -2.466319     -4.078811      0.842887
  H      -1.427556     -6.165653      2.849758
  H      -1.864451     -6.427064      1.136594
  C      -5.320306      0.189254      1.628923
  C      -3.953011     -0.479813      1.577910
  N      -3.826419     -1.470349      2.655127
  C      -2.512055     -2.144609      2.659737
  C      -1.582486     -1.442499      3.671148
  C      -0.103358     -1.634674      3.435528
  F       0.272248     -3.005845      3.527710
  C      -7.883144     -0.675154      4.348147
  C      -8.206666     -2.057360      3.793923
  N      -6.963380     -2.800943      3.557559
  C      -7.123652     -4.205711      3.208875
  C      -7.805400     -5.091328      4.306677
  C      -7.038193     -4.998939      5.612800
  F      -7.072336     -6.214376      6.330541
  C      -0.892780     -3.102659      7.718575
  C      -0.924610     -3.977874      6.471989
  N      -2.300420     -4.168406      5.957828
  C      -3.143411     -5.338064      6.420776
  C      -2.482564     -6.287767      7.409222
  C      -3.523735     -7.171282      8.077247
  F      -2.876543     -8.080909      8.936371
  H      -5.453952      0.860379      0.768532
  H      -5.450408      0.771639      2.553069
  H      -6.116607     -0.569878      1.600954
  H      -3.152348      0.268565      1.700752
  H      -3.803356     -0.935718      0.575646
  H      -4.566325     -2.170746      2.527536
  H      -2.045560     -2.044945      1.658535
  H      -1.869685     -1.736286      4.691185
  H      -1.771582     -0.358950      3.587364
  H       0.187056     -1.302909      2.425910
  H       0.494807     -1.093658      4.183404
  H      -7.225342     -0.116618      3.666494
  H      -7.372534     -0.757092      5.321075
  H      -8.804969     -0.097003      4.501998
  H      -8.741234     -1.969807      2.833194
  H      -8.893930     -2.576852      4.492206
  H      -6.358789     -2.718071      4.383744
  H      -7.760398     -4.235918      2.306953
  H      -8.853680     -4.782661      4.422955
  H      -7.803511     -6.141319      3.976132
  H      -5.973184     -4.823619      5.364762
  H      -7.394901     -4.220963      6.301942
  H      -1.296097     -2.101962      7.502313
  H       0.139619     -2.986164      8.078886
  H      -1.487966     -3.533402      8.537788
  H      -0.348369     -3.513698      5.661411
  H      -0.444275     -4.952771      6.671548
  H      -2.317686     -4.298084      4.926086
  H      -4.039081     -4.911096      6.915040
  H      -1.713664     -6.913629      6.934424
  H      -1.981662     -5.694822      8.189358
  H      -4.218213     -6.571932      8.687181
  H      -4.107701     -7.758623      7.353668
  N      -4.036975     -3.236472      5.100097
  H      -3.860685     -2.471141      5.742667
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.154496330552
  N      -2.612328     -3.625863      2.905020
  C      -2.002670     -4.383923      1.796834
  C      -2.118277     -5.868249      2.045344
  N      -3.495694     -6.177601      2.492216
  C      -4.492528     -6.223065      1.392185
  C      -5.872592     -5.912096      1.954930
  N      -5.800059     -4.754790      2.855199
  Mo     -4.122119     -4.489674      3.875949
  N      -3.633795     -5.930557      5.164074
  C      -3.041601     -7.181483      4.693800
  C      -3.550044     -7.436825      3.294288
  H      -3.332663     -8.036946      5.327518
  H      -1.937185     -7.131796      4.718117
  H      -4.594564     -7.770469      3.323798
  H      -2.947893     -8.216788      2.799422
  H      -6.556480     -5.708289      1.113103
  H      -6.289367     -6.792866      2.478540
  H      -4.217202     -5.449635      0.661005
  H      -4.470917     -7.199614      0.881522
  H      -0.928901     -4.145527      1.710220
  H      -2.462938     -4.079175      0.837940
  H      -1.428711     -6.168892      2.846334
  H      -1.863894     -6.433424      1.133422
  C      -5.326854      0.174191      1.634642
  C      -3.953635     -0.483051      1.582808
  N      -3.820328     -1.474393      2.659816
  C      -2.502265     -2.147887      2.655225
  C      -1.575469     -1.446013      3.670494
  C      -0.096208     -1.641536      3.438631
  F       0.270812     -3.014544      3.530752
  C      -7.872550     -0.681248      4.374975
  C      -8.197006     -2.049383      3.787222
  N      -6.954970     -2.798306      3.561940
  C      -7.119580     -4.200529      3.208193
  C      -7.806950     -5.086059      4.300280
  C      -7.047964     -4.995028      5.612342
  F      -7.081862     -6.215036      6.323131
  C      -0.917672     -3.080843      7.713552
  C      -0.933234     -3.961617      6.471398
  N      -2.304920     -4.170201      5.954693
  C      -3.142657     -5.343261      6.418511
  C      -2.471603     -6.289367      7.405023
  C      -3.505089     -7.172787      8.085815
  F      -2.848921     -8.076046      8.942885
  H      -5.473461      0.834115      0.768349
  H      -5.463083      0.764219      2.552407
  H      -6.114234     -0.594711      1.618528
  H      -3.158834      0.271163      1.705315
  H      -3.802616     -0.936269      0.579939
  H      -4.555167     -2.179312      2.524563
  H      -2.037280     -2.044461      1.654591
  H      -1.862081     -1.746816      4.688471
  H      -1.768792     -0.363493      3.588571
  H       0.200987     -1.311786      2.430728
  H       0.502883     -1.106952      4.190026
  H      -7.188906     -0.122489      3.720059
  H      -7.389311     -0.787417      5.359257
  H      -8.789546     -0.092816      4.513883
  H      -8.709466     -1.935775      2.817279
  H      -8.903239     -2.577254      4.459314
  H      -6.357313     -2.716918      4.391525
  H      -7.755224     -4.221886      2.305150
  H      -8.855376     -4.774677      4.405185
  H      -7.800123     -6.136844      3.973856
  H      -5.983264     -4.818429      5.367777
  H      -7.409027     -4.222580      6.304982
  H      -1.336870     -2.088138      7.492361
  H       0.112015     -2.944942      8.073972
  H      -1.506254     -3.517578      8.533777
  H      -0.361375     -3.494547      5.659697
  H      -0.443364     -4.931092      6.674135
  H      -2.314669     -4.311415      4.926171
  H      -4.039505     -4.924784      6.919456
  H      -1.708411     -6.916578      6.923894
  H      -1.965066     -5.693730      8.178824
  H      -4.195884     -6.573457      8.699507
  H      -4.091552     -7.765632      7.369104
  N      -4.041224     -3.235668      5.091638
  H      -3.895005     -2.458583      5.728920
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.154752318459
  N      -2.606222     -3.631173      2.907392
  C      -1.998976     -4.392370      1.799578
  C      -2.119530     -5.875949      2.047974
  N      -3.498167     -6.180272      2.493987
  C      -4.492885     -6.218865      1.392640
  C      -5.874050     -5.903734      1.952004
  N      -5.799418     -4.751325      2.857378
  Mo     -4.119349     -4.492166      3.875472
  N      -3.623500     -5.929629      5.161094
  C      -3.047085     -7.186372      4.695123
  C      -3.558129     -7.437571      3.296995
  H      -3.346817     -8.036475      5.331800
  H      -1.942434     -7.145725      4.717496
  H      -4.603852     -7.767753      3.325409
  H      -2.957183     -8.219716      2.804194
  H      -6.553305     -5.690732      1.108765
  H      -6.298431     -6.784722      2.468807
  H      -4.213008     -5.445498      0.663783
  H      -4.474187     -7.195182      0.881450
  H      -0.924234     -4.155885      1.716060
  H      -2.455893     -4.087924      0.839727
  H      -1.429698     -6.176417      2.848667
  H      -1.865033     -6.442399      1.137003
  C      -5.328452      0.165676      1.650252
  C      -3.954530     -0.488101      1.597919
  N      -3.819131     -1.484875      2.670477
  C      -2.499386     -2.154302      2.656981
  C      -1.572753     -1.451846      3.672785
  C      -0.094569     -1.654181      3.436067
  F       0.264478     -3.027680      3.527565
  C      -7.876788     -0.676046      4.370688
  C      -8.192790     -2.041332      3.772796
  N      -6.950068     -2.792532      3.563430
  C      -7.115287     -4.193805      3.209356
  C      -7.809344     -5.075553      4.297413
  C      -7.057991     -4.986484      5.613905
  F      -7.100836     -6.206459      6.322305
  C      -0.939680     -3.058671      7.707859
  C      -0.941339     -3.945309      6.469157
  N      -2.307767     -4.171486      5.952271
  C      -3.136945     -5.349279      6.419050
  C      -2.452480     -6.295851      7.398605
  C      -3.473326     -7.190117      8.084900
  F      -2.804200     -8.089492      8.933061
  H      -5.478070      0.823478      0.783234
  H      -5.467694      0.757044      2.566167
  H      -6.113603     -0.605526      1.634665
  H      -3.162091      0.267691      1.724885
  H      -3.800954     -0.936714      0.593701
  H      -4.552108     -2.190626      2.531056
  H      -2.037063     -2.046720      1.656438
  H      -1.854896     -1.755270      4.691092
  H      -1.766083     -0.369695      3.590226
  H       0.202486     -1.327140      2.427301
  H       0.509981     -1.122411      4.185049
  H      -7.180823     -0.118251      3.728469
  H      -7.411359     -0.786043      5.362774
  H      -8.794125     -0.085578      4.494834
  H      -8.689672     -1.921393      2.795508
  H      -8.910784     -2.570818      4.430680
  H      -6.358956     -2.709127      4.396476
  H      -7.749337     -4.213237      2.304772
  H      -8.857460     -4.761683      4.394723
  H      -7.802674     -6.127099      3.974007
  H      -5.992190     -4.813654      5.372458
  H      -7.418992     -4.211101      6.303407
  H      -1.375694     -2.074586      7.481726
  H       0.087325     -2.903362      8.067378
  H      -1.520286     -3.501803      8.530084
  H      -0.375680     -3.473253      5.656496
  H      -0.436408     -4.906174      6.675964
  H      -2.315118     -4.319657      4.926035
  H      -4.032880     -4.941637      6.932091
  H      -1.689433     -6.916210      6.909224
  H      -1.945039     -5.698229      8.169944
  H      -4.165084     -6.599209      8.705525
  H      -4.058768     -7.785507      7.369547
  N      -4.046413     -3.237429      5.089022
  H      -3.916465     -2.451517      5.719722
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.154882469350
  N      -2.602610     -3.633133      2.910484
  C      -1.996278     -4.398627      1.805162
  C      -2.121320     -5.881312      2.052887
  N      -3.502263     -6.180737      2.496730
  C      -4.493432     -6.209785      1.392849
  C      -5.874517     -5.891884      1.948522
  N      -5.798278     -4.743946      2.858861
  Mo     -4.118164     -4.492119      3.877967
  N      -3.621278     -5.929325      5.160326
  C      -3.054454     -7.190456      4.693338
  C      -3.568355     -7.438481      3.296034
  H      -3.356005     -8.038047      5.332135
  H      -1.949515     -7.154357      4.710561
  H      -4.616231     -7.762049      3.326386
  H      -2.973576     -8.224171      2.801148
  H      -6.549846     -5.671584      1.103889
  H      -6.304671     -6.773355      2.459769
  H      -4.206297     -5.435995      0.667592
  H      -4.479006     -7.184872      0.878655
  H      -0.921152     -4.163072      1.724444
  H      -2.449762     -4.093760      0.843457
  H      -1.432217     -6.184568      2.853111
  H      -1.868009     -6.448469      1.141984
  C      -5.326111      0.159087      1.636568
  C      -3.952250     -0.495078      1.591399
  N      -3.817379     -1.486992      2.668908
  C      -2.496953     -2.156125      2.658909
  C      -1.572109     -1.450739      3.674943
  C      -0.092485     -1.653728      3.442440
  F       0.268391     -3.025455      3.539873
  C      -7.890655     -0.670831      4.367233
  C      -8.196926     -2.040776      3.775694
  N      -6.950852     -2.785537      3.567399
  C      -7.112944     -4.187014      3.213003
  C      -7.807844     -5.068699      4.299803
  C      -7.057773     -4.983177      5.617033
  F      -7.105103     -6.201840      6.324847
  C      -0.951211     -3.054832      7.711256
  C      -0.944355     -3.940917      6.471283
  N      -2.306862     -4.175370      5.953016
  C      -3.133637     -5.353259      6.420832
  C      -2.440524     -6.302474      7.392716
  C      -3.452571     -7.204362      8.082273
  F      -2.773700     -8.103949      8.921276
  H      -5.472358      0.813875      0.766541
  H      -5.467039      0.754396      2.549651
  H      -6.112202     -0.611219      1.620539
  H      -3.160492      0.261667      1.717247
  H      -3.795337     -0.948932      0.590058
  H      -4.551514     -2.192244      2.534836
  H      -2.033307     -2.049584      1.658586
  H      -1.855251     -1.751631      4.693598
  H      -1.764629     -0.369091      3.586573
  H       0.206387     -1.329891      2.433024
  H       0.509842     -1.116926      4.189816
  H      -7.202820     -0.109296      3.719539
  H      -7.420394     -0.772416      5.357938
  H      -8.812933     -0.088294      4.492671
  H      -8.696297     -1.927967      2.798696
  H      -8.910897     -2.572195      4.436613
  H      -6.357475     -2.699706      4.398674
  H      -7.747672     -4.207059      2.308661
  H      -8.856452     -4.756254      4.397075
  H      -7.801493     -6.120043      3.975094
  H      -5.992504     -4.814312      5.373691
  H      -7.413522     -4.205956      6.307393
  H      -1.394458     -2.074160      7.484129
  H       0.073690     -2.892041      8.073502
  H      -1.530184     -3.503224      8.531933
  H      -0.380486     -3.464042      5.660465
  H      -0.430032     -4.896623      6.679547
  H      -2.315461     -4.320594      4.927240
  H      -4.026251     -4.952086      6.944841
  H      -1.676452     -6.916865      6.897499
  H      -1.932894     -5.703979      8.163451
  H      -4.143450     -6.619522      8.709768
  H      -4.039819     -7.798588      7.367309
  N      -4.046418     -3.238435      5.092602
  H      -3.919320     -2.448618      5.718522
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.154996616511
  N      -2.603694     -3.633498      2.916082
  C      -1.994953     -4.402426      1.815366
  C      -2.123407     -5.884347      2.062310
  N      -3.507936     -6.180351      2.501617
  C      -4.494100     -6.202504      1.393338
  C      -5.875534     -5.883825      1.944254
  N      -5.797713     -4.740676      2.859973
  Mo     -4.119825     -4.492366      3.882281
  N      -3.619157     -5.930122      5.159832
  C      -3.061255     -7.196050      4.693963
  C      -3.578545     -7.439399      3.296961
  H      -3.363091     -8.040825      5.335670
  H      -1.956013     -7.162944      4.704629
  H      -4.628168     -7.758305      3.329390
  H      -2.988871     -8.226560      2.798339
  H      -6.547201     -5.657988      1.098054
  H      -6.310285     -6.766091      2.450454
  H      -4.198814     -5.428696      0.671469
  H      -4.483079     -7.176075      0.875417
  H      -0.920005     -4.164091      1.739707
  H      -2.446085     -4.101581      0.850963
  H      -1.436674     -6.190534      2.863376
  H      -1.870279     -6.452578      1.151968
  C      -5.321621      0.159046      1.622790
  C      -3.949312     -0.498448      1.586495
  N      -3.819817     -1.486538      2.667967
  C      -2.500114     -2.155919      2.662745
  C      -1.574543     -1.447107      3.675668
  C      -0.095740     -1.652789      3.437004
  F       0.266067     -3.023549      3.535129
  C      -7.893242     -0.660986      4.353838
  C      -8.197152     -2.039026      3.780665
  N      -6.950727     -2.781339      3.569981
  C      -7.111609     -4.183239      3.215746
  C      -7.807150     -5.066090      4.301332
  C      -7.058257     -4.984729      5.619181
  F      -7.109883     -6.202091      6.326939
  C      -0.964742     -3.054153      7.720904
  C      -0.949151     -3.934784      6.475918
  N      -2.306532     -4.179462      5.955333
  C      -3.130007     -5.358238      6.423971
  C      -2.427885     -6.311224      7.386467
  C      -3.430159     -7.222121      8.078506
  F      -2.740118     -8.122120      8.907645
  H      -5.458773      0.815739      0.752405
  H      -5.465818      0.754353      2.535567
  H      -6.110783     -0.607877      1.599218
  H      -3.156944      0.257727      1.713095
  H      -3.787662     -0.957598      0.588165
  H      -4.557943     -2.188443      2.540495
  H      -2.035032     -2.051761      1.662326
  H      -1.855057     -1.742127      4.696732
  H      -1.764611     -0.365611      3.580225
  H       0.197723     -1.330159      2.425347
  H       0.509815     -1.112222      4.179290
  H      -7.219787     -0.099535      3.690927
  H      -7.408378     -0.747958      5.338949
  H      -8.819038     -0.085263      4.486705
  H      -8.705839     -1.940051      2.806841
  H      -8.903754     -2.565310      4.453867
  H      -6.353681     -2.694942      4.399039
  H      -7.747009     -4.204252      2.311779
  H      -8.857000     -4.758110      4.400494
  H      -7.800098     -6.116440      3.972418
  H      -5.992895     -4.818248      5.374803
  H      -7.409170     -4.205939      6.310476
  H      -1.414813     -2.075743      7.496801
  H       0.057952     -2.886274      8.087243
  H      -1.542906     -3.511077      8.537683
  H      -0.387942     -3.448868      5.668710
  H      -0.422708     -4.884624      6.682168
  H      -2.318900     -4.318674      4.930332
  H      -4.019295     -4.962873      6.957151
  H      -1.660847     -6.917863      6.886046
  H      -1.921294     -5.711901      8.157658
  H      -4.119973     -6.643895      8.713507
  H      -4.020269     -7.814973      7.364593
  N      -4.049396     -3.241013      5.099939
  H      -3.922477     -2.449484      5.723687
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.155089413312
  N      -2.602778     -3.632844      2.919174
  C      -1.994073     -4.404595      1.820540
  C      -2.125621     -5.886012      2.067105
  N      -3.512794     -6.178163      2.503474
  C      -4.495200     -6.195000      1.391544
  C      -5.876300     -5.873057      1.939635
  N      -5.795521     -4.734968      2.861654
  Mo     -4.117708     -4.491930      3.885529
  N      -3.615107     -5.932596      5.157832
  C      -3.068982     -7.204334      4.691613
  C      -3.588153     -7.440328      3.293383
  H      -3.377056     -8.046798      5.332815
  H      -1.963454     -7.180092      4.700179
  H      -4.639551     -7.753585      3.327005
  H      -3.004545     -8.228902      2.789837
  H      -6.545306     -5.640655      1.093088
  H      -6.315787     -6.755915      2.440794
  H      -4.194123     -5.420048      0.673155
  H      -4.486633     -7.166454      0.869338
  H      -0.919072     -4.167118      1.746387
  H      -2.445751     -4.106081      0.855492
  H      -1.441996     -6.196013      2.869376
  H      -1.873755     -6.455342      1.157122
  C      -5.320002      0.154064      1.604388
  C      -3.947859     -0.504118      1.573564
  N      -3.819456     -1.485107      2.661288
  C      -2.500634     -2.155018      2.663333
  C      -1.577817     -1.441762      3.674901
  C      -0.097503     -1.644722      3.441936
  F       0.269971     -3.013368      3.549675
  C      -7.897265     -0.652012      4.343126
  C      -8.198534     -2.038846      3.790644
  N      -6.950111     -2.775604      3.574542
  C      -7.110060     -4.178098      3.220455
  C      -7.803721     -5.063501      4.304852
  C      -7.054709     -4.986559      5.622175
  F      -7.111381     -6.204229      6.329167
  C      -0.975531     -3.059787      7.732088
  C      -0.949534     -3.932047      6.480798
  N      -2.301809     -4.186168      5.956805
  C      -3.126026     -5.364313      6.425164
  C      -2.418752     -6.318874      7.382323
  C      -3.415145     -7.231824      8.080072
  F      -2.717175     -8.130912      8.904352
  H      -5.452609      0.810917      0.733168
  H      -5.465133      0.750200      2.516713
  H      -6.110524     -0.611425      1.578344
  H      -3.155724      0.253019      1.696294
  H      -3.784544     -0.970003      0.578439
  H      -4.559738     -2.185619      2.540486
  H      -2.033263     -2.054508      1.663364
  H      -1.861246     -1.729060      4.697279
  H      -1.768128     -0.361011      3.570320
  H       0.196746     -1.325860      2.429183
  H       0.503475     -1.096294      4.182345
  H      -7.240987     -0.090737      3.662852
  H      -7.394422     -0.723344      5.320562
  H      -8.826793     -0.084448      4.486459
  H      -8.719015     -1.955859      2.821509
  H      -8.894511     -2.561008      4.478342
  H      -6.349755     -2.688402      4.401590
  H      -7.747240     -4.199003      2.317853
  H      -8.854672     -4.759535      4.405943
  H      -7.794808     -6.112894      3.972152
  H      -5.988570     -4.823844      5.376170
  H      -7.400079     -4.205716      6.313982
  H      -1.431467     -2.082855      7.512899
  H       0.044601     -2.888243      8.103935
  H      -1.554276     -3.526311      8.543169
  H      -0.390419     -3.435613      5.678203
  H      -0.412595     -4.877425      6.682166
  H      -2.317415     -4.318911      4.932438
  H      -4.013546     -4.973314      6.963844
  H      -1.650613     -6.922337      6.879605
  H      -1.911384     -5.718284      8.152362
  H      -4.101573     -6.654554      8.719736
  H      -4.009959     -7.825139      7.370442
  N      -4.046999     -3.243142      5.106936
  H      -3.921480     -2.453823      5.733510
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.155247694003
  N      -2.602202     -3.629628      2.923944
  C      -1.992863     -4.404904      1.828109
  C      -2.127660     -5.886029      2.075671
  N      -3.519156     -6.172971      2.506233
  C      -4.495373     -6.185058      1.388326
  C      -5.876824     -5.858342      1.932721
  N      -5.791623     -4.727958      2.864342
  Mo     -4.114360     -4.489524      3.891133
  N      -3.606892     -5.933635      5.153939
  C      -3.081043     -7.214720      4.689542
  C      -3.603139     -7.439168      3.289472
  H      -3.404365     -8.051921      5.329747
  H      -1.975294     -7.208751      4.699008
  H      -4.656907     -7.744482      3.323360
  H      -3.027208     -8.229214      2.779673
  H      -6.542171     -5.616146      1.086148
  H      -6.323161     -6.742062      2.426471
  H      -4.187968     -5.408223      0.674432
  H      -4.487622     -7.153612      0.861038
  H      -0.917757     -4.167591      1.756400
  H      -2.447667     -4.112914      0.862445
  H      -1.450046     -6.199101      2.881870
  H      -1.875417     -6.458380      1.167775
  C      -5.319058      0.144839      1.572160
  C      -3.945830     -0.511953      1.552274
  N      -3.820570     -1.482072      2.649527
  C      -2.502299     -2.151765      2.662159
  C      -1.582905     -1.433134      3.671459
  C      -0.102341     -1.633755      3.439605
  F       0.268806     -3.001102      3.553272
  C      -7.894286     -0.637028      4.328249
  C      -8.196263     -2.038384      3.814544
  N      -6.946799     -2.768380      3.582016
  C      -7.107154     -4.170790      3.226284
  C      -7.797993     -5.061085      4.307619
  C      -7.048605     -4.990945      5.624136
  F      -7.112657     -6.209827      6.328983
  C      -0.997832     -3.069736      7.757052
  C      -0.952688     -3.924492      6.493790
  N      -2.295173     -4.195863      5.960994
  C      -3.120172     -5.373523      6.426756
  C      -2.405619     -6.331777      7.374603
  C      -3.393957     -7.247334      8.080129
  F      -2.685218     -8.146637      8.896039
  H      -5.443857      0.802897      0.700598
  H      -5.470533      0.740128      2.484119
  H      -6.109394     -0.620514      1.539347
  H      -3.155780      0.248186      1.670073
  H      -3.777590     -0.987482      0.562349
  H      -4.563110     -2.181262      2.536545
  H      -2.030847     -2.057107      1.663241
  H      -1.868188     -1.710733      4.695992
  H      -1.774260     -0.353186      3.557807
  H       0.189922     -1.317333      2.425476
  H       0.496826     -1.080157      4.177639
  H      -7.272323     -0.078931      3.614138
  H      -7.353820     -0.682211      5.287077
  H      -8.826660     -0.080926      4.497098
