76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6610.927656129232
  N      -2.789988     -3.610643      2.413129
  C      -2.186444     -4.538684      1.463843
  C      -2.099678     -5.895717      2.134562
  N      -3.376484     -6.101931      2.830207
  C      -4.420342     -6.465454      1.853493
  C      -5.756811     -6.230134      2.530720
  N      -5.600474     -5.037440      3.355738
  Mo     -4.033825     -4.092750      3.876931
  N      -3.368322     -5.292435      5.262278
  C      -2.707189     -6.583226      5.089666
  C      -3.243205     -7.194670      3.812574
  H      -2.875889     -7.249104      5.940136
  H      -1.622584     -6.403781      5.033394
  H      -4.223458     -7.634334      4.009508
  H      -2.581087     -7.977525      3.429217
  H      -6.550480     -6.083763      1.788549
  H      -6.067963     -7.074538      3.162299
  H      -4.345372     -5.821815      0.973445
  H      -4.304290     -7.507458      1.537914
  H      -1.196272     -4.218802      1.133789
  H      -2.814862     -4.566588      0.561666
  H      -1.288273     -5.887313      2.869550
  H      -1.915598     -6.691914      1.404953
  C      -2.285835     -2.327187      2.305572
  C      -0.931855     -2.075929      2.076222
  C      -0.439740     -0.789443      1.868871
  C       1.003291     -0.635196      1.705719
  O       1.803747     -1.551045      1.674487
  C       1.519882      0.793286      1.571099
  O       2.040487      1.325066      0.658330
  F       1.360965      1.470202      2.752678
  C      -1.327436      0.309313      1.808692
  C      -2.650342      0.107843      2.065891
  C      -3.153530     -1.180698      2.387624
  C      -4.474113     -1.346548      2.799913
  O      -4.866944     -2.440280      3.328632
  C      -6.867648     -4.734625      3.915340
  C      -7.169629     -5.243345      5.175238
  C      -8.409146     -4.998126      5.759831
  C      -8.692546     -5.391510      7.165149
  O      -9.701181     -5.955235      7.538478
  C      -7.675998     -4.868255      8.138002
  O      -6.734873     -4.141559      7.917147
  F      -8.086463     -5.006947      9.426242
  C      -9.389989     -4.307250      5.044281
  C      -9.097067     -3.804938      3.793237
  C      -7.836344     -3.990371      3.217620
  C      -7.534008     -3.380596      1.911690
  O      -8.307549     -2.723325      1.262780
  C      -3.435076     -4.925751      6.606251
  C      -4.035354     -5.758900      7.540783
  C      -4.101656     -5.399522      8.884238
  C      -4.870853     -6.189439      9.860565
  O      -4.602643     -6.225770     11.059581
  C      -6.064907     -6.886152      9.331391
  O      -6.589324     -6.781969      8.239716
  F      -6.688494     -7.640015     10.273520
  C      -3.404652     -4.259601      9.329327
  C      -2.785401     -3.433156      8.430049
  C      -2.841727     -3.702497      7.045105
  C      -2.341350     -2.802870      6.069901
  O      -2.663790     -2.884215      4.857600
  H      -0.194011     -2.864741      2.117391
  H      -0.956740      1.296913      1.584316
  H      -3.339799      0.936923      2.074301
  H      -5.199538     -0.535600      2.713296
  H      -6.441863     -5.839659      5.708716
  H     -10.360562     -4.156217      5.489881
  H      -9.834687     -3.249655      3.233384
  H      -6.496891     -3.554107      1.556151
  H      -4.501631     -6.675661      7.216031
  H      -3.405386     -4.043069     10.386037
  H      -2.288638     -2.536654      8.766235
  H      -1.671163     -1.992788      6.373309
  N      -5.332460     -3.677178      5.513313
  H      -5.953731     -3.478366      6.296165
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6610.960211295988
  N      -2.777194     -3.585228      2.407546
  C      -2.194336     -4.531610      1.453431
  C      -2.111587     -5.884594      2.125418
  N      -3.386707     -6.085753      2.837455
  C      -4.443643     -6.436770      1.862921
  C      -5.773883     -6.198041      2.538862
  N      -5.623937     -5.005827      3.378248
  Mo     -4.023843     -4.063091      3.904892
  N      -3.336825     -5.289425      5.293771
  C      -2.687592     -6.587744      5.094352
  C      -3.249825     -7.184101      3.823284
  H      -2.849110     -7.258981      5.946629
  H      -1.598101     -6.425620      5.017689
  H      -4.235053     -7.615062      4.029227
  H      -2.598836     -7.973858      3.424421
  H      -6.566643     -6.047415      1.792089
  H      -6.088894     -7.049005      3.165763
  H      -4.364119     -5.787059      0.985074
  H      -4.332778     -7.481010      1.539858
  H      -1.202911     -4.221181      1.110629
  H      -2.833294     -4.560393      0.555727
  H      -1.291479     -5.883040      2.854043
  H      -1.941389     -6.686742      1.393089
  C      -2.260131     -2.298522      2.286139
  C      -0.903207     -2.061081      2.032386
  C      -0.402302     -0.776986      1.814436
  C       1.048990     -0.636799      1.622233
  O       1.839917     -1.565110      1.574959
  C       1.593412      0.785916      1.474718
  O       2.107529      1.299558      0.539228
  F       1.471029      1.462252      2.666184
  C      -1.279638      0.333133      1.770767
  C      -2.607031      0.142769      2.052283
  C      -3.114762     -1.141889      2.380529
  C      -4.441709     -1.291432      2.811790
  O      -4.852926     -2.375877      3.348837
  C      -6.913544     -4.722508      3.922312
  C      -7.270297     -5.278166      5.161565
  C      -8.555952     -5.076468      5.684233
  C      -8.951345     -5.546382      7.045493
  O      -9.979588     -6.147572      7.282960
  C      -8.064821     -5.066346      8.183666
  O      -7.139525     -4.299067      8.130601
  F      -8.631069     -5.316757      9.395352
  C      -9.509475     -4.369609      4.935694
  C      -9.155763     -3.814672      3.718851
  C      -7.861286     -3.969041      3.200813
  C      -7.501672     -3.320343      1.923873
  O      -8.259950     -2.650802      1.250627
  C      -3.376909     -4.917023      6.641930
  C      -3.960297     -5.751611      7.599253
  C      -3.983131     -5.389469      8.948765
  C      -4.717955     -6.177038      9.965270
  O      -4.388674     -6.215908     11.143117
  C      -5.975176     -6.872144      9.518425
  O      -6.571960     -6.745935      8.474533
  F      -6.526325     -7.616020     10.502257
  C      -3.269656     -4.248805      9.378073
  C      -2.675072     -3.421182      8.456532
  C      -2.768854     -3.695324      7.072679
  C      -2.276874     -2.787133      6.092549
  O      -2.610113     -2.857735      4.883660
  H      -0.171051     -2.864342      2.060052
  H      -0.902329      1.325080      1.538912
  H      -3.294613      0.984353      2.072354
  H      -5.159622     -0.467664      2.730134
  H      -6.560305     -5.894183      5.705021
  H     -10.514551     -4.251840      5.331063
  H      -9.876136     -3.247334      3.134806
  H      -6.443238     -3.474814      1.610373
  H      -4.439061     -6.671689      7.283219
  H      -3.238292     -4.029032     10.441227
  H      -2.162670     -2.518321      8.779480
  H      -1.593368     -1.980288      6.393399
  N      -5.252307     -3.604772      5.500233
  H      -5.859448     -3.372907      6.290612
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6610.990969370469
  N      -2.759124     -3.569738      2.395320
  C      -2.174424     -4.530120      1.447546
  C      -2.097253     -5.880001      2.121375
  N      -3.379979     -6.090586      2.830639
  C      -4.436281     -6.443034      1.846979
  C      -5.773713     -6.218684      2.508990
  N      -5.650824     -5.022617      3.357286
  Mo     -4.031966     -4.062622      3.910556
  N      -3.333876     -5.319722      5.313325
  C      -2.682687     -6.616424      5.095353
  C      -3.243415     -7.195618      3.817945
  H      -2.847019     -7.298037      5.942564
  H      -1.589635     -6.460631      5.019540
  H      -4.232714     -7.627151      4.014323
  H      -2.589905     -7.983692      3.411573
  H      -6.560131     -6.075354      1.750511
  H      -6.087309     -7.077495      3.130690
  H      -4.351551     -5.788355      0.971309
  H      -4.313295     -7.488155      1.520728
  H      -1.178968     -4.221601      1.108464
  H      -2.809026     -4.564363      0.544708
  H      -1.280538     -5.879377      2.856356
  H      -1.923130     -6.685014      1.388376
  C      -2.241265     -2.275932      2.271253
  C      -0.879739     -2.035935      2.020083
  C      -0.383220     -0.748043      1.801899
  C       1.077597     -0.602286      1.610018
  O       1.871438     -1.531820      1.563658
  C       1.633768      0.820611      1.460523
  O       2.153289      1.320578      0.512926
  F       1.513274      1.495245      2.656916
  C      -1.261222      0.361672      1.756589
  C      -2.596452      0.165365      2.036098
  C      -3.097905     -1.120708      2.360649
  C      -4.440481     -1.266880      2.785069
  O      -4.873073     -2.339976      3.323681
  C      -6.940260     -4.734639      3.908755
  C      -7.264598     -5.267596      5.169580
  C      -8.538051     -5.057697      5.720030
  C      -8.879866     -5.492605      7.107176
  O      -9.890085     -6.100166      7.399468
  C      -7.952243     -4.959988      8.216217
  O      -7.054478     -4.178501      8.092662
  F      -8.471785     -5.202936      9.450080
  C      -9.520532     -4.371377      4.979061
  C      -9.197131     -3.838968      3.738222
  C      -7.908297     -3.997296      3.192437
  C      -7.577476     -3.371412      1.892451
  O      -8.362891     -2.713616      1.220230
  C      -3.388244     -4.943647      6.657597
  C      -3.982172     -5.788540      7.610320
  C      -4.028074     -5.424053      8.959776
  C      -4.774238     -6.219672      9.973460
  O      -4.458859     -6.249787     11.147931
  C      -6.046985     -6.948382      9.530273
  O      -6.634408     -6.835909      8.489781
  F      -6.571380     -7.685037     10.524289
  C      -3.331695     -4.273840      9.405014
  C      -2.728078     -3.438148      8.486521
  C      -2.799268     -3.716343      7.100569
  C      -2.293684     -2.788118      6.132519
  O      -2.602067     -2.840504      4.917400
  H      -0.145282     -2.843396      2.049571
  H      -0.885862      1.360903      1.524968
  H      -3.291669      1.009155      2.053932
  H      -5.154780     -0.436491      2.692505
  H      -6.530176     -5.863969      5.709981
  H     -10.520531     -4.246272      5.400340
  H      -9.936705     -3.282747      3.157061
  H      -6.524564     -3.528419      1.553980
  H      -4.451657     -6.714738      7.281440
  H      -3.319191     -4.049919     10.473311
  H      -2.227316     -2.523862      8.817258
  H      -1.619070     -1.977529      6.457654
  N      -5.206159     -3.586372      5.425457
  H      -5.814523     -3.327502      6.209783
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.016226787855
  N      -2.751570     -3.555228      2.396214
  C      -2.168419     -4.529971      1.459975
  C      -2.096829     -5.876272      2.138641
  N      -3.383511     -6.092798      2.845711
  C      -4.437416     -6.445269      1.856383
  C      -5.781837     -6.229338      2.503782
  N      -5.682260     -5.034635      3.356094
  Mo     -4.047090     -4.057622      3.934030
  N      -3.329971     -5.339923      5.348007
  C      -2.680709     -6.631631      5.112086
  C      -3.245698     -7.199798      3.832889
  H      -2.842054     -7.319394      5.955968
  H      -1.586960     -6.480507      5.030963
  H      -4.236562     -7.631130      4.024091
  H      -2.592260     -7.985604      3.420007
  H      -6.559795     -6.091150      1.734630
  H      -6.097767     -7.091593      3.120630
  H      -4.345241     -5.787406      0.983521
  H      -4.305982     -7.489649      1.528338
  H      -1.170248     -4.225624      1.122183
  H      -2.799912     -4.570815      0.554765
  H      -1.283874     -5.876219      2.878228
  H      -1.920863     -6.684135      1.407909
  C      -2.234312     -2.263847      2.261845
  C      -0.870862     -2.024295      2.010860
  C      -0.380042     -0.736217      1.784913
  C       1.084905     -0.586410      1.591638
  O       1.879163     -1.514356      1.550966
  C       1.646916      0.834561      1.432235
  O       2.166810      1.317092      0.476101
  F       1.530455      1.515396      2.624420
  C      -1.255467      0.372152      1.732413
  C      -2.594402      0.173094      2.010732
  C      -3.090076     -1.110964      2.338581
  C      -4.445286     -1.248911      2.753534
  O      -4.900497     -2.299910      3.299327
  C      -6.968636     -4.736521      3.903360
  C      -7.292718     -5.267020      5.162748
  C      -8.561061     -5.047596      5.713277
  C      -8.895824     -5.485913      7.098454
  O      -9.908295     -6.082095      7.399925
  C      -7.940655     -4.963752      8.206435
  O      -7.032601     -4.202843      8.059603
  F      -8.445771     -5.216673      9.442532
  C      -9.542924     -4.350926      4.978403
  C      -9.218306     -3.820052      3.736709
  C      -7.930711     -3.990980      3.188858
  C      -7.592199     -3.368363      1.889426
  O      -8.374970     -2.701855      1.218830
  C      -3.382350     -4.959604      6.685075
  C      -3.969076     -5.809416      7.640181
  C      -4.017734     -5.441924      8.986506
  C      -4.758602     -6.250372      9.995028
  O      -4.454072     -6.288424     11.168187
  C      -6.035470     -6.994680      9.530230
  O      -6.604800     -6.867341      8.485259
  F      -6.545804     -7.748761     10.511823
  C      -3.338295     -4.284409      9.437165
  C      -2.742786     -3.443224      8.514861
  C      -2.809099     -3.727304      7.130220
  C      -2.301692     -2.783136      6.170540
  O      -2.591564     -2.818801      4.953718
  H      -0.137172     -2.832845      2.046058
  H      -0.882595      1.371974      1.496098
  H      -3.292519      1.015682      2.021103
  H      -5.150303     -0.411082      2.642203
  H      -6.557379     -5.866991      5.699163
  H     -10.540612     -4.217289      5.403932
  H      -9.953578     -3.255188      3.157294
  H      -6.542198     -3.533835      1.548210
  H      -4.431024     -6.740235      7.309581
  H      -3.330741     -4.057293     10.505249
  H      -2.253009     -2.521314      8.843362
  H      -1.633769     -1.972988      6.514016
  N      -5.149765     -3.563282      5.356703
  H      -5.754878     -3.271436      6.129943
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.033080669331
  N      -2.744462     -3.538099      2.401849
  C      -2.160982     -4.523605      1.478257
  C      -2.095767     -5.869374      2.157094
  N      -3.385891     -6.093662      2.856658
  C      -4.434341     -6.441403      1.861877
  C      -5.785112     -6.232400      2.497860
  N      -5.707051     -5.043707      3.353319
  Mo     -4.063743     -4.052935      3.959431
  N      -3.329349     -5.360514      5.375920
  C      -2.682835     -6.645036      5.120505
  C      -3.249689     -7.203004      3.838202
  H      -2.841971     -7.340408      5.958682
  H      -1.589058     -6.497331      5.036790
  H      -4.241733     -7.634302      4.022631
  H      -2.596897     -7.986330      3.419603
  H      -6.555062     -6.097370      1.719735
  H      -6.103937     -7.098136      3.108542
  H      -4.334317     -5.778361      0.994013
  H      -4.296967     -7.483317      1.528375
  H      -1.159659     -4.224061      1.144106
  H      -2.787301     -4.568293      0.569595
  H      -1.288860     -5.872314      2.903014
  H      -1.915080     -6.676995      1.427083
  C      -2.228942     -2.254626      2.256647
  C      -0.863995     -2.013682      2.007553
  C      -0.379907     -0.726348      1.774416
  C       1.086401     -0.571859      1.581688
  O       1.881291     -1.496353      1.547195
  C       1.648355      0.848402      1.413285
  O       2.166236      1.317832      0.453095
  F       1.535517      1.536398      2.598621
  C      -1.253145      0.380670      1.713769
  C      -2.592931      0.179045      1.987274
  C      -3.083688     -1.103934      2.317147
  C      -4.448636     -1.234576      2.714640
  O      -4.926171     -2.262036      3.266271
  C      -6.989362     -4.741883      3.898331
  C      -7.306427     -5.256340      5.162704
  C      -8.568898     -5.028856      5.716358
  C      -8.889478     -5.453415      7.107759
  O      -9.895684     -6.046302      7.430651
  C      -7.913377     -4.913434      8.198493
  O      -7.008651     -4.154042      8.021840
  F      -8.393246     -5.165547      9.441739
  C      -9.554548     -4.339001      4.982508
  C      -9.236255     -3.821298      3.735010
  C      -7.952828     -4.000948      3.183037
  C      -7.617363     -3.392958      1.876798
  O      -8.400576     -2.732310      1.206549
  C      -3.379202     -4.984365      6.708420
  C      -3.959957     -5.838511      7.663052
  C      -4.013601     -5.471790      9.007428
  C      -4.749283     -6.292775     10.008635
  O      -4.452459     -6.343741     11.183283
  C      -6.029525     -7.038994      9.522247
  O      -6.592439     -6.888795      8.475231
  F      -6.531454     -7.814622     10.489059
  C      -3.350083     -4.309519      9.463600
  C      -2.762744     -3.462806      8.541792
  C      -2.822063     -3.747976      7.157737
  C      -2.311401     -2.789231      6.210400
  O      -2.580059     -2.803182      4.990488
  H      -0.130979     -2.821148      2.049426
  H      -0.882791      1.379376      1.473886
  H      -3.292682      1.019006      1.987960
  H      -5.141258     -0.388410      2.577905
  H      -6.564433     -5.846016      5.701023
  H     -10.547625     -4.197927      5.413546
  H      -9.971754     -3.259365      3.154830
  H      -6.571712     -3.565490      1.529802
  H      -4.414739     -6.770577      7.329335
  H      -3.348246     -4.081486     10.530360
  H      -2.284588     -2.536129      8.870387
  H      -1.650043     -1.983617      6.577607
  N      -5.100267     -3.543368      5.295581
  H      -5.703329     -3.216616      6.053338
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.042237927398
  N      -2.741377     -3.525492      2.411956
  C      -2.150080     -4.519547      1.504108
  C      -2.091395     -5.865324      2.181291
  N      -3.386953     -6.100130      2.864576
  C      -4.427339     -6.438877      1.862087
  C      -5.784608     -6.233984      2.487813
  N      -5.726934     -5.053242      3.348669
  Mo     -4.085679     -4.052537      3.983564
  N      -3.334749     -5.377018      5.397449
  C      -2.688915     -6.655143      5.125311
  C      -3.256263     -7.209305      3.841632
  H      -2.845499     -7.357084      5.958647
  H      -1.595200     -6.509666      5.041168
  H      -4.250132     -7.638391      4.020655
  H      -2.605804     -7.993899      3.421722
  H      -6.546543     -6.101825      1.701019
  H      -6.107674     -7.103553      3.091021
  H      -4.316640     -5.768628      1.001209
  H      -4.287945     -7.477258      1.518562
  H      -1.144289     -4.225125      1.178097
  H      -2.765743     -4.567536      0.588196
  H      -1.295496     -5.869790      2.938719
  H      -1.897099     -6.671624      1.453179
  C      -2.228189     -2.249793      2.253876
  C      -0.861662     -2.005949      2.004823
  C      -0.382815     -0.719505      1.766294
  C       1.083176     -0.561829      1.569999
  O       1.879059     -1.483868      1.535340
  C       1.642401      0.858985      1.394331
  O       2.152846      1.322441      0.429245
  F       1.541575      1.550536      2.576381
  C      -1.254291      0.388278      1.704232
  C      -2.593616      0.184620      1.972268
  C      -3.081837     -1.099715      2.298442
  C      -4.454342     -1.228304      2.668251
  O      -4.950339     -2.238992      3.223604
  C      -7.008247     -4.751852      3.889941
  C      -7.322894     -5.241863      5.162841
  C      -8.579438     -4.993736      5.718743
  C      -8.892474     -5.392069      7.119062
  O      -9.904620     -5.958530      7.466851
  C      -7.880571     -4.862176      8.185194
  O      -6.943123     -4.149099      7.979912
  F      -8.318861     -5.118921      9.439701
  C      -9.561701     -4.305813      4.981968
  C      -9.246282     -3.811559      3.725412
  C      -7.969292     -4.012189      3.170302
  C      -7.632789     -3.423150      1.855283
  O      -8.410242     -2.763447      1.183341
  C      -3.379240     -5.008525      6.729757
  C      -3.946332     -5.869761      7.685875
  C      -4.007298     -5.502963      9.028849
  C      -4.727260     -6.341542     10.024200
  O      -4.433559     -6.401914     11.199888
  C      -5.997808     -7.099901      9.520398
  O      -6.560635     -6.937072      8.473876
  F      -6.473152     -7.920662     10.462876
  C      -3.372011     -4.327107      9.486161
  C      -2.799793     -3.472538      8.564039
  C      -2.846689     -3.762444      7.180678
  C      -2.331262     -2.794630      6.244680
  O      -2.575669     -2.792947      5.020545
  H      -0.129117     -2.812420      2.048957
  H      -0.885189      1.386339      1.464500
  H      -3.294413      1.022380      1.965398
  H      -5.135813     -0.376674      2.500677
  H      -6.576947     -5.817782      5.710184
  H     -10.548447     -4.144992      5.418198
  H      -9.977199     -3.247929      3.142668
  H      -6.591184     -3.610588      1.505017
  H      -4.389285     -6.806214      7.350995
  H      -3.379300     -4.095243     10.551074
  H      -2.341137     -2.536671      8.891053
  H      -1.677899     -1.992831      6.634720
  N      -5.091951     -3.511715      5.275733
  H      -5.695567     -3.147607      6.015595
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.048739509766
  N      -2.737480     -3.518161      2.421267
  C      -2.136501     -4.517467      1.527242
  C      -2.084475     -5.864121      2.200549
  N      -3.385325     -6.109798      2.864741
  C      -4.419575     -6.435702      1.856359
  C      -5.780542     -6.233278      2.477889
  N      -5.736974     -5.060735      3.345144
  Mo     -4.103263     -4.057209      4.001738
  N      -3.339968     -5.390783      5.407697
  C      -2.695078     -6.664861      5.122900
  C      -3.262771     -7.217821      3.838783
  H      -2.850152     -7.372144      5.951955
  H      -1.601558     -6.521226      5.040618
  H      -4.259151     -7.641889      4.014863
  H      -2.617076     -8.007265      3.420666
  H      -6.537837     -6.102454      1.686370
  H      -6.106447     -7.106804      3.073771
  H      -4.300034     -5.756951      1.003453
  H      -4.283237     -7.469859      1.499524
  H      -1.126209     -4.228911      1.210597
  H      -2.740006     -4.565936      0.603152
  H      -1.300755     -5.870011      2.970279
  H      -1.873440     -6.667677      1.474104
  C      -2.227653     -2.247788      2.253289
  C      -0.860040     -1.999183      2.003273
  C      -0.385449     -0.713125      1.763537
  C       1.078778     -0.552454      1.561965
  O       1.876558     -1.471988      1.522297
  C       1.632721      0.869988      1.383322
  O       2.130745      1.335328      0.413586
  F       1.545147      1.561285      2.564971
  C      -1.256357      0.395859      1.705915
  C      -2.594561      0.189524      1.968052
  C      -3.081430     -1.097722      2.286406
  C      -4.459335     -1.229116      2.625186
  O      -4.968298     -2.230903      3.180093
  C      -7.017567     -4.761614      3.886220
  C      -7.325664     -5.220123      5.171444
  C      -8.577690     -4.954151      5.729562
  C      -8.883452     -5.318847      7.140510
  O      -9.898960     -5.863294      7.512313
  C      -7.849591     -4.787554      8.182527
  O      -6.898524     -4.098143      7.955382
  F      -8.264211     -5.030833      9.444403
  C      -9.560659     -4.278589      4.985280
  C      -9.251437     -3.812608      3.717227
  C      -7.980471     -4.030761      3.159422
  C      -7.647816     -3.464565      1.832536
  O      -8.423523     -2.812593      1.155811
  C      -3.380109     -5.031861      6.742123
  C      -3.932760     -5.901699      7.697928
  C      -4.005106     -5.535696      9.039793
  C      -4.708729     -6.392304     10.028838
  O      -4.415703     -6.459782     11.205257
  C      -5.963639     -7.164357      9.511529
  O      -6.538603     -6.984627      8.473943
  F      -6.413413     -8.024741     10.433008
  C      -3.401206     -4.344709      9.497881
  C      -2.842739     -3.481787      8.577167
  C      -2.873462     -3.775999      7.194261
  C      -2.348851     -2.804456      6.268514
  O      -2.568035     -2.791802      5.039912
  H      -0.126894     -2.803949      2.045574
  H      -0.887896      1.394106      1.470452
  H      -3.296411      1.025023      1.956952
  H      -5.132726     -0.376444      2.427135
  H      -6.573437     -5.775498      5.730260
  H     -10.541527     -4.100357      5.425811
  H      -9.980984     -3.253786      3.129681
  H      -6.609230     -3.663347      1.480050
  H      -4.362543     -6.842782      7.361277
  H      -3.420859     -4.109189     10.560933
  H      -2.405198     -2.536787      8.903610
  H      -1.702646     -2.007100      6.679147
  N      -5.105799     -3.477156      5.285514
  H      -5.709981     -3.080314      6.008134
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.053097232154
  N      -2.732273     -3.517308      2.425793
  C      -2.121604     -4.523466      1.546665
  C      -2.080512     -5.869415      2.219156