  H      -8.742086     -1.982944      2.857444
  H      -8.869923     -2.550981      4.531378
  H      -6.339991     -2.682906      4.404852
  H      -7.746211     -4.189887      2.325177
  H      -8.850703     -4.763744      4.411086
  H      -7.784580     -6.108339      3.967920
  H      -5.981435     -4.832984      5.377868
  H      -7.387302     -4.208770      6.317776
  H      -1.463858     -2.095190      7.548620
  H       0.017676     -2.892409      8.138587
  H      -1.577266     -3.554186      8.557057
  H      -0.398609     -3.407567      5.700390
  H      -0.398184     -4.862650      6.683816
  H      -2.315733     -4.317310      4.938241
  H      -4.006915     -4.987621      6.969715
  H      -1.637546     -6.931024      6.866803
  H      -1.895031     -5.731905      8.143311
  H      -4.073788     -6.671335      8.727996
  H      -3.996759     -7.840741      7.377379
  N      -4.044611     -3.245755      5.119687
  H      -3.923184     -2.462066      5.754269
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.155474423518
  N      -2.598712     -3.624329      2.925395
  C      -1.992511     -4.403792      1.829786
  C      -2.130019     -5.884509      2.080908
  N      -3.525225     -6.164291      2.507540
  C      -4.496343     -6.172588      1.384931
  C      -5.877116     -5.838775      1.927684
  N      -5.783954     -4.718454      2.870804
  Mo     -4.104983     -4.483882      3.898084
  N      -3.592495     -5.933564      5.147355
  C      -3.096316     -7.226679      4.685587
  C      -3.618422     -7.435517      3.282178
  H      -3.447695     -8.055476      5.322005
  H      -1.991171     -7.251190      4.702108
  H      -4.674448     -7.732516      3.314450
  H      -3.049606     -8.226126      2.765465
  H      -6.539397     -5.582428      1.083110
  H      -6.331838     -6.723173      2.412601
  H      -4.185620     -5.392859      0.675510
  H      -4.488575     -7.138180      0.852991
  H      -0.917557     -4.167179      1.756821
  H      -2.455318     -4.120071      0.865733
  H      -1.458483     -6.198086      2.892055
  H      -1.877323     -6.462241      1.176712
  C      -5.324253      0.126198      1.529101
  C      -3.947106     -0.523072      1.520903
  N      -3.821668     -1.481314      2.628100
  C      -2.502432     -2.147703      2.653743
  C      -1.591431     -1.421850      3.663146
  C      -0.108728     -1.616608      3.442602
  F       0.266938     -2.981969      3.568404
  C      -7.891259     -0.616660      4.306325
  C      -8.190101     -2.038535      3.851504
  N      -6.938758     -2.757184      3.592522
  C      -7.099610     -4.159682      3.235553
  C      -7.786607     -5.055008      4.312937
  C      -7.037250     -4.991785      5.628035
  F      -7.115013     -6.211982      6.330228
  C      -1.028499     -3.089837      7.795555
  C      -0.954851     -3.916653      6.515082
  N      -2.283162     -4.209199      5.967480
  C      -3.111873     -5.385951      6.427953
  C      -2.391260     -6.350330      7.365148
  C      -3.372741     -7.265114      8.081018
  F      -2.654734     -8.166096      8.887703
  H      -5.443531      0.786953      0.658926
  H      -5.485806      0.717261      2.442027
  H      -6.110470     -0.642961      1.487686
  H      -3.162666      0.243541      1.633805
  H      -3.771693     -1.007080      0.536257
  H      -4.562210     -2.182932      2.519435
  H      -2.025530     -2.060054      1.657012
  H      -1.883567     -1.689898      4.688325
  H      -1.786657     -0.343150      3.541273
  H       0.188317     -1.304961      2.428470
  H       0.482960     -1.056530      4.181678
  H      -7.322610     -0.066791      3.543440
  H      -7.296524     -0.622385      5.233552
  H      -8.825132     -0.076128      4.513363
  H      -8.773525     -2.024772      2.915405
  H      -8.826592     -2.537372      4.610844
  H      -6.322076     -2.673446      4.408417
  H      -7.740227     -4.177013      2.335702
  H      -8.840811     -4.763625      4.417522
  H      -7.767521     -6.100113      3.966960
  H      -5.968085     -4.842622      5.382570
  H      -7.368800     -4.205047      6.320121
  H      -1.509862     -2.119492      7.603401
  H      -0.020075     -2.903187      8.190844
  H      -1.607534     -3.600716      8.579042
  H      -0.409400     -3.369163      5.735844
  H      -0.377119     -4.844920      6.686552
  H      -2.308187     -4.314390      4.946267
  H      -3.999032     -5.005200      6.974173
  H      -1.627596     -6.947963      6.849202
  H      -1.872460     -5.754604      8.131503
  H      -4.042589     -6.688143      8.738307
  H      -3.985890     -7.858042      7.387056
  N      -4.034867     -3.246043      5.135495
  H      -3.916091     -2.470795      5.780987
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.155720183997
  N      -2.593582     -3.617294      2.920778
  C      -1.995015     -4.400067      1.821547
  C      -2.131397     -5.880012      2.079395
  N      -3.527516     -6.154524      2.506965
  C      -4.498538     -6.164744      1.384715
  C      -5.877107     -5.827127      1.930953
  N      -5.774726     -4.713346      2.880288
  Mo     -4.092317     -4.474668      3.904203
  N      -3.576213     -5.929188      5.139815
  C      -3.109324     -7.233662      4.683065
  C      -3.625156     -7.429379      3.275080
  H      -3.494467     -8.051724      5.314327
  H      -2.005976     -7.291580      4.712708
  H      -4.681458     -7.725188      3.301134
  H      -3.055165     -8.217259      2.755619
  H      -6.540293     -5.560206      1.090591
  H      -6.335884     -6.711715      2.411708
  H      -4.191970     -5.382526      0.676214
  H      -4.489144     -7.129540      0.852116
  H      -0.921044     -4.161660      1.741828
  H      -2.470566     -4.124925      0.861436
  H      -1.462145     -6.187744      2.894891
  H      -1.877383     -6.464948      1.180298
  C      -5.330898      0.107897      1.484949
  C      -3.946846     -0.527309      1.491200
  N      -3.822826     -1.481734      2.601887
  C      -2.500538     -2.143138      2.636788
  C      -1.598834     -1.410576      3.647762
  C      -0.114364     -1.603731      3.441218
  F       0.259291     -2.969005      3.578340
  C      -7.886478     -0.601320      4.293956
  C      -8.179406     -2.040236      3.892376
  N      -6.927393     -2.748167      3.604194
  C      -7.089038     -4.150303      3.244542
  C      -7.775312     -5.049203      4.317414
  C      -7.027977     -4.988575      5.632451
  F      -7.119069     -6.209261      6.332496
  C      -1.062167     -3.114267      7.841177
  C      -0.959119     -3.908286      6.542433
  N      -2.273159     -4.219522      5.976891
  C      -3.105900     -5.396216      6.429431
  C      -2.381835     -6.368948      7.355613
  C      -3.360029     -7.280519      8.080048
  F      -2.637778     -8.184069      8.880118
  H      -5.445571      0.774039      0.618472
  H      -5.510596      0.689739      2.400300
  H      -6.108229     -0.669334      1.428747
  H      -3.171747      0.247952      1.609068
  H      -3.757465     -1.011299      0.509161
  H      -4.556851     -2.189018      2.485954
  H      -2.018968     -2.061604      1.641821
  H      -1.899283     -1.673455      4.672088
  H      -1.796886     -0.332588      3.522791
  H       0.192072     -1.298134      2.428143
  H       0.470767     -1.041168      4.183426
  H      -7.371104     -0.060994      3.487976
  H      -7.241604     -0.571585      5.186560
  H      -8.818366     -0.073537      4.539205
  H      -8.798460     -2.063707      2.979796
  H      -8.776878     -2.527323      4.689975
  H      -6.299598     -2.667546      4.412121
  H      -7.728667     -4.165149      2.343936
  H      -8.830483     -4.760939      4.420426
  H      -7.751008     -6.093035      3.968398
  H      -5.956963     -4.847100      5.390627
  H      -7.358058     -4.197528      6.320501
  H      -1.562831     -2.150278      7.667605
  H      -0.061342     -2.914733      8.249128
  H      -1.636596     -3.654871      8.607614
  H      -0.424974     -3.327010      5.779608
  H      -0.358224     -4.825925      6.692383
  H      -2.298631     -4.308599      4.956026
  H      -3.994290     -5.018732      6.976425
  H      -1.627483     -6.968277      6.828469
  H      -1.850462     -5.781428      8.119345
  H      -4.020926     -6.701225      8.744257
  H      -3.981293     -7.872403      7.392544
  N      -4.021790     -3.241248      5.147866
  H      -3.902129     -2.470470      5.798600
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.155927914060
  N      -2.590283     -3.614688      2.912025
  C      -1.999529     -4.398429      1.807655
  C      -2.131506     -5.877342      2.070948
  N      -3.525195     -6.151022      2.504291
  C      -4.500968     -6.166244      1.386644
  C      -5.876944     -5.830377      1.940208
  N      -5.769441     -4.715820      2.887368
  Mo     -4.082964     -4.469726      3.904769
  N      -3.564828     -5.926635      5.134818
  C      -3.112172     -7.236221      4.682016
  C      -3.618339     -7.428123      3.269542
  H      -3.518285     -8.047440      5.309300
  H      -2.010564     -7.312487      4.723451
  H      -4.672154     -7.732776      3.286768
  H      -3.038115     -8.209938      2.752280
  H      -6.545244     -5.562722      1.104270
  H      -6.332295     -6.714973      2.424007
  H      -4.202588     -5.383526      0.675219
  H      -4.489920     -7.132529      0.857052
  H      -0.927024     -4.157326      1.718220
  H      -2.485525     -4.125874      0.852319
  H      -1.459962     -6.177728      2.887599
  H      -1.876877     -6.466738      1.174971
  C      -5.334078      0.105845      1.474392
  C      -3.945089     -0.518397      1.486839
  N      -3.824144     -1.485419      2.587307
  C      -2.499350     -2.142763      2.620916
  C      -1.601686     -1.407066      3.632699
  C      -0.116599     -1.604901      3.436792
  F       0.250418     -2.971066      3.585654
  C      -7.882755     -0.598417      4.292332
  C      -8.171562     -2.043925      3.912097
  N      -6.919617     -2.746241      3.608089
  C      -7.082110     -4.147951      3.247035
  C      -7.772114     -5.046699      4.317439
  C      -7.027569     -4.983342      5.633784
  F      -7.126766     -6.202364      6.335679
  C      -1.079816     -3.127114      7.866158
  C      -0.962317     -3.901694      6.557291
  N      -2.270047     -4.222448      5.982964
  C      -3.103863     -5.399712      6.430002
  C      -2.381267     -6.375855      7.354060
  C      -3.361718     -7.281399      8.083080
  F      -2.642256     -8.182799      8.887752
  H      -5.446103      0.781675      0.615224
  H      -5.528139      0.674487      2.395004
  H      -6.104282     -0.677111      1.401375
  H      -3.177365      0.261456      1.621368
  H      -3.742450     -0.988765      0.500900
  H      -4.550880     -2.197160      2.452567
  H      -2.017584     -2.062968      1.625902
  H      -1.907524     -1.668915      4.655926
  H      -1.798584     -0.328878      3.508419
  H       0.198702     -1.307759      2.423981
  H       0.465687     -1.040731      4.179921
  H      -7.391711     -0.062255      3.468759
  H      -7.216465     -0.553919      5.168437
  H      -8.812927     -0.075848      4.554543
  H      -8.807048     -2.082452      3.011468
  H      -8.749390     -2.527798      4.725852
  H      -6.284665     -2.667258      4.410649
  H      -7.718504     -4.161210      2.344014
  H      -8.826877     -4.756130      4.417699
  H      -7.747397     -6.090917      3.970300
  H      -5.954512     -4.846719      5.396854
  H      -7.360712     -4.188747      6.316352
  H      -1.597702     -2.170152      7.704548
  H      -0.082735     -2.913701      8.276201
  H      -1.644010     -3.686907      8.626160
  H      -0.437891     -3.299519      5.803614
  H      -0.347774     -4.812485      6.693308
  H      -2.292536     -4.305305      4.960911
  H      -3.994526     -5.022017      6.973398
  H      -1.635251     -6.980604      6.821577
  H      -1.840127     -5.793491      8.114523
  H      -4.021203     -6.697339      8.744476
  H      -3.983402     -7.875678      7.398088
  N      -4.012463     -3.236623      5.148333
  H      -3.887604     -2.463868      5.795565
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.156133819378
  N      -2.588644     -3.616666      2.902346
  C      -2.003153     -4.400913      1.794123
  C      -2.130097     -5.878528      2.061516
  N      -3.520867     -6.153406      2.500598
  C      -4.502284     -6.172367      1.388004
  C      -5.876022     -5.840227      1.949532
  N      -5.767252     -4.720886      2.890825
  Mo     -4.077065     -4.469359      3.901605
  N      -3.555473     -5.926259      5.130949
  C      -3.110395     -7.238035      4.680952
  C      -3.606837     -7.432259      3.264783
  H      -3.529448     -8.044317      5.306456
  H      -2.010176     -7.324913      4.732611
  H      -4.656609     -7.750446      3.271570
  H      -3.012507     -8.206624      2.752475
  H      -6.550676     -5.577680      1.117182
  H      -6.324472     -6.724674      2.439666
  H      -4.211190     -5.391068      0.672130
  H      -4.490306     -7.141217      0.863165
  H      -0.932159     -4.156959      1.695342
  H      -2.496726     -4.128109      0.842902
  H      -1.455550     -6.171936      2.878578
  H      -1.874453     -6.470551      1.167595
  C      -5.334979      0.114005      1.488375
  C      -3.942444     -0.501902      1.501664
  N      -3.826524     -1.493644      2.580990
  C      -2.499376     -2.146513      2.607004
  C      -1.600858     -1.408719      3.617052
  C      -0.116591     -1.617878      3.427035
  F       0.239724     -2.985108      3.591918
  C      -7.877998     -0.600609      4.294706
  C      -8.165826     -2.048614      3.923069
  N      -6.915423     -2.747645      3.605004
  C      -7.078905     -4.148781      3.243279
  C      -7.775858     -5.045076      4.312611
  C      -7.033342     -4.977266      5.630463
  F      -7.138922     -6.192016      6.338856
  C      -1.091967     -3.127298      7.879912
  C      -0.966909     -3.890657      6.565317
  N      -2.271605     -4.220500      5.987507
  C      -3.102544     -5.399308      6.429644
  C      -2.382407     -6.374945      7.356173
  C      -3.366401     -7.275360      8.086628
  F      -2.651725     -8.170102      8.902558
  H      -5.444243      0.803905      0.640158
  H      -5.541224      0.665393      2.416744
  H      -6.099631     -0.672227      1.395192
  H      -3.181162      0.279372      1.662077
  H      -3.726066     -0.948292      0.507597
  H      -4.545692     -2.207960      2.419414
  H      -2.020081     -2.066360      1.610649
  H      -1.909223     -1.668665      4.640191
  H      -1.792351     -0.329755      3.493083
  H       0.205030     -1.334550      2.412285
  H       0.467483     -1.050390      4.166197
  H      -7.399598     -0.065825      3.462982
  H      -7.200591     -0.550212      5.161868
  H      -8.806628     -0.080098      4.566243
  H      -8.812930     -2.092698      3.031035
  H      -8.730470     -2.532463      4.745996
  H      -6.271879     -2.669474      4.400814
  H      -7.710653     -4.160972      2.336855
  H      -8.829054     -4.748323      4.410997
  H      -7.755203     -6.090248      3.968896
  H      -5.958161     -4.846437      5.398685
  H      -7.368940     -4.178938      6.307521
  H      -1.629108     -2.179569      7.726850
  H      -0.096758     -2.896073      8.284780
  H      -1.639932     -3.701711      8.640672
  H      -0.452221     -3.273944      5.816577
  H      -0.341786     -4.795461      6.692525
  H      -2.291157     -4.302751      4.963828
  H      -3.997283     -5.021043      6.965791
  H      -1.642311     -6.985252      6.821855
  H      -1.834331     -5.795077      8.113218
  H      -4.030715     -6.686937      8.739279
  H      -3.982402     -7.875487      7.401568
  N      -4.008097     -3.234858      5.142118
  H      -3.880375     -2.459308      5.785102
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.156283968612
  N      -2.588111     -3.620562      2.895255
  C      -2.003569     -4.406035      1.786606
  C      -2.128494     -5.882627      2.056259
  N      -3.518131     -6.158399      2.497328
  C      -4.502982     -6.176783      1.387263
  C      -5.875074     -5.846197      1.953352
  N      -5.767168     -4.722196      2.889913
  Mo     -4.074649     -4.471274      3.897484
  N      -3.548512     -5.927142      5.127906
  C      -3.110398     -7.240550      4.678803
  C      -3.600504     -7.438255      3.261007
  H      -3.537090     -8.043006      5.304509
  H      -2.011186     -7.335269      4.737213
  H      -4.647198     -7.765926      3.260029
  H      -2.996609     -8.207685      2.752602
  H      -6.553597     -5.589488      1.122355
  H      -6.318630     -6.730017      2.448687
  H      -4.213767     -5.398139      0.668022
  H      -4.492402     -7.147774      0.866198
  H      -0.933356     -4.160513      1.683102
  H      -2.500229     -4.133159      0.836983
  H      -1.452776     -6.171964      2.873981
  H      -1.871634     -6.475988      1.163601
  C      -5.334201      0.122072      1.504680
  C      -3.939416     -0.488417      1.518321
  N      -3.828724     -1.503430      2.576900
  C      -2.499720     -2.151767      2.596749
  C      -1.598471     -1.411497      3.603279
  C      -0.115442     -1.635188      3.418616
  F       0.229285     -3.002408      3.604514
  C      -7.873414     -0.602407      4.298669
  C      -8.162597     -2.052002      3.934291
  N      -6.915642     -2.748382      3.598917
  C      -7.079067     -4.149298      3.237372
  C      -7.781944     -5.042300      4.307190
  C      -7.039545     -4.971874      5.625355
  F      -7.150726     -6.181331      6.342237
  C      -1.107128     -3.118732      7.890741
  C      -0.973910     -3.875193      6.572845
  N      -2.274667     -4.216182      5.992033
  C      -3.100175     -5.398480      6.428731
  C      -2.378345     -6.372567      7.355698
  C      -3.361515     -7.272930      8.087007
  F      -2.647070     -8.160079      8.911145
  H      -5.440734      0.822807      0.665044
  H      -5.548997      0.660407      2.438691
  H      -6.095282     -0.665580      1.395939
  H      -3.183361      0.292529      1.702973
  H      -3.711066     -0.912389      0.517198
  H      -4.541068     -2.218945      2.390933
  H      -2.022927     -2.071376      1.599133
  H      -1.909964     -1.665507      4.627051
  H      -1.781176     -0.331767      3.475010
  H       0.211181     -1.369986      2.400567
  H       0.471888     -1.061271      4.150250
  H      -7.406181     -0.068806      3.459943
  H      -7.185836     -0.547905      5.157431
  H      -8.799949     -0.082979      4.579243
  H      -8.823126     -2.099655      3.052339
  H      -8.713560     -2.535220      4.766821
  H      -6.259387     -2.669653      4.384247
  H      -7.707329     -4.161872      2.328417
  H      -8.833004     -4.738230      4.405703
  H      -7.767997     -6.088249      3.965896
  H      -5.963310     -4.848709      5.395028
  H      -7.373516     -4.168678      6.297492
  H      -1.663074     -2.181068      7.742962
  H      -0.114223     -2.869181      8.290278
  H      -1.638769     -3.705087      8.653844
  H      -0.466412     -3.248670      5.827716
  H      -0.339806     -4.774136      6.697016
  H      -2.293870     -4.297733      4.966896
  H      -3.999130     -5.023785      6.960069
  H      -1.641050     -6.984150      6.818773
  H      -1.826225     -5.793451      8.110087
  H      -4.032096     -6.684158      8.732923
  H      -3.970684     -7.879405      7.401364
  N      -4.007710     -3.235637      5.135293
  H      -3.884735     -2.459189      5.777994
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.156414657193
  N      -2.588499     -3.624367      2.890367
  C      -2.002655     -4.411730      1.783621
  C      -2.128281     -5.887783      2.054514
  N      -3.518121     -6.163868      2.494695
  C      -4.504462     -6.178713      1.385266
  C      -5.875190     -5.847780      1.953035
  N      -5.768710     -4.720420      2.886725
  Mo     -4.074727     -4.473580      3.893823
  N      -3.542722     -5.927893      5.125228
  C      -3.114060     -7.244168      4.676323
  C      -3.600422     -7.443706      3.258024
  H      -3.546678     -8.042906      5.303154
  H      -2.015704     -7.347042      4.738761
  H      -4.645660     -7.775520      3.252635
  H      -2.992414     -8.210910      2.751185
  H      -6.555347     -5.596083      1.121750
  H      -6.316363     -6.730724      2.451843
  H      -4.212872     -5.402821      0.664279
  H      -4.497314     -7.150843      0.865925
  H      -0.932578     -4.165942      1.679083
  H      -2.499098     -4.139550      0.833426
  H      -1.452867     -6.175707      2.872999
  H      -1.870461     -6.481741      1.162486
  C      -5.330820      0.129355      1.513591
  C      -3.934765     -0.478323      1.529565
  N      -3.829969     -1.511578      2.571497
  C      -2.499723     -2.156682      2.588394
  C      -1.594933     -1.413651      3.590457
  C      -0.113381     -1.654371      3.412773
  F       0.218993     -3.020494      3.623542
  C      -7.867952     -0.603096      4.305440
  C      -8.161267     -2.053084      3.945605
  N      -6.919446     -2.748557      3.593036
  C      -7.081742     -4.149705      3.232395
  C      -7.787767     -5.039964      4.303860
  C      -7.044596     -4.968286      5.621745
  F      -7.160194     -6.172474      6.347283
  C      -1.130698     -3.105653      7.904011
  C      -0.984405     -3.855948      6.583756
  N      -2.278614     -4.210530      5.997318
  C      -3.096261     -5.399107      6.427646
  C      -2.367119     -6.372123      7.350501
  C      -3.343364     -7.277457      8.084679
  F      -2.622453     -8.157129      8.911058
  H      -5.434370      0.835495      0.678078
  H      -5.551367      0.661185      2.449918
  H      -6.090050     -0.658732      1.395553
  H      -3.182735      0.301336      1.734454
  H      -3.696143     -0.884928      0.523682
  H      -4.536503     -2.227439      2.365141
  H      -2.025090     -2.077293      1.589460
  H      -1.912067     -1.656831      4.615179
  H      -1.765549     -0.333379      3.452334
  H       0.218128     -1.410255      2.390974
  H       0.477514     -1.071907      4.134824
  H      -7.408146     -0.070653      3.461904
  H      -7.172768     -0.547410      5.157928
  H      -8.791913     -0.082932      4.593097
  H      -8.834494     -2.101096      3.073251
  H      -8.700991     -2.535014      4.786330
  H      -6.248394     -2.667894      4.365543
  H      -7.708421     -4.164264      2.322264
  H      -8.836981     -4.729804      4.402942
  H      -7.780122     -6.086461      3.963911
  H      -5.968621     -4.853323      5.389071
  H      -7.374498     -4.159556      6.289182
  H      -1.704942     -2.178632      7.759181
  H      -0.141808     -2.837955      8.301818
  H      -1.648362     -3.703735      8.667618
  H      -0.481274     -3.221608      5.842963
  H      -0.341350     -4.748360      6.709079
  H      -2.299267     -4.289321      4.970819
  H      -3.998392     -5.033055      6.959491
  H      -1.630649     -6.980265      6.808253
  H      -1.812661     -5.792697      8.102792
  H      -4.018791     -6.692170      8.728744
  H      -3.947442     -7.889997      7.399879
  N      -4.010259     -3.237541      5.129708
  H      -3.896526     -2.458882      5.771654
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.156555856952
  N      -2.589525     -3.629125      2.886081
  C      -2.001307     -4.418767      1.782788
  C      -2.130117     -5.894622      2.054314
  N      -3.520745     -6.170409      2.492160
  C      -4.507431     -6.180343      1.382656
  C      -5.876856     -5.847615      1.950224
  N      -5.771826     -4.717454      2.881491
  Mo     -4.076792     -4.476523      3.890044
  N      -3.536601     -5.928209      5.122785
  C      -3.121445     -7.249200      4.674754
  C      -3.604913     -7.448917      3.255985
  H      -3.560242     -8.043410      5.303216
  H      -2.024068     -7.361809      4.739805
  H      -4.650112     -7.780869      3.248779
  H      -2.996875     -8.216077      2.749035
  H      -6.557474     -5.600943      1.117640
  H      -6.317161     -6.729270      2.452041
  H      -4.210463     -5.407314      0.660946
  H      -4.505677     -7.152733      0.863225
  H      -0.930814     -4.174070      1.679813
  H      -2.494525     -4.147652      0.830338
  H      -1.455927     -6.183677      2.873287
  H      -1.872070     -6.488509      1.162175
  C      -5.323727      0.140180      1.524475
  C      -3.927715     -0.467916      1.540792
  N      -3.829163     -1.518612      2.566268
  C      -2.498799     -2.162493      2.579902
  C      -1.587675     -1.417197      3.575430
  C      -0.108488     -1.679315      3.405673
  F       0.209491     -3.043092      3.646358
  C      -7.862821     -0.605002      4.316238
  C      -8.163134     -2.052243      3.950169
  N      -6.927003     -2.749056      3.585816
  C      -7.086648     -4.150823      3.227360
  C      -7.793733     -5.038783      4.301454
  C      -7.050267     -4.965216      5.619321
  F      -7.170102     -6.163452      6.354430
  C      -1.165046     -3.086532      7.919667
  C      -0.999301     -3.831113      6.598242
  N      -2.284114     -4.202450      6.003226
  C      -3.089870     -5.401016      6.426471
  C      -2.347495     -6.372752      7.341089
  C      -3.310224     -7.287326      8.081502
  F      -2.575704     -8.157368      8.905945
  H      -5.425214      0.848297      0.690326
  H      -5.545335      0.670052      2.461596
  H      -6.083393     -0.646938      1.402865
  H      -3.177830      0.308481      1.764322
  H      -3.681720     -0.858437      0.530343
  H      -4.530929     -2.233462      2.340408
  H      -2.028208     -2.085698      1.578505
  H      -1.912749     -1.643253      4.601601
  H      -1.741441     -0.336651      3.421433
  H       0.227093     -1.460436      2.379382
  H       0.487457     -1.086265      4.114980
  H      -7.398439     -0.071586      3.475791
  H      -7.169733     -0.555789      5.170834
  H      -8.785084     -0.081325      4.603021
  H      -8.842777     -2.092427      3.082294
  H      -8.700447     -2.535028      4.792215
  H      -6.241916     -2.664453      4.345267
  H      -7.713186     -4.169622      2.317094
  H      -8.841719     -4.724056      4.399711
  H      -7.790878     -6.085919      3.962906
  H      -5.975255     -4.858916      5.381834
  H      -7.375227     -4.149719      6.280693
  H      -1.759374     -2.172207      7.775421
  H      -0.182535     -2.798317      8.319117
  H      -1.669630     -3.697433      8.681976
  H      -0.498483     -3.189790      5.862593
  H      -0.346171     -4.715428      6.728537
  H      -2.307094     -4.277199      4.975083
  H      -3.993843     -5.048464      6.964504
  H      -1.610058     -6.973131      6.791339
  H      -1.792307     -5.791294      8.091315
  H      -3.989303     -6.708346      8.727462
  H      -3.910623     -7.907517      7.400380
  N      -4.015884     -3.240283      5.123799
  H      -3.914237     -2.456372      5.761962
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5641.588281184544
  N      -2.590252     -3.634507      2.882794
  C      -1.999743     -4.425942      1.783053
  C      -2.133366     -5.901931      2.054666
  N      -3.524834     -6.176434      2.490334
  C      -4.510727     -6.182836      1.380427
  C      -5.879440     -5.847424      1.946369
  N      -5.775360     -4.715093      2.875336
  Mo     -4.080004     -4.479295      3.886679
  N      -3.531608     -5.927253      5.121448
  C      -3.130236     -7.253612      4.675799
  C      -3.611970     -7.452523      3.256202
  H      -3.574849     -8.043214      5.305735
  H      -2.033803     -7.375152      4.742084
  H      -4.658516     -7.780881      3.249940
  H      -3.007572     -8.222231      2.748693
  H      -6.559716     -5.604593      1.112225
  H      -6.320102     -6.727620      2.450562
  H      -4.208095     -5.411880      0.658789
  H      -4.513970     -7.154769      0.859660
  H      -0.928354     -4.183815      1.683226
  H      -2.487483     -4.155070      0.827607
  H      -1.460823     -6.194466      2.873595
  H      -1.876188     -6.495187      1.161697
  C      -5.314404      0.153407      1.542444
  C      -3.919869     -0.458429      1.553396
  N      -3.825251     -1.522688      2.565453
  C      -2.496438     -2.168500      2.573200
  C      -1.576634     -1.423651      3.561861
  C      -0.100392     -1.705022      3.396291
  F       0.205751     -3.066517      3.659997
  C      -7.862302     -0.610468      4.330306
  C      -8.169324     -2.050598      3.941131
  N      -6.935909     -2.750143      3.578014
  C      -7.092028     -4.152457      3.222344
  C      -7.798356     -5.039478      4.298886
  C      -7.055636     -4.962807      5.617304
  F      -7.178634     -6.155909      6.360047
  C      -1.198630     -3.065243      7.930279
  C      -1.013820     -3.807622      6.610028
  N      -2.289961     -4.193601      6.006804
  C      -3.082708     -5.402471      6.425339
  C      -2.325992     -6.372211      7.331196
  C      -3.273634     -7.296213      8.079366
  F      -2.523543     -8.156073      8.900430
  H      -5.416855      0.861123      0.708021
  H      -5.530469      0.684672      2.480069
  H      -6.076857     -0.631447      1.423899
  H      -3.168874      0.313180      1.788762
  H      -3.673189     -0.836949      0.538555
  H      -4.525611     -2.234759      2.326211
  H      -2.032070     -2.094944      1.568310
  H      -1.908077     -1.632438      4.589614
  H      -1.714115     -0.343099      3.392658
  H       0.235839     -1.505851      2.366091
  H       0.501530     -1.104186      4.094023
  H      -7.375978     -0.071917      3.505605
  H      -7.186867     -0.577758      5.199765
  H      -8.785437     -0.081282      4.603858
  H      -8.842216     -2.072896      3.067267
  H      -8.718743     -2.539519      4.772019
  H      -6.244804     -2.660539      4.331119
  H      -7.719516     -4.176369      2.312787
  H      -8.846381     -4.723697      4.394545
  H      -7.796408     -6.087244      3.961837
  H      -5.981427     -4.862351      5.375528
  H      -7.377331     -4.141595      6.272907
  H      -1.808963     -2.161990      7.783480
  H      -0.222788     -2.759729      8.333401
  H      -1.694745     -3.685591      8.690685
  H      -0.512943     -3.162527      5.877999
  H      -0.352629     -4.684732      6.747473
  H      -2.314499     -4.265265      4.977115
  H      -3.986343     -5.062601      6.972606
  H      -1.585830     -6.963694      6.775516
  H      -1.772326     -5.787095      8.079931
  H      -3.954428     -6.723072      8.728779
  H      -3.872381     -7.924521      7.404354
  N      -4.023232     -3.242694      5.118143
  H      -3.931297     -2.452225      5.750346
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.156561092239
  N      -2.590947     -3.646226      2.874826
  C      -1.996251     -4.442039      1.782392
  C      -2.139348     -5.918250      2.055286
  N      -3.532724     -6.190123      2.486899
  C      -4.516977     -6.189567      1.376136
  C      -5.884255     -5.848131      1.938632
  N      -5.781849     -4.710875      2.862299
  Mo     -4.085532     -4.485651      3.878167
  N      -3.521183     -5.925354      5.118254
  C      -3.147163     -7.262311      4.678676
  C      -3.625028     -7.461292      3.257204
  H      -3.603422     -8.042070      5.312026
  H      -2.052854     -7.401510      4.747866
  H      -4.673977     -7.783280      3.252670
  H      -3.027028     -8.235738      2.749184
  H      -6.563840     -5.613456      1.101291
  H      -6.325676     -6.725061      2.448100
  H      -4.203062     -5.422765      0.654723
  H      -4.530184     -7.160452      0.852632
  H      -0.923076     -4.205703      1.688007
  H      -2.473320     -4.171437      0.821349
  H      -1.469993     -6.217276      2.874158
  H      -1.883899     -6.510653      1.160935
  C      -5.296457      0.181548      1.588498
  C      -3.905781     -0.439449      1.583085
  N      -3.817653     -1.532215      2.565449
  C      -2.491951     -2.181275      2.559835
  C      -1.554822     -1.438322      3.535090
  C      -0.084962     -1.756693      3.377997
  F       0.198426     -3.112468      3.685783
  C      -7.862016     -0.621708      4.354900
  C      -8.181158     -2.047024      3.920865
  N      -6.952751     -2.752083      3.561461
  C      -7.101818     -4.155592      3.211533
  C      -7.806493     -5.040563      4.293082
  C      -7.065104     -4.957817      5.612544
  F      -7.194977     -6.140481      6.370524
  C      -1.265865     -3.023389      7.947800
  C      -1.042748     -3.761574      6.630929
  N      -2.300899     -4.175733      6.010779
  C      -3.068364     -5.403522      6.421782
  C      -2.284279     -6.367860      7.311729
  C      -3.202448     -7.309077      8.075146
  F      -2.422807     -8.147661      8.890660
  H      -5.402044      0.891621      0.756357
  H      -5.498343      0.712502      2.529488
  H      -6.065700     -0.597378      1.475379
  H      -3.150907      0.320595      1.841318
  H      -3.660880     -0.791918      0.558469
  H      -4.515633     -2.237674      2.299893
  H      -2.040336     -2.112635      1.548057
  H      -1.897966     -1.613401      4.565262
  H      -1.660462     -0.358940      3.336796
  H       0.251593     -1.595492      2.341060
  H       0.529011     -1.141757      4.052819
  H      -7.333124     -0.074694      3.562385
  H      -7.222645     -0.621245      5.251959
  H      -8.785723     -0.080773      4.602353
  H      -8.839497     -2.034678      3.035592
  H      -8.754813     -2.546904      4.729074
  H      -6.251148     -2.652840      4.303015
  H      -7.731161     -4.189818      2.303469
  H      -8.854558     -4.722707      4.383864
  H      -7.806521     -6.089567      3.958995
  H      -5.992235     -4.869008      5.363408
  H      -7.380390     -4.125371      6.256464
  H      -1.905605     -2.141961      7.794338
  H      -0.304208     -2.685301      8.359328
  H      -1.746789     -3.660747      8.704237
  H      -0.540730     -3.109759      5.906138
  H      -0.366822     -4.624605      6.783745
  H      -2.328433     -4.242631      4.978062
  H      -3.970832     -5.087866      6.986256
  H      -1.538786     -6.942402      6.745545
  H      -1.734261     -5.774929      8.057466
  H      -3.886862     -6.746725      8.730281
  H      -3.797087     -7.953930      7.412393
  N      -4.036224     -3.246944      5.103433
  H      -3.964344     -2.445964      5.726433
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.156719422006
  N      -2.588483     -3.648329      2.871871
  C      -1.997681     -4.446161      1.778261
  C      -2.139024     -5.920873      2.054254
  N      -3.531768     -6.189832      2.486933
  C      -4.515720     -6.193994      1.376513
  C      -5.883707     -5.853527      1.940256
  N      -5.780050     -4.716359      2.863523
  Mo     -4.083298     -4.484503      3.876595
  N      -3.518208     -5.922123      5.115071
  C      -3.149877     -7.261561      4.681148
  C      -3.626247     -7.461240      3.258487
  H      -3.616500     -8.035893      5.313666
  H      -2.057126     -7.408915      4.755206
  H      -4.674718     -7.784244      3.250397
  H      -3.025660     -8.236637      2.755218
  H      -6.563942     -5.616740      1.104220
  H      -6.324684     -6.730811      2.449372
  H      -4.207708     -5.425122      0.654714
  H      -4.523889     -7.165491      0.854514
  H      -0.924183     -4.212329      1.680267
  H      -2.476935     -4.174079      0.818929
  H      -1.469681     -6.217218      2.874353
  H      -1.882766     -6.515372      1.161649
  C      -5.292886      0.190082      1.611042
  C      -3.903735     -0.434087      1.594359
  N      -3.813867     -1.531747      2.571020
  C      -2.489351     -2.183864      2.556266
  C      -1.548966     -1.443222      3.529907
  C      -0.079746     -1.759977      3.366315
  F       0.203867     -3.118165      3.665813
  C      -7.864568     -0.629254      4.360591
  C      -8.179620     -2.049577      3.908310
  N      -6.945909     -2.754638      3.561529
  C      -7.098632     -4.157177      3.210976
  C      -7.805598     -5.042969      4.290119
  C      -7.067228     -4.958467      5.611121
  F      -7.200289     -6.142508      6.366117
  C      -1.273343     -3.021135      7.942091
  C      -1.045330     -3.757727      6.625299
  N      -2.300845     -4.176800      6.002701
  C      -3.069735     -5.400841      6.419265
  C      -2.285116     -6.362637      7.310788
  C      -3.204589     -7.298292      8.079506
  F      -2.426279     -8.131765      8.901645
  H      -5.402467      0.904808      0.783463
  H      -5.489450      0.716448      2.555742
  H      -6.063941     -0.587154      1.498567
  H      -3.144881      0.322671      1.850766
  H      -3.665768     -0.781898      0.566540
  H      -4.515212     -2.233417      2.304108
  H      -2.041602     -2.115859      1.543048
  H      -1.886027     -1.622181      4.561284
  H      -1.658685     -0.363169      3.337459
  H       0.254171     -1.593353      2.329477
  H       0.536501     -1.150511      4.043898
  H      -7.318172     -0.077921      3.583048
  H      -7.242651     -0.638988      5.269679
  H      -8.790795     -0.086922      4.594924
  H      -8.823654     -2.028006      3.012772
  H      -8.765084     -2.557967      4.702119
  H      -6.256144     -2.657315      4.314522
  H      -7.727220     -4.187251      2.302238
  H      -8.854865     -4.728991      4.379193
  H      -7.800446     -6.092083      3.957175
  H      -5.992319     -4.867282      5.370286
  H      -7.386558     -4.128224      6.256244
  H      -1.916887     -2.142560      7.787819
  H      -0.314448     -2.678168      8.355710
  H      -1.753439     -3.660573      8.697137
  H      -0.547197     -3.101236      5.901495
  H      -0.363794     -4.616870      6.775386
  H      -2.323964     -4.246255      4.970494
  H      -3.971747     -5.081951      6.982599
  H      -1.541999     -6.941079      6.745693
  H      -1.732083     -5.768494      8.053200
  H      -3.888782     -6.730601      8.730317
  H      -3.799009     -7.947951      7.421374
  N      -4.037173     -3.244814      5.100898
  H      -3.961573     -2.446787      5.725445
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.156812545423
  N      -2.590178     -3.649459      2.872575
  C      -1.997182     -4.446099      1.780080
  C      -2.141530     -5.921200      2.053743
  N      -3.534500     -6.188447      2.488076
  C      -4.516589     -6.194281      1.376050
  C      -5.885649     -5.851793      1.937658
  N      -5.780290     -4.716704      2.862985
  Mo     -4.084837     -4.484774      3.877944
  N      -3.515917     -5.922020      5.115784
  C      -3.147894     -7.261775      4.682994
  C      -3.627429     -7.460110      3.259867
  H      -3.616555     -8.035409      5.314759
  H      -2.055454     -7.410036      4.754779
  H      -4.676570     -7.781196      3.255412
  H      -3.029723     -8.237128      2.755804
  H      -6.564223     -5.610606      1.101659
  H      -6.329295     -6.728996      2.444512
  H      -4.208804     -5.424287      0.655294
  H      -4.523074     -7.165246      0.853400
  H      -0.923055     -4.213384      1.685469
  H      -2.474023     -4.172976      0.820069
  H      -1.472073     -6.220394      2.872625
  H      -1.887150     -6.515171      1.160315
  C      -5.293587      0.188372      1.613477
  C      -3.904716     -0.436053      1.594142
  N      -3.813459     -1.531321      2.573112
  C      -2.490701     -2.184906      2.557993
  C      -1.550740     -1.448755      3.534439
  C      -0.081244     -1.763438      3.371086
  F       0.203628     -3.123059      3.663865
  C      -7.868519     -0.630456      4.362728
  C      -8.182154     -2.046828      3.898469
  N      -6.945504     -2.752625      3.560100
  C      -7.097929     -4.155346      3.210836
  C      -7.801670     -5.043008      4.289694
  C      -7.061753     -4.958856      5.609137
  F      -7.198612     -6.142151      6.363313
  C      -1.267013     -3.018013      7.933899
  C      -1.041352     -3.756268      6.617604
  N      -2.297919     -4.177053      5.998950
  C      -3.065820     -5.400187      6.419283
  C      -2.284377     -6.360983      7.314794
  C      -3.206754     -7.297455      8.079022
  F      -2.431853     -8.129883      8.905755
  H      -5.404266      0.905255      0.788015
  H      -5.488085      0.712313      2.559996
  H      -6.064695     -0.588617      1.500466
  H      -3.144957      0.320974      1.846631
  H      -3.669288     -0.785949      0.566417
  H      -4.517485     -2.231667      2.310341
  H      -2.043111     -2.117053      1.545119
  H      -1.889096     -1.630065      4.564957
  H      -1.660160     -0.367562      3.347298
  H       0.253443     -1.590711      2.335548
  H       0.533547     -1.157599      4.053136
  H      -7.308608     -0.077394      3.596082
  H      -7.260140     -0.647521      5.280781
  H      -8.795779     -0.085628      4.586517
  H      -8.816887     -2.018777      2.996558
  H      -8.775503     -2.559976      4.682933
  H      -6.263877     -2.655078      4.320434
  H      -7.727466     -4.186382      2.302863
  H      -8.851869     -4.733415      4.381372
  H      -7.793488     -6.091362      3.954767
  H      -5.985335     -4.867178      5.369986
  H      -7.379305     -4.126687      6.252981
  H      -1.911190     -2.139931      7.779468
  H      -0.308016     -2.673993      8.346082
  H      -1.746581     -3.656676      8.689952
  H      -0.547352     -3.098170      5.892152
  H      -0.356736     -4.613313      6.765173
  H      -2.322089     -4.244426      4.967173
  H      -3.967472     -5.077371      6.981675
  H      -1.536719     -6.938452      6.755049
  H      -1.736374     -5.765971      8.060279
  H      -3.894116     -6.729408      8.726173
  H      -3.797982     -7.948832      7.419875
  N      -4.037833     -3.245867      5.104874
  H      -3.962071     -2.455775      5.739644
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.156901509683
  N      -2.593348     -3.651716      2.872597
  C      -1.995294     -4.447639      1.783375
  C      -2.145246     -5.923867      2.055561
  N      -3.539568     -6.188896      2.490316
  C      -4.517701     -6.196624      1.375011
  C      -5.888231     -5.850501      1.931132
  N      -5.781563     -4.716986      2.858112
  Mo     -4.089708     -4.484793      3.878614
  N      -3.518281     -5.919542      5.117959
  C      -3.150006     -7.259934      4.685951
  C      -3.633463     -7.459440      3.263318
  H      -3.618575     -8.033463      5.317656
  H      -2.057449     -7.406995      4.754610
  H      -4.684473     -7.774950      3.264177
  H      -3.041239     -8.240666      2.759360
  H      -6.562713     -5.603794      1.093518
  H      -6.336959     -6.726907      2.434916
  H      -4.208242     -5.425566      0.655965
  H      -4.521821     -7.167332      0.852358
  H      -0.920181     -4.217109      1.695821
  H      -2.465974     -4.173790      0.820493
  H      -1.476472     -6.226779      2.873569
  H      -1.892919     -6.518105      1.161812
  C      -5.294785      0.188317      1.618642
  C      -3.906761     -0.437954      1.593306
  N      -3.812580     -1.529569      2.575855
  C      -2.492222     -2.186501      2.559554
  C      -1.551588     -1.455794      3.538320
  C      -0.081158     -1.765105      3.374204
  F       0.208137     -3.126383      3.656585
  C      -7.867833     -0.633856      4.368637
  C      -8.184791     -2.043389      3.886915
  N      -6.946388     -2.752506      3.557386
  C      -7.098501     -4.155039      3.208453
  C      -7.794935     -5.046936      4.288422
  C      -7.050455     -4.962699      5.604707
  F      -7.186637     -6.145362      6.358338
  C      -1.262515     -3.013271      7.925814
  C      -1.038721     -3.754084      6.610598
  N      -2.296431     -4.175649      5.993964
  C      -3.063269     -5.396522      6.418873
  C      -2.284291     -6.356046      7.316649
  C      -3.208002     -7.293834      8.077653
  F      -2.434331     -8.126562      8.905696
  H      -5.405466      0.913045      0.800124
  H      -5.486553      0.703570      2.570606
  H      -6.066739     -0.586885      1.499831
  H      -3.144512      0.318737      1.839520
  H      -3.676807     -0.790857      0.565325
  H      -4.521543     -2.228154      2.322000
  H      -2.044945     -2.118984      1.546458
  H      -1.891635     -1.642072      4.567516
  H      -1.661349     -0.373002      3.359201
  H       0.253727     -1.582832      2.340431
  H       0.530998     -1.163591      4.062356
  H      -7.290318     -0.079542      3.615953
  H      -7.275577     -0.663697      5.296942
  H      -8.793949     -0.082681      4.581139
  H      -8.808117     -2.003283      2.977605
  H      -8.788960     -2.561913      4.659218
  H      -6.274087     -2.655919      4.326234
  H      -7.730501     -4.186850      2.302308
  H      -8.846804     -4.745005      4.386222
  H      -7.781876     -6.093922      3.949549
  H      -5.973977     -4.867681      5.364922
  H      -7.365644     -4.129554      6.248843
  H      -1.901039     -2.131506      7.768773
  H      -0.302921     -2.674456      8.340807
  H      -1.748735     -3.648246      8.680790
  H      -0.546284     -3.096176      5.883925
  H      -0.353532     -4.610676      6.757778
  H      -2.322397     -4.237525      4.962987
  H      -3.963628     -5.068398      6.980968
  H      -1.532245     -6.932056      6.761047
  H      -1.740787     -5.759613      8.064574
  H      -3.896454     -6.725925      8.723809
  H      -3.798178     -7.946102      7.418649
  N      -4.040590     -3.246581      5.108461
  H      -3.962072     -2.465557      5.754678
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.156939465845
  N      -2.594461     -3.653802      2.871505
  C      -1.994216     -4.450440      1.784249
  C      -2.147222     -5.926640      2.057112
  N      -3.542192     -6.190012      2.491635
  C      -4.518511     -6.198206      1.374651
  C      -5.889790     -5.849308      1.926687
  N      -5.782532     -4.716224      2.854266
  Mo     -4.092560     -4.484698      3.878033
  N      -3.520551     -5.917994      5.119006
  C      -3.152877     -7.258913      4.687842
  C      -3.637386     -7.459311      3.265885
  H      -3.620741     -8.032601      5.319790
  H      -2.060098     -7.404790      4.755593
  H      -4.689445     -7.771646      3.268489
  H      -3.047464     -8.242840      2.762787
  H      -6.561028     -5.599709      1.087275
  H      -6.342309     -6.724817      2.428645
  H      -4.207481     -5.426586      0.656789
  H      -4.521708     -7.168978      0.852230
  H      -0.918396     -4.222156      1.700759
  H      -2.460952     -4.176295      0.819555
  H      -1.478619     -6.230443      2.874921
  H      -1.896075     -6.522036      1.163819
  C      -5.291911      0.190212      1.622351
  C      -3.905397     -0.438900      1.593309
  N      -3.810334     -1.529048      2.577203
  C      -2.491598     -2.188560      2.559130
  C      -1.550944     -1.459020      3.537732
  C      -0.079871     -1.765561      3.374443
  F       0.211167     -3.127593      3.652736
  C      -7.869217     -0.638440      4.377003
  C      -8.187524     -2.042787      3.881460
  N      -6.947914     -2.753545      3.558540
  C      -7.099522     -4.155670      3.207548
  C      -7.791608     -5.050006      4.287479
  C      -7.044853     -4.965432      5.601883
  F      -7.177593     -6.148880      6.354568
  C      -1.261816     -3.007289      7.921225
  C      -1.038582     -3.751168      6.607560
  N      -2.296542     -4.173256      5.991750
  C      -3.062630     -5.393751      6.418448
  C      -2.284399     -6.352495      7.317234
  C      -3.207815     -7.291967      8.076500
  F      -2.433607     -8.125420      8.903476
  H      -5.400065      0.922740      0.810453
  H      -5.483297      0.697075      2.578933
  H      -6.065548     -0.582184      1.495661
  H      -3.140716      0.316476      1.836510
  H      -3.679185     -0.793224      0.564999
  H      -4.522227     -2.226371      2.328257
  H      -2.044994     -2.121538      1.545662
  H      -1.892304     -1.647633      4.566148