  N      -3.388254     -6.121339      2.862743
  C      -4.418714     -6.432032      1.849313
  C      -5.781268     -6.229227      2.468833
  N      -5.745512     -5.063090      3.343031
  Mo     -4.119646     -4.062884      4.012960
  N      -3.350269     -5.396125      5.413418
  C      -2.709918     -6.671583      5.123260
  C      -3.278655     -7.225691      3.839746
  H      -2.866196     -7.381174      5.950457
  H      -1.615919     -6.531701      5.044368
  H      -4.279461     -7.639668      4.015908
  H      -2.640710     -8.025795      3.428846
  H      -6.535909     -6.097931      1.674560
  H      -6.110331     -7.106335      3.058168
  H      -4.291083     -5.745286      1.003615
  H      -4.290915     -7.462874      1.478890
  H      -1.105567     -4.244269      1.240423
  H      -2.711367     -4.571793      0.613186
  H      -1.309716     -5.875400      3.001914
  H      -1.851911     -6.671916      1.496224
  C      -2.225778     -2.248367      2.250242
  C      -0.856289     -1.994698      2.001747
  C      -0.383501     -0.708610      1.763718
  C       1.080229     -0.545821      1.560659
  O       1.880620     -1.463775      1.517095
  C       1.629786      0.878469      1.381291
  O       2.117324      1.347635      0.406623
  F       1.555568      1.567381      2.565162
  C      -1.254750      0.401601      1.709363
  C      -2.593861      0.192306      1.961445
  C      -3.081291     -1.097595      2.271312
  C      -4.466343     -1.233554      2.574720
  O      -4.986687     -2.230624      3.125780
  C      -7.027444     -4.761682      3.881875
  C      -7.334568     -5.199146      5.174377
  C      -8.583318     -4.917487      5.733235
  C      -8.885275     -5.267383      7.148513
  O      -9.909160     -5.787149      7.533878
  C      -7.820186     -4.778297      8.176706
  O      -6.836131     -4.139981      7.942023
  F      -8.190114     -5.069123      9.439995
  C      -9.563682     -4.243038      4.984582
  C      -9.255469     -3.795831      3.708730
  C      -7.988632     -4.031801      3.149334
  C      -7.654390     -3.475530      1.816713
  O      -8.426453     -2.821379      1.137530
  C      -3.387610     -5.041087      6.750867
  C      -3.923712     -5.918236      7.710633
  C      -4.007061     -5.548057      9.051357
  C      -4.686165     -6.419477     10.045082
  O      -4.388025     -6.474329     11.220566
  C      -5.918147     -7.228076      9.535744
  O      -6.509119     -7.065412      8.506271
  F      -6.316323     -8.127810     10.446034
  C      -3.436722     -4.337968      9.503358
  C      -2.890768     -3.470296      8.580005
  C      -2.904612     -3.774748      7.198847
  C      -2.363485     -2.807896      6.278129
  O      -2.554893     -2.792866      5.045215
  H      -0.121278     -2.797980      2.043478
  H      -0.885272      1.401301      1.480302
  H      -3.297788      1.026393      1.944747
  H      -5.134022     -0.384003      2.342238
  H      -6.580491     -5.743953      5.741169
  H     -10.540839     -4.049138      5.427763
  H      -9.981134     -3.234242      3.118364
  H      -6.615881     -3.680758      1.465892
  H      -4.337828     -6.867645      7.376567
  H      -3.467827     -4.094824     10.564819
  H      -2.472513     -2.514732      8.902199
  H      -1.720973     -2.015032      6.704508
  N      -5.116724     -3.442368      5.287678
  H      -5.720368     -3.013415      5.992926
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.056112279033
  N      -2.724189     -3.518055      2.428792
  C      -2.107961     -4.525888      1.557063
  C      -2.075237     -5.872848      2.225829
  N      -3.386496     -6.130248      2.854989
  C      -4.419443     -6.422157      1.842487
  C      -5.778944     -6.221021      2.470111
  N      -5.742828     -5.062426      3.354232
  Mo     -4.122173     -4.072074      4.025147
  N      -3.343903     -5.401850      5.410991
  C      -2.710360     -6.680172      5.114149
  C      -3.286359     -7.232534      3.832991
  H      -2.865391     -7.392412      5.939100
  H      -1.616362     -6.543489      5.034965
  H      -4.291008     -7.634770      4.014547
  H      -2.659538     -8.043710      3.426073
  H      -6.537014     -6.085999      1.679819
  H      -6.106814     -7.102851      3.052992
  H      -4.290027     -5.724867      1.005465
  H      -4.303809     -7.448369      1.454812
  H      -1.087579     -4.254374      1.257830
  H      -2.688322     -4.570434      0.617092
  H      -1.313316     -5.880103      3.017129
  H      -1.832978     -6.672477      1.503757
  C      -2.223393     -2.248609      2.249905
  C      -0.854170     -1.990445      1.997519
  C      -0.382377     -0.703534      1.765727
  C       1.079660     -0.539127      1.556149
  O       1.881618     -1.455625      1.501947
  C       1.624985      0.886949      1.381003
  O       2.095897      1.365831      0.402030
  F       1.567912      1.567685      2.570480
  C      -1.253904      0.407789      1.723686
  C      -2.593146      0.194967      1.970177
  C      -3.081092     -1.097820      2.268504
  C      -4.471962     -1.240248      2.541719
  O      -4.998335     -2.237237      3.084897
  C      -7.026557     -4.764088      3.895075
  C      -7.329705     -5.176980      5.197077
  C      -8.581494     -4.893355      5.751299
  C      -8.889108     -5.225244      7.170112
  O      -9.920766     -5.730929      7.555744
  C      -7.833420     -4.734364      8.202822
  O      -6.860078     -4.076813      7.978212
  F      -8.231341     -4.992707      9.463438
  C      -9.565673     -4.238757      4.989797
  C      -9.259569     -3.810814      3.706695
  C      -7.992094     -4.050484      3.151401
  C      -7.660679     -3.509329      1.810771
  O      -8.437621     -2.870937      1.121682
  C      -3.377344     -5.053183      6.751501
  C      -3.903707     -5.936820      7.710022
  C      -4.004682     -5.563584      9.048233
  C      -4.680843     -6.443360     10.036293
  O      -4.396029     -6.487721     11.215587
  C      -5.885152     -7.276081      9.512110
  O      -6.481211     -7.112451      8.487085
  F      -6.270223     -8.193057     10.414536
  C      -3.462490     -4.340130      9.499431
  C      -2.919013     -3.468963      8.577935
  C      -2.914105     -3.779783      7.197921
  C      -2.354394     -2.819001      6.281473
  O      -2.522667     -2.802854      5.045490
  H      -0.117631     -2.792735      2.031053
  H      -0.883720      1.409496      1.504511
  H      -3.298702      1.027745      1.954722
  H      -5.136676     -0.395760      2.282284
  H      -6.570185     -5.701726      5.775119
  H     -10.543610     -4.041621      5.429916
  H      -9.986944     -3.260156      3.108199
  H      -6.621188     -3.714169      1.462993
  H      -4.308369     -6.890420      7.375569
  H      -3.511418     -4.091220     10.558948
  H      -2.517574     -2.505927      8.899352
  H      -1.712525     -2.032066      6.720562
  N      -5.104977     -3.418966      5.295275
  H      -5.703241     -2.964570      5.988528
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.058540070726
  N      -2.720764     -3.523754      2.428316
  C      -2.097440     -4.534949      1.566986
  C      -2.077970     -5.880243      2.239063
  N      -3.395888     -6.135036      2.851536
  C      -4.428752     -6.409089      1.836654
  C      -5.786612     -6.205821      2.467304
  N      -5.747035     -5.051615      3.360074
  Mo     -4.130671     -4.075156      4.027391
  N      -3.352991     -5.391400      5.407630
  C      -2.729005     -6.677302      5.113817
  C      -3.311963     -7.231331      3.836397
  H      -2.886550     -7.386800      5.940335
  H      -1.634494     -6.546294      5.034999
  H      -4.322422     -7.616175      4.023563
  H      -2.698766     -8.057669      3.438737
  H      -6.546364     -6.065811      1.679740
  H      -6.116201     -7.090000      3.045400
  H      -4.293910     -5.703566      1.007139
  H      -4.325444     -7.431860      1.435486
  H      -1.071379     -4.271826      1.278380
  H      -2.665361     -4.578110      0.618956
  H      -1.327155     -5.885441      3.040893
  H      -1.822412     -6.681390      1.522789
  C      -2.223347     -2.252852      2.248162
  C      -0.853836     -1.995281      1.996296
  C      -0.377279     -0.708243      1.774823
  C       1.084686     -0.546978      1.564573
  O       1.884783     -1.464951      1.502196
  C       1.632392      0.878660      1.397011
  O       2.091901      1.366369      0.416447
  F       1.595382      1.547086      2.594536
  C      -1.245805      0.405976      1.743866
  C      -2.587086      0.193142      1.980522
  C      -3.080542     -1.100529      2.264808
  C      -4.478575     -1.246285      2.504787
  O      -5.012112     -2.245525      3.034563
  C      -7.034927     -4.753008      3.894812
  C      -7.340621     -5.152686      5.200013
  C      -8.596904     -4.871392      5.745908
  C      -8.912542     -5.204308      7.161794
  O      -9.955029     -5.695138      7.539888
  C      -7.848272     -4.756748      8.202528
  O      -6.854116     -4.126492      7.991396
  F      -8.215853     -5.095429      9.454094
  C      -9.580598     -4.226801      4.974455
  C      -9.270416     -3.808490      3.688831
  C      -7.999926     -4.050009      3.140209
  C      -7.664733     -3.513070      1.798362
  O      -8.442557     -2.880634      1.103555
  C      -3.382715     -5.041666      6.750509
  C      -3.890412     -5.931585      7.713703
  C      -3.993302     -5.555377      9.051430
  C      -4.637022     -6.448128     10.051351
  O      -4.341646     -6.468947     11.228812
  C      -5.814036     -7.326743      9.547827
  O      -6.436750     -7.187227      8.535768
  F      -6.133704     -8.272306     10.448968
  C      -3.478059     -4.317217      9.494270
  C      -2.946955     -3.442453      8.568863
  C      -2.933126     -3.761663      7.190907
  C      -2.354072     -2.812404      6.272743
  O      -2.501135     -2.806586      5.034608
  H      -0.118433     -2.799174      2.022605
  H      -0.871337      1.409158      1.537724
  H      -3.291880      1.026997      1.965966
  H      -5.140367     -0.407690      2.219158
  H      -6.580831     -5.667287      5.787089
  H     -10.561237     -4.029670      5.408976
  H      -9.996291     -3.262843      3.083667
  H      -6.621055     -3.708184      1.459016
  H      -4.280783     -6.893322      7.385258
  H      -3.531705     -4.063627     10.552685
  H      -2.557777     -2.472643      8.885696
  H      -1.707693     -2.030868      6.715955
  N      -5.101837     -3.388720      5.288613
  H      -5.695438     -2.912002      5.970694
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.060278822498
  N      -2.720803     -3.535600      2.424104
  C      -2.091584     -4.549507      1.571216
  C      -2.084815     -5.892456      2.248837
  N      -3.408855     -6.141014      2.847912
  C      -4.441431     -6.398652      1.830075
  C      -5.798091     -6.193599      2.462729
  N      -5.753217     -5.043221      3.364467
  Mo     -4.138278     -4.081331      4.023367
  N      -3.361205     -5.379349      5.401732
  C      -2.748503     -6.674345      5.112728
  C      -3.341244     -7.230310      3.840511
  H      -2.907846     -7.379024      5.942318
  H      -1.653729     -6.549743      5.030898
  H      -4.357540     -7.595808      4.034641
  H      -2.743452     -8.072022      3.451315
  H      -6.559450     -6.047468      1.678328
  H      -6.129203     -7.079359      3.037015
  H      -4.301377     -5.684910      1.008398
  H      -4.347735     -7.417752      1.416528
  H      -1.060749     -4.293615      1.293315
  H      -2.648072     -4.592503      0.616207
  H      -1.343599     -5.893806      3.059421
  H      -1.819558     -6.697329      1.540037
  C      -2.226290     -2.262190      2.246236
  C      -0.856456     -2.004537      1.998222
  C      -0.375040     -0.716082      1.793902
  C       1.087490     -0.556548      1.587892
  O       1.885877     -1.475567      1.518050
  C       1.638333      0.869144      1.434064
  O       2.085208      1.370305      0.454496
  F       1.616968      1.520501      2.641563
  C      -1.240405      0.400389      1.776764
  C      -2.583832      0.186463      2.001524
  C      -3.082479     -1.108805      2.266367
  C      -4.487016     -1.258087      2.473371
  O      -5.027015     -2.262889      2.983034
  C      -7.044417     -4.741757      3.891640
  C      -7.352197     -5.129684      5.199295
  C      -8.611207     -4.847736      5.738273
  C      -8.934916     -5.183780      7.150392
  O      -9.995105     -5.641694      7.522549
  C      -7.849971     -4.803116      8.194856
  O      -6.844633     -4.186914      7.996171
  F      -8.218237     -5.172784      9.438133
  C      -9.593217     -4.209539      4.958913
  C      -9.279919     -3.801842      3.670764
  C      -8.007717     -4.047698      3.127027
  C      -7.669130     -3.515411      1.784001
  O      -8.450000     -2.894693      1.081666
  C      -3.386151     -5.025256      6.746184
  C      -3.876037     -5.917874      7.716472
  C      -3.977795     -5.535702      9.053039
  C      -4.588872     -6.437389     10.066557
  O      -4.291688     -6.426240     11.243887
  C      -5.724074     -7.376039      9.579523
  O      -6.363686     -7.273390      8.573953
  F      -5.968198     -8.347647     10.477646
  C      -3.486913     -4.284409      9.485305
  C      -2.968064     -3.408861      8.553821
  C      -2.947793     -3.738493      7.178747
  C      -2.352405     -2.801744      6.255849
  O      -2.483000     -2.811836      5.016808
  H      -0.122126     -2.809538      2.016023
  H      -0.862008      1.405856      1.588789
  H      -3.287590      1.021525      1.991242
  H      -5.146071     -0.424039      2.167873
  H      -6.593623     -5.638515      5.793242
  H     -10.575567     -4.010874      5.389019
  H     -10.003851     -3.259817      3.059903
  H      -6.624177     -3.707520      1.448089
  H      -4.254838     -6.887300      7.397247
  H      -3.543655     -4.024642     10.542171
  H      -2.590051     -2.432416      8.864090
  H      -1.701225     -2.023224      6.698054
  N      -5.096026     -3.364228      5.274847
  H      -5.683940     -2.869546      5.949234
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.061467021440
  N      -2.723122     -3.548770      2.418579
  C      -2.089410     -4.561484      1.568819
  C      -2.092490     -5.903473      2.249555
  N      -3.420697     -6.145540      2.840435
  C      -4.453753     -6.389128      1.820697
  C      -5.808911     -6.184703      2.456354
  N      -5.758215     -5.038061      3.366734
  Mo     -4.141868     -4.091348      4.015263
  N      -3.363170     -5.371140      5.391942
  C      -2.761756     -6.674275      5.105152
  C      -3.366077     -7.229720      3.838248
  H      -2.921033     -7.375023      5.937056
  H      -1.667268     -6.555182      5.017325
  H      -4.387039     -7.577392      4.039835
  H      -2.783490     -8.084153      3.453811
  H      -6.572383     -6.032084      1.676040
  H      -6.139963     -7.071952      3.027597
  H      -4.311131     -5.666654      1.007296
  H      -4.365752     -7.403926      1.395332
  H      -1.055035     -4.309608      1.300952
  H      -2.636810     -4.602844      0.608623
  H      -1.357618     -5.901596      3.065575
  H      -1.822147     -6.711685      1.546672
  C      -2.231605     -2.272616      2.247479
  C      -0.862161     -2.013698      2.002726
  C      -0.377412     -0.722842      1.820376
  C       1.085358     -0.563150      1.619149
  O       1.882453     -1.482324      1.539275
  C       1.637864      0.863369      1.483232
  O       2.077060      1.379204      0.508427
  F       1.643799      1.488222      2.704796
  C      -1.240175      0.394968      1.821850
  C      -2.585035      0.178570      2.035848
  C      -3.087086     -1.119377      2.276985
  C      -4.496304     -1.273409      2.454494
  O      -5.040849     -2.287341      2.938131
  C      -7.051758     -4.733338      3.886936
  C      -7.357457     -5.103083      5.199876
  C      -8.620276     -4.824552      5.732346
  C      -8.951300     -5.158616      7.142448
  O     -10.029391     -5.577250      7.510720
  C      -7.862695     -4.807020      8.193064
  O      -6.853027     -4.194510      8.005318
  F      -8.223268     -5.217754      9.426040
  C      -9.605229     -4.205315      4.941450
  C      -9.292526     -3.813204      3.648955
  C      -8.017801     -4.057917      3.110189
  C      -7.682490     -3.541326      1.760231
  O      -8.466659     -2.929945      1.054079
  C      -3.380777     -5.014191      6.737586
  C      -3.856635     -5.907023      7.714409
  C      -3.954232     -5.519554      9.049987
  C      -4.541823     -6.424001     10.075009
  O      -4.252223     -6.380090     11.253970
  C      -5.639170     -7.411516      9.600463
  O      -6.313374     -7.320410      8.616502
  F      -5.849776     -8.373142     10.517671
  C      -3.477817     -4.260636      9.473611
  C      -2.969572     -3.385646      8.536355
  C      -2.948737     -3.722823      7.163761
  C      -2.343288     -2.795804      6.235619
  O      -2.465847     -2.820355      4.996993
  H      -0.128567     -2.819125      2.007997
  H      -0.859366      1.403082      1.655126
  H      -3.287856      1.014255      2.033963
  H      -5.153097     -0.441088      2.139389
  H      -6.597018     -5.599846      5.800848
  H     -10.590089     -4.009827      5.366559
  H     -10.018935     -3.284929      3.029458
  H      -6.632574     -3.715605      1.431882
  H      -4.231111     -6.880594      7.404268
  H      -3.534965     -3.996155     10.529038
  H      -2.598824     -2.404794      8.840645
  H      -1.688302     -2.018413      6.674187
  N      -5.086563     -3.349453      5.261366
  H      -5.667433     -2.844758      5.933899
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.062409203674
  N      -2.724815     -3.563289      2.413962
  C      -2.088499     -4.575181      1.566079
  C      -2.100698     -5.915820      2.250541
  N      -3.432288     -6.148521      2.837356
  C      -4.465930     -6.380993      1.815761
  C      -5.819999     -6.176229      2.452872
  N      -5.763612     -5.032249      3.370224
  Mo     -4.141718     -4.100335      4.007070
  N      -3.361179     -5.362485      5.386126
  C      -2.772826     -6.674066      5.101754
  C      -3.389624     -7.228005      3.840311
  H      -2.932853     -7.370364      5.936477
  H      -1.678526     -6.562262      5.006679
  H      -4.414922     -7.558006      4.049106
  H      -2.822374     -8.094190      3.459267
  H      -6.584394     -6.017610      1.675452
  H      -6.151711     -7.063992      3.022330
  H      -4.321008     -5.651204      1.009453
  H      -4.380929     -7.392151      1.381265
  H      -1.051073     -4.326718      1.307122
  H      -2.628637     -4.615383      0.601946
  H      -1.369657     -5.911081      3.069720
  H      -1.829983     -6.728823      1.553629
  C      -2.234659     -2.285281      2.249025
  C      -0.865664     -2.025596      2.005654
  C      -0.378407     -0.732631      1.843945
  C       1.084480     -0.572184      1.645972
  O       1.881026     -1.490898      1.557374
  C       1.638498      0.855229      1.527215
  O       2.050128      1.393635      0.553004
  F       1.649863      1.462360      2.757630
  C      -1.238440      0.386447      1.864350
  C      -2.584427      0.168277      2.070064
  C      -3.089025     -1.132185      2.288860
  C      -4.501602     -1.290030      2.441431
  O      -5.050643     -2.313718      2.897137
  C      -7.058234     -4.721846      3.885193
  C      -7.364643     -5.076306      5.202548
  C      -8.631403     -4.798579      5.728533
  C      -8.974712     -5.131190      7.135935
  O     -10.069332     -5.511744      7.497741
  C      -7.875772     -4.839317      8.195004
  O      -6.860835     -4.229512      8.028606
  F      -8.239983     -5.291376      9.412068
  C      -9.616144     -4.193407      4.926554
  C      -9.301668     -3.814697      3.631300
  C      -8.024735     -4.060131      3.098019
  C      -7.689588     -3.555328      1.743293
  O      -8.482102     -2.972284      1.023312
  C      -3.371594     -5.001400      6.731532
  C      -3.839807     -5.890603      7.714900
  C      -3.935349     -5.495770      9.048557
  C      -4.512602     -6.397219     10.081646
  O      -4.250371     -6.315283     11.265271
  C      -5.575526     -7.424817      9.612824
  O      -6.231305     -7.377305      8.613385
  F      -5.716511     -8.416398     10.510843
  C      -3.466914     -4.231747      9.463857
  C      -2.963305     -3.360760      8.520567
  C      -2.942130     -3.706384      7.150659
  C      -2.329771     -2.788002      6.216390
  O      -2.448652     -2.826400      4.978582
  H      -0.132850     -2.831479      1.997713
  H      -0.855690      1.396807      1.717090
  H      -3.286125      1.004756      2.077174
  H      -5.155564     -0.456647      2.122990
  H      -6.604351     -5.565633      5.809004
  H     -10.603316     -3.999168      5.346415
  H     -10.028387     -3.296587      3.003850
  H      -6.641373     -3.734035      1.412808
  H      -4.214836     -6.866545      7.413967
  H      -3.525725     -3.961056     10.517446
  H      -2.596710     -2.376469      8.818384
  H      -1.672412     -2.009760      6.649932
  N      -5.073103     -3.334009      5.249066
  H      -5.645525     -2.823276      5.923761
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.063183525438
  N      -2.728746     -3.577056      2.411220
  C      -2.088009     -4.590195      1.568030
  C      -2.107333     -5.929080      2.257066
  N      -3.442171     -6.153894      2.840840
  C      -4.474128     -6.382077      1.815927
  C      -5.829294     -6.178452      2.450653
  N      -5.772621     -5.035181      3.371228
  Mo     -4.144994     -4.110593      4.000545
  N      -3.360815     -5.357821      5.387454
  C      -2.784076     -6.676284      5.106172
  C      -3.409799     -7.229282      3.848852
  H      -2.946342     -7.368419      5.943866
  H      -1.689620     -6.571923      5.005957
  H      -4.438844     -7.544575      4.062034
  H      -2.854729     -8.104927      3.471275
  H      -6.592066     -6.017927      1.672494
  H      -6.161784     -7.066286      3.019358
  H      -4.327217     -5.647499      1.014213
  H      -4.387234     -7.390852      1.376323
  H      -1.047909     -4.343940      1.317983
  H      -2.620595     -4.631725      0.599860
  H      -1.379331     -5.921322      3.078870
  H      -1.837311     -6.747264      1.566131
  C      -2.241486     -2.297195      2.249135
  C      -0.873099     -2.032610      2.006339
  C      -0.388640     -0.736682      1.860462
  C       1.074172     -0.571008      1.664448
  O       1.873081     -1.487080      1.567443
  C       1.623541      0.859001      1.555261
  O       2.031586      1.405265      0.583696
  F       1.692799      1.433148      2.799510
  C      -1.249845      0.381054      1.895739
  C      -2.596225      0.157811      2.095111
  C      -3.098414     -1.146289      2.296213
  C      -4.513245     -1.310678      2.426974
  O      -5.065573     -2.344292      2.854375
  C      -7.066986     -4.710799      3.877215
  C      -7.379720     -5.051158      5.196990
  C      -8.646510     -4.761670      5.716824
  C      -9.000680     -5.087428      7.122739
  O     -10.111460     -5.416631      7.486572
  C      -7.873382     -4.903800      8.177269
  O      -6.842160     -4.317069      8.030560
  F      -8.242663     -5.400881      9.374153
  C      -9.624412     -4.156567      4.906163
  C      -9.303992     -3.792071      3.608470
  C      -8.027056     -4.050298      3.080756
  C      -7.684527     -3.552596      1.724452
  O      -8.473476     -2.971635      0.998813
  C      -3.366202     -4.990627      6.730927
  C      -3.824423     -5.877163      7.721138
  C      -3.919417     -5.475597      9.053103
  C      -4.485865     -6.375110     10.094095
  O      -4.250005     -6.261213     11.280647
  C      -5.486486     -7.466128      9.627633
  O      -6.148714     -7.455469      8.631871
  F      -5.582669     -8.452388     10.536879
  C      -3.460725     -4.205147      9.459668
  C      -2.962566     -3.337641      8.509677
  C      -2.940427     -3.691660      7.142214
  C      -2.326369     -2.777640      6.202853
  O      -2.441621     -2.825922      4.965646
  H      -0.138283     -2.836524      1.987863
  H      -0.868788      1.394175      1.762981
  H      -3.299652      0.992932      2.108506
  H      -5.164677     -0.475573      2.107017
  H      -6.623884     -5.541107      5.808736
  H     -10.611428     -3.952600      5.322010
  H     -10.024885     -3.273525      2.974464
  H      -6.632659     -3.724882      1.402310
  H      -4.194476     -6.857478      7.428486
  H      -3.520302     -3.928198     10.511651
  H      -2.600498     -2.349494      8.800814
  H      -1.671237     -1.995729      6.633656
  N      -5.064921     -3.321536      5.234403
  H      -5.630564     -2.806456      5.911597
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.063799847874
  N      -2.727719     -3.588450      2.412329
  C      -2.084144     -4.602148      1.571557
  C      -2.110191     -5.941051      2.261356
  N      -3.447620     -6.158000      2.843977
  C      -4.477681     -6.382810      1.815221
  C      -5.834289     -6.181544      2.447211
  N      -5.778399     -5.040249      3.370420