  H      -1.661284     -0.375754      3.361423
  H       0.256204     -1.579512      2.341730
  H       0.530411     -1.165616      4.065639
  H      -7.280622     -0.082238      3.634230
  H      -7.287662     -0.677684      5.311724
  H      -8.794644     -0.083475      4.582676
  H      -8.801926     -1.993069      2.966612
  H      -8.800235     -2.565552      4.644121
  H      -6.281681     -2.658634      4.333002
  H      -7.733118     -4.186573      2.302539
  H      -8.844207     -4.751625      4.388892
  H      -7.776375     -6.096402      3.946689
  H      -5.968661     -4.866629      5.360518
  H      -7.360196     -4.132664      6.246527
  H      -1.894377     -2.121786      7.760740
  H      -0.301616     -2.673631      8.339083
  H      -1.754616     -3.638053      8.675535
  H      -0.545843     -3.095024      5.879734
  H      -0.354396     -4.608231      6.756495
  H      -2.322979     -4.233606      4.960663
  H      -3.962711     -5.063694      6.980139
  H      -1.530701     -6.927477      6.762564
  H      -1.742726     -5.755315      8.065948
  H      -3.896729     -6.725420      8.723375
  H      -3.797409     -7.943903      7.416705
  N      -4.042231     -3.246331      5.108632
  H      -3.963194     -2.468450      5.758656
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.156978196034
  N      -2.596010     -3.656560      2.869037
  C      -1.994050     -4.454226      1.783668
  C      -2.149943     -5.930262      2.058235
  N      -3.545002     -6.192433      2.492834
  C      -4.519843     -6.201421      1.374251
  C      -5.891789     -5.850620      1.922646
  N      -5.784049     -4.716779      2.849254
  Mo     -4.096175     -4.484614      3.876431
  N      -3.523702     -5.915715      5.119752
  C      -3.157052     -7.257461      4.690161
  C      -3.640890     -7.459976      3.268848
  H      -3.623822     -8.031130      5.322931
  H      -2.063978     -7.401765      4.758248
  H      -4.693456     -7.770751      3.271459
  H      -3.051103     -8.244963      2.767786
  H      -6.560026     -5.599593      1.081177
  H      -6.347513     -6.724824      2.423929
  H      -4.207297     -5.429791      0.657040
  H      -4.521858     -7.172883      0.853233
  H      -0.917468     -4.228295      1.704317
  H      -2.456481     -4.179465      0.817046
  H      -1.481051     -6.233610      2.875951
  H      -1.899814     -6.527427      1.165815
  C      -5.288368      0.195158      1.630290
  C      -3.903658     -0.437239      1.596850
  N      -3.808291     -1.528639      2.579068
  C      -2.490717     -2.191424      2.557642
  C      -1.549405     -1.462583      3.535763
  C      -0.077869     -1.767172      3.373295
  F       0.213172     -3.130219      3.647574
  C      -7.867831     -0.644753      4.386819
  C      -8.188673     -2.042491      3.874361
  N      -6.948566     -2.756659      3.560330
  C      -7.100832     -4.158040      3.206042
  C      -7.788750     -5.054971      4.285861
  C      -7.039896     -4.968896      5.598780
  F      -7.164694     -6.154076      6.350017
  C      -1.262852     -2.999523      7.916135
  C      -1.039976     -3.747062      6.604497
  N      -2.298259     -4.169631      5.989486
  C      -3.063206     -5.389679      6.417613
  C      -2.284733     -6.347203      7.317138
  C      -3.206871     -7.287712      8.076658
  F      -2.431071     -8.122087      8.901037
  H      -5.390923      0.941777      0.830593
  H      -5.482482      0.686103      2.594599
  H      -6.063904     -0.572542      1.486932
  H      -3.136510      0.315928      1.839569
  H      -3.680845     -0.790317      0.567423
  H      -4.523093     -2.224112      2.333208
  H      -2.045178     -2.124745      1.543504
  H      -1.891420     -1.655120      4.563337
  H      -1.660748     -0.379034      3.362697
  H       0.260117     -1.578062      2.341794
  H       0.530959     -1.169316      4.067566
  H      -7.265975     -0.087004      3.655855
  H      -7.298972     -0.695740      5.328726
  H      -8.791707     -0.084311      4.584416
  H      -8.791250     -1.979976      2.952531
  H      -8.813177     -2.569289      4.624591
  H      -6.288936     -2.664576      4.340665
  H      -7.736200     -4.186228      2.302229
  H      -8.841937     -4.759608      4.390413
  H      -7.771539     -6.101084      3.944311
  H      -5.964515     -4.863654      5.355278
  H      -7.357890     -4.138312      6.244917
  H      -1.887238     -2.109008      7.751249
  H      -0.301866     -2.672914      8.337800
  H      -1.764198     -3.624795      8.669392
  H      -0.546492     -3.093444      5.875145
  H      -0.357494     -4.604935      6.756229
  H      -2.324308     -4.229492      4.958033
  H      -3.963179     -5.058372      6.978910
  H      -1.531337     -6.922114      6.761791
  H      -1.742916     -5.749079      8.064935
  H      -3.895116     -6.722611      8.725456
  H      -3.796918     -7.938679      7.416392
  N      -4.044864     -3.245501      5.106794
  H      -3.965212     -2.468391      5.757733
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157003524509
  N      -2.596587     -3.657830      2.866583
  C      -1.994918     -4.456325      1.781524
  C      -2.151252     -5.931875      2.057732
  N      -3.545825     -6.193958      2.492992
  C      -4.520824     -6.203593      1.374299
  C      -5.892779     -5.852412      1.922084
  N      -5.784858     -4.717018      2.846701
  Mo     -4.097395     -4.484359      3.874764
  N      -3.524487     -5.914606      5.119316
  C      -3.159287     -7.257101      4.691331
  C      -3.641031     -7.460790      3.269921
  H      -3.626398     -8.030099      5.324720
  H      -2.066242     -7.401646      4.761101
  H      -4.693082     -7.773335      3.270577
  H      -3.048828     -8.244930      2.770343
  H      -6.560627     -5.602759      1.079822
  H      -6.348737     -6.725698      2.424652
  H      -4.207812     -5.432645      0.656636
  H      -4.522602     -7.175838      0.854707
  H      -0.918034     -4.231400      1.703087
  H      -2.456158     -4.181068      0.814516
  H      -1.481678     -6.233666      2.875490
  H      -1.901465     -6.530283      1.166010
  C      -5.284443      0.199408      1.634525
  C      -3.900558     -0.434260      1.600526
  N      -3.806707     -1.528697      2.579331
  C      -2.489490     -2.193104      2.555800
  C      -1.547780     -1.464242      3.533705
  C      -0.076358     -1.769652      3.371796
  F       0.212686     -3.133347      3.645310
  C      -7.869038     -0.649054      4.393347
  C      -8.189862     -2.043840      3.872631
  N      -6.949394     -2.758903      3.562772
  C      -7.101683     -4.159767      3.205554
  C      -7.788240     -5.058027      4.284792
  C      -7.038697     -4.970409      5.597348
  F      -7.156054     -6.157384      6.347232
  C      -1.263893     -2.994847      7.914031
  C      -1.041213     -3.744266      6.603446
  N      -2.299692     -4.167048      5.988947
  C      -3.063997     -5.387250      6.416867
  C      -2.285391     -6.343946      7.317281
  C      -3.207186     -7.284249      8.077454
  F      -2.430966     -8.119298      8.900533
  H      -5.381341      0.956613      0.844104
  H      -5.483400      0.677986      2.604048
  H      -6.060702     -0.564769      1.476425
  H      -3.132985      0.317525      1.846233
  H      -3.677433     -0.784384      0.570172
  H      -4.522131     -2.222952      2.331666
  H      -2.044582     -2.126509      1.541272
  H      -1.889711     -1.658921      4.560948
  H      -1.659583     -0.380756      3.361674
  H       0.263115     -1.580521      2.340796
  H       0.532480     -1.172848      4.066964
  H      -7.262471     -0.089693      3.667492
  H      -7.305105     -0.705155      5.337886
  H      -8.792587     -0.087100      4.588149
  H      -8.786643     -1.975178      2.947490
  H      -8.820097     -2.572774      4.616583
  H      -6.292119     -2.668477      4.345182
  H      -7.737805     -4.185366      2.302203
  H      -8.841478     -4.762938      4.390007
  H      -7.770760     -6.104357      3.943993
  H      -5.964057     -4.860032      5.352373
  H      -7.360251     -4.142506      6.245028
  H      -1.884386     -2.101983      7.747166
  H      -0.302390     -2.671539      8.337144
  H      -1.768935     -3.617484      8.666985
  H      -0.547357     -3.092031      5.873218
  H      -0.359607     -4.602532      6.756821
  H      -2.324700     -4.228399      4.956803
  H      -3.964636     -5.056279      6.977297
  H      -1.533235     -6.919751      6.761126
  H      -1.742493     -5.745436      8.063882
  H      -3.894948     -6.719675      8.727175
  H      -3.797651     -7.934176      7.416510
  N      -4.045754     -3.244422      5.104192
  H      -3.966387     -2.465786      5.753176
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157035223732
  N      -2.597221     -3.658539      2.863075
  C      -1.997073     -4.457629      1.777448
  C      -2.152489     -5.932713      2.055703
  N      -3.545919     -6.195796      2.492736
  C      -4.522068     -6.206553      1.374672
  C      -5.893448     -5.855845      1.923918
  N      -5.785413     -4.717606      2.844813
  Mo     -4.097616     -4.483827      3.872695
  N      -3.523980     -5.913337      5.117917
  C      -3.161294     -7.257103      4.692474
  C      -3.638701     -7.462418      3.270178
  H      -3.630628     -8.028083      5.326774
  H      -2.068645     -7.403801      4.765766
  H      -4.689093     -7.780240      3.266804
  H      -3.041079     -8.243523      2.772286
  H      -6.562993     -5.610159      1.081756
  H      -6.347265     -6.728166      2.429922
  H      -4.208994     -5.437507      0.655163
  H      -4.524259     -7.180136      0.857503
  H      -0.920220     -4.232560      1.698111
  H      -2.459015     -4.182144      0.810834
  H      -1.481679     -6.231860      2.873475
  H      -1.902848     -6.532337      1.164716
  C      -5.280832      0.204930      1.640097
  C      -3.896715     -0.427884      1.607685
  N      -3.805821     -1.529167      2.578890
  C      -2.488229     -2.194412      2.553038
  C      -1.545733     -1.465790      3.531306
  C      -0.074854     -1.773692      3.369077
  F       0.210718     -3.137837      3.643462
  C      -7.871263     -0.652226      4.395367
  C      -8.190834     -2.046747      3.872780
  N      -6.950225     -2.761618      3.565006
  C      -7.102235     -4.162010      3.205184
  C      -7.788328     -5.061274      4.284175
  C      -7.038187     -4.970685      5.596743
  F      -7.144360     -6.159993      6.345060
  C      -1.264475     -2.992287      7.913731
  C      -1.042327     -3.742190      6.603362
  N      -2.301278     -4.164515      5.989310
  C      -3.065404     -5.384746      6.416014
  C      -2.286810     -6.340921      7.317415
  C      -3.209057     -7.279350      8.079365
  F      -2.433325     -8.115872      8.900971
  H      -5.369999      0.975976      0.862222
  H      -5.488745      0.666536      2.615933
  H      -6.056426     -0.555282      1.460765
  H      -3.130879      0.322926      1.861431
  H      -3.669682     -0.770906      0.575790
  H      -4.520258     -2.221988      2.324198
  H      -2.044005     -2.127448      1.538186
  H      -1.886505     -1.662869      4.558467
  H      -1.658036     -0.382484      3.360196
  H       0.265653     -1.586173      2.338150
  H       0.535203     -1.177584      4.063782
  H      -7.265340     -0.091792      3.669802
  H      -7.307163     -0.708655      5.339721
  H      -8.795179     -0.090992      4.590315
  H      -8.785285     -1.976445      2.946254
  H      -8.823565     -2.575973      4.614444
  H      -6.292625     -2.671914      4.347000
  H      -7.738911     -4.184855      2.302125
  H      -8.841389     -4.765289      4.388732
  H      -7.771250     -6.108303      3.945828
  H      -5.964853     -4.853195      5.349691
  H      -7.365599     -4.146926      6.246548
  H      -1.883374     -2.098393      7.746760
  H      -0.302436     -2.670555      8.336853
  H      -1.770410     -3.614172      8.666633
  H      -0.548409     -3.090490      5.872708
  H      -0.361069     -4.600598      6.757428
  H      -2.324397     -4.228378      4.956161
  H      -3.967252     -5.055142      6.975258
  H      -1.537231     -6.918988      6.760163
  H      -1.741431     -5.742390      8.062017
  H      -3.895284     -6.714240      8.730170
  H      -3.801215     -7.927277      7.417907
  N      -4.045751     -3.242712      5.100470
  H      -3.966370     -2.460883      5.745436
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157063936252
  N      -2.597307     -3.658128      2.860980
  C      -1.998736     -4.457325      1.774434
  C      -2.152666     -5.932161      2.053771
  N      -3.545358     -6.196259      2.492469
  C      -4.522483     -6.207623      1.375109
  C      -5.893213     -5.856879      1.926013
  N      -5.785341     -4.716655      2.844393
  Mo     -4.096625     -4.483227      3.871476
  N      -3.522475     -5.912659      5.116757
  C      -3.162008     -7.257502      4.693155
  C      -3.636184     -7.463420      3.269628
  H      -3.634469     -8.026217      5.327879
  H      -2.069955     -7.407261      4.769263
  H      -4.685199     -7.785602      3.263354
  H      -3.034790     -8.241811      2.772090
  H      -6.564846     -5.614474      1.084545
  H      -6.344648     -6.728813      2.434753
  H      -4.209217     -5.440434      0.653796
  H      -4.525737     -7.182007      0.859369
  H      -0.922178     -4.231425      1.693091
  H      -2.462702     -4.182282      0.808692
  H      -1.480992     -6.229998      2.871363
  H      -1.903317     -6.532092      1.162906
  C      -5.278550      0.207589      1.642008
  C      -3.893395     -0.422956      1.612769
  N      -3.805114     -1.529532      2.578134
  C      -2.487239     -2.194476      2.551702
  C      -1.544222     -1.466961      3.530939
  C      -0.073964     -1.777171      3.367430
  F       0.209435     -3.141440      3.642712
  C      -7.877301     -0.652617      4.392225
  C      -8.193617     -2.050084      3.875386
  N      -6.952347     -2.762190      3.565605
  C      -7.102550     -4.162647      3.205322
  C      -7.788267     -5.062472      4.284734
  C      -7.037205     -4.969600      5.597064
  F      -7.134596     -6.160598      6.344168
  C      -1.262695     -2.993477      7.914728
  C      -1.041677     -3.742788      6.603824
  N      -2.301324     -4.163598      5.989920
  C      -3.066163     -5.383533      6.415693
  C      -2.288202     -6.339759      7.317943
  C      -3.211844     -7.276234      8.080681
  F      -2.437552     -8.114461      8.901711
  H      -5.363689      0.984561      0.869563
  H      -5.492366      0.661656      2.620108
  H      -6.052811     -0.551340      1.451890
  H      -3.130352      0.328141      1.873633
  H      -3.661412     -0.760264      0.580045
  H      -4.517871     -2.221512      2.316363
  H      -2.043096     -2.126911      1.536864
  H      -1.883802     -1.664617      4.558319
  H      -1.656406     -0.383697      3.360125
  H       0.266074     -1.590825      2.336138
  H       0.537693     -1.181276      4.060931
  H      -7.277277     -0.091578      3.662260
  H      -7.308325     -0.703823      5.333936
  H      -8.802786     -0.095012      4.590080
  H      -8.791354     -1.984651      2.950573
  H      -8.822925     -2.578511      4.620579
  H      -6.292007     -2.670961      4.345030
  H      -7.739596     -4.185402      2.302483
  H      -8.841283     -4.766035      4.388467
  H      -7.771334     -6.110032      3.948239
  H      -5.965177     -4.846408      5.347854
  H      -7.368666     -4.149140      6.248839
  H      -1.883569     -2.100679      7.749523
  H      -0.300283     -2.670371      8.335945
  H      -1.765883     -3.616776      8.668273
  H      -0.547360     -3.091083      5.873338
  H      -0.360584     -4.601439      6.757387
  H      -2.323088     -4.229370      4.956141
  H      -3.968834     -5.055021      6.974171
  H      -1.539613     -6.919421      6.761124
  H      -1.741898     -5.741359      8.061909
  H      -3.896650     -6.709936      8.731929
  H      -3.805815     -7.922331      7.418970
  N      -4.044526     -3.241419      5.098249
  H      -3.965281     -2.457927      5.741060
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157135073084
  N      -2.597858     -3.657240      2.855539
  C      -2.002901     -4.456299      1.766893
  C      -2.153191     -5.931012      2.049052
  N      -3.544376     -6.197599      2.492388
  C      -4.523554     -6.210860      1.376474
  C      -5.892596     -5.858562      1.930511
  N      -5.785126     -4.713749      2.843307
  Mo     -4.094205     -4.481512      3.868817
  N      -3.518288     -5.909591      5.113757
  C      -3.164510     -7.258092      4.695921
  C      -3.630369     -7.465954      3.268862
  H      -3.647342     -8.019549      5.331526
  H      -2.074417     -7.417147      4.779477
  H      -4.676004     -7.798428      3.255976
  H      -3.020202     -8.237940      2.772224
  H      -6.568933     -5.622871      1.090900
  H      -6.338911     -6.729620      2.445224
  H      -4.209588     -5.448598      0.650370
  H      -4.529744     -7.187189      0.864340
  H      -0.927323     -4.227867      1.680134
  H      -2.472936     -4.184032      0.803256
  H      -1.479515     -6.226434      2.865962
  H      -1.905141     -6.531698      1.158353
  C      -5.273520      0.214615      1.648870
  C      -3.884561     -0.408070      1.628688
  N      -3.803415     -1.530514      2.576197
  C      -2.485083     -2.194482      2.548495
  C      -1.540513     -1.471055      3.530472
  C      -0.071782     -1.786257      3.362696
  F       0.207736     -3.150636      3.639421
  C      -7.895465     -0.652440      4.377064
  C      -8.202301     -2.059882      3.881900
  N      -6.958937     -2.763478      3.564371
  C      -7.103490     -4.164580      3.205765
  C      -7.786000     -5.065896      4.288186
  C      -7.030953     -4.965844      5.598545
  F      -7.103010     -6.160914      6.342459
  C      -1.255995     -2.998839      7.917364
  C      -1.038567     -3.745709      6.604452
  N      -2.300330     -4.161401      5.990444
  C      -3.067996     -5.379806      6.414961
  C      -2.292702     -6.336907      7.319277
  C      -3.220849     -7.268357      8.082978
  F      -2.451042     -8.112117      8.902275
  H      -5.349967      1.005517      0.889693
  H      -5.502848      0.650250      2.631850
  H      -6.042536     -0.542466      1.432498
  H      -3.130647      0.344086      1.911377
  H      -3.636895     -0.727389      0.593771
  H      -4.511592     -2.219266      2.293818
  H      -2.040902     -2.125021      1.533889
  H      -1.877253     -1.669047      4.558524
  H      -1.651593     -0.387538      3.360897
  H       0.265709     -1.601781      2.330242
  H       0.544074     -1.190918      4.053033
  H      -7.313661     -0.091813      3.632265
  H      -7.311460     -0.685516      5.310365
  H      -8.825323     -0.105319      4.583444
  H      -8.812641     -2.012665      2.964119
  H      -8.817927     -2.584680      4.641073
  H      -6.290663     -2.665921      4.336128
  H      -7.742409     -4.190300      2.304235
  H      -8.839467     -4.770970      4.391158
  H      -7.767492     -6.114643      3.955943
  H      -5.963176     -4.825258      5.342296
  H      -7.372593     -4.154122      6.255760
  H      -1.883960     -2.110085      7.757879
  H      -0.292829     -2.670612      8.332739
  H      -1.750199     -3.626936      8.672851
  H      -0.542854     -3.093547      5.875082
  H      -0.358029     -4.605288      6.755466
  H      -2.318766     -4.231080      4.955370
  H      -3.972282     -5.053217      6.971749
  H      -1.545021     -6.920002      6.765089
  H      -1.745495     -5.739067      8.062957
  H      -3.901327     -6.698414      8.735573
  H      -3.820335     -7.909313      7.421092
  N      -4.041459     -3.238078      5.093460
  H      -3.961362     -2.453192      5.734487
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157185694024
  N      -2.598351     -3.656817      2.851843
  C      -2.005289     -4.455773      1.762191
  C      -2.153615     -5.930509      2.046270
  N      -3.544262     -6.198236      2.492732
  C      -4.524206     -6.212684      1.377407
  C      -5.892411     -5.857872      1.931580
  N      -5.785401     -4.710600      2.841712
  Mo     -4.093141     -4.480169      3.866844
  N      -3.516106     -5.906523      5.112081
  C      -3.167248     -7.257867      4.698627
  C      -3.627606     -7.467085      3.268997
  H      -3.658102     -8.014099      5.334159
  H      -2.078660     -7.423164      4.787254
  H      -4.671523     -7.804756      3.252406
  H      -3.012773     -8.235828      2.773236
  H      -6.570201     -5.624461      1.092529
  H      -6.337321     -6.728291      2.448690
  H      -4.209411     -5.453388      0.648512
  H      -4.532345     -7.190092      0.867379
  H      -0.930301     -4.226336      1.672007
  H      -2.479313     -4.186235      0.799759
  H      -1.478757     -6.225317      2.862442
  H      -1.907138     -6.531754      1.155535
  C      -5.269363      0.218993      1.653738
  C      -3.877140     -0.396859      1.640825
  N      -3.801022     -1.530753      2.575191
  C      -2.483195     -2.194415      2.547160
  C      -1.537517     -1.475018      3.531091
  C      -0.069675     -1.792714      3.360335
  F       0.208358     -3.157495      3.635825
  C      -7.912478     -0.652871      4.364365
  C      -8.211446     -2.067979      3.886569
  N      -6.965921     -2.764002      3.561497
  C      -7.105022     -4.166118      3.206038
  C      -7.782442     -5.068795      4.292102
  C      -7.022920     -4.963151      5.599587
  F      -7.074111     -6.161103      6.340759
  C      -1.248635     -3.003482      7.917467
  C      -1.034880     -3.749326      6.603400
  N      -2.298785     -4.159707      5.989236
  C      -3.069409     -5.376315      6.414332
  C      -2.297036     -6.333979      7.320695
  C      -3.228861     -7.262223      8.084074
  F      -2.462453     -8.110271      8.902223
  H      -5.342019      1.016374      0.900956
  H      -5.508877      0.645403      2.638330
  H      -6.033451     -0.538881      1.423472
  H      -3.130822      0.356236      1.940306
  H      -3.616698     -0.702464      0.604848
  H      -4.506323     -2.216439      2.278192
  H      -2.038356     -2.123653      1.532884
  H      -1.873097     -1.672736      4.559467
  H      -1.646665     -0.390968      3.363017
  H       0.265669     -1.607560      2.327295
  H       0.548639     -1.198618      4.049594
  H      -7.344160     -0.093303      3.608518
  H      -7.317873     -0.671629      5.291423
  H      -8.845588     -0.113604      4.576800
  H      -8.832758     -2.036105      2.975462
  H      -8.814211     -2.590367      4.657746
  H      -6.292054     -2.660207      4.327604
  H      -7.746335     -4.196848      2.306326
  H      -8.836789     -4.777680      4.396452
  H      -7.760719     -6.118014      3.961629
  H      -5.959042     -4.807450      5.336636
  H      -7.370951     -4.158128      6.261613
  H      -1.881294     -2.117440      7.761630
  H      -0.284745     -2.671778      8.328295
  H      -1.736659     -3.634054      8.674949
  H      -0.536889     -3.097861      5.874831
  H      -0.356397     -4.610882      6.752498
  H      -2.315174     -4.231564      4.953548
  H      -3.974259     -5.049791      6.970080
  H      -1.548284     -6.918776      6.769899
  H      -1.750899     -5.736162      8.065238
  H      -3.906160     -6.689483      8.737559
  H      -3.832345     -7.899719      7.422453
  N      -4.039739     -3.235762      5.090500
  H      -3.958222     -2.452671      5.733568
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157243612887
  N      -2.599276     -3.657347      2.847627
  C      -2.007365     -4.456349      1.757825
  C      -2.154717     -5.931318      2.044143
  N      -3.545280     -6.199571      2.493543
  C      -4.525143     -6.215144      1.378095
  C      -5.893019     -5.856285      1.929811
  N      -5.786703     -4.707177      2.838467
  Mo     -4.093537     -4.478767      3.864216
  N      -3.514977     -5.901526      5.110397
  C      -3.172350     -7.256623      4.702758
  C      -3.626624     -7.468056      3.270433
  H      -3.672600     -8.006873      5.337815
  H      -2.085445     -7.428163      4.797148
  H      -4.669407     -7.809166      3.250418
  H      -3.007791     -8.234894      2.776854
  H      -6.569588     -5.622272      1.089971
  H      -6.339591     -6.725734      2.447274
  H      -4.208992     -5.458417      0.646976
  H      -4.534918     -7.193596      0.870216
  H      -0.932768     -4.226934      1.665018
  H      -2.484802     -4.190430      0.796037
  H      -1.478975     -6.226264      2.859501
  H      -1.910437     -6.533520      1.153474
  C      -5.264288      0.224323      1.663206
  C      -3.867826     -0.382543      1.658087
  N      -3.797208     -1.530905      2.575331
  C      -2.480603     -2.194847      2.546597
  C      -1.533395     -1.480896      3.532356
  C      -0.066376     -1.800716      3.358627
  F       0.210610     -3.166476      3.630198
  C      -7.933765     -0.654324      4.346962
  C      -8.223800     -2.078292      3.890590
  N      -6.975670     -2.765071      3.554906
  C      -7.107937     -4.169072      3.205804
  C      -7.776330     -5.073007      4.298052
  C      -7.009998     -4.960286      5.600655
  F      -7.034040     -6.161217      6.338408
  C      -1.238729     -3.007582      7.914526
  C      -1.029911     -3.753531      6.599822
  N      -2.296625     -4.156809      5.985455
  C      -3.071261     -5.370617      6.413011
  C      -2.302813     -6.328680      7.322172
  C      -3.238492     -7.254577      8.083929
  F      -2.475372     -8.106974      8.900953
  H      -5.335330      1.026722      0.915621
  H      -5.514701      0.642653      2.648520
  H      -6.021539     -0.536646      1.421117
  H      -3.131054      0.371030      1.979044
  H      -3.591455     -0.670149      0.621080
  H      -4.499913     -2.211871      2.261540
  H      -2.034471     -2.122789      1.532772
  H      -1.868683     -1.678112      4.560879
  H      -1.638778     -0.395895      3.366730
  H       0.266787     -1.612903      2.325350
  H       0.554102     -1.209314      4.048282
  H      -7.380504     -0.097521      3.578104
  H      -7.327577     -0.655993      5.266782
  H      -8.870085     -0.123142      4.565766
  H      -8.859301     -2.065508      2.988863
  H      -8.808964     -2.597646      4.677346
  H      -6.295797     -2.652863      4.314639
  H      -7.753261     -4.208593      2.309316
  H      -8.832192     -4.789200      4.406368
  H      -7.748677     -6.122374      3.968374
  H      -5.951584     -4.784164      5.328504
  H      -7.364411     -4.163307      6.269042
  H      -1.875075     -2.123687      7.761367
  H      -0.273796     -2.672962      8.320429
  H      -1.721270     -3.638952      8.674904
  H      -0.528185     -3.104158      5.871918
  H      -0.355650     -4.618688      6.747126
  H      -2.311323     -4.230529      4.949464
  H      -3.976130     -5.042720      6.967763
  H      -1.551168     -6.914183      6.776148
  H      -1.759643     -5.730500      8.068687
  H      -3.912936     -6.679335      8.738221
  H      -3.845482     -7.889025      7.422665
  N      -4.039541     -3.233396      5.087217
  H      -3.955259     -2.455777      5.736704
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157278220076
  N      -2.599740     -3.657814      2.846420
  C      -2.007437     -4.457227      1.757435
  C      -2.155491     -5.932285      2.044385
  N      -3.546554     -6.200067      2.493875
  C      -4.525575     -6.216046      1.377831
  C      -5.893996     -5.855263      1.926411
  N      -5.788058     -4.706569      2.836023
  Mo     -4.095102     -4.478136      3.862686
  N      -3.516500     -5.898576      5.110106
  C      -3.176160     -7.255018      4.704711
  C      -3.628261     -7.467693      3.271756
  H      -3.679155     -8.003907      5.339088
  H      -2.089631     -7.427249      4.801170
  H      -4.671411     -7.807794      3.250855
  H      -3.008915     -8.235439      2.780261
  H      -6.567298     -5.618254      1.084790
  H      -6.344224     -6.724099      2.441772
  H      -4.208917     -5.459183      0.646992
  H      -4.535045     -7.194677      0.870414
  H      -0.932617     -4.229067      1.665072
  H      -2.484831     -4.192673      0.795253
  H      -1.479839     -6.227704      2.859607
  H      -1.911977     -6.535087      1.153923
  C      -5.262323      0.226188      1.669413
  C      -3.864167     -0.376990      1.665437
  N      -3.794572     -1.530185      2.576863
  C      -2.478972     -2.194778      2.547856
  C      -1.531176     -1.483574      3.534136
  C      -0.064253     -1.803843      3.360364
  F       0.212182     -3.170781      3.627486
  C      -7.942757     -0.655730      4.338770
  C      -8.230052     -2.083153      3.891658
  N      -6.980931     -2.765862      3.549429
  C      -7.110094     -4.171389      3.205098
  C      -7.772810     -5.075120      4.301180
  C      -7.002849     -4.959991      5.600903
  F      -7.014881     -6.162255      6.336679
  C      -1.232929     -3.008216      7.910190
  C      -1.027005     -3.755755      6.596051
  N      -2.295334     -4.155079      5.981840
  C      -3.072475     -5.366971      6.411959
  C      -2.305935     -6.324840      7.322711
  C      -3.242561     -7.251026      8.082987
  F      -2.479998     -8.103405      8.900836
  H      -5.336504      1.025927      0.919338
  H      -5.514012      0.646941      2.653325
  H      -6.016908     -0.538545      1.430731
  H      -3.130437      0.376448      1.993658
  H      -3.582789     -0.658201      0.628081
  H      -4.497274     -2.209209      2.258921
  H      -2.031652     -2.122397      1.534363
  H      -1.867557     -1.681089      4.562306
  H      -1.633710     -0.397937      3.370280
  H       0.269193     -1.612984      2.327740
  H       0.556197     -1.215292      4.052436
  H      -7.395644     -0.101015      3.564077
  H      -7.331487     -0.650594      5.255248
  H      -8.879695     -0.126748      4.560360
  H      -8.872884     -2.078478      2.995138
  H      -8.805676     -2.601439      4.686145
  H      -6.298818     -2.649939      4.306767
  H      -7.757696     -4.216689      2.310577
  H      -8.829522     -4.796031      4.412953
  H      -7.741434     -6.124146      3.970511
  H      -5.947073     -4.773781      5.324676
  H      -7.358878     -4.166377      6.272526
  H      -1.867340     -2.123029      7.756108
  H      -0.267027     -2.675114      8.315053
  H      -1.716438     -3.637061      8.672045
  H      -0.522672     -3.108832      5.867872
  H      -0.356646     -4.623906      6.743307
  H      -2.310365     -4.228992      4.946199
  H      -3.976684     -5.036949      6.966475
  H      -1.552265     -6.909741      6.778765
  H      -1.764990     -5.726223      8.070524
  H      -3.917516     -6.675582      8.736587
  H      -3.848874     -7.886049      7.421785
  N      -4.040843     -3.232623      5.085966
  H      -3.954434     -2.459769      5.740797
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157305794673
  N      -2.600012     -3.657887      2.846335
  C      -2.007105     -4.457813      1.758234
  C      -2.156133     -5.932903      2.045071
  N      -3.547406     -6.200413      2.493516
  C      -4.525984     -6.217043      1.377172
  C      -5.895082     -5.857080      1.924330
  N      -5.789227     -4.709168      2.834910
  Mo     -4.096820     -4.477985      3.861692
  N      -3.519001     -5.897270      5.110137
  C      -3.178263     -7.253684      4.705086
  C      -3.629669     -7.467031      3.272569
  H      -3.680018     -8.003805      5.339064
  H      -2.091332     -7.423678      4.801811
  H      -4.673189     -7.805963      3.251379
  H      -3.009981     -8.235771      2.782993
  H      -6.566151     -5.618377      1.081358
  H      -6.347459     -6.725594      2.438274
  H      -4.210078     -5.458783      0.647451
  H      -4.533934     -7.195616      0.869655
  H      -0.931867     -4.230921      1.667552
  H      -2.482727     -4.192770      0.795246
  H      -1.480814     -6.227913      2.860728
  H      -1.911975     -6.536116      1.155048
  C      -5.261683      0.227676      1.672996
  C      -3.863927     -0.376450      1.665974
  N      -3.793531     -1.528912      2.578307
  C      -2.478163     -2.194144      2.548936
  C      -1.530968     -1.483220      3.535528
  C      -0.063660     -1.802883      3.363334
  F       0.212576     -3.170807      3.626816
  C      -7.940559     -0.657743      4.339090
  C      -8.230232     -2.084300      3.890776
  N      -6.981570     -2.767621      3.546592
  C      -7.111230     -4.173959      3.204403
  C      -7.772359     -5.076441      4.301897
  C      -7.001884     -4.961441      5.601027
  F      -7.011709     -6.164384      6.335639
  C      -1.230521     -3.006350      7.905936
  C      -1.026239     -3.756113      6.592906
  N      -2.295494     -4.154102      5.979567
  C      -3.073674     -5.365143      6.411106
  C      -2.307852     -6.322675      7.322748
  C      -3.244114     -7.249619      8.082428
  F      -2.481100     -8.099132      8.902962
  H      -5.338954      1.024604      0.920288
  H      -5.510907      0.651643      2.656148
  H      -6.016650     -0.538597      1.440077
  H      -3.128283      0.375923      1.992527
  H      -3.585062     -0.658673      0.628283
  H      -4.497036     -2.208017      2.262530
  H      -2.030190     -2.121601      1.535610
  H      -1.868841     -1.682457      4.562964
  H      -1.632689     -0.397343      3.372939
  H       0.271682     -1.609620      2.331781
  H       0.555515     -1.216507      4.058349
  H      -7.393280     -0.103611      3.564072
  H      -7.328442     -0.654329      5.254995
  H      -8.876231     -0.126876      4.561548
  H      -8.873917     -2.077970      2.994955
  H      -8.804774     -2.603090      4.685678
  H      -6.299636     -2.652100      4.304322
  H      -7.759314     -4.220827      2.310350
  H      -8.829162     -4.798439      4.415336
  H      -7.740164     -6.125271      3.970469
  H      -5.946535     -4.772372      5.324876
  H      -7.358348     -4.168615      6.273444
  H      -1.858756     -2.117200      7.749005
  H      -0.263523     -2.678459      8.312553
  H      -1.719621     -3.630740      8.667860
  H      -0.521061     -3.111249      5.863731
  H      -0.358522     -4.626110      6.740960
  H      -2.311451     -4.228072      4.944323
  H      -3.977424     -5.033247      6.965268
  H      -1.554320     -6.907493      6.778378
  H      -1.767029     -5.723992      8.070549
  H      -3.921649     -6.674797      8.733896
  H      -3.847266     -7.887254      7.420944
  N      -4.042684     -3.232588      5.085162
  H      -3.954341     -2.461329      5.741565
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157332675664
  N      -2.599432     -3.657785      2.845077
  C      -2.007175     -4.457784      1.756628
  C      -2.156105     -5.932721      2.043803
  N      -3.546832     -6.200434      2.492944
  C      -4.526213     -6.216481      1.377163
  C      -5.894916     -5.857307      1.926200
  N      -5.789173     -4.708611      2.835857
  Mo     -4.095711     -4.478140      3.861106
  N      -3.517507     -5.898173      5.109406
  C      -3.177867     -7.255001      4.704553
  C      -3.628412     -7.467271      3.271575
  H      -3.681144     -8.004390      5.338230
  H      -2.091248     -7.426873      4.802219
  H      -4.671335     -7.807980      3.249644
  H      -3.007671     -8.234820      2.781441
  H      -6.568111     -5.621183      1.084161
  H      -6.344893     -6.725792      2.442258
  H      -4.210281     -5.458508      0.647209
  H      -4.534981     -7.195082      0.869584
  H      -0.932008     -4.230684      1.665151
  H      -2.482672     -4.192053      0.793756
  H      -1.480658     -6.227173      2.859594
  H      -1.911843     -6.536029      1.153851
  C      -5.259910      0.227708      1.668613
  C      -3.861936     -0.375759      1.664564
  N      -3.793218     -1.529577      2.575421
  C      -2.477341     -2.194109      2.546785
  C      -1.531958     -1.482250      3.534674
  C      -0.064229     -1.801109      3.363845
  F       0.212946     -3.168431      3.629034
  C      -7.940372     -0.658154      4.342605
  C      -8.229979     -2.084723      3.894130
  N      -6.981864     -2.767605      3.548174
  C      -7.111344     -4.173904      3.205162
  C      -7.773626     -5.076090      4.302160
  C      -7.003550     -4.960886      5.601657
  F      -7.013885     -6.163483      6.336870
  C      -1.231995     -3.006512      7.907799
  C      -1.027187     -3.755642      6.594459
  N      -2.296126     -4.154511      5.981281
  C      -3.073632     -5.366374      6.411047
  C      -2.307979     -6.323912      7.323034
  C      -3.244210     -7.250150      8.083535
  F      -2.481150     -8.099794      8.903802
  H      -5.334463      1.027727      0.918889
  H      -5.513535      0.647388      2.652474
  H      -6.013663     -0.537765      1.429062
  H      -3.127230      0.376358      1.993774
  H      -3.580848     -0.656774      0.627152
  H      -4.494463     -2.208949      2.255162
  H      -2.029011     -2.121708      1.533546
  H      -1.870776     -1.682129      4.561665
  H      -1.634785     -0.396626      3.371611
  H       0.271907     -1.608846      2.332349
  H       0.553964     -1.213104      4.058388
  H      -7.396013     -0.103016      3.566245
  H      -7.325531     -0.654615      5.256679
  H      -8.875919     -0.128283      4.567999
  H      -8.874685     -2.077863      2.999031
  H      -8.804024     -2.603685      4.689322
  H      -6.297477     -2.651753      4.303660
  H      -7.758858     -4.220021      2.310629
  H      -8.829926     -4.795791      4.414833
  H      -7.743356     -6.125302      3.971751
  H      -5.948169     -4.773572      5.325237
  H      -7.360256     -4.167796      6.273590
  H      -1.862465     -2.118809      7.751641
  H      -0.265238     -2.676465      8.313348
  H      -1.718709     -3.632136      8.670239
  H      -0.523062     -3.109814      5.865545
  H      -0.358363     -4.624857      6.742161
  H      -2.311772     -4.228883      4.945668
  H      -3.978233     -5.035528      6.964512
  H      -1.555478     -6.909575      6.778124
  H      -1.766156     -5.725216      8.070068
  H      -3.921391     -6.675114      8.735185
  H      -3.847755     -7.887397      7.422007
  N      -4.042078     -3.232703      5.083977
  H      -3.954431     -2.459856      5.738737
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157429485858
  N      -2.596617     -3.657621      2.839406
  C      -2.005910     -4.458253      1.750811
  C      -2.155700     -5.932617      2.038827
  N      -3.544439     -6.200757      2.490651
  C      -4.527143     -6.215098      1.377521
  C      -5.894246     -5.859939      1.933518
  N      -5.789378     -4.708615      2.840199
  Mo     -4.091708     -4.478212      3.858206
  N      -3.513116     -5.900233      5.106293
  C      -3.178084     -7.258633      4.703279
  C      -3.624096     -7.467856      3.268499
  H      -3.687931     -8.004570      5.335833
  H      -2.092909     -7.437392      4.805568
  H      -4.664709     -7.815157      3.243122
  H      -2.999078     -8.231703      2.777897
  H      -6.575096     -5.633361      1.095046
  H      -6.335065     -6.728410      2.457315
  H      -4.212002     -5.457574      0.647018
  H      -4.538574     -7.193763      0.869777
  H      -0.930630     -4.231085      1.657698
  H      -2.478690     -4.189874      0.787248
  H      -1.479816     -6.224982      2.855106
  H      -1.910949     -6.536365      1.149265
  C      -5.254690      0.228932      1.657006
  C      -3.854871     -0.369419      1.663597
  N      -3.792146     -1.532926      2.563537
  C      -2.473284     -2.193385      2.537666
  C      -1.535377     -1.479348      3.532092
  C      -0.065901     -1.793079      3.365883
  F       0.215334     -3.158887      3.632244
  C      -7.939540     -0.660146      4.350548
  C      -8.229815     -2.087947      3.906095
  N      -6.984659     -2.768634      3.549345
  C      -7.112367     -4.175835      3.207624
  C      -7.778562     -5.074865      4.304697
  C      -7.009552     -4.958374      5.605355
  F      -7.022413     -6.159237      6.343539
  C      -1.233907     -3.008146      7.912986
  C      -1.029442     -3.755630      6.598535
  N      -2.298493     -4.155986      5.987208
  C      -3.074817     -5.369923      6.410610
  C      -2.310263     -6.327945      7.323576
  C      -3.246602     -7.250626      8.087819
  F      -2.483595     -8.098596      8.909404
  H      -5.320740      1.042133      0.920801
  H      -5.526947      0.628976      2.643950
  H      -6.001294     -0.534586      1.390091
  H      -3.125367      0.380934      2.007620
  H      -3.563257     -0.640673      0.626590
  H      -4.482460     -2.212685      2.220393
  H      -2.022819     -2.122313      1.525331
  H      -1.877808     -1.685380      4.556540
  H      -1.642611     -0.394214      3.370792
  H       0.273160     -1.600558      2.335409
  H       0.547871     -1.201176      4.061120
  H      -7.411037     -0.102454      3.565126
  H      -7.309721     -0.653458      5.254268
  H      -8.873671     -0.134288      4.590581
  H      -8.882271     -2.081628      3.016594
  H      -8.797692     -2.606388      4.706115
  H      -6.288230     -2.648892      4.292921
  H      -7.757309     -4.222644      2.311166
  H      -8.832708     -4.785595      4.415265
  H      -7.756305     -6.125483      3.978385
  H      -5.954249     -4.777652      5.328085
  H      -7.366864     -4.163517      6.274715
  H      -1.871935     -2.125420      7.759584
  H      -0.267500     -2.670441      8.313223
  H      -1.711321     -3.637036      8.678516
  H      -0.529075     -3.106780      5.869877
  H      -0.357845     -4.622960      6.744601
  H      -2.314341     -4.230196      4.950680
  H      -3.982392     -5.042026      6.961294
  H      -1.562755     -6.917514      6.775986
  H      -1.763449     -5.729571      8.067057
  H      -3.923566     -6.674128      8.738344
  H      -3.850274     -7.888406      7.426814
  N      -4.040681     -3.232957      5.078918
  H      -3.952670     -2.456975      5.730093
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.157471742994
  N      -2.594834     -3.657163      2.837120
  C      -2.003878     -4.458612      1.749585
  C      -2.154890     -5.932697      2.037411
  N      -3.543251     -6.200380      2.489799
  C      -4.527096     -6.213744      1.377650
  C      -5.893749     -5.860556      1.935780
  N      -5.789807     -4.708944      2.842346
  Mo     -4.090052     -4.477805      3.856305
  N      -3.512262     -5.900402      5.105170
  C      -3.179721     -7.259314      4.703223
  C      -3.622952     -7.467783      3.267443
  H      -3.692580     -8.003620      5.335245
  H      -2.095259     -7.440805      4.808029
  H      -4.662718     -7.817421      3.239758
  H      -2.996154     -8.230536      2.777389
  H      -6.577113     -5.637053      1.098614
  H      -6.331236     -6.729487      2.461643
  H      -4.212395     -5.455530      0.647671
  H      -4.539359     -7.191908      0.868874
  H      -0.928101     -4.232776      1.657371
  H      -2.473525     -4.188803      0.784888
  H      -1.478974     -6.225197      2.853664
  H      -1.910349     -6.536389      1.147783
  C      -5.253443      0.229102      1.655021
  C      -3.852436     -0.365874      1.664680
  N      -3.791263     -1.534478      2.558912
  C      -2.470810     -2.192103      2.534997
  C      -1.536123     -1.478134      3.532763
  C      -0.065992     -1.789275      3.368069
  F       0.216621     -3.155032      3.632322
  C      -7.942764     -0.661379      4.350737
  C      -8.232681     -2.090246      3.909408
  N      -6.988608     -2.769232      3.547359
  C      -7.113645     -4.177480      3.208570
  C      -7.780483     -5.074625      4.306536
  C      -7.011340     -4.957861      5.607385
  F      -7.024513     -6.158545      6.346085
  C      -1.228086     -3.009524      7.911863
  C      -1.027718     -3.758400      6.597500
  N      -2.298683     -4.156674      5.988952
  C      -3.075804     -5.370550      6.410463
  C      -2.312614     -6.328790      7.324526
  C      -3.250056     -7.249005      8.090244
  F      -2.488182     -8.095038      8.914782
  H      -5.317881      1.047002      0.923910
  H      -5.532263      0.621626      2.643084
  H      -5.996681     -0.534376      1.378742
  H      -3.125687      0.383932      2.015292
  H      -3.556526     -0.631784      0.627558
  H      -4.476180     -2.214428      2.205111
  H      -2.018618     -2.122003      1.523543
  H      -1.879933     -1.687845      4.555903
  H      -1.644809     -0.392918      3.373487
  H       0.274083     -1.594393      2.338382
  H       0.545904     -1.197237      4.064867
  H      -7.422010     -0.102721      3.560842
  H      -7.306010     -0.652218      5.249535
  H      -8.876431     -0.137734      4.597282
  H      -8.889232     -2.085339      3.022859
  H      -8.796843     -2.608378      4.712275
  H      -6.286330     -2.645508      4.284668
  H      -7.757367     -4.227295      2.311343
  H      -8.833781     -4.782116      4.416858
  H      -7.761542     -6.125654      3.981433
  H      -5.956235     -4.778579      5.329753
  H      -7.369051     -4.162937      6.276363
  H      -1.868293     -2.128165      7.759772
  H      -0.260598     -2.669528      8.307569
  H      -1.701066     -3.638137      8.680333
  H      -0.527865     -3.110616      5.867458
  H      -0.357224     -4.626667      6.743078
  H      -2.316161     -4.230415      4.952734
  H      -3.984333     -5.042660      6.959626
  H      -1.566950     -6.920570      6.776875
  H      -1.764044     -5.730402      8.066655
  H      -3.927827     -6.670924      8.738494
  H      -3.852957     -7.888209      7.429840
  N      -4.040223     -3.232933      5.076536
  H      -3.951141     -2.457827      5.728324
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.172038630811
  N      -2.601811     -3.647897      2.815371
  C      -2.009512     -4.451688      1.732955
  C      -2.155862     -5.926428      2.029793
  N      -3.541482     -6.197168      2.486369
  C      -4.529655     -6.210363      1.377620
  C      -5.896142     -5.863874      1.940814
  N      -5.795623     -4.711939      2.847740
  Mo     -4.092285     -4.465502      3.850731
  N      -3.499940     -5.881864      5.106735
  C      -3.162337     -7.238941      4.702516
  C      -3.615194     -7.460732      3.268732
  H      -3.666643     -7.982867      5.341237
  H      -2.076453     -7.414297      4.801249
  H      -4.654968     -7.811142      3.249185
  H      -2.991533     -8.226708      2.779524
  H      -6.583013     -5.639105      1.106827
  H      -6.328731     -6.735284      2.466618
  H      -4.220735     -5.449140      0.648421
  H      -4.539870     -7.188115      0.868225
  H      -0.935020     -4.221794      1.638915
  H      -2.479893     -4.189321      0.766823
  H      -1.478402     -6.212603      2.846756
  H      -1.910238     -6.534973      1.143699
  C      -5.254860      0.234682      1.644247
  C      -3.855806     -0.363567      1.649132
  N      -3.794410     -1.534862      2.540076
  C      -2.477461     -2.192078      2.514002
  C      -1.533346     -1.480867      3.497577
  C      -0.065236     -1.792509      3.312773
  F       0.219236     -3.158603      3.569930
  C      -7.950962     -0.659054      4.333765
  C      -8.241266     -2.090806      3.904118
  N      -6.997652     -2.772611      3.545764
  C      -7.120327     -4.183966      3.215200
  C      -7.782553     -5.077081      4.316113
  C      -7.018834     -4.954235      5.618328
  F      -7.035812     -6.150057      6.364254
  C      -1.221103     -3.030490      7.992109
  C      -1.000212     -3.765835      6.673156
  N      -2.260223     -4.149283      6.036288
  C      -3.054316     -5.363681      6.421523
  C      -2.308283     -6.345975      7.323619
  C      -3.261122     -7.267701      8.068132
  F      -2.515291     -8.135522      8.883574
  H      -5.318949      1.056406      0.917761
  H      -5.530654      0.622131      2.634941
  H      -6.000165     -0.525615      1.365306