  Mo     -4.142192     -4.122243      3.996266
  N      -3.354332     -5.362072      5.390925
  C      -2.790090     -6.685808      5.108494
  C      -3.423982     -7.233436      3.852975
  H      -2.955814     -7.376522      5.946792
  H      -1.695292     -6.590000      5.004207
  H      -4.456225     -7.536249      4.068499
  H      -2.879805     -8.115645      3.474973
  H      -6.594622     -6.018851      1.667328
  H      -6.167875     -7.070156      3.013944
  H      -4.329476     -5.643267      1.018158
  H      -4.386907     -7.388961      1.370854
  H      -1.041796     -4.357793      1.329588
  H      -2.610745     -4.642500      0.600231
  H      -1.383357     -5.934556      3.084192
  H      -1.844572     -6.762677      1.573186
  C      -2.242539     -2.307729      2.252286
  C      -0.875481     -2.037818      2.005429
  C      -0.395589     -0.739132      1.871989
  C       1.065866     -0.566325      1.672057
  O       1.868980     -1.477806      1.567328
  C       1.609312      0.866736      1.572816
  O       1.950785      1.446847      0.594886
  F       1.665281      1.437367      2.819106
  C      -1.258204      0.376896      1.924221
  C      -2.603952      0.148769      2.122685
  C      -3.102329     -1.159146      2.308588
  C      -4.517849     -1.329934      2.423612
  O      -5.073143     -2.373656      2.821229
  C      -7.070444     -4.701229      3.869591
  C      -7.388644     -5.025494      5.192300
  C      -8.654506     -4.723237      5.706694
  C      -9.020069     -5.040936      7.111016
  O     -10.148554     -5.296228      7.480256
  C      -7.883719     -4.925516      8.165708
  O      -6.839070     -4.358655      8.036101
  F      -8.255749     -5.467063      9.341141
  C      -9.626005     -4.118764      4.887545
  C      -9.301767     -3.772251      3.586075
  C      -8.026092     -4.045479      3.063189
  C      -7.680920     -3.566638      1.699960
  O      -8.467229     -2.990255      0.967891
  C      -3.354681     -4.991553      6.732535
  C      -3.806908     -5.876040      7.726868
  C      -3.901279     -5.471419      9.058252
  C      -4.467767     -6.366405     10.103221
  O      -4.266541     -6.223446     11.293117
  C      -5.424667     -7.497543      9.638095
  O      -6.103786     -7.503240      8.654059
  F      -5.512084     -8.466313     10.566891
  C      -3.444432     -4.198431      9.459742
  C      -2.948521     -3.333710      8.505479
  C      -2.928751     -3.691142      7.138995
  C      -2.316838     -2.776956      6.197364
  O      -2.430978     -2.827983      4.960633
  H      -0.138586     -2.839322      1.974390
  H      -0.879564      1.392393      1.802679
  H      -3.309138      0.982169      2.144203
  H      -5.166310     -0.490184      2.109313
  H      -6.636663     -5.515625      5.808778
  H     -10.612387     -3.904929      5.299868
  H     -10.018243     -3.257130      2.944311
  H      -6.627816     -3.739469      1.382951
  H      -4.174438     -6.858251      7.438459
  H      -3.503051     -3.917979     10.510791
  H      -2.586265     -2.344488      8.792771
  H      -1.664744     -1.992382      6.628204
  N      -5.051711     -3.314513      5.225135
  H      -5.610178     -2.800878      5.909395
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.064406006836
  N      -2.726441     -3.590670      2.418082
  C      -2.080422     -4.602284      1.576377
  C      -2.110783     -5.943236      2.262311
  N      -3.449457     -6.154691      2.845870
  C      -4.478070     -6.377924      1.813843
  C      -5.835776     -6.182302      2.444722
  N      -5.781849     -5.044241      3.369997
  Mo     -4.136214     -4.130687      3.994832
  N      -3.343015     -5.369206      5.395158
  C      -2.789304     -6.695548      5.107063
  C      -3.429943     -7.234625      3.851250
  H      -2.957893     -7.388186      5.943089
  H      -1.694250     -6.606950      4.999763
  H      -4.463893     -7.529968      4.067989
  H      -2.893324     -8.118991      3.468247
  H      -6.594584     -6.018140      1.663657
  H      -6.168496     -7.073125      3.008337
  H      -4.331342     -5.633036      1.021430
  H      -4.381215     -7.381063      1.364828
  H      -1.036660     -4.357927      1.341209
  H      -2.602967     -4.638737      0.602979
  H      -1.383072     -5.942034      3.084331
  H      -1.851827     -6.765249      1.572713
  C      -2.244628     -2.309334      2.259006
  C      -0.880535     -2.033255      2.001923
  C      -0.407130     -0.731897      1.876680
  C       1.051605     -0.551461      1.665917
  O       1.858034     -1.458246      1.546983
  C       1.585156      0.884941      1.569754
  O       1.917374      1.470880      0.592054
  F       1.736240      1.415861      2.825070
  C      -1.272101      0.381406      1.947935
  C      -2.615692      0.147700      2.152587
  C      -3.108408     -1.164149      2.327231
  C      -4.522776     -1.342472      2.434385
  O      -5.078690     -2.396789      2.803147
  C      -7.071168     -4.697502      3.866670
  C      -7.392471     -5.004571      5.193238
  C      -8.659737     -4.696899      5.701671
  C      -9.038733     -5.005606      7.104144
  O     -10.180948     -5.188574      7.474737
  C      -7.913553     -4.903575      8.170928
  O      -6.871541     -4.326029      8.064712
  F      -8.281840     -5.492997      9.323653
  C      -9.628925     -4.102598      4.872043
  C      -9.303942     -3.776012      3.566165
  C      -8.028331     -4.057496      3.048968
  C      -7.688421     -3.610522      1.673164
  O      -8.478909     -3.055204      0.929869
  C      -3.337958     -4.998893      6.735944
  C      -3.789196     -5.881734      7.731698
  C      -3.881687     -5.477574      9.063501
  C      -4.460457     -6.364273     10.108181
  O      -4.303098     -6.192645     11.301184
  C      -5.409429     -7.501346      9.642927
  O      -6.082585     -7.516751      8.654613
  F      -5.482610     -8.478699     10.565105
  C      -3.417322     -4.206694      9.463665
  C      -2.920829     -3.344041      8.507922
  C      -2.908076     -3.699504      7.140844
  C      -2.303106     -2.781097      6.199167
  O      -2.420457     -2.827995      4.962933
  H      -0.141302     -2.831567      1.955785
  H      -0.897359      1.398901      1.833330
  H      -3.323097      0.978470      2.184599
  H      -5.169873     -0.496707      2.133883
  H      -6.641473     -5.489198      5.814588
  H     -10.616248     -3.885705      5.279839
  H     -10.020708     -3.274518      2.914421
  H      -6.637880     -3.793081      1.355052
  H      -4.159318     -6.862446      7.443552
  H      -3.472969     -3.925698     10.514472
  H      -2.553182     -2.356827      8.794356
  H      -1.654438     -1.994670      6.631673
  N      -5.039016     -3.310982      5.225795
  H      -5.590539     -2.807938      5.923138
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.064908648458
  N      -2.724168     -3.599049      2.425225
  C      -2.074116     -4.612364      1.588336
  C      -2.115025     -5.953359      2.273890
  N      -3.457238     -6.156812      2.853979
  C      -4.482680     -6.380529      1.817847
  C      -5.842144     -6.185489      2.444930
  N      -5.789239     -5.046229      3.367781
  Mo     -4.136714     -4.138861      3.992506
  N      -3.344810     -5.371639      5.402345
  C      -2.801042     -6.702201      5.115375
  C      -3.444724     -7.237327      3.859594
  H      -2.975379     -7.393873      5.950665
  H      -1.705331     -6.621763      5.008981
  H      -4.480729     -7.524864      4.076377
  H      -2.914304     -8.125082      3.476297
  H      -6.598446     -6.022832      1.661327
  H      -6.176128     -7.075879      3.008380
  H      -4.334341     -5.634384      1.026924
  H      -4.382168     -7.383024      1.368602
  H      -1.027352     -4.371487      1.363438
  H      -2.588192     -4.646438      0.610544
  H      -1.389776     -5.957018      3.097926
  H      -1.860325     -6.777214      1.585284
  C      -2.246446     -2.316971      2.263398
  C      -0.884715     -2.036321      2.000179
  C      -0.416076     -0.732955      1.879305
  C       1.041250     -0.546172      1.665788
  O       1.851688     -1.448849      1.543611
  C       1.566769      0.892553      1.568564
  O       1.853090      1.495035      0.586480
  F       1.758403      1.410000      2.823417
  C      -1.283358      0.377580      1.960981
  C      -2.625648      0.139213      2.168102
  C      -3.114311     -1.174995      2.335860
  C      -4.528703     -1.359300      2.430229
  O      -5.085684     -2.421148      2.774993
  C      -7.077027     -4.685149      3.854610
  C      -7.407900     -4.981065      5.181303
  C      -8.674035     -4.658829      5.683104
  C      -9.063544     -4.956370      7.084780
  O     -10.210780     -5.110311      7.455152
  C      -7.933758     -4.952905      8.150075
  O      -6.895076     -4.361823      8.094432
  F      -8.305163     -5.627245      9.254594
  C      -9.634269     -4.061582      4.844816
  C      -9.300837     -3.746362      3.538506
  C      -8.025250     -4.041800      3.028807
  C      -7.677110     -3.603314      1.652072
  O      -8.460446     -3.042011      0.906126
  C      -3.335489     -4.996620      6.742115
  C      -3.781969     -5.876198      7.743135
  C      -3.867748     -5.468969      9.074507
  C      -4.442438     -6.349978     10.125512
  O      -4.303269     -6.158209     11.318047
  C      -5.345440     -7.526339      9.670198
  O      -6.024026     -7.574289      8.686309
  F      -5.349910     -8.516133     10.583164
  C      -3.400950     -4.197257      9.468394
  C      -2.907474     -3.338590      8.508162
  C      -2.901024     -3.697289      7.141952
  C      -2.296839     -2.780788      6.198273
  O      -2.414002     -2.828160      4.962698
  H      -0.143161     -2.831772      1.946082
  H      -0.911442      1.396548      1.850747
  H      -3.335367      0.967650      2.205008
  H      -5.174135     -0.509579      2.137059
  H      -6.663883     -5.469900      5.807222
  H     -10.620558     -3.832535      5.247982
  H     -10.009784     -3.242207      2.880538
  H      -6.622453     -3.777915      1.344356
  H      -4.152318     -6.858052      7.459708
  H      -3.450897     -3.913446     10.518617
  H      -2.534580     -2.352282      8.790512
  H      -1.650406     -1.992528      6.631070
  N      -5.033140     -3.303774      5.219145
  H      -5.579071     -2.809011      5.926530
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.065048359506
  N      -2.719885     -3.604227      2.433501
  C      -2.065295     -4.620831      1.603092
  C      -2.118899     -5.961723      2.287464
  N      -3.465727     -6.158387      2.861198
  C      -4.486321     -6.383077      1.819185
  C      -5.848481     -6.188057      2.440873
  N      -5.797517     -5.047916      3.361803
  Mo     -4.140072     -4.144932      3.989256
  N      -3.353642     -5.374687      5.408943
  C      -2.817922     -6.709053      5.124820
  C      -3.460026     -7.240488      3.866639
  H      -3.000992     -7.400497      5.958554
  H      -1.720916     -6.637020      5.024130
  H      -4.497813     -7.523681      4.080803
  H      -2.932089     -8.129699      3.483286
  H      -6.601783     -6.027153      1.653846
  H      -6.184497     -7.078871      3.002810
  H      -4.334623     -5.636744      1.028818
  H      -4.382645     -7.385810      1.371029
  H      -1.014973     -4.385037      1.389613
  H      -2.569399     -4.652270      0.619930
  H      -1.397660     -5.972294      3.114934
  H      -1.866848     -6.786164      1.598518
  C      -2.247035     -2.320909      2.266388
  C      -0.886904     -2.035637      2.000522
  C      -0.422841     -0.730348      1.880580
  C       1.034599     -0.537383      1.671956
  O       1.850565     -1.436353      1.557173
  C       1.552541      0.903400      1.571396
  O       1.797496      1.517988      0.585125
  F       1.779742      1.412036      2.823456
  C      -1.293888      0.376974      1.964736
  C      -2.635391      0.133693      2.172409
  C      -3.120004     -1.182251      2.338519
  C      -4.534709     -1.371902      2.421603
  O      -5.092696     -2.439261      2.748204
  C      -7.084236     -4.674350      3.840140
  C      -7.422601     -4.963923      5.166393
  C      -8.683717     -4.622673      5.666912
  C      -9.072183     -4.908773      7.070436
  O     -10.221817     -4.994586      7.457618
  C      -7.932905     -5.003569      8.118670
  O      -6.881943     -4.432634      8.088104
  F      -8.308594     -5.738117      9.183667
  C      -9.634047     -4.010553      4.827297
  C      -9.295329     -3.705298      3.519623
  C      -8.023103     -4.020444      3.011438
  C      -7.667696     -3.585141      1.635137
  O      -8.458938     -3.060612      0.870385
  C      -3.343346     -4.994548      6.748162
  C      -3.785916     -5.872125      7.753660
  C      -3.865006     -5.462757      9.084899
  C      -4.426171     -6.343627     10.143150
  O      -4.298587     -6.133831     11.334195
  C      -5.269181     -7.566301      9.700956
  O      -5.974523     -7.645056      8.738471
  F      -5.201425     -8.555682     10.613211
  C      -3.399877     -4.188640      9.473255
  C      -2.908847     -3.332912      8.509480
  C      -2.904897     -3.695338      7.144042
  C      -2.297137     -2.781309      6.200283
  O      -2.410077     -2.828243      4.964883
  H      -0.141973     -2.828089      1.945312
  H      -0.924819      1.397514      1.855519
  H      -3.348466      0.959725      2.210126
  H      -5.179011     -0.519662      2.132099
  H      -6.685164     -5.460920      5.794374
  H     -10.616079     -3.763256      5.230887
  H      -9.995767     -3.190888      2.860039
  H      -6.626342     -3.808550      1.313223
  H      -4.154286     -6.856228      7.473741
  H      -3.444670     -3.902768     10.523511
  H      -2.531805     -2.346863      8.788631
  H      -1.652156     -1.992679      6.635744
  N      -5.031768     -3.298116      5.210351
  H      -5.574128     -2.816041      5.929739
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.065427076264
  N      -2.714237     -3.609337      2.440242
  C      -2.055351     -4.629176      1.616149
  C      -2.119764     -5.969737      2.299440
  N      -3.470623     -6.161777      2.866797
  C      -4.486452     -6.387488      1.819297
  C      -5.851135     -6.193376      2.436523
  N      -5.802600     -5.052833      3.356527
  Mo     -4.142150     -4.151973      3.985848
  N      -3.361244     -5.379234      5.413744
  C      -2.831432     -6.716697      5.133342
  C      -3.469926     -7.245547      3.872068
  H      -3.023592     -7.408056      5.965499
  H      -1.733089     -6.651965      5.040046
  H      -4.508887     -7.527258      4.082955
  H      -2.941975     -8.134831      3.488745
  H      -6.602469     -6.034565      1.646847
  H      -6.187975     -7.085371      2.996581
  H      -4.331757     -5.640897      1.029363
  H      -4.379975     -7.390527      1.372181
  H      -1.001876     -4.398047      1.412906
  H      -2.550273     -4.658727      0.628037
  H      -1.402441     -5.986753      3.130253
  H      -1.868925     -6.793990      1.609592
  C      -2.247243     -2.324523      2.266396
  C      -0.888505     -2.034420      1.998977
  C      -0.429166     -0.727256      1.877880
  C       1.028815     -0.528261      1.676626
  O       1.850563     -1.423760      1.572966
  C       1.539601      0.914329      1.570568
  O       1.742693      1.538992      0.580392
  F       1.800095      1.417354      2.817936
  C      -1.304849      0.376573      1.960983
  C      -2.645617      0.128064      2.168845
  C      -3.125877     -1.189398      2.336346
  C      -4.540849     -1.384284      2.410686
  O      -5.098758     -2.455801      2.724817
  C      -7.089194     -4.672842      3.830376
  C      -7.433303     -4.960040      5.156109
  C      -8.690039     -4.603369      5.656780
  C      -9.074689     -4.878914      7.062604
  O     -10.220672     -4.877840      7.471779
  C      -7.931025     -5.037468      8.094976
  O      -6.870502     -4.484197      8.075187
  F      -8.312575     -5.801191      9.138114
  C      -9.632062     -3.976605      4.817975
  C      -9.290297     -3.679374      3.508986
  C      -8.021725     -4.011005      3.000412
  C      -7.663599     -3.582088      1.622377
  O      -8.440749     -3.018119      0.870417
  C      -3.351563     -4.994850      6.752563
  C      -3.792918     -5.870829      7.760970
  C      -3.869386     -5.459167      9.091633
  C      -4.418866     -6.341871     10.154582
  O      -4.321840     -6.105609     11.343740
  C      -5.213868     -7.597143      9.721826
  O      -5.925963     -7.706919      8.768203
  F      -5.072202     -8.591897     10.621071
  C      -3.408933     -4.181803      9.475885
  C      -2.917456     -3.328645      8.509981
  C      -2.911237     -3.695339      7.145376
  C      -2.297813     -2.783733      6.202336
  O      -2.404329     -2.830665      4.966764
  H      -0.139698     -2.823732      1.945697
  H      -0.939008      1.398675      1.850655
  H      -3.362570      0.951467      2.205453
  H      -5.185039     -0.531349      2.121713
  H      -6.700696     -5.463812      5.785380
  H     -10.609983     -3.713860      5.222979
  H      -9.984645     -3.156932      2.848647
  H      -6.613851     -3.782667      1.311912
  H      -4.160111     -6.856631      7.483193
  H      -3.452889     -3.893577     10.525994
  H      -2.539073     -2.341914      8.786765
  H      -1.653634     -1.995637      6.641289
  N      -5.029959     -3.295752      5.201987
  H      -5.569878     -2.828637      5.933796
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.065599636925
  N      -2.710177     -3.602152      2.446755
  C      -2.051957     -4.620744      1.621076
  C      -2.119385     -5.963189      2.299904
  N      -3.470550     -6.156044      2.865846
  C      -4.485770     -6.378313      1.817393
  C      -5.850123     -6.185736      2.436430
  N      -5.800431     -5.048452      3.359533
  Mo     -4.139118     -4.150108      3.988883
  N      -3.361981     -5.382799      5.413731
  C      -2.833844     -6.720132      5.131330
  C      -3.469544     -7.244246      3.866754
  H      -3.030671     -7.414034      5.960275
  H      -1.735009     -6.658219      5.042853
  H      -4.507967     -7.529368      4.075078
  H      -2.939165     -8.130062      3.479370
  H      -6.602666     -6.024522      1.648253
  H      -6.186367     -7.080031      2.993065
  H      -4.330407     -5.629716      1.029482
  H      -4.380090     -7.380276      1.368097
  H      -0.997403     -4.391149      1.420806
  H      -2.544835     -4.646354      0.631846
  H      -1.402422     -5.986557      3.130792
  H      -1.869663     -6.784099      1.605797
  C      -2.245397     -2.317569      2.270589
  C      -0.887892     -2.027956      1.999124
  C      -0.428410     -0.721008      1.875620
  C       1.029276     -0.522816      1.674003
  O       1.850338     -1.418863      1.570576
  C       1.539558      0.918924      1.560318
  O       1.714984      1.546707      0.566934
  F       1.847257      1.412496      2.799819
  C      -1.304198      0.382581      1.960553
  C      -2.644044      0.133999      2.172652
  C      -3.124567     -1.183117      2.342387
  C      -4.539378     -1.377410      2.418792
  O      -5.097621     -2.448635      2.733524
  C      -7.088790     -4.672912      3.834069
  C      -7.432038     -4.947279      5.163159
  C      -8.691055     -4.588903      5.659727
  C      -9.074447     -4.840741      7.070476
  O     -10.220950     -4.843806      7.479065
  C      -7.935899     -4.993279      8.106173
  O      -6.890655     -4.411064      8.106683
  F      -8.298659     -5.798429      9.125117
  C      -9.636333     -3.979449      4.812428
  C      -9.296976     -3.700323      3.499546
  C      -8.026912     -4.031286      2.995432
  C      -7.678352     -3.635527      1.605375
  O      -8.456701     -3.077778      0.850494
  C      -3.349480     -5.002510      6.754072
  C      -3.792623     -5.879929      7.760408
  C      -3.867787     -5.470772      9.091682
  C      -4.420480     -6.354567     10.151883
  O      -4.353408     -6.102722     11.340383
  C      -5.211970     -7.607544      9.714551
  O      -5.933730     -7.711281      8.767588
  F      -5.066091     -8.605832     10.610437
  C      -3.405738     -4.195145      9.478764
  C      -2.911479     -3.341354      8.515237
  C      -2.905332     -3.705411      7.149914
  C      -2.287859     -2.793148      6.209838
  O      -2.392871     -2.835608      4.974176
  H      -0.139368     -2.817294      1.944746
  H      -0.938620      1.404154      1.847241
  H      -3.360988      0.957006      2.210629
  H      -5.183528     -0.524293      2.130909
  H      -6.697491     -5.439624      5.798549
  H     -10.615518     -3.716502      5.213503
  H      -9.996260     -3.196081      2.830756
  H      -6.630005     -3.839901      1.294070
  H      -4.166015     -6.862382      7.479993
  H      -3.451078     -3.908789     10.529039
  H      -2.531875     -2.355967      8.793943
  H      -1.640038     -2.010020      6.652140
  N      -5.024860     -3.295539      5.209479
  H      -5.563185     -2.845636      5.952969
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.065831980408
  N      -2.707558     -3.601646      2.449932
  C      -2.047405     -4.620980      1.627175
  C      -2.117106     -5.963159      2.306508
  N      -3.469275     -6.157218      2.869528
  C      -4.483076     -6.380021      1.820087
  C      -5.848061     -6.188130      2.439102
  N      -5.798647     -5.050533      3.362055
  Mo     -4.138579     -4.152265      3.989137
  N      -3.366904     -5.384398      5.415465
  C      -2.838007     -6.721979      5.136645
  C      -3.468325     -7.246312      3.869550
  H      -3.040173     -7.415766      5.964251
  H      -1.738697     -6.661507      5.054683
  H      -4.506193     -7.535422      4.074465
  H      -2.933848     -8.129281      3.481875
  H      -6.601184     -6.028504      1.651497
  H      -6.183068     -7.082939      2.995432
  H      -4.326900     -5.631947      1.031907
  H      -4.377115     -7.382298      1.371979
  H      -0.991728     -4.392415      1.430978
  H      -2.536327     -4.647025      0.636092
  H      -1.402051     -5.988263      3.138897
  H      -1.865579     -6.782956      1.611836
  C      -2.246612     -2.316724      2.269512
  C      -0.890236     -2.025795      1.996087
  C      -0.432582     -0.718520      1.868218
  C       1.024587     -0.519488      1.666195
  O       1.846123     -1.415313      1.564947
  C       1.533537      0.921834      1.546310
  O       1.671840      1.556441      0.551356
  F       1.907866      1.397583      2.773303
  C      -1.310249      0.383596      1.952009
  C      -2.649285      0.132985      2.165879
  C      -3.128260     -1.184271      2.338738
  C      -4.543210     -1.380006      2.413616
  O      -5.100534     -2.450290      2.732221
  C      -7.087187     -4.673484      3.835702
  C      -7.434386     -4.953101      5.162097
  C      -8.692599     -4.590137      5.657946
  C      -9.075196     -4.838401      7.069103
  O     -10.219912     -4.820063      7.483416
  C      -7.937669     -4.996164      8.102139
  O      -6.903910     -4.393796      8.117599
  F      -8.283658     -5.836636      9.098351
  C      -9.634392     -3.975454      4.811234
  C      -9.290447     -3.690663      3.501188
  C      -8.019370     -4.020305      2.999440
  C      -7.662920     -3.606389      1.616737
  O      -8.439297     -3.045367      0.862704
  C      -3.354945     -5.003749      6.755832
  C      -3.800454     -5.880417      7.761652
  C      -3.881285     -5.468892      9.091618
  C      -4.440664     -6.351299     10.149971
  O      -4.395983     -6.088694     11.337504
  C      -5.192183     -7.626598      9.713066
  O      -5.914940     -7.750842      8.769645
  F      -5.007520     -8.622849     10.605376
  C      -3.422102     -4.192505      9.478638
  C      -2.922773     -3.340521      8.516129
  C      -2.910790     -3.706889      7.151497
  C      -2.285335     -2.797297      6.212968
  O      -2.384928     -2.840038      4.977038
  H      -0.140681     -2.813995      1.943340
  H      -0.946571      1.404982      1.834145
  H      -3.367655      0.954435      2.201942
  H      -5.188170     -0.529199      2.121418
  H      -6.704260     -5.452605      5.796523
  H     -10.612750     -3.709410      5.211409
  H      -9.985603     -3.179258      2.833986
  H      -6.614123     -3.808625      1.306894
  H      -4.176458     -6.861421      7.481008
  H      -3.474087     -3.904133     10.527706
  H      -2.545073     -2.354712      8.794583
  H      -1.635796     -2.017298      6.657988
  N      -5.023943     -3.296161      5.210618
  H      -5.562245     -2.865547      5.965260
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.066107594060
  N      -2.708145     -3.601099      2.452445
  C      -2.044834     -4.620674      1.632412
  C      -2.113502     -5.962552      2.313279
  N      -3.466258     -6.161605      2.873959
  C      -4.479570     -6.385436      1.824069
  C      -5.845028     -6.195908      2.443716
  N      -5.795948     -5.058919      3.368439
  Mo     -4.138190     -4.159164      3.990327
  N      -3.373722     -5.390733      5.417754
  C      -2.841039     -6.728021      5.142907
  C      -3.463236     -7.252675      3.872211