  H      -3.127280      0.383388      2.001714
  H      -3.560738     -0.626909      0.611303
  H      -4.483869     -2.212517      2.191486
  H      -2.030692     -2.125543      1.499308
  H      -1.865175     -1.690060      4.524737
  H      -1.640449     -0.395113      3.341339
  H       0.260973     -1.596137      2.278975
  H       0.556612     -1.202746      4.002353
  H      -7.431573     -0.106798      3.538751
  H      -7.313040     -0.642583      5.231478
  H      -8.883736     -0.132901      4.577373
  H      -8.898736     -2.092937      3.018311
  H      -8.803569     -2.603063      4.711832
  H      -6.295619     -2.643187      4.281492
  H      -7.764411     -4.241754      2.318542
  H      -8.836750     -4.787758      4.424730
  H      -7.761178     -6.128630      3.993702
  H      -5.963217     -4.771152      5.348603
  H      -7.381666     -4.155914      6.280776
  H      -1.853205     -2.143888      7.837436
  H      -0.259913     -2.700068      8.410167
  H      -1.711826     -3.664569      8.744511
  H      -0.484060     -3.112193      5.959904
  H      -0.335714     -4.638090      6.822208
  H      -2.252295     -4.210861      5.004736
  H      -3.960112     -5.033591      6.967012
  H      -1.566125     -6.937765      6.770275
  H      -1.756966     -5.766714      8.077493
  H      -3.936457     -6.692479      8.721337
  H      -3.867743     -7.890421      7.394028
  N      -4.083477     -3.203861      5.056167
  H      -4.004029     -2.438283      5.723691
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.183476753187
  N      -2.613855     -3.643739      2.788812
  C      -2.018295     -4.447613      1.710715
  C      -2.159510     -5.922588      2.014606
  N      -3.542058     -6.196824      2.477888
  C      -4.537495     -6.208557      1.375435
  C      -5.902411     -5.868904      1.947071
  N      -5.802565     -4.717229      2.854820
  Mo     -4.095123     -4.457663      3.842739
  N      -3.483128     -5.862252      5.104377
  C      -3.138327     -7.217324      4.695680
  C      -3.605946     -7.455573      3.266006
  H      -3.630525     -7.961236      5.342883
  H      -2.050737     -7.384876      4.783543
  H      -4.645246     -7.808217      3.259430
  H      -2.986440     -8.224750      2.776743
  H      -6.594412     -5.640845      1.118343
  H      -6.329527     -6.742857      2.472807
  H      -4.236238     -5.443747      0.647065
  H      -4.546750     -7.185317      0.864357
  H      -0.945557     -4.212541      1.615000
  H      -2.490544     -4.192434      0.743689
  H      -1.479741     -6.203091      2.831314
  H      -1.913450     -6.535291      1.131403
  C      -5.249981      0.245674      1.616159
  C      -3.852683     -0.355867      1.629746
  N      -3.802912     -1.536255      2.508322
  C      -2.489768     -2.195773      2.495064
  C      -1.551888     -1.492643      3.487047
  C      -0.082926     -1.807727      3.318623
  F       0.190518     -3.174722      3.580746
  C      -7.959886     -0.657090      4.316740
  C      -8.250419     -2.092242      3.900424
  N      -7.006542     -2.776170      3.546874
  C      -7.126991     -4.190396      3.225990
  C      -7.783539     -5.079361      4.330328
  C      -7.024396     -4.951089      5.633888
  F      -7.047832     -6.141047      6.387748
  C      -1.199529     -3.052948      8.045557
  C      -0.969677     -3.776542      6.721888
  N      -2.223342     -4.140074      6.066784
  C      -3.030149     -5.350867      6.425949
  C      -2.299662     -6.352649      7.320212
  C      -3.264805     -7.271726      8.052565
  F      -2.532853     -8.155222      8.863301
  H      -5.303968      1.077480      0.900614
  H      -5.535013      0.619530      2.609516
  H      -5.994189     -0.508352      1.318222
  H      -3.127469      0.385685      1.999864
  H      -3.544238     -0.608421      0.593133
  H      -4.493846     -2.207681      2.151860
  H      -2.035190     -2.127222      1.482660
  H      -1.892528     -1.703679      4.511518
  H      -1.652685     -0.405388      3.335695
  H       0.256504     -1.611046      2.289033
  H       0.532309     -1.221824      4.017075
  H      -7.441195     -0.111656      3.516443
  H      -7.321194     -0.632271      5.213688
  H      -8.892120     -0.128552      4.556748
  H      -8.908713     -2.103073      3.015336
  H      -8.810572     -2.598345      4.713444
  H      -6.305620     -2.639402      4.281415
  H      -7.772199     -4.255732      2.330751
  H      -8.838622     -4.792407      4.437618
  H      -7.761038     -6.131702      4.010523
  H      -5.967049     -4.765679      5.375462
  H      -7.391633     -4.148526      6.289296
  H      -1.823094     -2.160268      7.892160
  H      -0.241238     -2.734277      8.479311
  H      -1.704064     -3.691747      8.784875
  H      -0.439954     -3.118244      6.020199
  H      -0.310576     -4.653158      6.872413
  H      -2.187164     -4.190605      5.043925
  H      -3.934520     -5.017827      6.968125
  H      -1.560523     -6.946133      6.764574
  H      -1.745519     -5.786941      8.081542
  H      -3.936394     -6.694958      8.708317
  H      -3.876966     -7.882967      7.372388
  N      -4.131491     -3.182591      5.031126
  H      -4.042068     -2.431846      5.716770
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.195412576932
  N      -2.623039     -3.642579      2.758774
  C      -2.025635     -4.448128      1.684780
  C      -2.160894     -5.921757      1.998380
  N      -3.539710     -6.197450      2.470692
  C      -4.542525     -6.209247      1.375305
  C      -5.905088     -5.875546      1.955265
  N      -5.804225     -4.723266      2.862607
  Mo     -4.093150     -4.449858      3.833610
  N      -3.463695     -5.839054      5.101877
  C      -3.112420     -7.193413      4.691240
  C      -3.594870     -7.448625      3.268268
  H      -3.592619     -7.936867      5.347590
  H      -2.023083     -7.353378      4.768287
  H      -4.634145     -7.801718      3.276624
  H      -2.980427     -8.223231      2.781333
  H      -6.601753     -5.645325      1.131160
  H      -6.327408     -6.750754      2.482411
  H      -4.248897     -5.441724      0.646873
  H      -4.551370     -7.185703      0.863597
  H      -0.954265     -4.208613      1.586070
  H      -2.500632     -4.200695      0.716963
  H      -1.477207     -6.194271      2.814388
  H      -1.915732     -6.540686      1.119226
  C      -5.250994      0.258370      1.610469
  C      -3.854240     -0.344229      1.620664
  N      -3.808184     -1.534850      2.484069
  C      -2.497633     -2.196921      2.473407
  C      -1.558625     -1.500997      3.468838
  C      -0.089464     -1.816844      3.302224
  F       0.181080     -3.185531      3.559941
  C      -7.982606     -0.657384      4.289793
  C      -8.264990     -2.098350      3.889331
  N      -7.016281     -2.778399      3.544055
  C      -7.129200     -4.196082      3.236306
  C      -7.779525     -5.079761      4.345756
  C      -7.026883     -4.943956      5.652192
  F      -7.058534     -6.128088      6.414274
  C      -1.176244     -3.084065      8.102968
  C      -0.937993     -3.794637      6.773561
  N      -2.186084     -4.131157      6.095566
  C      -3.007540     -5.334981      6.429056
  C      -2.300313     -6.358020      7.319219
  C      -3.283482     -7.269632      8.036452
  F      -2.571017     -8.170079      8.845993
  H      -5.301950      1.101495      0.908189
  H      -5.538333      0.616018      2.609058
  H      -5.995126     -0.489842      1.297809
  H      -3.130742      0.392307      2.003877
  H      -3.540108     -0.583612      0.582528
  H      -4.502476     -2.200446      2.124058
  H      -2.041227     -2.123749      1.461167
  H      -1.898998     -1.717587      4.492616
  H      -1.656301     -0.412131      3.326247
  H       0.253521     -1.615528      2.274718
  H       0.524054     -1.235446      4.005839
  H      -7.466537     -0.117963      3.483704
  H      -7.344527     -0.618865      5.186716
  H      -8.917549     -0.130845      4.523649
  H      -8.922753     -2.123079      3.004147
  H      -8.821591     -2.599529      4.707867
  H      -6.318415     -2.629464      4.278642
  H      -7.774587     -4.271582      2.342060
  H      -8.836079     -4.796473      4.450143
  H      -7.754225     -6.133512      4.030307
  H      -5.966824     -4.756365      5.408504
  H      -7.400207     -4.136850      6.299185
  H      -1.786323     -2.181836      7.951225
  H      -0.220640     -2.783267      8.555346
  H      -1.699638     -3.725899      8.826666
  H      -0.390573     -3.133774      6.087697
  H      -0.288594     -4.678646      6.925576
  H      -2.116756     -4.170340      5.076117
  H      -3.912882     -4.997366      6.966193
  H      -1.564236     -6.956010      6.764458
  H      -1.744455     -5.807236      8.089992
  H      -3.951925     -6.688278      8.691530
  H      -3.900211     -7.867774      7.348636
  N      -4.172351     -3.163738      5.001706
  H      -4.069875     -2.433338      5.708692
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.202421353841
  N      -2.630774     -3.643781      2.729863
  C      -2.030843     -4.451060      1.662337
  C      -2.160470     -5.922067      1.988462
  N      -3.536251     -6.197701      2.465787
  C      -4.542850     -6.207549      1.375262
  C      -5.903860     -5.880047      1.960427
  N      -5.802844     -4.728148      2.866551
  Mo     -4.090476     -4.443523      3.822510
  N      -3.446710     -5.814884      5.099157
  C      -3.089665     -7.168091      4.688069
  C      -3.586515     -7.440269      3.272513
  H      -3.558758     -7.910100      5.353672
  H      -1.998899     -7.321351      4.754693
  H      -4.626455     -7.791214      3.295199
  H      -2.978501     -8.221905      2.788925
  H      -6.603343     -5.646924      1.139627
  H      -6.322804     -6.756397      2.487961
  H      -4.254572     -5.436801      0.648320
  H      -4.550458     -7.183266      0.862093
  H      -0.960821     -4.207075      1.561501
  H      -2.507747     -4.213065      0.692989
  H      -1.475268     -6.185092      2.806157
  H      -1.913833     -6.548889      1.115283
  C      -5.261217      0.262094      1.617757
  C      -3.864320     -0.339848      1.618527
  N      -3.816172     -1.539816      2.467155
  C      -2.507140     -2.201554      2.453661
  C      -1.564603     -1.511848      3.449463
  C      -0.094983     -1.823568      3.277535
  F       0.178085     -3.193664      3.526580
  C      -7.996777     -0.657081      4.266442
  C      -8.271974     -2.102578      3.878781
  N      -7.019132     -2.778967      3.539500
  C      -7.126846     -4.199215      3.242679
  C      -7.771013     -5.077808      4.356258
  C      -7.022812     -4.936242      5.664264
  F      -7.062563     -6.114878      6.433706
  C      -1.156699     -3.114317      8.156766
  C      -0.909567     -3.812566      6.822288
  N      -2.151143     -4.121497      6.121565
  C      -2.987864     -5.316477      6.430188
  C      -2.305726     -6.360399      7.316963
  C      -3.307855     -7.262837      8.019108
  F      -2.616395     -8.180100      8.828079
  H      -5.313437      1.115565      0.928313
  H      -5.546211      0.604216      2.622344
  H      -6.005978     -0.481226      1.294850
  H      -3.141792      0.392748      2.010996
  H      -3.548814     -0.566263      0.577779
  H      -4.514463     -2.201146      2.107875
  H      -2.052817     -2.122058      1.439898
  H      -1.899443     -1.736579      4.473704
  H      -1.663010     -0.421492      3.317952
  H       0.246432     -1.614247      2.251114
  H       0.518102     -1.246390      3.984896
  H      -7.483593     -0.122209      3.455537
  H      -7.358849     -0.607197      5.162938
  H      -8.934009     -0.132650      4.495913
  H      -8.929722     -2.138912      2.994021
  H      -8.824776     -2.600280      4.702050
  H      -6.323984     -2.620308      4.274162
  H      -7.772712     -4.282813      2.349574
  H      -8.828589     -4.797126      4.459353
  H      -7.744385     -6.132655      4.044023
  H      -5.960281     -4.746523      5.434556
  H      -7.400675     -4.124846      6.303923
  H      -1.752307     -2.202261      8.006284
  H      -0.204378     -2.832264      8.628092
  H      -1.699814     -3.758091      8.864338
  H      -0.344054     -3.150125      6.152511
  H      -0.270288     -4.704025      6.976435
  H      -2.047578     -4.150373      5.106789
  H      -3.893761     -4.972538      6.961674
  H      -1.572878     -6.963880      6.763983
  H      -1.748505     -5.824521      8.097007
  H      -3.972786     -6.675856      8.672912
  H      -3.929253     -7.847624      7.323893
  N      -4.215684     -3.146263      4.967257
  H      -4.097251     -2.435450      5.692748
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.205263453507
  N      -2.652026     -3.641937      2.709215
  C      -2.047813     -4.448489      1.645426
  C      -2.172363     -5.918641      1.978196
  N      -3.546282     -6.195983      2.460199
  C      -4.555332     -6.208145      1.373087
  C      -5.915825     -5.886553      1.961020
  N      -5.814200     -4.739515      2.871672
  Mo     -4.099232     -4.442191      3.815123
  N      -3.439788     -5.802600      5.091384
  C      -3.072848     -7.152000      4.677751
  C      -3.592739     -7.433539      3.273136
  H      -3.520117     -7.898755      5.352780
  H      -1.979166     -7.290292      4.724533
  H      -4.635103     -7.775706      3.314277
  H      -2.996713     -8.223133      2.787443
  H      -6.615070     -5.646947      1.141918
  H      -6.334687     -6.766170      2.483122
  H      -4.273867     -5.433358      0.647799
  H      -4.558881     -7.182385      0.857205
  H      -0.978597     -4.200995      1.545919
  H      -2.526115     -4.217196      0.675241
  H      -1.483904     -6.176147      2.794839
  H      -1.926484     -6.549370      1.107642
  C      -5.219917      0.295025      1.563658
  C      -3.828140     -0.317726      1.599822
  N      -3.813536     -1.524305      2.439337
  C      -2.511544     -2.198274      2.456020
  C      -1.589481     -1.528284      3.483526
  C      -0.120273     -1.861403      3.356903
  F       0.123846     -3.236210      3.611810
  C      -8.029328     -0.677491      4.277874
  C      -8.293697     -2.124724      3.889739
  N      -7.034732     -2.792751      3.552494
  C      -7.136569     -4.213366      3.257844
  C      -7.767102     -5.096648      4.375151
  C      -7.016003     -4.951973      5.680844
  F      -7.049450     -6.133132      6.446666
  C      -1.129082     -3.115738      8.143596
  C      -0.886471     -3.814433      6.808458
  N      -2.130223     -4.114312      6.105838
  C      -2.975067     -5.302022      6.418775
  C      -2.303269     -6.349340      7.309416
  C      -3.314698     -7.239945      8.013124
  F      -2.632735     -8.160023      8.827133
  H      -5.246699      1.152808      0.878194
  H      -5.528920      0.633793      2.562196
  H      -5.961045     -0.440997      1.216912
  H      -3.112797      0.406603      2.020016
  H      -3.482405     -0.536895      0.567099
  H      -4.513519     -2.174964      2.064574
  H      -2.028205     -2.110273      1.456537
  H      -1.958748     -1.752519      4.496051
  H      -1.666784     -0.435587      3.356730
  H       0.256530     -1.655325      2.342342
  H       0.478512     -1.296008      4.085600
  H      -7.514207     -0.140243      3.470038
  H      -7.397322     -0.623590      5.178302
  H      -8.970880     -0.158428      4.501628
  H      -8.950226     -2.167060      3.004429
  H      -8.842194     -2.626864      4.713001
  H      -6.346488     -2.631630      4.293040
  H      -7.788820     -4.301020      2.369861
  H      -8.827587     -4.829755      4.484055
  H      -7.729890     -6.150287      4.060012
  H      -5.954691     -4.751363      5.452691
  H      -7.397791     -4.143536      6.322172
  H      -1.712564     -2.195905      7.993024
  H      -0.175269     -2.846943      8.619314
  H      -1.683202     -3.754008      8.847561
  H      -0.316113     -3.154700      6.139629
  H      -0.252735     -4.709875      6.961557
  H      -2.021203     -4.140664      5.091261
  H      -3.877683     -4.949603      6.950159
  H      -1.572736     -6.959901      6.761206
  H      -1.744190     -5.815734      8.089701
  H      -3.974745     -6.643732      8.663519
  H      -3.941182     -7.822716      7.320747
  N      -4.232127     -3.140397      4.953676
  H      -4.058433     -2.393585      5.630527
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.207991837456
  N      -2.672571     -3.640142      2.681665
  C      -2.065219     -4.446597      1.621490
  C      -2.182877     -5.915342      1.963507
  N      -3.553403     -6.194817      2.452989
  C      -4.566519     -6.210969      1.370716
  C      -5.925882     -5.896527      1.963629
  N      -5.823572     -4.752833      2.876809
  Mo     -4.104895     -4.440026      3.803985
  N      -3.428184     -5.787576      5.081001
  C      -3.049620     -7.133130      4.666069
  C      -3.593989     -7.425729      3.274218
  H      -3.472565     -7.884350      5.351594
  H      -1.953253     -7.255014      4.691590
  H      -4.637902     -7.760225      3.335894
  H      -3.009974     -8.223396      2.786932
  H      -6.627214     -5.654019      1.147136
  H      -6.341852     -6.778866      2.483341
  H      -4.293185     -5.432780      0.646070
  H      -4.566138     -7.184289      0.853037
  H      -0.997124     -4.194814      1.521475
  H      -2.545534     -4.222594      0.650636
  H      -1.489700     -6.164482      2.778704
  H      -1.938054     -6.551358      1.096480
  C      -5.177746      0.333348      1.531938
  C      -3.792207     -0.291681      1.591596
  N      -3.806363     -1.506984      2.417363
  C      -2.512846     -2.195356      2.452767
  C      -1.604772     -1.548447      3.507000
  C      -0.138972     -1.905628      3.414056
  F       0.075150     -3.285806      3.668841
  C      -8.060367     -0.696462      4.277242
  C      -8.313812     -2.147136      3.895105
  N      -7.048992     -2.807537      3.561484
  C      -7.144299     -4.229448      3.272465
  C      -7.761650     -5.115151      4.394791
  C      -7.008638     -4.965391      5.698639
  F      -7.036079     -6.148235      6.462054
  C      -1.105242     -3.114032      8.132407
  C      -0.863632     -3.813565      6.797464
  N      -2.107650     -4.104111      6.089690
  C      -2.961656     -5.283652      6.405036
  C      -2.304395     -6.333857      7.303379
  C      -3.328086     -7.209439      8.007824
  F      -2.659103     -8.131471      8.830529
  H      -5.182656      1.199013      0.856002
  H      -5.505181      0.663471      2.527458
  H      -5.917077     -0.392750      1.161277
  H      -3.080837      0.422002      2.036259
  H      -3.424399     -0.501525      0.564526
  H      -4.509730     -2.145359      2.028642
  H      -2.007382     -2.098608      1.464975
  H      -2.001324     -1.774585      4.508791
  H      -1.660850     -0.453525      3.388704
  H       0.266150     -1.702069      2.410006
  H       0.451057     -1.354366      4.160431
  H      -7.546324     -0.159805      3.468458
  H      -7.431637     -0.634277      5.179394
  H      -9.005928     -0.182467      4.495668
  H      -8.969748     -2.198898      3.009960
  H      -8.857561     -2.650202      4.720800
  H      -6.366187     -2.641373      4.306006
  H      -7.802473     -4.322891      2.389520
  H      -8.824586     -4.860439      4.508471
  H      -7.715199     -6.168315      4.079180
  H      -5.948593     -4.754785      5.472755
  H      -7.395607     -4.159417      6.340207
  H      -1.675764     -2.186417      7.979869
  H      -0.151174     -2.858641      8.614820
  H      -1.672200     -3.746069      8.831721
  H      -0.286934     -3.156486      6.131216
  H      -0.235930     -4.712972      6.951396
  H      -1.989937     -4.128741      5.075013
  H      -3.862806     -4.921849      6.932758
  H      -1.576846     -6.954000      6.762013
  H      -1.743724     -5.802267      8.083906
  H      -3.984343     -6.602024      8.651676
  H      -3.958251     -7.790411      7.317249
  N      -4.246670     -3.132054      4.933250
  H      -4.119750     -2.435008      5.671301
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.211477705662
  N      -2.692758     -3.639322      2.645748
  C      -2.082586     -4.445451      1.589131
  C      -2.187036     -5.911857      1.945597
  N      -3.551686     -6.195552      2.447470
  C      -4.570154     -6.220780      1.371334
  C      -5.928488     -5.915653      1.969809
  N      -5.827167     -4.773549      2.883537
  Mo     -4.104998     -4.437192      3.790160
  N      -3.409780     -5.766873      5.071639
  C      -3.009571     -7.106272      4.656943
  C      -3.582673     -7.416375      3.282181
  H      -3.397782     -7.863622      5.356121
  H      -1.910122     -7.202714      4.656010
  H      -4.627333     -7.742804      3.370343
  H      -3.012702     -8.224558      2.795176
  H      -6.633264     -5.674033      1.155952
  H      -6.339002     -6.800584      2.489407
  H      -4.307566     -5.440019      0.645615
  H      -4.563909     -7.193998      0.853197
  H      -1.016607     -4.186245      1.485620
  H      -2.566920     -4.231997      0.617872
  H      -1.485733     -6.146502      2.758022
  H      -1.943655     -6.555791      1.083941
  C      -5.159905      0.377682      1.601146
  C      -3.779009     -0.259803      1.631763
  N      -3.794627     -1.487999      2.436619
  C      -2.510475     -2.193479      2.446208
  C      -1.582319     -1.580879      3.503052
  C      -0.124305     -1.960566      3.384699
  F       0.068416     -3.349848      3.608047
  C      -8.101846     -0.713993      4.227294
  C      -8.337978     -2.174399      3.872625
  N      -7.064019     -2.826986      3.556156
  C      -7.147592     -4.252519      3.283893
  C      -7.753198     -5.136691      4.413663
  C      -7.004086     -4.977902      5.718825
  F      -7.028897     -6.161569      6.481187
  C      -1.089649     -3.118215      8.140412
  C      -0.841894     -3.819548      6.807382
  N      -2.081753     -4.092895      6.083473
  C      -2.953039     -5.258655      6.394839
  C      -2.326859     -6.313804      7.310012
  C      -3.376529     -7.166548      8.003446
  F      -2.736875     -8.092833      8.844788
  H      -5.166217      1.255752      0.941480
  H      -5.470826      0.692281      2.606927
  H      -5.910323     -0.335454      1.227187
  H      -3.056537      0.440536      2.079900
  H      -3.425055     -0.454760      0.596815
  H      -4.514134     -2.111652      2.054722
  H      -2.011224     -2.084187      1.456294
  H      -1.969944     -1.822245      4.504717
  H      -1.622407     -0.483023      3.408815
  H       0.272616     -1.744139      2.380127
  H       0.483825     -1.435304      4.135268
  H      -7.590307     -0.188087      3.409799
  H      -7.477839     -0.627283      5.130659
  H      -9.053791     -0.205875      4.431373
  H      -8.990062     -2.250743      2.986513
  H      -8.878314     -2.667880      4.706222
  H      -6.390162     -2.646500      4.305633
  H      -7.809085     -4.358935      2.404918
  H      -8.819269     -4.895502      4.527609
  H      -7.695602     -6.190530      4.101765
  H      -5.944425     -4.756651      5.501561
  H      -7.401406     -4.174015      6.356947
  H      -1.640390     -2.179699      7.981756
  H      -0.138152     -2.882176      8.637575
  H      -1.678795     -3.740593      8.830016
  H      -0.249749     -3.167925      6.149715
  H      -0.226382     -4.726267      6.966903
  H      -1.944122     -4.116083      5.069378
  H      -3.856903     -4.882721      6.908625
  H      -1.600295     -6.948636      6.784670
  H      -1.770336     -5.786685      8.096609
  H      -4.033424     -6.542991      8.631071
  H      -4.005006     -7.742836      7.307280
  N      -4.262594     -3.120552      4.904816
  H      -4.116417     -2.413469      5.630298
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.214530614515
  N      -2.714243     -3.634792      2.614154
  C      -2.100940     -4.439081      1.560518
  C      -2.190485     -5.903222      1.929083
  N      -3.548455     -6.192019      2.444069