  H      -3.049054     -7.422272      5.968686
  H      -1.741143     -6.667120      5.068974
  H      -4.499917     -7.549457      4.071950
  H      -2.921415     -8.130562      3.483222
  H      -6.599183     -6.036317      1.657219
  H      -6.178248     -7.092098      2.998931
  H      -4.323548     -5.637511      1.035758
  H      -4.372681     -7.388010      1.376811
  H      -0.988417     -4.391647      1.440135
  H      -2.529778     -4.649175      0.639492
  H      -1.400160     -5.987025      3.147225
  H      -1.858010     -6.781077      1.618321
  C      -2.252724     -2.313837      2.270623
  C      -0.897754     -2.018349      1.995644
  C      -0.444212     -0.709545      1.865377
  C       1.012046     -0.507735      1.659640
  O       1.833665     -1.402912      1.550606
  C       1.520085      0.933394      1.535103
  O       1.572011      1.592268      0.546894
  F       2.019610      1.368968      2.730307
  C      -1.325540      0.389547      1.951756
  C      -2.663551      0.133843      2.167275
  C      -3.138685     -1.184822      2.340178
  C      -4.554223     -1.383723      2.414061
  O      -5.108695     -2.453359      2.738468
  C      -7.085611     -4.674678      3.834677
  C      -7.438354     -4.948104      5.159976
  C      -8.692696     -4.567711      5.652525
  C      -9.071558     -4.797791      7.067040
  O     -10.208519     -4.720971      7.497298
  C      -7.931515     -4.998861      8.086801
  O      -6.890954     -4.408792      8.107078
  F      -8.284118     -5.852994      9.069112
  C      -9.626466     -3.945061      4.803307
  C      -9.277509     -3.669893      3.492322
  C      -8.008630     -4.013398      2.994262
  C      -7.643655     -3.600828      1.613019
  O      -8.415397     -3.038965      0.854518
  C      -3.361840     -5.009395      6.758411
  C      -3.809055     -5.885876      7.763865
  C      -3.895694     -5.472013      9.093013
  C      -4.462389     -6.353172     10.149965
  O      -4.454935     -6.072273     11.334174
  C      -5.162310     -7.658151      9.718503
  O      -5.887141     -7.810898      8.781494
  F      -4.931034     -8.645552     10.610772
  C      -3.439805     -4.194740      9.480314
  C      -2.935017     -3.344448      8.518611
  C      -2.917190     -3.713056      7.154609
  C      -2.280252     -2.807127      6.217951
  O      -2.373092     -2.850489      4.981787
  H      -0.145761     -2.804215      1.942510
  H      -0.965831      1.411884      1.830072
  H      -3.385063      0.952711      2.203335
  H      -5.201934     -0.537074      2.115933
  H      -6.714847     -5.453085      5.798421
  H     -10.601941     -3.665251      5.201372
  H      -9.965999     -3.153005      2.822199
  H      -6.599368     -3.821783      1.301290
  H      -4.185823     -6.866458      7.483173
  H      -3.498479     -3.904474     10.528574
  H      -2.558058     -2.358281      8.797115
  H      -1.627303     -2.031902      6.666477
  N      -5.020996     -3.304625      5.214297
  H      -5.559952     -2.910316      5.988531
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.066307772291
  N      -2.711452     -3.600761      2.450556
  C      -2.045746     -4.620607      1.633099
  C      -2.110933     -5.961486      2.316895
  N      -3.463421     -6.164749      2.877395
  C      -4.477410     -6.389862      1.828011
  C      -5.842540     -6.202793      2.449020
  N      -5.793882     -5.065300      3.373585
  Mo     -4.136594     -4.164799      3.990303
  N      -3.378069     -5.396441      5.419628
  C      -2.841319     -6.732722      5.146636
  C      -3.458042     -7.257610      3.873723
  H      -3.051924     -7.427308      5.971485
  H      -1.741284     -6.669729      5.076662
  H      -4.493750     -7.560304      4.069345
  H      -2.910801     -8.131514      3.483380
  H      -6.597744     -6.044020      1.663562
  H      -6.173495     -7.099168      3.005234
  H      -4.323023     -5.641805      1.039544
  H      -4.368816     -7.392437      1.381191
  H      -0.989496     -4.389994      1.441827
  H      -2.529374     -4.653135      0.639744
  H      -1.398305     -5.982366      3.151613
  H      -1.852575     -6.780533      1.623617
  C      -2.258839     -2.312213      2.269160
  C      -0.904273     -2.012720      1.995710
  C      -0.454685     -0.702718      1.862994
  C       1.001995     -0.498278      1.663066
  O       1.826166     -1.392418      1.563208
  C       1.509477      0.942452      1.533468
  O       1.480753      1.623856      0.558974
  F       2.108164      1.348553      2.690699
  C      -1.339490      0.393861      1.947036
  C      -2.676819      0.134038      2.162324
  C      -3.147851     -1.185725      2.337401
  C      -4.563377     -1.387074      2.414212
  O      -5.115343     -2.455321      2.745779
  C      -7.083464     -4.674069      3.834326
  C      -7.439622     -4.939787      5.159570
  C      -8.691210     -4.546841      5.649194
  C      -9.068963     -4.761421      7.066126
  O     -10.200782     -4.655064      7.503929
  C      -7.929387     -4.986692      8.080599
  O      -6.887505     -4.398943      8.109332
  F      -8.282183     -5.857748      9.047287
  C      -9.620219     -3.922765      4.796235
  C      -9.268562     -3.657645      3.483635
  C      -8.001138     -4.010900      2.989064
  C      -7.631461     -3.603600      1.607165
  O      -8.398912     -3.038803      0.846593
  C      -3.365364     -5.014953      6.760237
  C      -3.814499     -5.890887      7.765058
  C      -3.902599     -5.476909      9.094186
  C      -4.478561     -6.355553     10.148315
  O      -4.506779     -6.061008     11.328956
  C      -5.144567     -7.678672      9.718604
  O      -5.864604     -7.849960      8.781047
  F      -4.892242     -8.658832     10.613340
  C      -3.445717     -4.200439      9.482425
  C      -2.936498     -3.351674      8.521310
  C      -2.917416     -3.720258      7.157379
  C      -2.272721     -2.817301      6.221822
  O      -2.361671     -2.860635      4.985654
  H      -0.150047     -2.796523      1.944994
  H      -0.983300      1.416838      1.822733
  H      -3.400786      0.950795      2.196890
  H      -5.213257     -0.543272      2.112704
  H      -6.720517     -5.447131      5.801179
  H     -10.593872     -3.633652      5.192149
  H      -9.953080     -3.140020      2.809972
  H      -6.588834     -3.832915      1.295997
  H      -4.192050     -6.871241      7.484166
  H      -3.506314     -3.909905     10.530534
  H      -2.556085     -2.367031      8.800558
  H      -1.616570     -2.046211      6.672853
  N      -5.015104     -3.310219      5.217618
  H      -5.554501     -2.951436      6.009056
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.066567195870
  N      -2.718615     -3.598610      2.444590
  C      -2.049518     -4.617608      1.629732
  C      -2.107344     -5.956755      2.318505
  N      -3.459075     -6.165651      2.879934
  C      -4.474252     -6.391792      1.831055
  C      -5.838811     -6.208055      2.453150
  N      -5.791478     -5.069568      3.377077
  Mo     -4.134104     -4.169451      3.989058
  N      -3.383249     -5.401326      5.421576
  C      -2.840000     -6.735548      5.148952
  C      -3.451190     -7.260594      3.874021
  H      -3.050251     -7.430729      5.973360
  H      -1.740211     -6.667171      5.080436
  H      -4.486090     -7.568792      4.065031
  H      -2.898896     -8.130934      3.482718
  H      -6.594649     -6.050104      1.668304
  H      -6.167265     -7.103920      3.011545
  H      -4.322430     -5.642736      1.043125
  H      -4.362778     -7.393721      1.383439
  H      -0.994442     -4.382591      1.437045
  H      -2.533843     -4.656588      0.636992
  H      -1.395268     -5.969211      3.153987
  H      -1.844917     -6.778086      1.629584
  C      -2.265873     -2.309135      2.269024
  C      -0.910923     -2.006325      2.000140
  C      -0.464081     -0.695275      1.868070
  C       0.994205     -0.490819      1.678398
  O       1.817439     -1.386237      1.579946
  C       1.503637      0.947249      1.527578
  O       1.371616      1.649913      0.575848
  F       2.232074      1.322763      2.615353
  C      -1.351629      0.399593      1.949812
  C      -2.689075      0.136378      2.162127
  C      -3.156637     -1.184481      2.336249
  C      -4.572234     -1.387812      2.417159
  O      -5.121453     -2.454449      2.756599
  C      -7.080650     -4.672447      3.832991
  C      -7.437695     -4.928694      5.159287
  C      -8.687313     -4.527345      5.646662
  C      -9.064171     -4.729116      7.065505
  O     -10.192671     -4.608830      7.507565
  C      -7.922864     -4.964832      8.077325
  O      -6.879464     -4.379188      8.107252
  F      -8.274784     -5.840795      9.038769
  C      -9.614524     -3.906375      4.789680
  C      -9.262962     -3.652850      3.474275
  C      -7.996833     -4.013780      2.982139
  C      -7.626671     -3.617892      1.596712
  O      -8.391430     -3.052159      0.834283
  C      -3.370441     -5.020404      6.762225
  C      -3.823493     -5.895521      7.765567
  C      -3.912392     -5.482696      9.095302
  C      -4.498859     -6.357234     10.146320
  O      -4.554988     -6.054199     11.323775
  C      -5.137346     -7.696227      9.719439
  O      -5.847038     -7.885022      8.776818
  F      -4.873972     -8.668295     10.618878
  C      -3.451387     -4.208278      9.485445
  C      -2.936520     -3.361215      8.525496
  C      -2.917094     -3.728355      7.161424
  C      -2.264182     -2.829164      6.227088
  O      -2.349331     -2.872839      4.991067
  H      -0.155403     -2.789101      1.951409
  H      -0.998476      1.423152      1.825709
  H      -3.414627      0.951787      2.195382
  H      -5.223998     -0.545811      2.114316
  H      -6.720172     -5.434859      5.803666
  H     -10.587093     -3.611174      5.183956
  H      -9.946266     -3.138818      2.796574
  H      -6.585093     -3.853058      1.285836
  H      -4.201403     -6.875676      7.483976
  H      -3.512157     -3.918272     10.533784
  H      -2.549895     -2.379437      8.806614
  H      -1.605015     -2.062045      6.680700
  N      -5.006687     -3.313267      5.220606
  H      -5.548116     -2.997926      6.029542
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.066772436037
  N      -2.729669     -3.596985      2.434713
  C      -2.056384     -4.614323      1.622264
  C      -2.104357     -5.951150      2.317149
  N      -3.454871     -6.166040      2.880770
  C      -4.471588     -6.393730      1.832649
  C      -5.835486     -6.214107      2.455774
  N      -5.790439     -5.073752      3.377944
  Mo     -4.131934     -4.175001      3.985939
  N      -3.386587     -5.405595      5.422938
  C      -2.835999     -6.737070      5.148841
  C      -3.443878     -7.262661      3.873152
  H      -3.041913     -7.433045      5.973648
  H      -1.736857     -6.661024      5.078127
  H      -4.478156     -7.574583      4.061384
  H      -2.888452     -8.130858      3.481393
  H      -6.591625     -6.058127      1.670909
  H      -6.161183     -7.108962      3.017271
  H      -4.323379     -5.643044      1.045671
  H      -4.356297     -7.394427      1.383194
  H      -1.003441     -4.372970      1.425710
  H      -2.543263     -4.660937      0.631055
  H      -1.392438     -5.952113      3.153018
  H      -1.837537     -6.776008      1.634371
  C      -2.275952     -2.306563      2.267622
  C      -0.920696     -2.000332      2.003816
  C      -0.476191     -0.688192      1.873788
  C       0.983770     -0.486330      1.689376
  O       1.806810     -1.384448      1.614491
  C       1.502561      0.948507      1.535458
  O       1.283844      1.681781      0.622275
  F       2.353599      1.275630      2.542962
  C      -1.366155      0.405097      1.956091
  C      -2.704017      0.138389      2.164670
  C      -3.168227     -1.183748      2.334946
  C      -4.583811     -1.390135      2.419438
  O      -5.129388     -2.456671      2.763313
  C      -7.078808     -4.671569      3.829699
  C      -7.435954     -4.918309      5.157541
  C      -8.684647     -4.512666      5.642850
  C      -9.060572     -4.704123      7.063121
  O     -10.188920     -4.589279      7.505658
  C      -7.914260     -4.931794      8.074428
  O      -6.870853     -4.345170      8.097011
  F      -8.262209     -5.799351      9.043756
  C      -9.612053     -3.897767      4.781549
  C      -9.261092     -3.653955      3.463714
  C      -7.995177     -4.019192      2.973987
  C      -7.624519     -3.632424      1.585923
  O      -8.387819     -3.068704      0.820686
  C      -3.372852     -5.025371      6.763635
  C      -3.828277     -5.899984      7.765981
  C      -3.915103     -5.489028      9.096768
  C      -4.504514     -6.360174     10.147406
  O      -4.581677     -6.048783     11.321422
  C      -5.135815     -7.705760      9.723630
  O      -5.836006     -7.902816      8.774878
  F      -4.882888     -8.670459     10.632248
  C      -3.450055     -4.216046      9.487749
  C      -2.932065     -3.370199      8.528323
  C      -2.913919     -3.735787      7.164172
  C      -2.255242     -2.840613      6.229973
  O      -2.337537     -2.885873      4.994339
  H      -0.164353     -2.782445      1.954807
  H      -1.016190      1.429431      1.834502
  H      -3.430768      0.952749      2.197885
  H      -5.237381     -0.548781      2.118032
  H      -6.717872     -5.420734      5.804318
  H     -10.584174     -3.598967      5.174463
  H      -9.944050     -3.144158      2.782428
  H      -6.581441     -3.866387      1.278083
  H      -4.206257     -6.880199      7.484091
  H      -3.508413     -3.926671     10.536499
  H      -2.539527     -2.391063      8.810929
  H      -1.594215     -2.075730      6.685136
  N      -4.996690     -3.313471      5.221057
  H      -5.541332     -3.041287      6.044072
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.066926158822
  N      -2.735098     -3.594637      2.431297
  C      -2.057052     -4.610502      1.621309
  C      -2.101277     -5.946237      2.318506
  N      -3.452463     -6.164582      2.880490
  C      -4.468187     -6.391996      1.830570
  C      -5.832753     -6.216059      2.452715
  N      -5.790574     -5.074883      3.374026
  Mo     -4.130776     -4.179596      3.983333
  N      -3.391259     -5.410027      5.424457
  C      -2.836405     -6.739517      5.148164
  C      -3.441212     -7.263659      3.870583
  H      -3.039899     -7.437391      5.971999
  H      -1.737544     -6.658856      5.077297
  H      -4.475534     -7.577098      4.056175
  H      -2.884301     -8.130598      3.478292
  H      -6.588163     -6.061959      1.666707
  H      -6.157099     -7.111105      3.014657
  H      -4.321096     -5.638938      1.045679
  H      -4.349790     -7.391046      1.378373
  H      -1.005182     -4.365366      1.424140
  H      -2.543591     -4.660528      0.629975
  H      -1.391350     -5.941478      3.156148
  H      -1.830693     -6.772709      1.639338
  C      -2.281243     -2.303107      2.271247
  C      -0.925300     -1.994106      2.015911
  C      -0.481624     -0.680967      1.889613
  C       0.980858     -0.482114      1.717626
  O       1.800457     -1.384339      1.653817
  C       1.502382      0.947269      1.521550
  O       1.206796      1.685823      0.633502
  F       2.445059      1.262591      2.444350
  C      -1.374308      0.410459      1.968533
  C      -2.712835      0.140775      2.171403
  C      -3.175426     -1.182074      2.337403
  C      -4.591126     -1.391464      2.420560
  O      -5.134435     -2.459453      2.762385
  C      -7.078880     -4.672160      3.824060
  C      -7.435429     -4.914197      5.153139
  C      -8.683934     -4.508497      5.638361
  C      -9.055427     -4.692428      7.060546
  O     -10.184292     -4.590971      7.504205
  C      -7.901070     -4.890315      8.070591
  O      -6.862217     -4.295012      8.077008
  F      -8.234598     -5.744957      9.056269
  C      -9.613564     -3.899682      4.774853
  C      -9.263797     -3.660294      3.455892
  C      -7.997075     -4.024556      2.966948
  C      -7.627085     -3.641134      1.577920
  O      -8.391839     -3.082923      0.810103
  C      -3.377072     -5.031199      6.765770
  C      -3.835474     -5.905770      7.766885
  C      -3.919307     -5.496797      9.098598
  C      -4.507313     -6.366265     10.150271
  O      -4.582889     -6.053769     11.324199
  C      -5.140808     -7.712119      9.729210
  O      -5.841522     -7.910654      8.780910
  F      -4.890344     -8.674305     10.640419
  C      -3.449935     -4.225327      9.490406
  C      -2.929626     -3.380038      8.532062
  C      -2.912584     -3.744109      7.167683
  C      -2.248496     -2.852316      6.234415
  O      -2.326906     -2.898633      4.999044
  H      -0.167820     -2.775294      1.970216
  H      -1.026332      1.435425      1.850559
  H      -3.440640      0.954269      2.203288
  H      -5.245173     -0.549602      2.121157
  H      -6.715510     -5.413212      5.800550
  H     -10.585548     -3.600205      5.167675
  H      -9.947752     -3.153780      2.773178
  H      -6.581675     -3.869257      1.273126
  H      -4.216880     -6.884449      7.483751
  H      -3.506350     -3.936692     10.539460
  H      -2.533232     -2.402802      8.816060
  H      -1.585985     -2.089627      6.691682
  N      -4.989705     -3.311238      5.219740
  H      -5.538951     -3.072068      6.050541
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067103876217
  N      -2.741832     -3.589840      2.426273
  C      -2.057390     -4.603103      1.618476
  C      -2.098240     -5.938083      2.316808
  N      -3.450995     -6.159883      2.875413
  C      -4.464042     -6.386631      1.821834
  C      -5.830404     -6.215054      2.440971
  N      -5.793066     -5.072920      3.360968
  Mo     -4.131621     -4.183007      3.976820
  N      -3.398080     -5.413027      5.423298
  C      -2.838784     -6.739925      5.143145
  C      -3.440625     -7.261860      3.863068
  H      -3.038045     -7.440836      5.965600
  H      -1.740222     -6.653944      5.071585
  H      -4.475503     -7.575061      4.046442
  H      -2.883526     -8.128596      3.470823
  H      -6.583973     -6.063950      1.652312
  H      -6.153893     -7.110825      3.002296
  H      -4.317217     -5.630303      1.040058
  H      -4.341880     -7.383371      1.365694
  H      -1.007018     -4.352761      1.420081
  H      -2.543737     -4.655445      0.626926
  H      -1.391304     -5.927889      3.157021
  H      -1.822944     -6.765840      1.641284
  C      -2.286829     -2.297003      2.276073
  C      -0.929460     -1.986769      2.034385
  C      -0.483809     -0.672997      1.913757
  C       0.982750     -0.481830      1.758332
  O       1.797852     -1.390162      1.741595
  C       1.513996      0.938937      1.518160
  O       1.169904      1.676814      0.646014
  F       2.525437      1.242136      2.365421
  C      -1.378793      0.416954      1.987436
  C      -2.718796      0.145524      2.181053
  C      -3.182299     -1.177305      2.339829
  C      -4.598154     -1.389631      2.418582
  O      -5.139281     -2.460652      2.753319
  C      -7.081815     -4.677360      3.813974
  C      -7.430043     -4.914506      5.146942
  C      -8.678779     -4.517504      5.637811
  C      -9.036574     -4.695185      7.064379
  O     -10.167772     -4.645641      7.509413
  C      -7.864870     -4.806218      8.070567
  O      -6.836333     -4.194683      8.028891
  F      -8.168553     -5.608527      9.109137
  C      -9.619601     -3.923858      4.775205
  C      -9.278897     -3.688464      3.453285
  C      -8.011079     -4.043490      2.959278
  C      -7.651866     -3.667719      1.565859
  O      -8.425955     -3.125335      0.795835
  C      -3.384196     -5.036278      6.765617
  C      -3.846852     -5.911050      7.764970
  C      -3.923547     -5.505602      9.098340
  C      -4.501987     -6.375794     10.153641
  O      -4.530095     -6.080824     11.334283
  C      -5.170070     -7.704879      9.732199
  O      -5.881008     -7.885264      8.787775
  F      -4.930784     -8.675721     10.636407
  C      -3.446480     -4.236736      9.491076
  C      -2.926177     -3.390811      8.533990
  C      -2.912373     -3.752432      7.169007
  C      -2.243336     -2.864877      6.236381
  O      -2.317780     -2.913481      5.001305
  H      -0.171646     -2.768031      1.994707
  H      -1.031462      1.442378      1.876267
  H      -3.446561      0.959239      2.211285
  H      -5.251762     -0.545644      2.123581
  H      -6.701701     -5.404704      5.791767
  H     -10.592096     -3.630818      5.171842
  H      -9.971201     -3.192082      2.771499
  H      -6.603080     -3.881786      1.261921
  H      -4.234012     -6.887044      7.479538
  H      -3.497597     -3.950049     10.540943
  H      -2.525874     -2.415555      8.819640
  H      -1.579724     -2.103501      6.695053
  N      -4.985432     -3.304331      5.212479
  H      -5.544290     -3.094128      6.045639
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067242909331
  N      -2.739003     -3.589816      2.433893
  C      -2.048734     -4.600923      1.627758
  C      -2.093378     -5.937336      2.322646
  N      -3.449001     -6.160491      2.875109
  C      -4.457629     -6.386641      1.816783
  C      -5.827087     -6.218468      2.431656
  N      -5.794025     -5.077185      3.352657
  Mo     -4.131544     -4.191716      3.975300
  N      -3.401246     -5.420426      5.425130
  C      -2.842513     -6.746909      5.143953
  C      -3.440729     -7.265414      3.860348
  H      -3.044819     -7.450739      5.963351
  H      -1.743383     -6.662664      5.077570
  H      -4.476055     -7.578553      4.041378
  H      -2.882960     -8.131020      3.466993
  H      -6.578315     -6.069465      1.640342
  H      -6.150663     -7.116626      2.989171
  H      -4.308777     -5.627829      1.037741
  H      -4.332616     -7.381930      1.358528
  H      -0.997541     -4.349111      1.435021
  H      -2.529661     -4.650590      0.633346
  H      -1.390022     -5.931073      3.165844
  H      -1.815410     -6.762847      1.645498
  C      -2.289567     -2.294529      2.284655
  C      -0.933137     -1.980670      2.047464
  C      -0.489645     -0.665353      1.927683
  C       0.977785     -0.472513      1.777952
  O       1.794472     -1.379177      1.793663
  C       1.501518      0.943482      1.491590
  O       1.120189      1.670079      0.625297
  F       2.554596      1.252601      2.282958
  C      -1.388820      0.420821      2.000212
  C      -2.728205      0.145010      2.191908
  C      -3.189922     -1.178667      2.346601
  C      -4.605781     -1.396394      2.415199
  O      -5.144534     -2.472182      2.737081
  C      -7.082914     -4.682848      3.805286
  C      -7.428572     -4.916022      5.139983
  C      -8.673595     -4.512894      5.634783
  C      -9.020187     -4.679563      7.065359
  O     -10.150014     -4.647961      7.515636
  C      -7.839330     -4.748991      8.064039
  O      -6.814997     -4.133177      7.995252
  F      -8.129655     -5.519257      9.131230
  C      -9.616880     -3.921435      4.773309
  C      -9.279303     -3.690216      3.450223
  C      -8.012774     -4.046421      2.953390
  C      -7.653753     -3.665285      1.561666
  O      -8.432036     -3.132899      0.788682
  C      -3.389480     -5.044882      6.768019
  C      -3.852693     -5.921541      7.765860
  C      -3.927580     -5.518111      9.099818
  C      -4.490219     -6.396416     10.157927
  O      -4.499579     -6.106740     11.340333
  C      -5.181205     -7.711013      9.733823
  O      -5.907109     -7.874640      8.798493
  F      -4.944697     -8.690163     10.631015
  C      -3.454432     -4.247744      9.492835
  C      -2.935846     -3.399467      8.537052
  C      -2.917990     -3.761438      7.171961
  C      -2.241409     -2.876304      6.241783
  O      -2.307860     -2.927203      5.006510
  H      -0.172827     -2.759626      2.011102
  H      -1.044143      1.447438      1.890537
  H      -3.458244      0.956776      2.221738
  H      -5.259875     -0.551991      2.122110
  H      -6.700388     -5.409202      5.782770
  H     -10.586999     -3.623967      5.172403
  H      -9.972127     -3.192401      2.770012
  H      -6.602651     -3.870726      1.260342
  H      -4.240241     -6.896766      7.478174
  H      -3.505892     -3.962329     10.542962
  H      -2.539270     -2.422985      8.823468
  H      -1.578700     -2.115950      6.703809
  N      -4.983321     -3.304547      5.207106
  H      -5.550130     -3.112262      6.039800
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067339107751
  N      -2.729857     -3.590434      2.448158
  C      -2.038155     -4.599645      1.639858
  C      -2.089114     -5.939593      2.327426
  N      -3.446747     -6.162450      2.875506
  C      -4.452146     -6.386637      1.813729
  C      -5.823789     -6.219668      2.425835
  N      -5.792003     -5.081936      3.351007
  Mo     -4.128207     -4.199496      3.977998
  N      -3.398232     -5.429076      5.426488
  C      -2.844477     -6.757048      5.144895
  C      -3.440510     -7.270572      3.857828
  H      -3.054402     -7.463335      5.960357
  H      -1.744365     -6.679870      5.085588
  H      -4.476129     -7.583784      4.036972
  H      -2.882218     -8.134299      3.461376
  H      -6.573542     -6.068916      1.633452
  H      -6.148350     -7.121125      2.977545
  H      -4.300388     -5.626238      1.036692
  H      -4.326716     -7.381428      1.354724
  H      -0.985205     -4.349327      1.454396
  H      -2.513632     -4.642746      0.642580
  H      -1.387200     -5.943838      3.171739
  H      -1.812253     -6.760272      1.643866
  C      -2.287500     -2.292733      2.294740
  C      -0.932966     -1.975794      2.053699
  C      -0.492740     -0.659237      1.931129
  C       0.973136     -0.459971      1.774528
  O       1.796449     -1.359410      1.813448
  C       1.480682      0.956837      1.461129
  O       1.089557      1.666612      0.585994
  F       2.535978      1.286807      2.242913
  C      -1.395081      0.423745      2.007418
  C      -2.732652      0.144388      2.204069
  C      -3.192284     -1.180235      2.358089
  C      -4.608003     -1.401621      2.418238
  O      -5.145443     -2.481518      2.727922
  C      -7.080950     -4.687451      3.803579
  C      -7.423924     -4.913262      5.140355
  C      -8.665371     -4.500933      5.637047
  C      -9.003536     -4.652993      7.071322
  O     -10.131264     -4.619653      7.527231
  C      -7.817448     -4.703214      8.063323
  O      -6.789680     -4.096237      7.972956
  F      -8.104481     -5.447916      9.149879
  C      -9.609561     -3.911523      4.775598
  C      -9.275533     -3.690857      3.450019
  C      -8.011557     -4.052566      2.951175
  C      -7.655702     -3.677985      1.556891
  O      -8.437838     -3.155387      0.780944
  C      -3.389664     -5.054655      6.769891
  C      -3.857078     -5.931627      7.765753
  C      -3.937373     -5.527621      9.099090
  C      -4.499830     -6.411153     10.155112
  O      -4.484364     -6.136361     11.340952
  C      -5.202371     -7.715317      9.723955
  O      -5.939999     -7.863969      8.796169
  F      -4.955032     -8.707914     10.605326
  C      -3.467673     -4.256942      9.493867
  C      -2.946356     -3.407721      8.540140
  C      -2.921220     -3.770762      7.175109
  C      -2.237674     -2.885759      6.248291
  O      -2.297679     -2.936997      5.012567
  H      -0.170299     -2.752338      2.016527
  H      -1.052997      1.451375      1.895707
  H      -3.464959      0.954114      2.236253
  H      -5.262953     -0.557454      2.126315
  H      -6.697199     -5.408107      5.783620
  H     -10.577239     -3.607578      5.175696
  H      -9.969441     -3.195509      2.769030
  H      -6.604877     -3.882802      1.255112
  H      -4.245006     -6.905794      7.475357
  H      -3.524875     -3.971779     10.543761
  H      -2.554559     -2.429656      8.827468
  H      -1.575688     -2.126952      6.713668
  N      -4.980755     -3.310603      5.207923
  H      -5.552574     -3.122707      6.038572
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067390239361
  N      -2.727347     -3.591001      2.453669
  C      -2.036292     -4.598898      1.642939
  C      -2.086571     -5.940732      2.327687
  N      -3.443581     -6.165257      2.876349
  C      -4.449286     -6.389420      1.814981
  C      -5.820679     -6.222863      2.427685
  N      -5.788804     -5.086521      3.354659
  Mo     -4.124359     -4.203735      3.980467
  N      -3.392972     -5.433895      5.426552
  C      -2.840755     -6.762312      5.144996
  C      -3.436544     -7.274409      3.857355
  H      -3.053782     -7.468797      5.959507
  H      -1.740447     -6.687594      5.087525
  H      -4.471918     -7.588707      4.035797
  H      -2.877354     -8.136672      3.458970
  H      -6.570636     -6.070983      1.635913
  H      -6.144644     -7.125096      2.978423
  H      -4.297764     -5.629181      1.037743
  H      -4.323712     -7.384544      1.356802
  H      -0.983117     -4.348295      1.459460
  H      -2.510978     -4.640297      0.645358
  H      -1.383795     -5.947953      3.171222
  H      -1.810533     -6.759265      1.641230
  C      -2.288038     -2.292289      2.298783
  C      -0.934470     -1.973135      2.054193
  C      -0.496789     -0.655989      1.931026
  C       0.967877     -0.452953      1.768299
  O       1.794430     -1.348793      1.810365
  C       1.468184      0.965375      1.447832
  O       1.073115      1.670172      0.570894
  F       2.523267      1.303153      2.227657
  C      -1.400436      0.425789      2.012044
  C      -2.736933      0.144313      2.211597
  C      -3.194391     -1.181351      2.364623
  C      -4.610013     -1.404164      2.422650
  O      -5.146613     -2.484942      2.730092
  C      -7.077142     -4.689501      3.806306
  C      -7.418917     -4.910023      5.143767
  C      -8.659925     -4.495124      5.639200
  C      -8.996091     -4.638588      7.074772
  O     -10.123332     -4.612177      7.531825
  C      -7.806549     -4.672360      8.064062
  O      -6.777161     -4.070334      7.958314
  F      -8.093348     -5.391828      9.166741
  C      -9.604983     -3.909873      4.776453
  C      -9.271960     -3.694963      3.449422
  C      -8.008278     -4.057751      2.951433
  C      -7.652836     -3.684690      1.556401
  O      -8.436917     -3.168066      0.778637
  C      -3.386060     -5.060298      6.769932
  C      -3.855348     -5.937663      7.764218
  C      -3.939054     -5.534260      9.097521
  C      -4.505625     -6.420424     10.149707
  O      -4.487026     -6.153462     11.337010
  C      -5.225825     -7.712415      9.708991
  O      -5.962213     -7.844458      8.777597
  F      -4.998122     -8.713933     10.585673
  C      -3.470778     -4.264233      9.494564
  C      -2.947450     -3.414333      8.542130
  C      -2.919264     -3.776494      7.176995
  C      -2.233562     -2.890535      6.251744
  O      -2.292170     -2.940979      5.015837
  H      -0.170796     -2.748471      2.014435
  H      -1.060428      1.453925      1.900844
  H      -3.470332      0.952829      2.246769
  H      -5.265829     -0.560740      2.130540
  H      -6.692613     -5.402738      5.789076
  H     -10.572312     -3.603968      5.175734
  H      -9.966427     -3.202474      2.766966
  H      -6.600697     -3.884394      1.255898
  H      -4.240653     -6.912381      7.472312
  H      -3.530337     -3.980206     10.544640
  H      -2.556495     -2.436392      8.830758
  H      -1.571646     -2.132731      6.718421
  N      -4.977644     -3.316856      5.211153
  H      -5.552253     -3.131827      6.040735
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067439956865
  N      -2.723189     -3.592246      2.459497
  C      -2.032509     -4.598787      1.646658
  C      -2.083558     -5.943063      2.327462
  N      -3.440144     -6.169047      2.876512
  C      -4.446577     -6.391916      1.815297
  C      -5.816966     -6.226171      2.429663
  N      -5.783968     -5.092450      3.359946
  Mo     -4.116437     -4.210629      3.980691
  N      -3.386226     -5.441177      5.424694
  C      -2.837494     -6.771187      5.143972
  C      -3.432694     -7.280414      3.855089
  H      -3.057046     -7.477332      5.956990
  H      -1.736827     -6.701166      5.089818
  H      -4.467841     -7.596253      4.031516
  H      -2.872231     -8.140307      3.453352
  H      -6.567800     -6.071923      1.639496
  H      -6.139552     -7.129503      2.979322
  H      -4.295382     -5.631335      1.038311
  H      -4.320628     -7.387237      1.357714
  H      -0.978211     -4.349072      1.468739
  H      -2.504037     -4.637890      0.647735
  H      -1.380121     -5.954733      3.170348
  H      -1.809294     -6.759010      1.637276
  C      -2.288392     -2.292203      2.302634
  C      -0.936407     -1.968737      2.052761
  C      -0.503182     -0.650390      1.931714
  C       0.959980     -0.441494      1.763663
  O       1.790812     -1.332952      1.804163
  C       1.452308      0.979237      1.439365
  O       1.032231      1.691264      0.580356
  F       2.529348      1.310872      2.191715
  C      -1.408850      0.429357      2.021597
  C      -2.743917      0.143735      2.223753
  C      -3.197301     -1.184046      2.372885
  C      -4.613075     -1.409375      2.425710
  O      -5.149282     -2.491593      2.727608
  C      -7.071021     -4.691744      3.811073
  C      -7.409588     -4.902500      5.150185
  C      -8.649080     -4.482224      5.645187
  C      -8.981274     -4.609373      7.083264
  O     -10.106258     -4.577884      7.544859
  C      -7.786578     -4.634472      8.068133
  O      -6.756018     -4.035895      7.949937
  F      -8.069440     -5.337933      9.180532
  C      -9.596585     -3.905048      4.780459
  C      -9.267260     -3.702088      3.450080
  C      -8.004796     -4.067828      2.952256
  C      -7.653931     -3.702244      1.553564
  O      -8.442892     -3.195733      0.774446
  C      -3.382298     -5.067708      6.768209
  C      -3.858120     -5.943063      7.760709
  C      -3.950359     -5.537926      9.093148
  C      -4.530128     -6.422585     10.139499
  O      -4.524354     -6.157946     11.327166
  C      -5.249349     -7.713276      9.689780
  O      -5.978662     -7.840016      8.751629
  F      -5.033059     -8.718886     10.564419
  C      -3.482590     -4.269223      9.492693
  C      -2.950728     -3.421878      8.542251
  C      -2.915569     -3.784678      7.177841
  C      -2.222694     -2.899449      6.255880
  O      -2.276897     -2.948511      5.020006
  H      -0.171022     -2.741972      2.007317
  H      -1.072310      1.458703      1.913590
  H      -3.479382      0.950019      2.263895
  H      -5.269304     -0.566319      2.133277
  H      -6.683253     -5.391402      5.798016
  H     -10.562736     -3.595148      5.179335
  H      -9.963828     -3.216124      2.765141
  H      -6.600652     -3.894529      1.252249
  H      -4.240456     -6.918474      7.467586
  H      -3.548334     -3.984589     10.542261
  H      -2.558186     -2.445063      8.832411
  H      -1.560013     -2.144768      6.726306
  N      -4.966758     -3.322780      5.212543
  H      -5.544856     -3.154702      6.043726
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067469524008
  N      -2.721019     -3.593638      2.459679
  C      -2.031851     -4.599926      1.645119
  C      -2.083979     -5.945625      2.323352
  N      -3.439965     -6.170856      2.873695
  C      -4.447795     -6.392561      1.813565
  C      -5.816888     -6.225546      2.429719
  N      -5.782140     -5.093214      3.361805
  Mo     -4.112218     -4.210838      3.978319
  N      -3.379796     -5.440486      5.420264
  C      -2.833983     -6.771902      5.140087
  C      -3.432347     -7.281591      3.852738
  H      -3.054674     -7.476286      5.954252
  H      -1.733383     -6.704044      5.084113
  H      -4.467593     -7.596088      4.030645
  H      -2.873432     -8.142343      3.450521
  H      -6.568444     -6.069336      1.640743
  H      -6.139388     -7.128743      2.979626
  H      -4.296709     -5.632459      1.036069
  H      -4.322978     -7.388283      1.356450
  H      -0.976817     -4.351733      1.469673
  H      -2.502544     -4.636992      0.645849
  H      -1.379487     -5.959386      3.165291
  H      -1.811809     -6.760686      1.631323
  C      -2.286449     -2.293695      2.301498
  C      -0.934598     -1.969556      2.049427
  C      -0.501912     -0.651160      1.931829
  C       0.960863     -0.440942      1.761537
  O       1.792427     -1.331781      1.796294
  C       1.452919      0.982388      1.446032
  O       1.059489      1.687811      0.569490
  F       2.496482      1.328216      2.239577
  C      -1.406900      0.428997      2.025962
  C      -2.742037      0.143022      2.227089
  C      -3.194683     -1.185495      2.373234
  C      -4.610693     -1.410603      2.422195
  O      -5.148583     -2.492963      2.720131
  C      -7.068263     -4.693998      3.816001
  C      -7.402399     -4.903885      5.156158
  C      -8.642421     -4.488194      5.653684
  C      -8.972862     -4.615008      7.092414
  O     -10.097649     -4.596603      7.554261
  C      -7.775502     -4.625802      8.076705
  O      -6.744677     -4.029215      7.948621
  F      -8.057327     -5.310873      9.199757
  C      -9.594554     -3.916513      4.790564
  C      -9.269513     -3.713942      3.458647
  C      -8.007072     -4.075658      2.958141
  C      -7.662354     -3.710049      1.557673
  O      -8.457185     -3.210679      0.780046
  C      -3.378142     -5.066853      6.763926
  C      -3.857410     -5.940990      7.755552
  C      -3.953721     -5.535272      9.087726
  C      -4.539915     -6.417988     10.131356
  O      -4.534464     -6.157185     11.319673
  C      -5.273450     -7.700487      9.676442
  O      -5.994040     -7.818171      8.729854
  F      -5.084371     -8.706900     10.555246
  C      -3.484868     -4.267674      9.488714
  C      -2.948677     -3.421848      8.539247
  C      -2.911191     -3.784358      7.175255
  C      -2.218397     -2.898151      6.254484
  O      -2.273094     -2.945247      5.018771
  H      -0.169448     -2.742750      1.999917
  H      -1.070530      1.458805      1.922515
  H      -3.477616      0.949051      2.269157
  H      -5.265457     -0.566611      2.128934
  H      -6.673147     -5.389319      5.803148
  H     -10.561000     -3.609879      5.191218
  H      -9.969784     -3.231747      2.774861
  H      -6.607764     -3.892271      1.254403
  H      -4.237657     -6.917036      7.462033
  H      -3.552917     -3.982738     10.538066
  H      -2.554372     -2.445973      8.830334
  H      -1.556059     -2.143805      6.726064
  N      -4.961754     -3.320509      5.208954
  H      -5.541146     -3.141785      6.037166
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067516723368
  N      -2.720701     -3.593272      2.459537
  C      -2.029773     -4.599147      1.645869
  C      -2.083172     -5.945490      2.322695
  N      -3.439655     -6.171503      2.871952
  C      -4.447638     -6.392267      1.811608
  C      -5.816425     -6.225768      2.428654
  N      -5.781372     -5.093906      3.361499
  Mo     -4.109457     -4.212249      3.974713
  N      -3.380193     -5.440931      5.417551
  C      -2.834658     -6.772807      5.138343
  C      -3.432085     -7.282758      3.850602
  H      -3.056366     -7.476477      5.952822
  H      -1.734088     -6.704891      5.082962
  H      -4.467222     -7.597952      4.027688
  H      -2.872497     -8.143129      3.448593
  H      -6.568270     -6.069224      1.640027
  H      -6.138532     -7.129233      2.978348
  H      -4.296500     -5.631712      1.034543
  H      -4.322785     -7.387608      1.353707
  H      -0.974062     -4.351322      1.473665
  H      -2.498076     -4.635234      0.645458
  H      -1.379554     -5.959567      3.165344
  H      -1.810345     -6.760045      1.630399
  C      -2.287243     -2.292882      2.301565
  C      -0.935392     -1.967064      2.052067
  C      -0.503931     -0.648065      1.936588
  C       0.959307     -0.437070      1.770664
  O       1.790898     -1.328012      1.806633
  C       1.452883      0.985392      1.453531
  O       1.053931      1.693527      0.581411
  F       2.504510      1.326497      2.237494
  C      -1.410191      0.430965      2.029021
  C      -2.745703      0.143105      2.226207
  C      -3.196824     -1.185976      2.370638
  C      -4.613261     -1.412707      2.414708
  O      -5.151946     -2.495223      2.709489
  C      -7.067050     -4.695591      3.816825
  C      -7.397593     -4.901976      5.158389
  C      -8.637287     -4.488396      5.658136
  C      -8.962521     -4.610648      7.098317
  O     -10.085537     -4.598361      7.564263
  C      -7.760666     -4.606617      8.077952
  O      -6.734663     -4.003567      7.941143
  F      -8.032280     -5.285908      9.206931
  C      -9.593361     -3.922258      4.795667
  C      -9.272116     -3.722667      3.462250
  C      -8.009811     -4.082312      2.959675
  C      -7.670675     -3.720137      1.556894
  O      -8.470557     -3.228549      0.779430
  C      -3.379824     -5.067739      6.761817
  C      -3.863624     -5.941036      7.751876
  C      -3.959024     -5.536883      9.084730
  C      -4.550154     -6.416609     10.127188
  O      -4.545834     -6.155791     11.315621
  C      -5.287754     -7.697110      9.672435
  O      -6.007038     -7.812961      8.724410
  F      -5.103601     -8.703094     10.551946
  C      -3.484463     -4.271922      9.487615
  C      -2.943898     -3.427395      8.539562
  C      -2.907268     -3.788079      7.175346
  C      -2.211100     -2.902709      6.256385
  O      -2.264460     -2.946869      5.020900
  H      -0.169469     -2.739476      2.002740
  H      -1.074933      1.461367      1.927584
  H      -3.482534      0.948082      2.265761
  H      -5.266615     -0.568221      2.119316
  H      -6.665662     -5.384074      5.804987
  H     -10.559570     -3.616785      5.197749
  H      -9.975426     -3.244494      2.778827
  H      -6.615606     -3.896275      1.251896
  H      -4.247563     -6.915239      7.456964
  H      -3.552372     -3.987543     10.537063
  H      -2.544802     -2.453935      8.832261
  H      -1.547458     -2.151022      6.730943
  N      -4.955859     -3.315042      5.203393
  H      -5.538667     -3.144586      6.031097
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067632610521
  N      -2.718161     -3.595185      2.456320
  C      -2.023471     -4.600260      1.644051
  C      -2.082503     -5.948830      2.315907
  N      -3.439957     -6.175954      2.863697
  C      -4.450596     -6.393533      1.805354
  C      -5.817236     -6.227429      2.428243
  N      -5.778772     -5.095641      3.362239
  Mo     -4.099308     -4.216633      3.959703
  N      -3.379786     -5.439128      5.405649
  C      -2.835709     -6.773362      5.131136
  C      -3.431461     -7.286687      3.843436
  H      -3.059065     -7.473420      5.948117
  H      -1.735176     -6.705186      5.076532
  H      -4.466059     -7.603627      4.020248
  H      -2.870400     -8.147084      3.443752
  H      -6.571506     -6.070658      1.642009
  H      -6.137675     -7.131475      2.977947
  H      -4.300198     -5.631847      1.029057
  H      -4.328183     -7.387810      1.344469
  H      -0.965511     -4.354894      1.481144
  H      -2.485194     -4.631105      0.640404
  H      -1.380425     -5.965139      3.159786
  H      -1.808894     -6.761662      1.622036
  C      -2.288785     -2.292780      2.297630
  C      -0.936619     -1.962113      2.060306
  C      -0.509172     -0.640803      1.951650
  C       0.955015     -0.425067      1.802628
  O       1.788325     -1.315335      1.835182
  C       1.451824      0.998624      1.500341
  O       1.056282      1.715223      0.632886
  F       2.503465      1.329151      2.286900
  C      -1.419931      0.434030      2.034365
  C      -2.757261      0.140044      2.214758
  C      -3.203751     -1.190450      2.354007
  C      -4.622099     -1.422772      2.377840
  O      -5.164182     -2.505335      2.661196
  C      -7.062736     -4.700206      3.823290
  C      -7.380912     -4.894605      5.170168
  C      -8.619253     -4.486970      5.677982
  C      -8.929034     -4.597819      7.122143
  O     -10.046749     -4.595019      7.600335
  C      -7.716223     -4.564372      8.088496
  O      -6.703608     -3.943771      7.933351
  F      -7.959684     -5.241267      9.225926
  C      -9.587579     -3.937128      4.818326
  C      -9.279229     -3.747579      3.480472
  C      -8.018357     -4.102081      2.969908
  C      -7.698518     -3.752129      1.559356
  O      -8.515055     -3.285558      0.783346
  C      -3.383656     -5.066759      6.752215
  C      -3.887121     -5.935285      7.736312
  C      -3.979208     -5.536105      9.071270
  C      -4.588003     -6.405111     10.110304
  O      -4.592036     -6.139458     11.298242
  C      -5.330242     -7.683647      9.658145
  O      -6.043297     -7.800116      8.705321
  F      -5.156947     -8.684138     10.544013
  C      -3.483780     -4.280601      9.480210
  C      -2.926461     -3.441471      8.537076
  C      -2.891038     -3.797352      7.172204
  C      -2.181521     -2.915536      6.259322
  O      -2.229783     -2.950223      5.024719
  H      -0.167536     -2.731690      2.015362
  H      -1.087648      1.466329      1.938435
  H      -3.498611      0.941427      2.242093
  H      -5.269403     -0.576226      2.073269
  H      -6.639903     -5.365965      5.814866
  H     -10.552837     -3.635240      5.225508
  H      -9.992335     -3.281525      2.798902
  H      -6.643568     -3.912833      1.246560
  H      -4.288744     -6.901034      7.436452
  H      -3.551439     -3.997579     10.529916
  H      -2.511169     -2.476278      8.834951
  H      -1.512863     -2.173777      6.744379
  N      -4.931922     -3.289872      5.177506
  H      -5.524937     -3.133733      6.001300
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067704427999
  N      -2.717812     -3.596854      2.454690
  C      -2.022162     -4.599164      1.639072
  C      -2.080454     -5.950227      2.306494
  N      -3.436687     -6.180976      2.856722
  C      -4.451121     -6.398728      1.802517
  C      -5.815483     -6.233812      2.431597
  N      -5.775071     -5.099839      3.363591
  Mo     -4.091052     -4.221943      3.949953
  N      -3.377164     -5.439562      5.397352
  C      -2.830356     -6.773640      5.125221
  C      -3.423800     -7.290738      3.837668
  H      -3.051852     -7.472055      5.944103
  H      -1.729941     -6.702282      5.070712
  H      -4.457184     -7.611288      4.015040
  H      -2.859767     -8.149882      3.439594
  H      -6.572658     -6.079728      1.647674
  H      -6.132729     -7.137940      2.982940
  H      -4.303950     -5.636704      1.025776
  H      -4.330621     -7.392507      1.340026
  H      -0.964160     -4.352108      1.477969
  H      -2.483653     -4.625634      0.635205
  H      -1.377016     -5.967830      3.149247
  H      -1.806587     -6.760696      1.610046
  C      -2.292517     -2.291789      2.297085
  C      -0.940082     -1.957906      2.072075
  C      -0.515958     -0.634712      1.965881
  C       0.948477     -0.414472      1.828054
  O       1.783804     -1.303143      1.861271
  C       1.444587      1.010924      1.535290
  O       1.057606      1.727680      0.663911
  F       2.486701      1.342203      2.333648
  C      -1.431153      0.436255      2.038952
  C      -2.769719      0.137489      2.205877
  C      -3.212701     -1.193849      2.341964
  C      -4.632326     -1.430948      2.350857
  O      -5.175367     -2.513661      2.627163
  C      -7.057615     -4.705562      3.828436
  C      -7.365296     -4.887523      5.179924
  C      -8.602078     -4.482736      5.693378
  C      -8.898930     -4.581478      7.141038
  O     -10.012802     -4.594372      7.627696
  C      -7.678516     -4.508465      8.095568
  O      -6.675139     -3.880144      7.915455
  F      -7.904302     -5.158323      9.253008
  C      -9.580427     -3.948073      4.835440
  C      -9.282756     -3.769618      3.493842
  C      -8.023423     -4.120908      2.977089
  C      -7.717978     -3.781990      1.560598
  O      -8.546343     -3.335102      0.785311
  C      -3.384524     -5.068888      6.745881
  C      -3.905040     -5.934172      7.723388
  C      -3.992926     -5.541347      9.060784
  C      -4.613834     -6.406065     10.095839
  O      -4.605479     -6.149486     11.285979
  C      -5.383869     -7.665564      9.638128
  O      -6.098817     -7.761796      8.684466
  F      -5.232143     -8.672711     10.519747
  C      -3.479278     -4.295260      9.476358
  C      -2.909886     -3.458532      8.538084
  C      -2.876126     -3.808583      7.171815
  C      -2.156069     -2.928574      6.263997
  O      -2.200914     -2.956436      5.030003
  H      -0.168347     -2.725345      2.034261
  H      -1.101553      1.469708      1.945334
  H      -3.514387      0.936120      2.223182
  H      -5.275833     -0.583452      2.039519
  H      -6.616794     -5.348633      5.823601
  H     -10.544786     -3.648377      5.246420
  H     -10.003651     -3.314232      2.813251
  H      -6.663334     -3.932094      1.242362
  H      -4.321472     -6.891885      7.417485
  H      -3.544164     -4.016093     10.527241
  H      -2.482610     -2.500251      8.841313
  H      -1.483642     -2.194625      6.756697
  N      -4.913851     -3.273689      5.158752
  H      -5.516220     -3.121814      5.976970
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067848145971
  N      -2.717986     -3.603485      2.449720
  C      -2.025611     -4.600599      1.623586
  C      -2.079014     -5.956032      2.283921
  N      -3.430723     -6.192762      2.843893
  C      -4.454819     -6.414122      1.800873
  C      -5.813523     -6.249666      2.443698
  N      -5.768440     -5.108336      3.367379
  Mo     -4.076267     -4.232234      3.931826
  N      -3.369930     -5.439119      5.382192
  C      -2.816028     -6.771895      5.114876
  C      -3.406198     -7.298499      3.829192
  H      -3.032319     -7.466872      5.938191
  H      -1.715839     -6.693865      5.059705
  H      -4.436576     -7.626895      4.009674
  H      -2.835848     -8.154806      3.434157
  H      -6.577955     -6.104034      1.665350
  H      -6.122838     -7.152290      3.001864
  H      -4.316013     -5.653360      1.021070
  H      -4.339054     -7.408374      1.338087
  H      -0.968962     -4.348874      1.459373