  C      -4.573776     -6.225995      1.375661
  C      -5.930248     -5.930570      1.981958
  N      -5.829132     -4.790171      2.895753
  Mo     -4.103465     -4.432884      3.780307
  N      -3.392114     -5.747176      5.064412
  C      -2.967185     -7.077695      4.647233
  C      -3.568928     -7.403950      3.290306
  H      -3.316561     -7.841924      5.359235
  H      -1.865587     -7.146141      4.617977
  H      -4.613616     -7.722011      3.405588
  H      -3.014060     -8.222193      2.802100
  H      -6.640449     -5.691208      1.172169
  H      -6.333398     -6.818412      2.502505
  H      -4.322730     -5.443226      0.648128
  H      -4.562694     -7.198979      0.856890
  H      -1.037896     -4.170893      1.452083
  H      -2.590058     -4.235705      0.589473
  H      -1.480096     -6.123296      2.737421
  H      -1.948909     -6.553723      1.071789
  C      -5.147827      0.406879      1.621587
  C      -3.769233     -0.236083      1.644297
  N      -3.791029     -1.473312      2.433644
  C      -2.513561     -2.189816      2.435981
  C      -1.579243     -1.598297      3.499865
  C      -0.127725     -2.003319      3.385001
  F       0.039299     -3.395775      3.612840
  C      -8.127656     -0.726656      4.194075
  C      -8.350521     -2.195011      3.864640
  N      -7.070140     -2.842519      3.562584
  C      -7.147609     -4.269784      3.301303
  C      -7.743489     -5.152917      4.436104
  C      -6.997451     -4.989099      5.742816
  F      -7.021928     -6.174698      6.502481
  C      -1.066732     -3.128523      8.152874
  C      -0.815770     -3.834774      6.822874
  N      -2.051651     -4.086997      6.082995
  C      -2.942433     -5.237182      6.386187
  C      -2.349291     -6.302771      7.311491
  C      -3.427813     -7.137958      7.980802
  F      -2.823089     -8.076005      8.834996
  H      -5.149797      1.295887      0.976744
  H      -5.458149      0.706200      2.632220
  H      -5.900628     -0.296872      1.234627
  H      -3.044898      0.456460      2.101621
  H      -3.414973     -0.419288      0.607242
  H      -4.518124     -2.087684      2.051967
  H      -2.011660     -2.073933      1.447937
  H      -1.973350     -1.839019      4.499099
  H      -1.601230     -0.499447      3.412116
  H       0.275758     -1.796847      2.381007
  H       0.487822     -1.487628      4.136173
  H      -7.619818     -0.210792      3.367908
  H      -7.505768     -0.618618      5.096522
  H      -9.084400     -0.223466      4.387781
  H      -8.999445     -2.292449      2.978344
  H      -8.888550     -2.678953      4.705284
  H      -6.403633     -2.652901      4.316374
  H      -7.813070     -4.384001      2.426252
  H      -8.811780     -4.921612      4.550742
  H      -7.678215     -6.207074      4.126434
  H      -5.937716     -4.759707      5.535263
  H      -7.404161     -4.188255      6.379001
  H      -1.595729     -2.178771      7.987362
  H      -0.117336     -2.912890      8.663220
  H      -1.678180     -3.738369      8.834176
  H      -0.205585     -3.191342      6.173326
  H      -0.215664     -4.750575      6.989004
  H      -1.893795     -4.108547      5.072196
  H      -3.847088     -4.846942      6.888129
  H      -1.623468     -6.948481      6.798487
  H      -1.799069     -5.786855      8.109931
  H      -4.087740     -6.503686      8.594330
  H      -4.051242     -7.702562      7.270108
  N      -4.277490     -3.109625      4.882017
  H      -4.122897     -2.399500      5.603128
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.216387427470
  N      -2.734300     -3.630741      2.582414
  C      -2.118619     -4.433215      1.530995
  C      -2.191526     -5.894925      1.911412
  N      -3.541889     -6.189653      2.440174
  C      -4.574521     -6.235219      1.380248
  C      -5.928709     -5.949359      1.994831
  N      -5.828420     -4.808151      2.905427
  Mo     -4.100313     -4.429979      3.768883
  N      -3.376748     -5.729187      5.057570
  C      -2.923420     -7.048946      4.637282
  C      -3.549690     -7.392578      3.297805
  H      -3.232091     -7.820353      5.359802
  H      -1.820975     -7.086636      4.581214
  H      -4.593255     -7.704275      3.438656
  H      -3.007568     -8.219474      2.809406
  H      -6.645278     -5.715476      1.189048
  H      -6.323025     -6.839212      2.518857
  H      -4.336217     -5.452099      0.648860
  H      -4.558289     -7.209093      0.863063
  H      -1.058888     -4.155377      1.415953
  H      -2.613603     -4.240237      0.560754
  H      -1.471513     -6.099451      2.715071
  H      -1.951576     -6.551767      1.058457
  C      -5.135312      0.442395      1.667478
  C      -3.760770     -0.209643      1.670103
  N      -3.785292     -1.457087      2.441793
  C      -2.516140     -2.186977      2.422988
  C      -1.563274     -1.617820      3.482812
  C      -0.119231     -2.043814      3.350367
  F       0.028956     -3.439633      3.574405
  C      -8.154731     -0.743767      4.161638
  C      -8.362547     -2.219228      3.854474
  N      -7.075164     -2.859945      3.566753
  C      -7.145391     -4.288802      3.315243
  C      -7.732017     -5.170031      4.455036
  C      -6.988567     -5.000250      5.762823
  F      -7.012558     -6.186863      6.521310
  C      -1.052823     -3.138157      8.168081
  C      -0.795704     -3.852158      6.843311
  N      -2.025064     -4.083624      6.084870
  C      -2.937672     -5.215603      6.379050
  C      -2.381551     -6.287818      7.320322
  C      -3.490806     -7.101725      7.964783
  F      -2.925347     -8.047858      8.836906
  H      -5.135051      1.344085      1.040463
  H      -5.437273      0.723889      2.685726
  H      -5.895061     -0.248434      1.270816
  H      -3.028887      0.472072      2.131816
  H      -3.415235     -0.380011      0.627870
  H      -4.524172     -2.059863      2.065131
  H      -2.022145     -2.064346      1.431602
  H      -1.949880     -1.861633      4.484182
  H      -1.570846     -0.518122      3.404372
  H       0.276477     -1.842331      2.342329
  H       0.512534     -1.539251      4.095564
  H      -7.651048     -0.235742      3.328158
  H      -7.535255     -0.615523      5.063030
  H      -9.116819     -0.247262      4.346102
  H      -9.007128     -2.336747      2.967511
  H      -8.898827     -2.695588      4.700569
  H      -6.416692     -2.661906      4.325303
  H      -7.814536     -4.410658      2.443986
  H      -8.802146     -4.947262      4.570491
  H      -7.659923     -6.224766      4.148496
  H      -5.928595     -4.763879      5.564564
  H      -7.404262     -4.201926      6.396523
  H      -1.558261     -2.177446      7.992624
  H      -0.107401     -2.942708      8.693799
  H      -1.688662     -3.733118      8.840213
  H      -0.164869     -3.219549      6.202557
  H      -0.213393     -4.777486      7.019663
  H      -1.845132     -4.106525      5.078190
  H      -3.843420     -4.807894      6.865196
  H      -1.655726     -6.946682      6.824312
  H      -1.840358     -5.780333      8.130365
  H      -4.154733     -6.453759      8.559332
  H      -4.106873     -7.657118      7.240161
  N      -4.291066     -3.100245      4.857734
  H      -4.134884     -2.386144      5.574839
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.219132912277
  N      -2.753016     -3.624502      2.552720
  C      -2.135445     -4.425237      1.503202
  C      -2.192582     -5.884600      1.894000
  N      -3.534995     -6.184369      2.436899
  C      -4.575811     -6.240174      1.386574
  C      -5.926549     -5.963950      2.011760
  N      -5.825808     -4.821989      2.918802
  Mo     -4.094435     -4.425495      3.759038
  N      -3.361707     -5.711929      5.051916
  C      -2.883056     -7.020946      4.627602
  C      -3.531383     -7.379483      3.304582
  H      -3.153556     -7.798344      5.358748
  H      -1.781125     -7.030474      4.546325
  H      -4.573728     -7.683642      3.469585
  H      -3.002779     -8.215087      2.815801
  H      -6.651049     -5.736265      1.211275
  H      -6.310725     -6.855882      2.539958
  H      -4.350781     -5.456869      0.651189
  H      -4.555747     -7.214751      0.870606
  H      -1.079092     -4.138410      1.380781
  H      -2.636124     -4.241736      0.533962
  H      -1.462875     -6.074768      2.692144
  H      -1.955148     -6.547137      1.044717
  C      -5.129631      0.465185      1.682435
  C      -3.756134     -0.188844      1.680347
  N      -3.785239     -1.445483      2.435710
  C      -2.520962     -2.182271      2.408769
  C      -1.562565     -1.627179      3.471670
  C      -0.123971     -2.072228      3.343301
  F       0.005734     -3.468080      3.581983
  C      -8.178024     -0.755928      4.131965
  C      -8.370938     -2.238299      3.849035
  N      -7.077079     -2.872755      3.575924
  C      -7.140547     -4.303184      3.333941
  C      -7.717767     -5.181893      4.479190
  C      -6.974683     -5.008040      5.787161
  F      -6.999358     -6.195920      6.544201
  C      -1.026623     -3.155277      8.182852
  C      -0.767590     -3.880351      6.864349
  N      -1.990966     -4.086894      6.088266
  C      -2.929380     -5.196559      6.372413
  C      -2.413249     -6.277390      7.327260
  C      -3.553885     -7.074272      7.936489
  F      -3.031247     -8.030012      8.824828
  H      -5.124366      1.379222      1.073591
  H      -5.436119      0.727183      2.704470
  H      -5.888419     -0.215927      1.267436
  H      -3.024952      0.486218      2.152816
  H      -3.407798     -0.346175      0.636920
  H      -4.528439     -2.040976      2.056645
  H      -2.027282     -2.054593      1.417683
  H      -1.953378     -1.867071      4.472323
  H      -1.556554     -0.527493      3.394083
  H       0.275284     -1.886315      2.333713
  H       0.514010     -1.569059      4.084051
  H      -7.680008     -0.256509      3.289972
  H      -7.559741     -0.606288      5.030817
  H      -9.145241     -0.266447      4.308317
  H      -9.011018     -2.376642      2.961893
  H      -8.905850     -2.705823      4.700916
  H      -6.425940     -2.666482      4.338383
  H      -7.813898     -4.432130      2.466864
  H      -8.788917     -4.964965      4.597219
  H      -7.641999     -6.237330      4.175696
  H      -5.914200     -4.766995      5.597401
  H      -7.397512     -4.212102      6.419317
  H      -1.505101     -2.182882      7.996667
  H      -0.084643     -2.981999      8.722439
  H      -1.687431     -3.731519      8.847188
  H      -0.113867     -3.262829      6.231498
  H      -0.207602     -4.817176      7.051978
  H      -1.790061     -4.112231      5.086481
  H      -3.833706     -4.768509      6.843611
  H      -1.685234     -6.946460      6.848338
  H      -1.885643     -5.781040      8.153039
  H      -4.225899     -6.416301      8.510519
  H      -4.156313     -7.618837      7.192005
  N      -4.301010     -3.090323      4.836427
  H      -4.150516     -2.379512      5.559323
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.220778044173
  N      -2.773528     -3.620803      2.522508
  C      -2.153644     -4.420975      1.475393
  C      -2.193287     -5.877553      1.878681
  N      -3.527569     -6.182745      2.435588
  C      -4.575546     -6.252017      1.393943
  C      -5.923274     -5.984468      2.028059
  N      -5.823781     -4.839103      2.928412
  Mo     -4.090636     -4.423127      3.747498
  N      -3.350662     -5.694587      5.048357
  C      -2.849064     -6.994776      4.623809
  C      -3.512527     -7.369273      3.314423
  H      -3.088755     -7.775065      5.362310
  H      -1.748389     -6.980498      4.523895
  H      -4.553338     -7.667241      3.499654
  H      -2.994628     -8.212801      2.827608
  H      -6.655641     -5.766082      1.232078
  H      -6.296517     -6.877541      2.562278
  H      -4.363537     -5.470885      0.652376
  H      -4.550784     -7.228648      0.881835
  H      -1.101130     -4.124204      1.344534
  H      -2.660885     -4.249055      0.507352
  H      -1.454310     -6.051739      2.671707
  H      -1.957302     -6.546551      1.034035
  C      -5.120983      0.498106      1.733750
  C      -3.751021     -0.163060      1.712581
  N      -3.783074     -1.432949      2.444211
  C      -2.526159     -2.180453      2.395218
  C      -1.551214     -1.645724      3.454060
  C      -0.120082     -2.110070      3.312536
  F      -0.006936     -3.506913      3.557247
  C      -8.199553     -0.771195      4.094804
  C      -8.379205     -2.259713      3.835942
  N      -7.079376     -2.889284      3.580400
  C      -7.136728     -4.321023      3.347416
  C      -7.705501     -5.196027      4.498612
  C      -6.962943     -5.015377      5.806527
  F      -6.989315     -6.202583      6.565265
  C      -1.009621     -3.159776      8.193819
  C      -0.746025     -3.900244      6.884684
  N      -1.961081     -4.086784      6.090116
  C      -2.924123     -5.173601      6.366539
  C      -2.444787     -6.258478      7.336673
  C      -3.611296     -7.047597      7.904913
  F      -3.127339     -8.009022      8.809030
  H      -5.110596      1.428901      1.150864
  H      -5.424151      0.733677      2.763215
  H      -5.884444     -0.165875      1.300062
  H      -3.014683      0.499974      2.194026
  H      -3.408294     -0.302032      0.664595
  H      -4.535422     -2.016537      2.065302
  H      -2.040893     -2.044980      1.400880
  H      -1.935677     -1.885953      4.456997
  H      -1.531739     -0.545849      3.382120
  H       0.271896     -1.934808      2.298240
  H       0.532274     -1.612540      4.044436
  H      -7.704150     -0.281138      3.245735
  H      -7.584669     -0.601084      4.992321
  H      -9.171592     -0.287667      4.261019
  H      -9.012769     -2.418264      2.947564
  H      -8.915591     -2.717351      4.692289
  H      -6.436948     -2.675696      4.348006
  H      -7.813962     -4.456666      2.484315
  H      -8.777582     -4.984155      4.618287
  H      -7.626170     -6.252773      4.200372
  H      -5.901637     -4.771392      5.624509
  H      -7.392389     -4.220087      6.435137
  H      -1.463136     -2.178330      7.993428
  H      -0.072731     -3.004204      8.747567
  H      -1.693977     -3.716318      8.851129
  H      -0.069490     -3.300203      6.258636
  H      -0.208079     -4.846708      7.087971
  H      -1.738942     -4.119214      5.093484
  H      -3.826408     -4.725312      6.822594
  H      -1.707296     -6.932052      6.878784
  H      -1.939101     -5.768580      8.179867
  H      -4.298131     -6.385514      8.456128
  H      -4.191715     -7.585535      7.138273
  N      -4.314406     -3.080642      4.810926
  H      -4.163282     -2.351611      5.514562
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.222121439816
  N      -2.790602     -3.614652      2.495035
  C      -2.168323     -4.415108      1.450869
  C      -2.192209     -5.868943      1.865407
  N      -3.519141     -6.178622      2.434312
  C      -4.573731     -6.259220      1.400728
  C      -5.918480     -5.999812      2.043469
  N      -5.819729     -4.852014      2.938338
  Mo     -4.084583     -4.419292      3.736776
  N      -3.341356     -5.678300      5.045833
  C      -2.820574     -6.970781      4.620991
  C      -3.494238     -7.357960      3.322110
  H      -3.036358     -7.753447      5.363899
  H      -1.721397     -6.937056      4.508026
  H      -4.533701     -7.650566      3.523284
  H      -2.985060     -8.207937      2.837298
  H      -6.658052     -5.789473      1.251886
  H      -6.281892     -6.894133      2.582527
  H      -4.373691     -5.479650      0.654208
  H      -4.544881     -7.237375      0.891527
  H      -1.119530     -4.109513      1.311706
  H      -2.681237     -4.254187      0.483844
  H      -1.445168     -6.028600      2.653741
  H      -1.957245     -6.543721      1.025050
  C      -5.111967      0.524653      1.753383
  C      -3.744272     -0.140803      1.727802
  N      -3.782385     -1.420885      2.440468
  C      -2.531154     -2.176061      2.378503
  C      -1.545882     -1.653579      3.434482
  C      -0.119957     -2.131839      3.288263
  F      -0.018444     -3.527838      3.546045
  C      -8.223382     -0.789568      4.080218
  C      -8.387722     -2.281840      3.833019
  N      -7.081097     -2.903066      3.591347
  C      -7.131005     -4.335465      3.362739
  C      -7.690151     -5.208126      4.518964
  C      -6.946524     -5.021795      5.826081
  F      -6.974815     -6.208497      6.586307
  C      -0.987727     -3.173404      8.206465
  C      -0.721252     -3.931567      6.908020
  N      -1.926725     -4.094275      6.093584
  C      -2.919149     -5.153076      6.361714
  C      -2.481846     -6.241691      7.348224
  C      -3.674018     -7.022616      7.872436
  F      -3.230736     -7.988203      8.792981
  H      -5.092832      1.469489      1.193752
  H      -5.422251      0.736646      2.785766
  H      -5.874528     -0.124593      1.296458
  H      -3.008145      0.513487      2.221363
  H      -3.398202     -0.265102      0.679000
  H      -4.539928     -1.995426      2.058577
  H      -2.051141     -2.036585      1.382032
  H      -1.927517     -1.891330      4.439100
  H      -1.516361     -0.553934      3.363189
  H       0.268288     -1.970520      2.270255
  H       0.541422     -1.633994      4.011694
  H      -7.729689     -0.301539      3.229157
  H      -7.613760     -0.605677      4.978604
  H      -9.200870     -0.314428      4.238752
  H      -9.013495     -2.454107      2.941751
  H      -8.925913     -2.736935      4.689622
  H      -6.447679     -2.684986      4.364829
  H      -7.812385     -4.476114      2.503651
  H      -8.762810     -5.000678      4.642050
  H      -7.608010     -6.265847      4.224724
  H      -5.884451     -4.776184      5.650556
  H      -7.381029     -4.226953      6.451900
  H      -1.411115     -2.181877      7.990527
  H      -0.056880     -3.038735      8.775760
  H      -1.698354     -3.706150      8.855582
  H      -0.018994     -3.353406      6.289636
  H      -0.210949     -4.889388      7.128611
  H      -1.683611     -4.135819      5.102993
  H      -3.816896     -4.680312      6.801480
  H      -1.734075     -6.920454      6.914711
  H      -2.001329     -5.757115      8.209037
  H      -4.376831     -6.356372      8.397826
  H      -4.228904     -7.555329      7.083743
  N      -4.325254     -3.070229      4.787211
  H      -4.185115     -2.327629      5.478509
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.223195057304
  N      -2.808578     -3.609335      2.467693
  C      -2.185947     -4.409572      1.424359
  C      -2.192123     -5.860598      1.850577
  N      -3.510903     -6.176532      2.432935
  C      -4.572024     -6.271700      1.407528
  C      -5.913734     -6.019199      2.058196
  N      -5.816535     -4.866463      2.944688
  Mo     -4.080108     -4.416422      3.724959
  N      -3.333502     -5.662232      5.043473
  C      -2.792213     -6.946827      4.619770
  C      -3.472387     -7.348645      3.329649
  H      -2.986417     -7.730932      5.366752
  H      -1.694703     -6.893977      4.497223
  H      -4.509281     -7.640962      3.544540
  H      -2.967144     -8.202161      2.847075
  H      -6.660662     -5.819231      1.270701
  H      -6.266757     -6.913675      2.604043
  H      -4.384152     -5.495648      0.654243
  H      -4.538483     -7.252574      0.903722
  H      -1.141583     -4.094524      1.274397
  H      -2.707376     -4.260354      0.459964
  H      -1.436455     -6.005250      2.633501
  H      -1.958075     -6.540748      1.014271
  C      -5.105327      0.554074      1.805313
  C      -3.739977     -0.115615      1.764663
  N      -3.780953     -1.409158      2.451487
  C      -2.536746     -2.173111      2.366031
  C      -1.535482     -1.672147      3.417671
  C      -0.117431     -2.168523      3.257570
  F      -0.031734     -3.565858      3.517323
  C      -8.244403     -0.807369      4.049559
  C      -8.397553     -2.303310      3.817658
  N      -7.085128     -2.919461      3.594799
  C      -7.126995     -4.353140      3.373819
  C      -7.675348     -5.221813      4.537276
  C      -6.929198     -5.025397      5.841934
  F      -6.959335     -6.208169      6.608697
  C      -0.967072     -3.176955      8.209858
  C      -0.697649     -3.957499      6.925326
  N      -1.892406     -4.100841      6.091671
  C      -2.913958     -5.129991      6.355461
  C      -2.518340     -6.218724      7.360025
  C      -3.733102     -6.991202      7.843212
  F      -3.328401     -7.958160      8.780104
  H      -5.079792      1.515318      1.274593
  H      -5.417775      0.736863      2.842686
  H      -5.869344     -0.076876      1.325831
  H      -3.001497      0.527058      2.269835
  H      -3.395887     -0.219581      0.712901
  H      -4.546347     -1.971637      2.067712
  H      -2.066335     -2.024830      1.366122
  H      -1.910741     -1.912517      4.424193
  H      -1.492709     -0.572537      3.353384
  H       0.263315     -2.014811      2.235568
  H       0.557687     -1.678479      3.973483
  H      -7.746974     -0.325214      3.197164
  H      -7.643341     -0.609356      4.950734
  H      -9.226260     -0.337103      4.195312
  H      -9.013546     -2.489865      2.922526
  H      -8.941139     -2.752099      4.674183
  H      -6.462202     -2.695372      4.374709
  H      -7.812453     -4.501108      2.519198
  H      -8.748530     -5.019165      4.664278
  H      -7.589764     -6.281192      4.249935
  H      -5.866391     -4.780055      5.669835
  H      -7.366971     -4.228039      6.462364
  H      -1.360762     -2.177504      7.975220
  H      -0.043290     -3.059904      8.794404
  H      -1.702759     -3.683860      8.851693
  H       0.029524     -3.404221      6.312846
  H      -0.215447     -4.924770      7.166847
  H      -1.630231     -4.155469      5.107153
  H      -3.805570     -4.631690      6.778714
  H      -1.760062     -6.903501      6.954342
  H      -2.064487     -5.735013      8.235714
  H      -4.450585     -6.320336      8.342056
  H      -4.262725     -7.521219      7.035825
  N      -4.337791     -3.059798      4.761672
  H      -4.214122     -2.300210      5.437573
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.224110179710
  N      -2.822199     -3.601655      2.446427
  C      -2.199850     -4.402463      1.403935
  C      -2.190129     -5.850661      1.840377
  N      -3.502191     -6.172308      2.433295
  C      -4.568622     -6.279357      1.414700
  C      -5.907741     -6.032746      2.072096
  N      -5.811882     -4.875901      2.951612
  Mo     -4.074061     -4.412235      3.716650
  N      -3.326949     -5.648506      5.043268
  C      -2.768146     -6.925856      4.620118
  C      -3.451600     -7.339090      3.336158
  H      -2.945579     -7.711609      5.369402
  H      -1.672111     -6.856932      4.491866
  H      -4.486066     -7.632995      3.560801
  H      -2.947692     -8.194089      2.855008
  H      -6.660708     -5.841434      1.288066
  H      -6.252109     -6.927383      2.623428
  H      -4.390765     -5.505850      0.656432
  H      -4.530996     -7.262278      0.915106
  H      -1.159799     -4.079182      1.243093
  H      -2.729542     -4.264365      0.442353
  H      -1.427513     -5.981772      2.618922
  H      -1.956042     -6.535303      1.007710
  C      -5.100423      0.576332      1.824036
  C      -3.735787     -0.094634      1.782458
  N      -3.781290     -1.396922      2.451913
  C      -2.542344     -2.166998      2.352299
  C      -1.530494     -1.678783      3.399964
  C      -0.118427     -2.189518      3.233274
  F      -0.045190     -3.587036      3.499523
  C      -8.267561     -0.826293      4.041259
  C      -8.407755     -2.323605      3.810502
  N      -7.088812     -2.931811      3.603583
  C      -7.122027     -4.366019      3.385518
  C      -7.660039     -5.231954      4.554529
  C      -6.911049     -5.026741      5.856633
  F      -6.945211     -6.205231      6.630130
  C      -0.942926     -3.190133      8.215404
  C      -0.672151     -3.994281      6.945863
  N      -1.854985     -4.115905      6.092088
  C      -2.907898     -5.111453      6.351287
  C      -2.556107     -6.200117      7.372670
  C      -3.791906     -6.964627      7.812663
  F      -3.426831     -7.932922      8.764572
  H      -5.067408      1.549267      1.315493
  H      -5.422797      0.736754      2.862015
  H      -5.860818     -0.041452      1.322213
  H      -2.999686      0.541305      2.299515
  H      -3.386534     -0.185093      0.731107
  H      -4.551363     -1.951069      2.065627
  H      -2.079050     -2.014505      1.349635
  H      -1.902631     -1.918577      4.407897
  H      -1.477216     -0.579526      3.337537
  H       0.258275     -2.045433      2.208394
  H       0.565969     -1.703205      3.942780
  H      -7.763821     -0.342062      3.193892
  H      -7.678455     -0.622097      4.948972
  H      -9.254337     -0.362767      4.175128
  H      -9.011980     -2.516534      2.908782
  H      -8.957947     -2.774293      4.661803
  H      -6.477250     -2.704742      4.391240
  H      -7.810938     -4.519386      2.534661
  H      -8.733551     -5.033424      4.685846
  H      -7.571350     -6.292592      4.272706
  H      -5.847150     -4.783686      5.686832
  H      -7.350059     -4.225808      6.471683
  H      -1.302489     -2.182567      7.961524
  H      -0.027590     -3.093163      8.816733
  H      -1.705490     -3.667996      8.848050
  H       0.081591     -3.469449      6.340499
  H      -0.222600     -4.971539      7.209146
  H      -1.575467     -4.185109      5.113859
  H      -3.790969     -4.585588      6.758192
  H      -1.787939     -6.891073      6.996297
  H      -2.130424     -5.716416      8.262584
  H      -4.524039     -6.289954      8.284089
  H      -4.294300     -7.492196      6.986696
  N      -4.347421     -3.049085      4.741385
  H      -4.242244     -2.272340      5.400513
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.224902114304
  N      -2.835180     -3.595158      2.427601
  C      -2.215111     -4.396293      1.384118
  C      -2.189293     -5.841771      1.830223
  N      -3.494536     -6.170025      2.434077
  C      -4.565962     -6.290161      1.422037
  C      -5.902463     -6.048356      2.085656
  N      -5.808441     -4.885613      2.956271
  Mo     -4.069572     -4.409139      3.708924
  N      -3.321446     -5.636485      5.043448
  C      -2.745786     -6.907028      4.621506
  C      -3.430309     -7.331965      3.342300
  H      -2.908729     -7.693720      5.373055
  H      -1.651176     -6.823387      4.489632
  H      -4.461691     -7.631018      3.574540
  H      -2.924333     -8.186203      2.862188
  H      -6.661519     -5.867300      1.304929
  H      -6.237775     -6.942206      2.644032
  H      -4.397554     -5.520179      0.658142
  H      -4.524236     -7.275695      0.927929
  H      -1.179648     -4.065226      1.211030
  H      -2.754676     -4.268885      0.426544
  H      -1.419904     -5.959875      2.604183
  H      -1.955081     -6.530279      1.000744
  C      -5.099619      0.595773      1.861865
  C      -3.734877     -0.074629      1.813129
  N      -3.781716     -1.387025      2.462023
  C      -2.547909     -2.162139      2.343083
  C      -1.523896     -1.690365      3.386648
  C      -0.117608     -2.212890      3.208133
  F      -0.053959     -3.611826      3.472535
  C      -8.285642     -0.841891      4.021595
  C      -8.417578     -2.340356      3.793677
  N      -7.093676     -2.944437      3.606495
  C      -7.118941     -4.379641      3.393596
  C      -7.647638     -5.241607      4.568981
  C      -6.895919     -5.025478      5.868103
  F      -6.936347     -6.197034      6.651980
  C      -0.918930     -3.198217      8.213716
  C      -0.647093     -4.028664      6.961545
  N      -1.817188     -4.132340      6.088337
  C      -2.900111     -5.093124      6.346316
  C      -2.589325     -6.178574      7.384712
  C      -3.842953     -6.934583      7.785933
  F      -3.515462     -7.902011      8.752592
  H      -5.062386      1.580826      1.377524
  H      -5.428514      0.731423      2.901414
  H      -5.857228     -0.008536      1.339883
  H      -3.000164      0.553864      2.341158
  H      -3.383781     -0.148743      0.761067
  H      -4.556949     -1.932230      2.073478
  H      -2.093863     -2.002364      1.337296
  H      -1.890872     -1.934953      4.395450
  H      -1.461371     -0.591244      3.331080
  H       0.253030     -2.071628      2.180665
  H       0.576491     -1.733613      3.912884
  H      -7.771236     -0.358373      3.180114
  H      -7.710716     -0.632513      4.937248
  H      -9.275855     -0.381446      4.139949
  H      -9.008490     -2.538573      2.884357
  H      -8.977846     -2.790160      4.638830
  H      -6.494396     -2.713600      4.402140
  H      -7.810437     -4.539562      2.546116
  H      -8.721398     -5.046595      4.703940
  H      -7.555963     -6.303887      4.294384
  H      -5.830628     -4.787328      5.698705
  H      -7.334215     -4.218147      6.475364
  H      -1.245080     -2.184827      7.938822
  H      -0.012993     -3.118313      8.831587
  H      -1.706719     -3.646072      8.837316
  H       0.131871     -3.534105      6.362520
  H      -0.230225     -5.013697      7.248573
  H      -1.523342     -4.219163      5.116238
  H      -3.772948     -4.539524      6.737643
  H      -1.812919     -6.876093      7.037784
  H      -2.190266     -5.691582      8.285337
  H      -4.588019     -6.255743      8.230028
  H      -4.319316     -7.461672      6.944583
  N      -4.358287     -3.039226      4.721677
  H      -4.275147     -2.243594      5.361057
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.225617405732
  N      -2.845374     -3.587558      2.416366
  C      -2.227393     -4.389276      1.371917
  C      -2.188028     -5.832433      1.825394
  N      -3.488221     -6.166805      2.436854
  C      -4.563263     -6.297048      1.429594
  C      -5.897678     -6.059367      2.098316
  N      -5.805483     -4.891553      2.961524
  Mo     -4.065639     -4.406131      3.705913
  N      -3.317218     -5.628049      5.045939
  C      -2.728709     -6.893143      4.624083
  C      -3.412788     -7.326053      3.347577
  H      -2.881445     -7.680889      5.376826
  H      -1.635181     -6.798680      4.490613
  H      -4.441473     -7.631087      3.584178
  H      -2.903471     -8.178001      2.867149
  H      -6.661759     -5.886987      1.320408
  H      -6.225266     -6.952597      2.662462
  H      -4.402003     -5.529476      0.661864
  H      -4.518078     -7.284445      0.939571
  H      -1.196088     -4.051610      1.187942
  H      -2.775707     -4.271213      0.418139
  H      -1.413936     -5.939881      2.596218
  H      -1.952701     -6.523575      0.998386
  C      -5.099850      0.610509      1.874184
  C      -3.734245     -0.058351      1.829550
  N      -3.784265     -1.376719      2.466010
  C      -2.554145     -2.155468      2.336072
  C      -1.522862     -1.693590      3.377003
  C      -0.120021     -2.223129      3.191992
  F      -0.061615     -3.623047      3.455056
  C      -8.303616     -0.855395      4.014497
  C      -8.427387     -2.353217      3.778542
  N      -7.098579     -2.953214      3.612767
  C      -7.116836     -4.388724      3.400892
  C      -7.639008     -5.248246      4.580069
  C      -6.885837     -5.023907      5.877368
  F      -6.936947     -6.188396      6.671214
  C      -0.893191     -3.211310      8.211195
  C      -0.620420     -4.068549      6.977483
  N      -1.776559     -4.155486      6.084514
  C      -2.888494     -5.080264      6.342981
  C      -2.614637     -6.163541      7.394480
  C      -3.883218     -6.909870      7.763409
  F      -3.589404     -7.876909      8.741596
  H      -5.057482      1.603616      1.407059
  H      -5.440102      0.728716      2.912216
  H      -5.851450      0.015146      1.333613
  H      -3.004057      0.566603      2.367953
  H      -3.376161     -0.122974      0.779219
  H      -4.562350     -1.915885      2.074795
  H      -2.106474     -1.992075      1.328059
  H      -1.887341     -1.942137      4.385832
  H      -1.454493     -0.594596      3.325890
  H       0.247602     -2.083563      2.163219
  H       0.579447     -1.748105      3.894235
  H      -7.773747     -0.367443      3.185318
  H      -7.747818     -0.647770      4.942349
  H      -9.297114     -0.397784      4.115077
  H      -9.001154     -2.549687      2.857963
  H      -9.001591     -2.807428      4.611892
  H      -6.513967     -2.721523      4.418692
  H      -7.809427     -4.552533      2.555151
  H      -8.712944     -5.055503      4.717442
  H      -7.545020     -6.311715      4.310959
  H      -5.818326     -4.793658      5.708565
  H      -7.321254     -4.208934      6.476537
  H      -1.185611     -2.193647      7.915023
  H       0.002204     -3.147153      8.846044
  H      -1.705291     -3.628556      8.824748
  H       0.182943     -3.605271      6.385726
  H      -0.236922     -5.059829      7.288496
  H      -1.471456     -4.260877      5.118384
  H      -3.748232     -4.498818      6.722258
  H      -1.834053     -6.867920      7.071139
  H      -2.236045     -5.674205      8.302863
  H      -4.637403     -6.226623      8.184296
  H      -4.338157     -7.436022      6.909888
  N      -4.369024     -3.030878      4.708812
  H      -4.310674     -2.216312      5.326497
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.226295690011
  N      -2.855872     -3.581696      2.410146
  C      -2.240436     -4.383692      1.363809
  C      -2.188793     -5.824946      1.823273
  N      -3.484780     -6.165731      2.440885
  C      -4.562148     -6.305996      1.436910
  C      -5.894927     -6.071617      2.109428
  N      -5.805375     -4.897759      2.964440
  Mo     -4.065348     -4.404956      3.705355
  N      -3.314953     -5.622346      5.049855
  C      -2.717437     -6.884203      4.628606
  C      -3.399286     -7.323318      3.352974
  H      -2.864608     -7.671998      5.382630
  H      -1.624509     -6.783379      4.495522
  H      -4.425361     -7.635880      3.591204
  H      -2.884823     -8.171584      2.871730
  H      -6.663541     -5.908719      1.333837
  H      -6.214948     -6.963644      2.679945
  H      -4.406548     -5.541278      0.665318
  H      -4.513475     -7.295470      0.951520
  H      -1.213048     -4.040155      1.169831
  H      -2.797205     -4.273700      0.414012
  H      -1.411235     -5.923321      2.591806
  H      -1.951728     -6.517794      0.998164
  C      -5.100623      0.624623      1.905115
  C      -3.734456     -0.043124      1.859139
  N      -3.786248     -1.368205      2.481409
  C      -2.560396     -2.150685      2.335690
  C      -1.519168     -1.702270      3.372830
  C      -0.119487     -2.235299      3.173609
  F      -0.062640     -3.637838      3.424533
  C      -8.318224     -0.864570      3.994824
  C      -8.437862     -2.361173      3.749387
  N      -7.105781     -2.961338      3.612474
  C      -7.118516     -4.397266      3.402331
  C      -7.638408     -5.253609      4.584191
  C      -6.886024     -5.021120      5.880861
  F      -6.953011     -6.176441      6.686678
  C      -0.870274     -3.215079      8.200048
  C      -0.595038     -4.101280      6.987511
  N      -1.736430     -4.177966      6.075443
  C      -2.873072     -5.069184      6.339469
  C      -2.625212     -6.149550      7.401472
  C      -3.903052     -6.887062      7.753299
  F      -3.630655     -7.852108      8.740033
  H      -5.054652      1.625761      1.455853
  H      -5.448446      0.724944      2.942638
  H      -5.848237      0.039047      1.348632
  H      -3.006746      0.577049      2.406343
  H      -3.372859     -0.096998      0.809402
  H      -4.568181     -1.900279      2.088092
  H      -2.121360     -1.981594      1.324907
  H      -1.877627     -1.960569      4.381452
  H      -1.446788     -0.603116      3.331570
  H       0.241856     -2.088816      2.143564
  H       0.586421     -1.768327      3.874752
  H      -7.765992     -0.373728      3.181962
  H      -7.787016     -0.661460      4.938028
  H      -9.313407     -0.405995      4.071514
  H      -8.989582     -2.553072      2.814492
  H      -9.032356     -2.818213      4.566793
  H      -6.539361     -2.729167      4.430834
  H      -7.809934     -4.564553      2.556438
  H      -8.712537     -5.061413      4.721344
  H      -7.542889     -6.318462      4.321315
  H      -5.815432     -4.802614      5.713100
  H      -7.316587     -4.195900      6.469476
  H      -1.132827     -2.196358      7.880570
  H       0.014159     -3.160708      8.850950
  H      -1.703540     -3.602809      8.804552
  H       0.230217     -3.668726      6.402603
  H      -0.241946     -5.095289      7.324470
  H      -1.423910     -4.303766      5.114959
  H      -3.718136     -4.462347      6.711485
  H      -1.843951     -6.860023      7.093339
  H      -2.257399     -5.656914      8.312636
  H      -4.661657     -6.199925      8.159088
  H      -4.345750     -7.414119      6.894062
  N      -4.384174     -3.024888      4.699084
  H      -4.355390     -2.190949      5.292475
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.226951021574
  N      -2.862316     -3.575366      2.411248
  C      -2.249178     -4.377648      1.362985
  C      -2.189562     -5.818136      1.824937
  N      -3.483288     -6.164389      2.445217
  C      -4.561808     -6.311248      1.442810
  C      -5.893363     -6.079943      2.118443
  N      -5.806031     -4.901484      2.967792
  Mo     -4.065729     -4.404260      3.708669
  N      -3.312813     -5.620397      5.054595
  C      -2.712888     -6.881939      4.633335
  C      -3.391176     -7.322563      3.356239
  H      -2.860707     -7.669656      5.387563
  H      -1.619784     -6.780539      4.502916
  H      -4.415418     -7.642591      3.592429
  H      -2.870840     -8.166209      2.873352
  H      -6.665581     -5.924353      1.344869
  H      -6.207273     -6.971134      2.693726
  H      -4.409978     -5.547685      0.669470
  H      -4.510411     -7.301903      0.960241
  H      -1.224476     -4.030512      1.161959
  H      -2.811851     -4.272341      0.416190
  H      -1.410553     -5.911171      2.592637
  H      -1.950386     -6.511024      1.000455
  C      -5.101544      0.634389      1.917534
  C      -3.734127     -0.031107      1.878486
  N      -3.788811     -1.360166      2.492634
  C      -2.565278     -2.144542      2.338845
  C      -1.519411     -1.703425      3.374632
  C      -0.119654     -2.232977      3.166119
  F      -0.058368     -3.638011      3.402617
  C      -8.334544     -0.873081      3.984757
  C      -8.449229     -2.366755      3.720314
  N      -7.114292     -2.967024      3.613697
  C      -7.121673     -4.403037      3.402881
  C      -7.641495     -5.257268      4.585561
  C      -6.890647     -5.019175      5.882458
  F      -6.975770     -6.165023      6.699616
  C      -0.842821     -3.220110      8.183098
  C      -0.567394     -4.137330      6.993829
  N      -1.694225     -4.205334      6.063924
  C      -2.854337     -5.063345      6.336436
  C      -2.629547     -6.141656      7.407122
  C      -3.916201     -6.866031      7.751564
  F      -3.660846     -7.827558      8.746688
  H      -5.052365      1.640206      1.479283
  H      -5.460264      0.723603      2.952409
  H      -5.842570      0.053612      1.347381
  H      -3.011210      0.587056      2.434218
  H      -3.365262     -0.079244      0.831066
  H      -4.571678     -1.887862      2.095134
  H      -2.131616     -1.973024      1.326274
  H      -1.874450     -1.972168      4.381817
  H      -1.447440     -0.603938      3.342382
  H       0.238762     -2.075952      2.136585
  H       0.587429     -1.771615      3.869760
  H      -7.757127     -0.375034      3.194056
  H      -7.832019     -0.680618      4.945797
  H      -9.330712     -0.413141      4.036150
  H      -8.975111     -2.547749      2.768513
  H      -9.066716     -2.831270      4.516163
  H      -6.568273     -2.735994      4.445858
  H      -7.810387     -4.572463      2.555363
  H      -8.715679     -5.064377      4.721902
  H      -7.545324     -6.323075      4.326983
  H      -5.817102     -4.815102      5.715229
  H      -7.313868     -4.182779      6.460591
  H      -1.074299     -2.201960      7.838846
  H       0.030692     -3.174150      8.849205
  H      -1.696183     -3.575675      8.779409
  H       0.278608     -3.737179      6.415636
  H      -0.245392     -5.132216      7.357531
  H      -1.378088     -4.352677      5.108380
  H      -3.683206     -4.431815      6.703175
  H      -1.852707     -6.860760      7.107970
  H      -2.264175     -5.647377      8.318395
  H      -4.674281     -6.172090      8.146319
  H      -4.353890     -7.395148      6.891067
  N      -4.399242     -3.021095      4.695861
  H      -4.400211     -2.169899      5.264723
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.227573169344
  N      -2.867421     -3.570612      2.415345
  C      -2.256755     -4.372772      1.364620
  C      -2.191308     -5.813280      1.827263
  N      -3.483365     -6.165138      2.449088
  C      -4.562169     -6.318914      1.447314
  C      -5.893014     -6.090464      2.125047
  N      -5.808663     -4.907206      2.969107
  Mo     -4.068799     -4.404769      3.712262
  N      -3.311104     -5.619390      5.058715
  C      -2.712030     -6.882580      4.638934
  C      -3.385203     -7.324123      3.359137
  H      -2.864286     -7.669137      5.393727
  H      -1.618269     -6.783575      4.512858
  H      -4.407583     -7.652989      3.591027
  H      -2.857133     -8.162328      2.875274
  H      -6.668331     -5.942375      1.353088
  H      -6.201100     -6.980507      2.705223
  H      -4.413502     -5.556545      0.672276
  H      -4.507745     -7.310868      0.967899
  H      -1.233837     -4.023433      1.158664
  H      -2.823831     -4.269695      0.420248
  H      -1.411657     -5.902957      2.594750
  H      -1.949860     -6.505235      1.002666
  C      -5.100931      0.644251      1.949372
  C      -3.732504     -0.019149      1.910557
  N      -3.788897     -1.354021      2.512702
  C      -2.567815     -2.140022      2.347419
  C      -1.516218     -1.709467      3.382018
  C      -0.115766     -2.231421      3.158729
  F      -0.046811     -3.640142      3.369790
  C      -8.350981     -0.882597      3.967624
  C      -8.461941     -2.372955      3.683726
  N      -7.125567     -2.974906      3.609194
  C      -7.127718     -4.411293      3.399587
  C      -7.649316     -5.262726      4.583092
  C      -6.901215     -5.018340      5.880649
  F      -7.005293     -6.152880      6.710682
  C      -0.810028     -3.216045      8.153822
  C      -0.539523     -4.168176      6.991103
  N      -1.654040     -4.230645      6.046998
  C      -2.835154     -5.056680      6.331944
  C      -2.630945     -6.130416      7.412727
  C      -3.926489     -6.837809      7.756765
  F      -3.686177     -7.791980      8.763063
  H      -5.050680      1.655065      1.522982
  H      -5.466510      0.721308      2.982947
  H      -5.837579      0.068821      1.368203
  H      -3.012148      0.594564      2.474412
  H      -3.359873     -0.058472      0.864182
  H      -4.572755     -1.876030      2.109428
  H      -2.140230     -1.964379      1.333097
  H      -1.865680     -1.994180      4.386828
  H      -1.446387     -0.609514      3.364154
  H       0.237989     -2.055096      2.130674
  H       0.592349     -1.779501      3.867448
  H      -7.747748     -0.378162      3.200371
  H      -7.878118     -0.701993      4.945897
  H      -9.346686     -0.419554      3.992945
  H      -8.960470     -2.541773      2.715112
  H      -9.103453     -2.844281      4.456199
  H      -6.600869     -2.743904      4.454764
  H      -7.812444     -4.583947      2.549677
  H      -8.723619     -5.068611      4.717360
  H      -7.552592     -6.329557      4.329163
  H      -5.825034     -4.830361      5.713316
  H      -7.315865     -4.169478      6.446743
  H      -1.010340     -2.200992      7.782080
  H       0.054289     -3.175841      8.832189
  H      -1.680926     -3.535890      8.745197
  H       0.324995     -3.803110      6.417056
  H      -0.248268     -5.161312      7.383454
  H      -1.337844     -4.402407      5.096102
  H      -3.647822     -4.401692      6.692850
  H      -1.861620     -6.860450      7.120767
  H      -2.263368     -5.633519      8.321683
  H      -4.680883     -6.133825      8.140565
  H      -4.363390     -7.371893      6.898920
  N      -4.417625     -3.018976      4.693363
  H      -4.449483     -2.152771      5.238090
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661770-DWpt/orca E -5653.228146458957
  N      -2.870014     -3.565426      2.424583
  C      -2.260949     -4.367185      1.371748
  C      -2.192569     -5.808450      1.832864
  N      -3.484391     -6.165342      2.453439
  C      -4.562389     -6.323665      1.450915
  C      -5.893182     -6.098056      2.129665
  N      -5.811878     -4.911719      2.971190
  Mo     -4.072733     -4.405001      3.718371
  N      -3.309097     -5.619670      5.063110
  C      -2.714546     -6.885898      4.644784
  C      -3.382367     -7.326150      3.361432
  H      -2.874332     -7.671046      5.399753
  H      -1.619777     -6.792037      4.523964
  H      -4.403323     -7.663314      3.587247
  H      -2.846549     -8.158828      2.876581
  H      -6.670588     -5.955190      1.358866
  H      -6.196863     -6.987631      2.712829
  H      -4.415434     -5.561257      0.675620
  H      -4.505248     -7.316188      0.973155
  H      -1.238794     -4.016999      1.163583
  H      -2.830289     -4.264072      0.428774
  H      -1.413787     -5.897113      2.601459
  H      -1.948267     -6.498395      1.007436
  C      -5.099907      0.651912      1.966233
  C      -3.730162     -0.008956      1.934062
  N      -3.789872     -1.348103      2.527559
  C      -2.569397     -2.134533      2.359130
  C      -1.518080     -1.709946      3.396596
  C      -0.114782     -2.221217      3.166450
  F      -0.036335     -3.632655      3.353692
  C      -8.371657     -0.893550      3.956256
  C      -8.475975     -2.379815      3.649647
  N      -7.138227     -2.981892      3.605854
  C      -7.134810     -4.418347      3.396171
  C      -7.659591     -5.268230      4.579007
  C      -6.915275     -5.019531      5.878074
  F      -7.039346     -6.142710      6.719979
  C      -0.763713     -3.215678      8.117621
  C      -0.507118     -4.203332      6.981674
  N      -1.613497     -4.258640      6.028449
  C      -2.814496     -5.052222      6.327586
  C      -2.631243     -6.120709      7.418320
  C      -3.937355     -6.806631      7.763869
  F      -3.714075     -7.751642      8.783008
  H      -5.048324      1.665616      1.547018
  H      -5.474918      0.721501      2.997014
  H      -5.830343      0.078658      1.375086
  H      -3.014495      0.601806      2.506912
  H      -3.350171     -0.042225      0.890241
  H      -4.571852     -1.866228      2.115453
  H      -2.143035     -1.957355      1.344708
  H      -1.866148     -2.009063      4.397733
  H      -1.452514     -0.609579      3.391140
  H       0.239123     -2.025590      2.141902
  H       0.589555     -1.776603      3.883553
  H      -7.744864     -0.380347      3.213982
  H      -7.928478     -0.726562      4.950730
  H      -9.366806     -0.428704      3.957272
  H      -8.946552     -2.534712      2.664854
  H      -9.139928     -2.860462      4.396992
  H      -6.635234     -2.751181      4.464410
  H      -7.814665     -4.593554      2.543065
  H      -8.734097     -5.072731      4.710312
  H      -7.562359     -6.335679      4.328060
  H      -5.836560     -4.848670      5.710996
  H      -7.320318     -4.158338      6.432402
  H      -0.932135     -2.205144      7.718803
  H       0.094635     -3.181985      8.803898
  H      -1.648879     -3.496584      8.707880
  H       0.373214     -3.876155      6.408821
  H      -0.247183     -5.193612      7.401404
  H      -1.300473     -4.456555      5.081857
  H      -3.609989     -4.374042      6.682627
  H      -1.872499     -6.864126      7.132533
  H      -2.258625     -5.622196      8.324347
  H      -4.685266     -6.089344      8.135595
  H      -4.375775     -7.346283      6.910253
  N      -4.436057     -3.017859      4.695201
  H      -4.496688     -2.139077      5.216657