  H      -2.492588     -4.619571      0.622145
  H      -1.369561     -5.976725      3.121647
  H      -1.807865     -6.762223      1.581547
  C      -2.300670     -2.292859      2.293461
  C      -0.947611     -1.954207      2.094214
  C      -0.529402     -0.627728      1.991317
  C       0.934822     -0.397217      1.876375
  O       1.775234     -1.281553      1.905333
  C       1.426433      1.034885      1.617028
  O       1.065610      1.754509      0.736963
  F       2.434334      1.369407      2.457520
  C      -1.452936      0.436050      2.044546
  C      -2.793532      0.129178      2.184957
  C      -3.230788     -1.203564      2.315627
  C      -4.652557     -1.448564      2.296402
  O      -5.196953     -2.531200      2.561427
  C      -7.047531     -4.713237      3.840139
  C      -7.336987     -4.871718      5.199388
  C      -8.569998     -4.467145      5.722084
  C      -8.845978     -4.542113      7.175420
  O      -9.953559     -4.566306      7.676147
  C      -7.615911     -4.422060      8.110591
  O      -6.624822     -3.785021      7.898749
  F      -7.817739     -5.039241      9.291462
  C      -9.564237     -3.957627      4.867331
  C      -9.285285     -3.802267      3.519306
  C      -8.030089     -4.151902      2.991702
  C      -7.749228     -3.834844      1.564844
  O      -8.595832     -3.417593      0.792613
  C      -3.382760     -5.070116      6.733826
  C      -3.934589     -5.928007      7.699263
  C      -4.017810     -5.545091      9.040290
  C      -4.661569     -6.404454     10.066675
  O      -4.638521     -6.164039     11.260159
  C      -5.471172     -7.631757      9.594371
  O      -6.189258     -7.692600      8.640448
  F      -5.349743     -8.654288     10.463324
  C      -3.474538     -4.315778      9.467028
  C      -2.881477     -3.484803      8.537463
  C      -2.847219     -3.826377      7.169062
  C      -2.105977     -2.950503      6.270146
  O      -2.143663     -2.968994      5.037273
  H      -0.171288     -2.717975      2.074223
  H      -1.127734      1.471252      1.954041
  H      -3.543474      0.923141      2.183613
  H      -5.289114     -0.599624      1.972461
  H      -6.576875     -5.316577      5.840942
  H     -10.526046     -3.658915      5.285008
  H     -10.018876     -3.365409      2.840050
  H      -6.696913     -3.973831      1.235263
  H      -4.375483     -6.871347      7.382099
  H      -3.535758     -4.043283     10.519923
  H      -2.434701     -2.538445      8.849844
  H      -1.427436     -2.230173      6.775771
  N      -4.879142     -3.243866      5.121786
  H      -5.494773     -3.086000      5.929615
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.068081350247
  N      -2.723442     -3.613141      2.445032
  C      -2.038849     -4.602067      1.601570
  C      -2.078304     -5.962114      2.255139
  N      -3.422023     -6.207614      2.831582
  C      -4.459003     -6.436411      1.803838
  C      -5.810606     -6.272782      2.462864
  N      -5.761516     -5.121252      3.374022
  Mo     -4.062570     -4.246784      3.918644
  N      -3.356227     -5.442758      5.369640
  C      -2.790602     -6.771275      5.103415
  C      -3.379713     -7.308600      3.821446
  H      -2.996291     -7.464588      5.931141
  H      -1.691035     -6.682969      5.044242
  H      -4.405771     -7.647063      4.008100
  H      -2.802052     -8.160488      3.427478
  H      -6.584181     -6.139479      1.691469
  H      -6.108888     -7.172633      3.031445
  H      -4.332597     -5.677804      1.019631
  H      -4.347809     -7.431858      1.342385
  H      -0.986688     -4.339900      1.423966
  H      -2.520577     -4.615446      0.607086
  H      -1.358314     -5.984457      3.083933
  H      -1.811950     -6.763378      1.545319
  C      -2.315686     -2.295481      2.292538
  C      -0.962332     -1.952152      2.122476
  C      -0.550360     -0.622412      2.021349
  C       0.913198     -0.380259      1.931287
  O       1.759535     -1.258880      1.960755
  C       1.396735      1.059247      1.705253
  O       1.065725      1.779280      0.814287
  F       2.361697      1.401437      2.593262
  C      -1.483285      0.433288      2.052372
  C      -2.825138      0.118033      2.165767
  C      -3.256467     -1.216318      2.291552
  C      -4.679780     -1.469549      2.247546
  O      -5.222885     -2.552598      2.504749
  C      -7.036946     -4.720558      3.851906
  C      -7.311516     -4.849484      5.218013
  C      -8.540782     -4.438019      5.744542
  C      -8.800155     -4.480318      7.202518
  O      -9.903181     -4.503839      7.713970
  C      -7.563925     -4.321862      8.120469
  O      -6.577222     -3.689380      7.878612
  F      -7.753924     -4.897770      9.325112
  C      -9.547030     -3.954122      4.889402
  C      -9.283052     -3.828688      3.535676
  C      -8.031979     -4.182752      3.001917
  C      -7.768941     -3.892380      1.565742
  O      -8.627452     -3.499103      0.794143
  C      -3.370775     -5.075811      6.724230
  C      -3.950947     -5.926800      7.677522
  C      -4.030548     -5.553636      9.021943
  C      -4.698291     -6.410400     10.037421
  O      -4.654128     -6.196305     11.235051
  C      -5.560743     -7.590164      9.542327
  O      -6.286780     -7.597614      8.593010
  F      -5.477175     -8.638476     10.386591
  C      -3.459963     -4.341653      9.459876
  C      -2.845243     -3.515582      8.538791
  C      -2.810843     -3.848136      7.167934
  C      -2.050933     -2.975006      6.276645
  O      -2.083428     -2.987067      5.044825
  H      -0.181964     -2.712478      2.124632
  H      -1.163005      1.470141      1.963712
  H      -3.579747      0.907464      2.146491
  H      -5.311541     -0.620359      1.912892
  H      -6.542803     -5.277607      5.860623
  H     -10.505960     -3.651235      5.310727
  H     -10.025984     -3.410694      2.854507
  H      -6.719006     -4.029050      1.228357
  H      -4.412078     -6.856430      7.348131
  H      -3.517531     -4.076782     10.515080
  H      -2.381919     -2.580296      8.860275
  H      -1.367799     -2.265836      6.792597
  N      -4.844141     -3.222183      5.090910
  H      -5.467650     -3.044932      5.889177
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.068476034661
  N      -2.735919     -3.627519      2.441914
  C      -2.063862     -4.604626      1.574138
  C      -2.078231     -5.969173      2.221275
  N      -3.410029     -6.225999      2.821206
  C      -4.462999     -6.466381      1.812617
  C      -5.806436     -6.303414      2.489311
  N      -5.755078     -5.138601      3.383344
  Mo     -4.050959     -4.266740      3.913280
  N      -3.333157     -5.451731      5.361277
  C      -2.752033     -6.772939      5.091366
  C      -3.343733     -7.321531      3.815478
  H      -2.942200     -7.466507      5.923211
  H      -1.653552     -6.672069      5.024345
  H      -4.364200     -7.671519      4.011855
  H      -2.758557     -8.167472      3.419593
  H      -6.590753     -6.187150      1.726203
  H      -6.090132     -7.198630      3.072724
  H      -4.352871     -5.711014      1.022792
  H      -4.355648     -7.464061      1.354998
  H      -1.020780     -4.324079      1.371482
  H      -2.570684     -4.616239      0.592155
  H      -1.343004     -5.991429      3.036785
  H      -1.819131     -6.764852      1.502439
  C      -2.340040     -2.300934      2.294343
  C      -0.986552     -1.953519      2.158082
  C      -0.580762     -0.620953      2.055235
  C       0.881596     -0.365143      1.995747
  O       1.734990     -1.235816      2.038172
  C       1.352152      1.082417      1.798500
  O       1.054497      1.798043      0.893155
  F       2.261812      1.440656      2.739566
  C      -1.524162      0.425787      2.057829
  C      -2.866435      0.102366      2.143361
  C      -3.291931     -1.233709      2.267458
  C      -4.716277     -1.494816      2.204038
  O      -5.255320     -2.577992      2.460970
  C      -7.026329     -4.726638      3.864165
  C      -7.290499     -4.819900      5.235663
  C      -8.515423     -4.389886      5.758964
  C      -8.765409     -4.387810      7.219783
  O      -9.867400     -4.386003      7.735390
  C      -7.527267     -4.215193      8.128039
  O      -6.530681     -3.606724      7.866378
  F      -7.725666     -4.747547      9.351881
  C      -9.527766     -3.929159      4.899032
  C      -9.274040     -3.841926      3.540677
  C      -8.027588     -4.209942      3.007018
  C      -7.773149     -3.950687      1.563022
  O      -8.635121     -3.571095      0.788813
  C      -3.344639     -5.086930      6.718265
  C      -3.948285     -5.932724      7.659639
  C      -4.028192     -5.567727      9.006535
  C      -4.722180     -6.426344     10.006777
  O      -4.658279     -6.248803     11.208616
  C      -5.641827     -7.545384      9.477757
  O      -6.376837     -7.483294      8.538042
  F      -5.602183     -8.630031     10.282284
  C      -3.436658     -4.371627      9.455433
  C      -2.802136     -3.549236      8.542570
  C      -2.765450     -3.873051      7.169219
  C      -1.990697     -2.999395      6.284087
  O      -2.020127     -3.008767      5.052965
  H      -0.203648     -2.711118      2.189879
  H      -1.209128      1.463994      1.967844
  H      -3.624855      0.887608      2.105212
  H      -5.346209     -0.647611      1.859364
  H      -6.518397     -5.233481      5.883354
  H     -10.482822     -3.613948      5.320148
  H     -10.021412     -3.441503      2.853511
  H      -6.725658     -4.097714      1.222406
  H      -4.421089     -6.851675      7.316745
  H      -3.493144     -4.114431     10.512911
  H      -2.327173     -2.622948      8.873092
  H      -1.306439     -2.296522      6.807303
  N      -4.809956     -3.211380      5.069816
  H      -5.430939     -2.992595      5.860035
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.068826553958
  N      -2.747640     -3.641053      2.438260
  C      -2.086810     -4.606884      1.549051
  C      -2.080446     -5.975987      2.188358
  N      -3.401551     -6.242483      2.808751
  C      -4.468714     -6.493272      1.817619
  C      -5.803320     -6.330098      2.511708
  N      -5.749646     -5.151950      3.387800
  Mo     -4.039423     -4.284054      3.903146
  N      -3.314374     -5.458175      5.349000
  C      -2.720358     -6.773421      5.077189
  C      -3.314264     -7.332902      3.806901
  H      -2.898566     -7.465852      5.913053
  H      -1.623070     -6.662266      5.003587
  H      -4.329610     -7.693217      4.011313
  H      -2.722243     -8.173417      3.409547
  H      -6.598675     -6.231317      1.757832
  H      -6.071438     -7.219509      3.111303
  H      -4.373175     -5.741926      1.022073
  H      -4.365008     -7.493552      1.364930
  H      -1.051787     -4.310369      1.327373
  H      -2.614049     -4.616197      0.577821
  H      -1.332223     -5.999184      2.992059
  H      -1.828678     -6.766159      1.460913
  C      -2.362407     -2.306248      2.295435
  C      -1.008954     -1.954713      2.196484
  C      -0.608290     -0.619748      2.094863
  C       0.852679     -0.351946      2.073426
  O       1.711400     -1.215693      2.135878
  C       1.313735      1.101464      1.899274
  O       1.049743      1.813130      0.981021
  F       2.169496      1.473164      2.885965
  C      -1.560296      0.418571      2.066005
  C      -2.902733      0.087314      2.118535
  C      -3.323109     -1.250484      2.239175
  C      -4.748516     -1.517894      2.151840
  O      -5.286752     -2.599751      2.407536
  C      -7.016050     -4.731931      3.874234
  C      -7.264267     -4.792839      5.250410
  C      -8.484335     -4.351283      5.776080
  C      -8.718277     -4.308893      7.239267
  O      -9.815771     -4.287473      7.764870
  C      -7.473035     -4.119666      8.131404
  O      -6.473667     -3.525622      7.847495
  F      -7.667218     -4.614673      9.371618
  C      -9.507950     -3.915602      4.917150
  C      -9.270301     -3.863032      3.554010
  C      -8.029103     -4.239740      3.015181
  C      -7.792206     -4.010320      1.562773
  O      -8.664192     -3.649521      0.791203
  C      -3.324857     -5.094240      6.708777
  C      -3.955001     -5.931363      7.638891
  C      -4.036006     -5.572728      8.987987
  C      -4.755329     -6.428736      9.974537
  O      -4.681224     -6.280790     11.179083
  C      -5.717287     -7.497488      9.418436
  O      -6.456503     -7.379436      8.487560
  F      -5.712508     -8.609972     10.187627
  C      -3.422582     -4.393547      9.447263
  C      -2.764026     -3.579318      8.542752
  C      -2.723049     -3.896398      7.168212
  C      -1.928885     -3.025774      6.291402
  O      -1.951511     -3.031673      5.061584
  H      -0.225564     -2.710287      2.257943
  H      -1.250084      1.458225      1.977382
  H      -3.663972      0.868444      2.058410
  H      -5.373527     -0.671726      1.794166
  H      -6.485149     -5.190783      5.899280
  H     -10.458559     -3.592385      5.342065
  H     -10.026585     -3.482469      2.865199
  H      -6.748263     -4.160562      1.213153
  H      -4.439980     -6.839279      7.283396
  H      -3.479585     -4.141968     10.506241
  H      -2.273421     -2.664463      8.882179
  H      -1.243026     -2.331553      6.824584
  N      -4.772879     -3.194034      5.041418
  H      -5.390274     -2.935458      5.822635
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.072484104862
  N      -2.772337     -3.658164      2.439474
  C      -2.123181     -4.608974      1.526748
  C      -2.087554     -5.981753      2.157904
  N      -3.396783     -6.257372      2.800613
  C      -4.477591     -6.519920      1.824135
  C      -5.805184     -6.352226      2.529942
  N      -5.753598     -5.159140      3.385348
  Mo     -4.040017     -4.301135      3.906834
  N      -3.291162     -5.467801      5.344710
  C      -2.685272     -6.775648      5.063969
  C      -3.288163     -7.343649      3.801371
  H      -2.851471     -7.469458      5.901786
  H      -1.589780     -6.656922      4.979737
  H      -4.298772     -7.711513      4.015701
  H      -2.692582     -8.179199      3.398668
  H      -6.610659     -6.273994      1.784697
  H      -6.056475     -7.231298      3.151987
  H      -4.394233     -5.774663      1.021995
  H      -4.375502     -7.524681      1.381563
  H      -1.100732     -4.287937      1.280926
  H      -2.675441     -4.623287      0.569375
  H      -1.325344     -6.004382      2.948434
  H      -1.844778     -6.766381      1.421566
  C      -2.396088     -2.314151      2.298635
  C      -1.040678     -1.963021      2.246117
  C      -0.639178     -0.629077      2.139766
  C       0.820526     -0.353978      2.175893
  O       1.677757     -1.211657      2.297177
  C       1.279194      1.100656      1.991867
  O       1.052435      1.792510      1.049504
  F       2.075869      1.503731      3.015734
  C      -1.595438      0.403636      2.060750
  C      -2.937969      0.070079      2.074042
  C      -3.358806     -1.268135      2.200404
  C      -4.785369     -1.534278      2.097215
  O      -5.324640     -2.609155      2.371605
  C      -7.014530     -4.727953      3.876887
  C      -7.253678     -4.764547      5.253574
  C      -8.469832     -4.307124      5.775742
  C      -8.699273     -4.228229      7.238156
  O      -9.794830     -4.158998      7.764857
  C      -7.451453     -4.073970      8.131886
  O      -6.434007     -3.506567      7.852959
  F      -7.663306     -4.560441      9.370474
  C      -9.496609     -3.883450      4.915517
  C      -9.267778     -3.859562      3.549014
  C      -8.030977     -4.250789      3.011782
  C      -7.799867     -4.046195      1.554352
  O      -8.671285     -3.684693      0.783424
  C      -3.291836     -5.101903      6.706465
  C      -3.934674     -5.932850      7.632813
  C      -4.021231     -5.571703      8.981458
  C      -4.756881     -6.428177      9.955797
  O      -4.691763     -6.299866     11.161692
  C      -5.732178     -7.472382      9.371773
  O      -6.477156     -7.318972      8.450377
  F      -5.733813     -8.613116     10.101325
  C      -3.401263     -4.400902      9.445086
  C      -2.723652     -3.596871      8.544485
  C      -2.675130     -3.913217      7.171456
  C      -1.868913     -3.041179      6.301785
  O      -1.884094     -3.048346      5.073149
  H      -0.265091     -2.721895      2.349637
  H      -1.287066      1.443334      1.968076
  H      -3.697019      0.850001      1.983182
  H      -5.405700     -0.693387      1.718914
  H      -6.475009     -5.155002      5.906735
  H     -10.442022     -3.547801      5.341681
  H     -10.026487     -3.491497      2.856304
  H      -6.759447     -4.211112      1.200310
  H      -4.414671     -6.839793      7.268312
  H      -3.464198     -4.148483     10.503603
  H      -2.223070     -2.689326      8.888904
  H      -1.189776     -2.345848      6.842316
  N      -4.745803     -3.184600      5.030916
  H      -5.330717     -2.836683      5.801511
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.067522155018
  N      -2.757280     -3.613001      2.449029
  C      -2.112235     -4.591795      1.521207
  C      -2.079115     -5.985175      2.142874
  N      -3.396296     -6.265349      2.796617
  C      -4.490564     -6.518907      1.814797
  C      -5.827731     -6.332900      2.527005
  N      -5.782350     -5.122000      3.402897
  Mo     -4.041421     -4.256719      3.949677
  N      -3.278851     -5.461123      5.386663
  C      -2.677398     -6.792565      5.083046
  C      -3.287406     -7.362814      3.805619
  H      -2.842435     -7.489487      5.918264
  H      -1.581490     -6.677728      4.994550
  H      -4.298217     -7.729032      4.023255
  H      -2.695017     -8.199600      3.401461
  H      -6.629394     -6.247298      1.778330
  H      -6.087224     -7.212923      3.143987
  H      -4.401984     -5.772044      1.013945
  H      -4.399261     -7.522599      1.367892
  H      -1.088711     -4.278784      1.270009
  H      -2.671523     -4.596891      0.567768
  H      -1.310830     -6.016135      2.927060
  H      -1.844340     -6.764844      1.398836
  C      -2.358202     -2.265276      2.281260
  C      -1.001084     -1.929677      2.213916
  C      -0.586425     -0.600801      2.085989
  C       0.875617     -0.341847      2.106714
  O       1.726024     -1.207508      2.231588
  C       1.347948      1.102644      1.900593
  O       1.121450      1.781375      0.947866
  F       2.161449      1.509268      2.908130
  C      -1.529555      0.440967      2.000405
  C      -2.877010      0.124207      2.027607
  C      -3.315985     -1.204277      2.173950
  C      -4.756522     -1.445097      2.079215
  O      -5.325725     -2.505824      2.357291
  C      -7.084588     -4.724456      3.871352
  C      -7.352188     -4.778800      5.244526
  C      -8.585801     -4.359732      5.750805
  C      -8.823150     -4.303297      7.211879
  O      -9.920784     -4.269432      7.738270
  C      -7.577735     -4.123060      8.101029
  O      -6.582842     -3.524077      7.817149
  F      -7.766728     -4.629784      9.338780
  C      -9.609430     -3.956949      4.876183
  C      -9.356716     -3.915392      3.515581
  C      -8.100034     -4.267066      2.994924
  C      -7.851543     -4.042627      1.543522
  O      -8.721154     -3.699523      0.761001
  C      -3.258909     -5.110699      6.770574
  C      -3.900386     -5.947098      7.691289
  C      -3.973448     -5.602967      9.043678
  C      -4.711559     -6.459657     10.015681
  O      -4.632525     -6.340427     11.224079
  C      -5.705342     -7.481182      9.431894
  O      -6.455461     -7.305995      8.520448
  F      -5.715059     -8.626187     10.156376
  C      -3.337317     -4.440464      9.514340
  C      -2.663719     -3.627613      8.617686
  C      -2.629827     -3.925453      7.238099
  C      -1.827261     -3.029084      6.378348
  O      -1.833427     -3.003152      5.147212
  H      -0.231846     -2.694171      2.322977
  H      -1.207588      1.474721      1.891102
  H      -3.626874      0.911945      1.930419
  H      -5.352573     -0.589810      1.692246
  H      -6.573046     -5.151893      5.908496
  H     -10.570975     -3.650297      5.287455
  H     -10.113454     -3.561842      2.813672
  H      -6.802323     -4.176914      1.206129
  H      -4.394897     -6.844025      7.321391
  H      -3.388830     -4.198693     10.575427
  H      -2.156701     -2.726534      8.968263
  H      -1.149018     -2.348392      6.939629
  N      -4.725896     -3.129575      5.072445
  H      -5.305036     -2.775224      5.849210
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.068214234581
  N      -2.781238     -3.628468      2.452411
  C      -2.139732     -4.595898      1.517339
  C      -2.087497     -5.985688      2.140611
  N      -3.399597     -6.265750      2.801853
  C      -4.495121     -6.526096      1.821208
  C      -5.831208     -6.337105      2.529408
  N      -5.789650     -5.120706      3.392316
  Mo     -4.054328     -4.267060      3.961721
  N      -3.268115     -5.468338      5.390134
  C      -2.665671     -6.794128      5.079942
  C      -3.286716     -7.361821      3.809814
  H      -2.829021     -7.493573      5.913713
  H      -1.570862     -6.681203      4.984213
  H      -4.297837     -7.723980      4.032491
  H      -2.699113     -8.199211      3.399704
  H      -6.635680     -6.262234      1.782939
  H      -6.082866     -7.208108      3.162403
  H      -4.408311     -5.783271      1.017240
  H      -4.399657     -7.533376      1.383993
  H      -1.125180     -4.264962      1.253075
  H      -2.711393     -4.613825      0.571298
  H      -1.314771     -6.012002      2.920516
  H      -1.856473     -6.766023      1.396285
  C      -2.384766     -2.277661      2.286777
  C      -1.024547     -1.944857      2.242253
  C      -0.605066     -0.619365      2.110233
  C       0.857031     -0.360751      2.169087
  O       1.698671     -1.221794      2.357924
  C       1.337344      1.077600      1.920503
  O       1.112017      1.734648      0.952859
  F       2.144027      1.511396      2.921910
  C      -1.547410      0.422373      1.995404
  C      -2.894813      0.108680      2.005714
  C      -3.337737     -1.219739      2.159301
  C      -4.777441     -1.454834      2.069171
  O      -5.343586     -2.509988      2.372918
  C      -7.084969     -4.710304      3.862396
  C      -7.354947     -4.762518      5.232224
  C      -8.586406     -4.326672      5.731516
  C      -8.837764     -4.261207      7.189827
  O      -9.937900     -4.166706      7.704133
  C      -7.600188     -4.167632      8.104670
  O      -6.575482     -3.597460      7.863042
  F      -7.831468     -4.710713      9.315886
  C      -9.600714     -3.909376      4.853452
  C      -9.344000     -3.873476      3.491903
  C      -8.090092     -4.243314      2.978451
  C      -7.829663     -4.023061      1.528317
  O      -8.685660     -3.653050      0.744162
  C      -3.238720     -5.111010      6.770095
  C      -3.864877     -5.949934      7.699891
  C      -3.948911     -5.590961      9.048173
  C      -4.676563     -6.455388     10.019856
  O      -4.626986     -6.324291     11.227053
  C      -5.630364     -7.514433      9.426925
  O      -6.390786     -7.362656      8.518872
  F      -5.592683     -8.669751     10.135017
  C      -3.336510     -4.415574      9.510790
  C      -2.664539     -3.607308      8.608847
  C      -2.619929     -3.916327      7.233918
  C      -1.821364     -3.017808      6.372616
  O      -1.824459     -3.005578      5.141661
  H      -0.264843     -2.714814      2.373747
  H      -1.224824      1.455362      1.882466
  H      -3.640326      0.898341      1.894966
  H      -5.377891     -0.608062      1.671904
  H      -6.585695     -5.146307      5.900698
  H     -10.558118     -3.588902      5.263160
  H     -10.093266     -3.513034      2.785774
  H      -6.782382     -4.181226      1.193417
  H      -4.331092     -6.863022      7.333656
  H      -3.399048     -4.163753     10.568993
  H      -2.165266     -2.700052      8.954796
  H      -1.155545     -2.321727      6.929021
  N      -4.733296     -3.145817      5.089842
  H      -5.271234     -2.719796      5.858067
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.071543292265
  N      -2.785371     -3.650379      2.440539
  C      -2.145268     -4.604794      1.502524
  C      -2.093939     -5.991862      2.124176
  N      -3.399994     -6.272915      2.788867
  C      -4.498432     -6.535251      1.818787
  C      -5.825114     -6.353873      2.537022
  N      -5.774975     -5.138246      3.389868
  Mo     -4.036769     -4.290548      3.924397
  N      -3.261346     -5.464995      5.356460
  C      -2.656681     -6.785809      5.059678
  C      -3.280018     -7.360627      3.798642
  H      -2.816834     -7.477342      5.900316
  H      -1.563285     -6.666976      4.959014
  H      -4.289159     -7.724436      4.026466
  H      -2.690982     -8.198584      3.391951
  H      -6.637000     -6.283555      1.798865
  H      -6.066070     -7.222499      3.176717
  H      -4.419367     -5.792101      1.014363
  H      -4.403256     -7.542060      1.380391
  H      -1.128891     -4.272477      1.247245
  H      -2.714231     -4.616299      0.555430
  H      -1.319513     -6.015805      2.902501
  H      -1.863698     -6.771768      1.379550
  C      -2.400391     -2.296645      2.291362
  C      -1.043578     -1.954075      2.269339
  C      -0.633281     -0.622487      2.163738
  C       0.826213     -0.354036      2.239325
  O       1.673151     -1.213298      2.412370
  C       1.299888      1.092687      2.027908
  O       1.080012      1.771389      1.074001
  F       2.097247      1.505768      3.045447
  C      -1.582773      0.412308      2.054781
  C      -2.927982      0.085688      2.036885
  C      -3.359970     -1.248596      2.160775
  C      -4.796791     -1.496578      2.031972
  O      -5.358815     -2.560441      2.301863
  C      -7.055621     -4.718962      3.869639
  C      -7.294746     -4.734947      5.246000
  C      -8.520599     -4.299969      5.761161
  C      -8.752424     -4.215779      7.222277
  O      -9.847624     -4.148209      7.749695
  C      -7.503004     -4.063947      8.117700
  O      -6.489550     -3.489255      7.840384
  F      -7.709640     -4.562311      9.352102
  C      -9.556133     -3.913771      4.893494
  C      -9.326296     -3.905601      3.526423
  C      -8.080367     -4.278087      2.995732
  C      -7.852147     -4.086308      1.535895
  O      -8.732500     -3.758777      0.759748
  C      -3.246175     -5.104458      6.732774
  C      -3.899116     -5.931446      7.653284
  C      -3.985917     -5.575444      9.003510
  C      -4.730774     -6.427877      9.971495
  O      -4.675245     -6.304643     11.179176
  C      -5.710320     -7.464962      9.378794
  O      -6.464351     -7.294074      8.467820
  F      -5.703906     -8.617846     10.087966
  C      -3.355390     -4.412980      9.473126
  C      -2.661312     -3.615918      8.577664
  C      -2.608740     -3.925601      7.204423
  C      -1.784253     -3.044916      6.349621
  O      -1.778177     -3.038462      5.121651
  H      -0.278962     -2.720399      2.395336
  H      -1.269038      1.450670      1.965577
  H      -3.679130      0.869963      1.923139
  H      -5.393375     -0.645896      1.635918
  H      -6.509985     -5.100114      5.906623
  H     -10.509559     -3.594501      5.313971
  H     -10.092426     -3.566487      2.827536
  H      -6.807003     -4.224101      1.184859
  H      -4.380597     -6.834883      7.282313
  H      -3.421311     -4.161723     10.531465
  H      -2.147097     -2.718858      8.929324
  H      -1.113629     -2.357562      6.912381
  N      -4.699294     -3.134008      5.032277
  H      -5.252085     -2.722464      5.797071
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.073440639325
  N      -2.787801     -3.660827      2.435074
  C      -2.149994     -4.600275      1.493920
  C      -2.094274     -5.983516      2.110899
  N      -3.390944     -6.272722      2.780497
  C      -4.490996     -6.544128      1.822631
  C      -5.808505     -6.374127      2.551108
  N      -5.753961     -5.159385      3.389317
  Mo     -4.019577     -4.309196      3.896095
  N      -3.257137     -5.468657      5.327495
  C      -2.639548     -6.776332      5.041973
  C      -3.255571     -7.355870      3.786443
  H      -2.793745     -7.465604      5.885600
  H      -1.547491     -6.644907      4.941243
  H      -4.259410     -7.732870      4.015795
  H      -2.656314     -8.186599      3.379551
  H      -6.628336     -6.314581      1.820897
  H      -6.035701     -7.241232      3.197791
  H      -4.422612     -5.803663      1.014649
  H      -4.393085     -7.551640      1.385873
  H      -1.133620     -4.265017      1.242023
  H      -2.720302     -4.605559      0.547851
  H      -1.315863     -6.005798      2.885396
  H      -1.863535     -6.759739      1.362471
  C      -2.414423     -2.306568      2.295593
  C      -1.060838     -1.954691      2.293961
  C      -0.658642     -0.619173      2.196738
  C       0.798417     -0.342009      2.286969
  O       1.649496     -1.198649      2.453868
  C       1.267870      1.108544      2.092640
  O       1.051561      1.796264      1.144063
  F       2.065455      1.509998      3.114278
  C      -1.614396      0.407524      2.076982
  C      -2.956983      0.068982      2.037729
  C      -3.378966     -1.268645      2.152387
  C      -4.812384     -1.528019      2.004748
  O      -5.371763     -2.594002      2.263087
  C      -7.018108     -4.734415      3.884450
  C      -7.225741     -4.725366      5.266784
  C      -8.442890     -4.289886      5.802921
  C      -8.644914     -4.188145      7.267796
  O      -9.729165     -4.163873      7.819549
  C      -7.381311     -3.950290      8.126641
  O      -6.390115     -3.364705      7.796778
  F      -7.546747     -4.388336      9.390465
  C      -9.500232     -3.925878      4.951777
  C      -9.299586     -3.936387      3.580094
  C      -8.063339     -4.310167      3.027494
  C      -7.867983     -4.137870      1.560789
  O      -8.770063     -3.842104      0.796406
  C      -3.266349     -5.108306      6.699124
  C      -3.954896     -5.923133      7.604189
  C      -4.049655     -5.574297      8.956584
  C      -4.821254     -6.414001      9.912981
  O      -4.757704     -6.310733     11.122273
  C      -5.836951     -7.409356      9.310259
  O      -6.577019     -7.203465      8.394467
  F      -5.879035     -8.563176     10.013021
  C      -3.398862     -4.428781      9.440938
  C      -2.678889     -3.640500      8.558427
  C      -2.613572     -3.946323      7.185270
  C      -1.764998     -3.078482      6.343505
  O      -1.743829     -3.072275      5.117340
  H      -0.291953     -2.715900      2.426673
  H      -1.308563      1.449269      1.994725
  H      -3.713421      0.846723      1.911685
  H      -5.407324     -0.676257      1.607338
  H      -6.424231     -5.075041      5.916017
  H     -10.447736     -3.607119      5.386597
  H     -10.082777     -3.610818      2.893397
  H      -6.826399     -4.258989      1.192591
  H      -4.456480     -6.811467      7.222105
  H      -3.472939     -4.181072     10.499770
  H      -2.152139     -2.754710      8.920903
  H      -1.092953     -2.400784      6.917562
  N      -4.675975     -3.135383      4.992035
  H      -5.245067     -2.741952      5.753524
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.073895014290
  N      -2.793873     -3.668195      2.438445
  C      -2.160477     -4.596868      1.492971
  C      -2.100999     -5.978268      2.104143
  N      -3.388899     -6.272972      2.780447
  C      -4.491569     -6.551682      1.833265
  C      -5.801142     -6.388503      2.571249
  N      -5.743713     -5.173592      3.396686
  Mo     -4.015524     -4.322099      3.889848
  N      -3.249271     -5.473555      5.314063
  C      -2.622551     -6.770194      5.031241
  C      -3.238480     -7.353697      3.781510
  H      -2.767829     -7.459882      5.876270
  H      -1.532024     -6.629127      4.926418
  H      -4.237132     -7.741054      4.016090
  H      -2.633615     -8.178921      3.371394
  H      -6.628399     -6.339283      1.848538
  H      -6.016776     -7.253370      3.225033
  H      -4.432080     -5.814412      1.021526
  H      -4.392640     -7.560230      1.398712
  H      -1.144187     -4.261747      1.240018
  H      -2.733700     -4.596547      0.548483
  H      -1.317318     -6.001579      2.873318
  H      -1.872521     -6.750825      1.351021
  C      -2.429971     -2.313831      2.300939
  C      -1.077983     -1.954760      2.312148
  C      -0.681225     -0.617700      2.213813
  C       0.773414     -0.333250      2.316608
  O       1.628786     -1.185936      2.483380
  C       1.238714      1.119212      2.130414
  O       1.033868      1.807649      1.179594
  F       2.023132      1.520343      3.162087
  C      -1.639845      0.403598      2.078415
  C      -2.980303      0.057511      2.027050
  C      -3.395936     -1.281851      2.144250
  C      -4.826623     -1.547210      1.993030
  O      -5.384297     -2.611970      2.253086
  C      -6.997396     -4.737463      3.895826
  C      -7.199353     -4.707261      5.279178
  C      -8.413289     -4.260363      5.814317
  C      -8.610220     -4.137157      7.277725
  O      -9.692201     -4.096483      7.832695
  C      -7.342211     -3.896392      8.129691
  O      -6.355224     -3.306870      7.794247
  F      -7.498198     -4.337212      9.394042
  C      -9.473224     -3.905092      4.962358
  C      -9.278625     -3.935946      3.590454
  C      -8.045826     -4.322463      3.038686
  C      -7.856692     -4.176314      1.568731
  O      -8.762189     -3.896224      0.802150
  C      -3.265886     -5.115663      6.681968
  C      -3.968072     -5.927210      7.579808
  C      -4.062457     -5.587108      8.934477
  C      -4.854114     -6.416223      9.881698
  O      -4.797373     -6.317911     11.092009
  C      -5.886115     -7.390280      9.272543
  O      -6.625226     -7.162621      8.360967
  F      -5.943776     -8.549137      9.963331
  C      -3.398123     -4.453116      9.428707
  C      -2.668071     -3.667168      8.552593
  C      -2.603144     -3.965616      7.178060
  C      -1.751594     -3.099114      6.342564
  O      -1.725388     -3.087730      5.117461
  H      -0.306919     -2.712120      2.453583
  H      -1.338656      1.446938      1.994448
  H      -3.739879      0.830029      1.888088
  H      -5.421357     -0.697204      1.590769
  H      -6.396583     -5.047666      5.931171
  H     -10.418121     -3.576744      5.395847
  H     -10.063545     -3.616925      2.902711
  H      -6.816289     -4.303723      1.199183
  H      -4.483481     -6.804776      7.190659
  H      -3.474472     -4.209363     10.488214
  H      -2.132952     -2.788889      8.921263
  H      -1.082899     -2.422550      6.922681
  N      -4.667070     -3.142258      4.981814
  H      -5.225883     -2.732246      5.740658
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.074028444577
  N      -2.795122     -3.665501      2.440509
  C      -2.162294     -4.591425      1.492396
  C      -2.100400     -5.973989      2.100240
  N      -3.385701     -6.272872      2.779489
  C      -4.489388     -6.554881      1.834473
  C      -5.797269     -6.393828      2.575372
  N      -5.741258     -5.176641      3.396399
  Mo     -4.015517     -4.324504      3.890371
  N      -3.247897     -5.475551      5.312353
  C      -2.615128     -6.768697      5.029050
  C      -3.228754     -7.354316      3.778897
  H      -2.755894     -7.459647      5.873964
  H      -1.525202     -6.622339      4.923587
  H      -4.225085     -7.747187      4.014463
  H      -2.620625     -8.176612      3.367658
  H      -6.626920     -6.350523      1.854938
  H      -6.008156     -7.257873      3.231938
  H      -4.433005     -5.819013      1.021067
  H      -4.389349     -7.563658      1.400475
  H      -1.145826     -4.256725      1.238838
  H      -2.736069     -4.588483      0.548037
  H      -1.314439     -5.997274      2.867188
  H      -1.872002     -6.744718      1.345150
  C      -2.432555     -2.311020      2.304258
  C      -1.080891     -1.950185      2.318949
  C      -0.684637     -0.613073      2.217785
  C       0.770254     -0.329395      2.323049
  O       1.623441     -1.181981      2.502037
  C       1.240349      1.119645      2.120962
  O       1.020755      1.805069      1.170835
  F       2.048298      1.520157      3.133552
  C      -1.643305      0.407288      2.076437
  C      -2.983491      0.059605      2.022429
  C      -3.398135     -1.279689      2.141701
  C      -4.828453     -1.546258      1.989287
  O      -5.386831     -2.610188      2.250763
  C      -6.994402     -4.742057      3.898012
  C      -7.193809     -4.709654      5.281997
  C      -8.404944     -4.259647      5.820407
  C      -8.595238     -4.131383      7.284364
  O      -9.674326     -4.091493      7.844465
  C      -7.322453     -3.882701      8.129197
  O      -6.335181     -3.300109      7.783106
  F      -7.474631     -4.307982      9.399571
  C      -9.467291     -3.905321      4.970634
  C      -9.276771     -3.939385      3.598259
  C      -8.045518     -4.327723      3.043824
  C      -7.859742     -4.183197      1.573496
  O      -8.767961     -3.909832      0.807438
  C      -3.270138     -5.118973      6.680242
  C      -3.979102     -5.929100      7.574350
  C      -4.076532     -5.591833      8.929450
  C      -4.872733     -6.419022      9.873394
  O      -4.818168     -6.322496     11.084228
  C      -5.907013     -7.389653      9.262055
  O      -6.640947     -7.159245      8.346788
  F      -5.973873     -8.545457      9.955617
  C      -3.409895     -4.460415      9.428038
  C      -2.675036     -3.674983      8.555726
  C      -2.605853     -3.971910      7.180991
  C      -1.751847     -3.105564      6.349472
  O      -1.718102     -3.093496      5.124608
  H      -0.309551     -2.706715      2.463710
  H      -1.343084      1.450675      1.990503
  H      -3.743651      0.830766      1.878679
  H      -5.422190     -0.696058      1.585153
  H      -6.389688     -5.048965      5.932814
  H     -10.410707     -3.574652      5.405757
  H     -10.063386     -3.620493      2.912361
  H      -6.818951     -4.304961      1.203016
  H      -4.497066     -6.804205      7.182493
  H      -3.488682     -4.218096     10.487709
  H      -2.138836     -2.798529      8.927341
  H      -1.087167     -2.428061      6.933773
  N      -4.665317     -3.142062      4.980613
  H      -5.218798     -2.726168      5.740331
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.074400354986
  N      -2.801630     -3.661504      2.449432
  C      -2.176156     -4.577806      1.486197
  C      -2.107218     -5.967708      2.079088
  N      -3.382525     -6.277152      2.773819
  C      -4.493065     -6.570796      1.838954
  C      -5.793449     -6.414054      2.594462
  N      -5.739095     -5.185912      3.398086
  Mo     -4.016874     -4.334686      3.891512
  N      -3.234279     -5.480479      5.304789
  C      -2.586472     -6.765157      5.017285
  C      -3.201492     -7.359956      3.769091
  H      -2.710145     -7.458009      5.863683
  H      -1.499176     -6.604533      4.903340
  H      -4.189605     -7.767969      4.013891
  H      -2.586818     -8.174221      3.352247
  H      -6.633962     -6.392091      1.885537
  H      -5.985450     -7.272943      3.263722
  H      -4.448612     -5.840493      1.019326
  H      -4.390789     -7.580677      1.408087
  H      -1.158891     -4.245826      1.230056
  H      -2.754240     -4.561751      0.544242
  H      -1.309883     -5.995557      2.834222
  H      -1.886200     -6.730846      1.314366
  C      -2.444280     -2.305065      2.317103
  C      -1.094257     -1.938216      2.349558
  C      -0.700665     -0.600380      2.246228
  C       0.752855     -0.315691      2.370243
  O       1.600001     -1.164333      2.593101
  C       1.234477      1.123031      2.123633
  O       0.985991      1.797034      1.171641
  F       2.089291      1.526797      3.092599
  C      -1.658721      0.416693      2.084568
  C      -2.997401      0.063770      2.014994
  C      -3.408901     -1.275845      2.134595
  C      -4.838239     -1.544662      1.968994
  O      -5.400713     -2.607411      2.223222
  C      -6.991074     -4.750395      3.903456
  C      -7.185092     -4.693619      5.287637
  C      -8.391609     -4.235975      5.827846
  C      -8.568305     -4.079882      7.290221
  O      -9.640705     -4.025015      7.860556
  C      -7.284015     -3.818601      8.119182
  O      -6.305741     -3.230243      7.758743
  F      -7.418679     -4.237147      9.394365
  C      -9.461176     -3.899885      4.978657
  C      -9.280303     -3.959542      3.606276
  C      -8.050844     -4.354177      3.051618
  C      -7.875115     -4.237096      1.578228
  O      -8.792854     -4.005467      0.809438
  C      -3.265927     -5.129444      6.674574
  C      -3.995713     -5.933636      7.557425
  C      -4.095098     -5.609818      8.915360
  C      -4.909028     -6.426423      9.849142
  O      -4.859063     -6.337674     11.061837
  C      -5.959667     -7.377176      9.233512
  O      -6.691376     -7.124638      8.321565
  F      -6.043641     -8.534195      9.918191
  C      -3.410983     -4.493654      9.428507
  C      -2.660868     -3.711324      8.567090
  C      -2.587527     -3.997901      7.190529
  C      -1.729895     -3.128379      6.370628
  O      -1.674609     -3.110822      5.147060
  H      -0.322843     -2.692024      2.506588
  H      -1.361652      1.460681      1.998300
  H      -3.758819      0.830330      1.855593
  H      -5.425159     -0.690546      1.560937
  H      -6.377148     -5.018050      5.941002
  H     -10.402434     -3.562355      5.412814
  H     -10.072717     -3.655811      2.920664
  H      -6.832408     -4.337992      1.207155
  H      -4.525754     -6.797806      7.156867
  H      -3.491215     -4.259021     10.489454
  H      -2.113740     -2.845965      8.948171
  H      -1.080477     -2.446046      6.968525
  N      -4.649939     -3.134435      4.970325
  H      -5.165281     -2.670861      5.728927
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.074587108886
  N      -2.806346     -3.659140      2.455044
  C      -2.190340     -4.569207      1.478327
  C      -2.112117     -5.963872      2.061577
  N      -3.379341     -6.280600      2.769871
  C      -4.496845     -6.582700      1.843800
  C      -5.792834     -6.426302      2.608700
  N      -5.738406     -5.190532      3.403113
  Mo     -4.015337     -4.338864      3.893015
  N      -3.220857     -5.481050      5.300629
  C      -2.562519     -6.760691      5.009484
  C      -3.180759     -7.362373      3.764521
  H      -2.674921     -7.453344      5.857641
  H      -1.477605     -6.590269      4.887717
  H      -4.163113     -7.779837      4.016700
  H      -2.561569     -8.170902      3.343537
  H      -6.640051     -6.414911      1.907606
  H      -5.973513     -7.280937      3.286451
  H      -4.460165     -5.856411      1.020098
  H      -4.393841     -7.594003      1.416610
  H      -1.175217     -4.234441      1.216232
  H      -2.777183     -4.546830      0.542161
  H      -1.305327     -5.994073      2.806505
  H      -1.898751     -6.721550      1.289492
  C      -2.450643     -2.300763      2.322471
  C      -1.101542     -1.933474      2.366462
  C      -0.707506     -0.595696      2.261168
  C       0.744639     -0.310202      2.400373
  O       1.586882     -1.155740      2.652286
  C       1.233235      1.121929      2.127176
  O       0.974358      1.786270      1.170760
  F       2.107935      1.530259      3.075139
  C      -1.664123      0.419938      2.085856
  C      -3.002340      0.065739      2.005622
  C      -3.414239     -1.273289      2.126511
  C      -4.844596     -1.540792      1.951710
  O      -5.411911     -2.601506      2.201486
  C      -6.990306     -4.754602      3.911151
  C      -7.177970     -4.681650      5.295308
  C      -8.383277     -4.223549      5.837233
  C      -8.552399     -4.052915      7.298682
  O      -9.620886     -3.986732      7.874767
  C      -7.261966     -3.791384      8.120204
  O      -6.287835     -3.199880      7.754492
  F      -7.386286     -4.216352      9.394752
  C      -9.458747     -3.901455      4.989688
  C      -9.284695     -3.976381      3.617035
  C      -8.056162     -4.372243      3.060943
  C      -7.887438     -4.270510      1.585667
  O      -8.811572     -4.065736      0.816643
  C      -3.258398     -5.134528      6.673069
  C      -4.003663     -5.934466      7.546068
  C      -4.111456     -5.615663      8.904541
  C      -4.942977     -6.424945      9.827691
  O      -4.907968     -6.336791     11.041231
  C      -5.994730     -7.367930      9.201100
  O      -6.715536     -7.106857      8.282728
  F      -6.093300     -8.524892      9.881760
  C      -3.420646     -4.507809      9.427692
  C      -2.655429     -3.729548      8.575501
  C      -2.572052     -4.011927      7.198869
  C      -1.705927     -3.140235      6.388599
  O      -1.634317     -3.121750      5.166014
  H      -0.332099     -2.687294      2.533380
  H      -1.367443      1.464061      1.998809
  H      -3.763133      0.830884      1.836230
  H      -5.425719     -0.683602      1.541049
  H      -6.366002     -4.995146      5.949447
  H     -10.399423     -3.562649      5.424326
  H     -10.082231     -3.684545      2.932168
  H      -6.843611     -4.355541      1.213096
  H      -4.538430     -6.792584      7.138221
  H      -3.508228     -4.275519     10.488600
  H      -2.103624     -2.870355      8.963999
  H      -1.068109     -2.454490      6.996104
  N      -4.634341     -3.124466      4.962757
  H      -5.119945     -2.624291      5.717412
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.074802823506
  N      -2.815001     -3.658776      2.461557
  C      -2.216496     -4.558940      1.463111
  C      -2.121850     -5.959394      2.032436
  N      -3.375246     -6.286891      2.762353
  C      -4.503813     -6.602652      1.852460
  C      -5.792456     -6.447123      2.631581
  N      -5.738634     -5.199820      3.410986
  Mo     -4.013061     -4.346401      3.893355
  N      -3.200928     -5.481277      5.293701
  C      -2.525628     -6.751560      4.995227
  C      -3.150407     -7.364339      3.757373
  H      -2.618615     -7.443392      5.846294
  H      -1.445359     -6.564104      4.859247
  H      -4.124320     -7.794135      4.021789
  H      -2.525073     -8.165104      3.330926
  H      -6.648784     -6.450612      1.941827
  H      -5.956471     -7.294722      3.322104
  H      -4.480645     -5.882342      1.022884
  H      -4.399919     -7.616298      1.431427
  H      -1.207495     -4.216229      1.187469
  H      -2.821634     -4.529072      0.539279
  H      -1.300424     -5.992323      2.760934
  H      -1.921235     -6.708981      1.249395
  C      -2.461951     -2.296782      2.329332
  C      -1.115010     -1.929555      2.395401
  C      -0.720107     -0.591443      2.289842
  C       0.728828     -0.303162      2.455499
  O       1.563049     -1.142959      2.749440
  C       1.224913      1.121268      2.152717
  O       0.964194      1.770033      1.185901
  F       2.108399      1.540957      3.086527
  C      -1.674859      0.421102      2.093064
  C      -3.011869      0.064955      1.993358
  C      -3.424807     -1.273323      2.113375
  C      -4.856710     -1.538591      1.922226
  O      -5.430885     -2.596865      2.161216
  C      -6.989813     -4.761598      3.920550
  C      -7.165860     -4.660411      5.304025
  C      -8.369969     -4.202504      5.847638
  C      -8.526608     -4.008361      7.307127
  O      -9.589268     -3.935850      7.893050
  C      -7.228868     -3.728818      8.112056
  O      -6.268377     -3.123717      7.733880
  F      -7.332295     -4.154455      9.389240
  C      -9.455727     -3.906673      5.003353
  C      -9.292535     -4.007434      3.630794
  C      -8.065187     -4.404047      3.072271
  C      -7.906982     -4.327341      1.594450
  O      -8.839803     -4.163279      0.825997
  C      -3.244156     -5.142279      6.670506
  C      -4.011044     -5.936296      7.528497
  C      -4.126387     -5.627209      8.888978
  C      -4.980468     -6.428620      9.797510
  O      -4.949981     -6.357038     11.012363
  C      -6.052877     -7.336358      9.154030
  O      -6.763235     -7.041936      8.237456
  F      -6.182464     -8.500437      9.815574
  C      -3.422787     -4.534749      9.426791
  C      -2.637933     -3.761270      8.587652
  C      -2.544196     -4.034622      7.210215
  C      -1.663860     -3.160004      6.414650
  O      -1.569652     -3.141480      5.194341
  H      -0.349429     -2.683291      2.579675
  H      -1.378594      1.465504      2.006593
  H      -3.770838      0.828571      1.809063
  H      -5.428765     -0.675787      1.509810
  H      -6.346619     -4.954517      5.958306
  H     -10.395795     -3.567341      5.438992
  H     -10.098364     -3.736000      2.947212
  H      -6.862118     -4.389853      1.219433
  H      -4.554117     -6.783642      7.108926
  H      -3.517522     -4.308218     10.488363
  H      -2.077834     -2.912649      8.987567
  H      -1.041885     -2.471010      7.035546
  N      -4.609914     -3.108625      4.946290
  H      -5.052648     -2.553934      5.688500
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.074951727045
  N      -2.822673     -3.659848      2.465154
  C      -2.245492     -4.550881      1.444905
  C      -2.133201     -5.955333      2.001562
  N      -3.370482     -6.292828      2.754663
  C      -4.511299     -6.622857      1.864859
  C      -5.791103     -6.467227      2.658997
  N      -5.737546     -5.208955      3.422795
  Mo     -4.009677     -4.351970      3.893929
  N      -3.180801     -5.478606      5.287035
  C      -2.486069     -6.737066      4.979942
  C      -3.118271     -7.362736      3.751646
  H      -2.556568     -7.427697      5.833987
  H      -1.411790     -6.529503      4.827731
  H      -4.083147     -7.804393      4.029737
  H      -2.486778     -8.156310      3.320701
  H      -6.656073     -6.484003      1.980559
  H      -5.939441     -7.307237      3.362088
  H      -4.503869     -5.909490      1.028837
  H      -4.407786     -7.639546      1.451189
  H      -1.244811     -4.198697      1.151356
  H      -2.872742     -4.515748      0.536431
  H      -1.296620     -5.990205      2.712351
  H      -1.946683     -6.697590      1.208225
  C      -2.471337     -2.294516      2.332072
  C      -1.126493     -1.928837      2.419156
  C      -0.729741     -0.590698      2.311996
  C       0.715599     -0.299306      2.501920
  O       1.543138     -1.134278      2.826306
  C       1.216159      1.120878      2.184723
  O       0.964381      1.756619      1.206867
  F       2.092032      1.552347      3.120207
  C      -1.682078      0.418992      2.093843
  C      -3.017867      0.061934      1.975517
  C      -3.432910     -1.275327      2.095966
  C      -4.866459     -1.537157      1.889915
  O      -5.448117     -2.592105      2.119781
  C      -6.986947     -4.767360      3.934841
  C      -7.151721     -4.641628      5.317601
  C      -8.355422     -4.184101      5.862519
  C      -8.502676     -3.971367      7.320269
  O      -9.561491     -3.889287      7.912232
  C      -7.200435     -3.685611      8.114822
  O      -6.248990     -3.070279      7.731526
  F      -7.289165     -4.120405      9.391121
  C      -9.449908     -3.910930      5.021848
  C      -9.296441     -4.034351      3.649849
  C      -8.070608     -4.432074      3.088637
  C      -7.921691     -4.378021      1.608937
  O      -8.861019     -4.245234      0.842305
  C      -3.229961     -5.147582      6.667567
  C      -4.019031     -5.935385      7.509432
  C      -4.146017     -5.633332      8.870961
  C      -5.024941     -6.427296      9.762896
  O      -5.005123     -6.369034     10.978474
  C      -6.109519     -7.304814      9.098256
  O      -6.802772     -6.984841      8.177254
  F      -6.272053     -8.473180      9.744639
  C      -3.433501     -4.554630      9.423187
  C      -2.627259     -3.787017      8.598030
  C      -2.519164     -4.053771      7.220580
  C      -1.620846     -3.178632      6.440611
  O      -1.502619     -3.163116      5.223062
  H      -0.365545     -2.682907      2.620691
  H      -1.385123      1.463262      2.006342
  H      -3.773947      0.824866      1.776392
  H      -5.429378     -0.668706      1.476053
  H      -6.325663     -4.918331      5.970991
  H     -10.389430     -3.571722      5.458902
  H     -10.109537     -3.780653      2.967915
  H      -6.876792     -4.426260      1.230973
  H      -4.568886     -6.772202      7.077428
  H      -3.538722     -4.332007     10.484728
  H      -2.061331     -2.947836      9.009782
  H      -1.014415     -2.487253      7.074367
  N      -4.584694     -3.090595      4.928302
  H      -4.985683     -2.482631      5.651609
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.075118826368
  N      -2.834028     -3.662414      2.466642
  C      -2.278250     -4.545889      1.427528
  C      -2.147760     -5.952102      1.974397
  N      -3.367306     -6.298548      2.750344
  C      -4.519778     -6.644318      1.883138
  C      -5.790524     -6.488312      2.691176
  N      -5.738704     -5.220526      3.439205
  Mo     -4.009919     -4.357322      3.897569
  N      -3.163279     -5.473893      5.284815
  C      -2.448631     -6.718693      4.967215
  C      -3.088034     -7.358191      3.750504
  H      -2.493900     -7.408733      5.823279
  H      -1.381407     -6.489593      4.797892
  H      -4.043470     -7.811035      4.042969
  H      -2.450623     -8.145259      3.315963
  H      -6.662027     -6.516699      2.021652
  H      -5.926438     -7.321183      3.405146
  H      -4.530367     -5.939340      1.039883
  H      -4.416543     -7.664745      1.478544
  H      -1.287598     -4.183586      1.113561
  H      -2.928092     -4.508755      0.535272
  H      -1.296629     -5.988005      2.667513
  H      -1.974958     -6.688507      1.172491
  C      -2.483356     -2.294683      2.333228
  C      -1.139477     -1.932102      2.431561
  C      -0.740372     -0.594178      2.322697
  C       0.703307     -0.301356      2.522598
  O       1.527902     -1.134163      2.858408
  C       1.202017      1.120929      2.211659
  O       0.960869      1.753506      1.229405
  F       2.059805      1.559669      3.161175
  C      -1.691473      0.414246      2.094412
  C      -3.026790      0.058057      1.966709
  C      -3.444411     -1.278444      2.086926
  C      -4.879193     -1.536052      1.873223
  O      -5.466330     -2.588866      2.094887
  C      -6.987666     -4.770556      3.944897
  C      -7.154262     -4.626738      5.325741
  C      -8.361062     -4.164193      5.860571
  C      -8.513584     -3.935326      7.315400
  O      -9.575332     -3.839387      7.900798
  C      -7.215930     -3.652817      8.114408
  O      -6.265347     -3.032470      7.737801
  F      -7.315187     -4.080137      9.393429
  C      -9.453578     -3.903256      5.014032
  C      -9.296520     -4.044155      3.644220
  C      -8.069118     -4.447517      3.091051
  C      -7.914057     -4.409239      1.611530
  O      -8.850030     -4.287889      0.839235
  C      -3.210253     -5.150176      6.668329
  C      -4.014614     -5.934165      7.498459
  C      -4.142635     -5.643080      8.862935
  C      -5.035705     -6.436958      9.743407
  O      -5.013045     -6.399211     10.959192
  C      -6.138505     -7.278002      9.062751
  O      -6.825653     -6.926958      8.148682
  F      -6.331986     -8.452093      9.691968
  C      -3.419246     -4.579508      9.427027
  C      -2.599496     -3.814636      8.611926
  C      -2.486515     -4.070984      7.232843
  C      -1.569444     -3.197152      6.468542
  O      -1.431624     -3.181772      5.253791
  H      -0.381951     -2.687189      2.641975
  H      -1.393051      1.457867      2.005593
  H      -3.780167      0.822018      1.761249
  H      -5.436423     -0.661871      1.463330
  H      -6.329150     -4.893018      5.984385
  H     -10.394607     -3.560316      5.444755
  H     -10.107968     -3.799616      2.956892
  H      -6.866641     -4.456782      1.239888
  H      -4.573017     -6.759454      7.055477
  H      -3.525855     -4.365244     10.490267
  H      -2.025704     -2.986137      9.034239
  H      -0.973270     -2.508416      7.114137
  N      -4.566469     -3.078340      4.918405
  H      -4.934649     -2.432476      5.625735
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.075087439545
  N      -2.843110     -3.665260      2.461048
  C      -2.300253     -4.546821      1.414163
  C      -2.157751     -5.950628      1.960250
  N      -3.365269     -6.300259      2.749140
  C      -4.523485     -6.660133      1.898738
  C      -5.789751     -6.502584      2.711882
  N      -5.743404     -5.228363      3.445982
  Mo     -4.016676     -4.357178      3.896285
  N      -3.160917     -5.459966      5.286729
  C      -2.430356     -6.693502      4.964078
  C      -3.071026     -7.346432      3.757444
  H      -2.457163     -7.382121      5.821909
  H      -1.368647     -6.447488      4.784314
  H      -4.020926     -7.805074      4.058813
  H      -2.428326     -8.131242      3.325978
  H      -6.662213     -6.538938      2.043830
  H      -5.921468     -7.329749      3.433293
  H      -4.547895     -5.964113      1.048235
  H      -4.419553     -7.684823      1.504889
  H      -1.318542     -4.176404      1.083502
  H      -2.965728     -4.513382      0.533232
  H      -1.298683     -5.985964      2.643448
  H      -1.992280     -6.685808      1.155413
  C      -2.490340     -2.297030      2.328393
  C      -1.145755     -1.939890      2.429250
  C      -0.742965     -0.602542      2.321477
  C       0.701495     -0.311628      2.518094
  O       1.528648     -1.149466      2.832156
  C       1.193209      1.117649      2.230967
  O       0.968009      1.753885      1.248112
  F       2.030445      1.555276      3.200989
  C      -1.693578      0.407386      2.095528
  C      -3.029404      0.055090      1.966757
  C      -3.451030     -1.280932      2.083749
  C      -4.885732     -1.533426      1.868702
  O      -5.475593     -2.585940      2.082836
  C      -6.990937     -4.774416      3.948257
  C      -7.156678     -4.628592      5.328683
  C      -8.363042     -4.158739      5.858808
  C      -8.516077     -3.927189      7.313413
  O      -9.579576     -3.817342      7.894440
  C      -7.220451     -3.669848      8.116906
  O      -6.241480     -3.098608      7.734856
  F      -7.311773     -4.142942      9.380850
  C      -9.452491     -3.893190      5.010846
  C      -9.294730     -4.038858      3.641680
  C      -8.069369     -4.449954      3.090437
  C      -7.911210     -4.416592      1.611062
  O      -8.843636     -4.284140      0.837069
  C      -3.203747     -5.137363      6.670533
  C      -4.021471     -5.915412      7.493472
  C      -4.150989     -5.628982      8.859559
  C      -5.051141     -6.427250      9.733485
  O      -5.020338     -6.409353     10.948574
  C      -6.160497     -7.246744      9.039729
  O      -6.829275     -6.889358      8.114794
  F      -6.354913     -8.437570      9.641742
  C      -3.420941     -4.576413      9.430447
  C      -2.589896     -3.816456      8.622055
  C      -2.471102     -4.068369      7.242272
  C      -1.531316     -3.201624      6.493972
  O      -1.375442     -3.186622      5.282289
  H      -0.390495     -2.697032      2.639956
  H      -1.392020      1.449775      2.007125
  H      -3.779720      0.822786      1.764599
  H      -5.441374     -0.654495      1.467199
  H      -6.331765     -4.894412      5.987107
  H     -10.391861     -3.545228      5.440689
  H     -10.103770     -3.791398      2.952518
  H      -6.864604     -4.489809      1.241480
  H      -4.586896     -6.731048      7.042266
  H      -3.528308     -4.367455     10.494750
  H      -2.011061     -2.995521      9.051723
  H      -0.939258     -2.520939      7.150144
  N      -4.564860     -3.069898      4.910437
  H      -4.920562     -2.412030      5.613046
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.075349403595
  N      -2.844022     -3.666534      2.453911
  C      -2.302155     -4.547150      1.406539
  C      -2.156545     -5.949803      1.953362
  N      -3.361045     -6.300717      2.744442
  C      -4.519742     -6.667011      1.898103
  C      -5.785463     -6.510577      2.712078
  N      -5.743489     -5.234139      3.439946
  Mo     -4.020137     -4.359493      3.890463
  N      -3.161665     -5.455116      5.283671
  C      -2.423467     -6.683633      4.960598
  C      -3.062167     -7.341997      3.756466
  H      -2.443792     -7.372652      5.818438
  H      -1.363449     -6.431131      4.779297
  H      -4.010077     -7.803524      4.059805
  H      -2.416904     -8.126071      3.327331
  H      -6.657974     -6.552141      2.043930
  H      -5.914956     -7.335831      3.436214
  H      -4.549537     -5.974840      1.044611
  H      -4.413802     -7.693246      1.508565
  H      -1.322658     -4.175288      1.071055
  H      -2.970402     -4.515551      0.527447
  H      -1.295819     -5.984777      2.634604
  H      -1.991260     -6.685065      1.148365
  C      -2.490366     -2.298733      2.326709
  C      -1.144729     -1.943040      2.422794
  C      -0.741597     -0.605397      2.321571
  C       0.704762     -0.317412      2.509533
  O       1.536774     -1.162891      2.787794
  C       1.194177      1.114811      2.234980
  O       0.964620      1.760361      1.259463
  F       2.033292      1.544386      3.207603
  C      -1.693255      0.406733      2.107698
  C      -3.029648      0.056311      1.983437
  C      -3.451677     -1.280582      2.093442
  C      -4.885572     -1.532122      1.882657
  O      -5.473159     -2.587350      2.091775
  C      -6.989566     -4.782530      3.946421
  C      -7.148724     -4.640165      5.327650
  C      -8.350480     -4.164531      5.863182
  C      -8.497188     -3.933242      7.319192
  O      -9.559542     -3.815689      7.901494
  C      -7.198982     -3.692786      8.121937
  O      -6.225190     -3.105607      7.750069
  F      -7.319914     -4.109590      9.402664
  C      -9.441795     -3.891843      5.020136
  C      -9.290763     -4.036451      3.649973
  C      -8.069988     -4.452857      3.092747
  C      -7.919391     -4.423624      1.612443
  O      -8.853158     -4.271747      0.843920
  C      -3.207323     -5.130878      6.666112
  C      -4.033871     -5.903395      7.486098
  C      -4.171813     -5.612606      8.850402
  C      -5.075907     -6.411051      9.721310
  O      -5.050082     -6.392650     10.936275
  C      -6.164678     -7.250910      9.020123
  O      -6.835655     -6.907071      8.091752
  F      -6.365464     -8.429952      9.645037
  C      -3.443732     -4.560356      9.423160
  C      -2.603864     -3.806400      8.618377
  C      -2.475215     -4.063315      7.240187
  C      -1.524610     -3.202830      6.498529
  O      -1.358288     -3.189359      5.288313
  H      -0.388440     -2.701588      2.624697
  H      -1.391121      1.449296      2.024178
  H      -3.779988      0.826356      1.790718
  H      -5.444553     -0.651753      1.489251
  H      -6.320879     -4.909179      5.980704
  H     -10.377418     -3.540175      5.455044
  H     -10.101781     -3.784895      2.964611
  H      -6.876664     -4.516043      1.236623
  H      -4.599924     -6.716704      7.031652
  H      -3.557047     -4.348736     10.486348
  H      -2.026273     -2.985681      9.050012
  H      -0.932118     -2.527129      7.159443
  N      -4.568945     -3.077109      4.910969
  H      -4.927841     -2.430447      5.622428
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6610.164024262270
  N      -2.850402     -3.671834      2.454708
  C      -2.313006     -4.549462      1.402947
  C      -2.163800     -5.953797      1.946026
  N      -3.363228     -6.307241      2.744937
  C      -4.526098     -6.677185      1.904659
  C      -5.787607     -6.522027      2.726632
  N      -5.743548     -5.243262      3.449927
  Mo     -4.020269     -4.370480      3.895163
  N      -3.149077     -5.463063      5.281810
  C      -2.406902     -6.687811      4.953441
  C      -3.053261     -7.349262      3.753962
  H      -2.416417     -7.377757      5.811118
  H      -1.349191     -6.431140      4.763862
  H      -3.997001     -7.814084      4.065370
  H      -2.409901     -8.132057      3.319916
  H      -6.664368     -6.568713      2.063960
  H      -5.911086     -7.346008      3.453433
  H      -4.561779     -5.986663      1.050005
  H      -4.420147     -7.703509      1.515264
  H      -1.334233     -4.179502      1.061933
  H      -2.984894     -4.515833      0.526496
  H      -1.297946     -5.989108      2.620923
  H      -2.002446     -6.687883      1.139118
  C      -2.499901     -2.303937      2.333354
  C      -1.153819     -1.944551      2.417333
  C      -0.754776     -0.605675      2.320988
  C       0.693986     -0.318425      2.493922
  O       1.528352     -1.162953      2.769726
  C       1.180200      1.119765      2.246898
  O       0.941563      1.787904      1.288516
  F       2.017601      1.532476      3.227476
  C      -1.709938      0.406518      2.123359
  C      -3.046718      0.053720      2.009639
  C      -3.464406     -1.284919      2.115125
  C      -4.898907     -1.540046      1.916435
  O      -5.480818     -2.599261      2.124468
  C      -6.992164     -4.778859      3.941797
  C      -7.173026     -4.630545      5.320212
  C      -8.381566     -4.149094      5.836330
  C      -8.555267     -3.912606      7.288952
  O      -9.629151     -3.794343      7.849058
  C      -7.275865     -3.626001      8.109647
  O      -6.312810     -3.015982      7.746279
  F      -7.406683     -4.026847      9.394003
  C      -9.458952     -3.876937      4.974853
  C      -9.286013     -4.022791      3.607705
  C      -8.057430     -4.443870      3.071599
  C      -7.882769     -4.417693      1.594127
  O      -8.801871     -4.250286      0.810997
  C      -3.188379     -5.139891      6.664310
  C      -4.007693     -5.914354      7.490378
  C      -4.127789     -5.632897      8.857852
  C      -5.019317     -6.433986      9.737119
  O      -4.986286     -6.407693     10.952196
  C      -6.139869     -7.245467      9.051308
  O      -6.829678     -6.875201      8.147142
  F      -6.359165     -8.418633      9.678901
  C      -3.390390     -4.584106      9.427831
  C      -2.560060     -3.826716      8.616408
  C      -2.447853     -4.077595      7.235745
  C      -1.505870     -3.216923      6.485935
  O      -1.345380     -3.202247      5.274687
  H      -0.393375     -2.702698      2.605296
  H      -1.411067      1.450646      2.044360
  H      -3.800800      0.822860      1.827862
  H      -5.464769     -0.659821      1.532187
  H      -6.358091     -4.904772      5.986991
  H     -10.400501     -3.521279      5.393756
  H     -10.085083     -3.769716      2.909030
  H      -6.833365     -4.503169      1.235174
  H      -4.578764     -6.725637      7.038247
  H      -3.490114     -4.377693     10.493355
  H      -1.975255     -3.009335      9.044955
  H      -0.907087     -2.542441      7.144165
  N      -4.562723     -3.094898      4.927956
  H      -4.918602     -2.459855      5.651325
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.073055069687
  N      -2.856582     -3.682744      2.457185
  C      -2.328663     -4.556242      1.397798
  C      -2.179010     -5.965631      1.934146
  N      -3.373346     -6.318704      2.746333
  C      -4.543012     -6.688617      1.910502
  C      -5.798022     -6.530604      2.744984
  N      -5.743690     -5.249351      3.464940
  Mo     -4.017129     -4.389660      3.902526
  N      -3.124868     -5.478841      5.276181
  C      -2.382244     -6.701883      4.939571
  C      -3.047271     -7.367069      3.747895
  H      -2.374945     -7.392666      5.797747
  H      -1.327338     -6.444661      4.733819
  H      -3.984650     -7.834483      4.074777
  H      -2.412132     -8.150465      3.303930
  H      -6.682419     -6.581516      2.091764
  H      -5.915434     -7.354013      3.473859
  H      -4.581327     -5.999169      1.054987
  H      -4.440201     -7.714208      1.518379
  H      -1.347358     -4.197429      1.047954
  H      -3.004623     -4.515352      0.524304
  H      -1.304367     -6.003137      2.598033
  H      -2.025992     -6.698951      1.124977
  C      -2.513440     -2.315381      2.347350
  C      -1.167611     -1.944431      2.409716
  C      -0.778605     -0.603144      2.321428
  C       0.674313     -0.316986      2.468813
  O       1.511253     -1.157892      2.753900
  C       1.160865      1.128446      2.270493
  O       0.913223      1.836299      1.341869
  F       1.991439      1.508627      3.266961
  C      -1.740000      0.407731      2.150981
  C      -3.076661      0.047374      2.055159
  C      -3.483753     -1.294791      2.153880
  C      -4.919282     -1.560140      1.977648
  O      -5.489794     -2.626963      2.187379
  C      -6.999508     -4.765153      3.931644
  C      -7.235834     -4.619187      5.303643
  C      -8.464554     -4.142297      5.778824
  C      -8.709255     -3.913972      7.223249
  O      -9.810851     -3.815627      7.728577
  C      -7.483677     -3.528893      8.095077
  O      -6.549086     -2.859024      7.763643
  F      -7.642033     -3.917611      9.378853
  C      -9.509670     -3.870132      4.874635
  C      -9.281328     -4.000880      3.514812
  C      -8.030595     -4.416458      3.027342
  C      -7.795914     -4.374894      1.559410
  O      -8.680791     -4.179809      0.742823
  C      -3.146532     -5.154958      6.659208
  C      -3.946640     -5.930144      7.504894
  C      -4.016208     -5.669964      8.878819
  C      -4.878521     -6.465717      9.783408
  O      -4.810695     -6.428287     10.998365
  C      -6.087915     -7.193049      9.151424
  O      -6.817586     -6.748928      8.313629
  F      -6.349350     -8.351049      9.782343
  C      -3.247159     -4.632538      9.437165
  C      -2.443470     -3.869523      8.605030
  C      -2.380759     -4.106676      7.219349
  C      -1.465337     -3.248349      6.443333
  O      -1.325475     -3.230224      5.229027
  H      -0.398484     -2.700040      2.572991
  H      -1.449294      1.455722      2.080081
  H      -3.839356      0.812191      1.890604
  H      -5.498946     -0.681914      1.608136
  H      -6.452198     -4.908525      6.000422
  H     -10.468660     -3.517387      5.257685
  H     -10.051948     -3.742041      2.787011
  H      -6.730324     -4.427303      1.242404
  H      -4.534079     -6.735973      7.063094
  H      -3.308078     -4.436558     10.507364
  H      -1.835827     -3.061721      9.020827
  H      -0.847839     -2.575230      7.091251
  N      -4.544132     -3.127201      4.960246
  H      -4.894498     -2.520461      5.710073
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.075253900204
  N      -2.851126     -3.673443      2.459316
  C      -2.321095     -4.548424      1.402138
  C      -2.174347     -5.956897      1.940414
  N      -3.373998     -6.307542      2.745476
  C      -4.539091     -6.676444      1.903951
  C      -5.799187     -6.517306      2.728907
  N      -5.748343     -5.236325      3.451815
  Mo     -4.021618     -4.372994      3.896566
  N      -3.142341     -5.463468      5.278455
  C      -2.401499     -6.689174      4.947010
  C      -3.058641     -7.353110      3.751926
  H      -2.404000     -7.377611      5.806191
  H      -1.345409     -6.433734      4.747780
  H      -4.000415     -7.817091      4.070812
  H      -2.420345     -8.137401      3.313857
  H      -6.678918     -6.563571      2.069864
  H      -5.921775     -7.340838      3.456377
  H      -4.571027     -5.985945      1.049225
  H      -4.434575     -7.702269      1.513518
  H      -1.340441     -4.185372      1.057092
  H      -2.995778     -4.509146      0.528059
  H      -1.304519     -5.994772      2.609940
  H      -2.019004     -6.690612      1.132375
  C      -2.502584     -2.306051      2.346988
  C      -1.156777     -1.942013      2.423440
  C      -0.761976     -0.601972      2.335011
  C       0.687962     -0.316201      2.502142
  O       1.525361     -1.163392      2.764911
  C       1.177828      1.122487      2.267822
  O       0.945003      1.800821      1.314187
  F       2.024224      1.517582      3.246160
  C      -1.718322      0.410613      2.149898
  C      -3.055351      0.055233      2.041086
  C      -3.468957     -1.284661      2.140284
  C      -4.905031     -1.543584      1.948689
  O      -5.483421     -2.606086      2.155844
  C      -7.003299     -4.770523      3.935355
  C      -7.207746     -4.613224      5.309948
  C      -8.425660     -4.134126      5.806007
  C      -8.625885     -3.883651      7.251957
  O      -9.707734     -3.779056      7.797672
  C      -7.358443     -3.591628      8.094062
  O      -6.385207     -2.994375      7.737473
  F      -7.499367     -4.005601      9.372616
  C      -9.491692     -3.870359      4.923870
  C      -9.297003     -4.024585      3.560819
  C      -8.057779     -4.445563      3.049136
  C      -7.860564     -4.432381      1.574743
  O      -8.772313     -4.307266      0.774202
  C      -3.169781     -5.141464      6.663212
  C      -3.984101     -5.910789      7.499054
  C      -4.078630     -5.637596      8.869437
  C      -4.965594     -6.423908      9.761035
  O      -4.900525     -6.415246     10.976027
  C      -6.120099     -7.211845      9.101520
  O      -6.812665     -6.828114      8.205134
  F      -6.321432     -8.398678      9.702983
  C      -3.317254     -4.599127      9.433280
  C      -2.495808     -3.844250      8.610985
  C      -2.410155     -4.089687      7.228009
  C      -1.477790     -3.234655      6.463105
  O      -1.328666     -3.217764      5.250534
  H      -0.393402     -2.700113      2.600172
  H      -1.422549      1.456717      2.077316
  H      -3.813046      0.822820      1.867325
  H      -5.476704     -0.663341      1.573473
  H      -6.402023     -4.880018      5.992431
  H     -10.441212     -3.513264      5.325683
  H     -10.085620     -3.779158      2.847774
  H      -6.809961     -4.553307      1.229065
  H      -4.568685     -6.715600      7.051620
  H      -3.397057     -4.395646     10.500832
  H      -1.894982     -3.034402      9.032199
  H      -0.870152     -2.559770      7.115747
  N      -4.555016     -3.104415      4.943621
  H      -4.909947     -2.490761      5.685923
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.074249302601
  N      -2.851732     -3.676336      2.454950
  C      -2.307149     -4.553316      1.408108
  C      -2.155651     -5.955198      1.954836
  N      -3.356147     -6.311781      2.749601
  C      -4.513428     -6.698044      1.909384
  C      -5.778354     -6.549360      2.726949
  N      -5.748885     -5.261524      3.435659
  Mo     -4.033809     -4.374709      3.887157
  N      -3.162200     -5.453793      5.282905
  C      -2.408874     -6.673457      4.962912
  C      -3.045140     -7.344291      3.765734
  H      -2.417596     -7.358407      5.823294
  H      -1.353538     -6.408339      4.775181
  H      -3.988529     -7.811412      4.074650
  H      -2.394697     -8.125151      3.338537
  H      -6.654239     -6.612852      2.065827
  H      -5.890122     -7.366567      3.462730
  H      -4.552832     -6.013758      1.050083
  H      -4.396217     -7.726508      1.529890
  H      -1.330387     -4.177330      1.071402
  H      -2.975795     -4.524854      0.529410
  H      -1.293365     -5.986270      2.633633
  H      -1.989423     -6.690645      1.150666
  C      -2.501934     -2.307726      2.336689
  C      -1.155482     -1.950610      2.410063
  C      -0.757931     -0.610376      2.322106
  C       0.689687     -0.319683      2.485458
  O       1.532897     -1.167580      2.717950
  C       1.161522      1.123346      2.244400
  O       0.898316      1.801097      1.300175
  F       2.007353      1.534287      3.220256
  C      -1.715002      0.402672      2.140020
  C      -3.052374      0.051039      2.034379
  C      -3.468896     -1.288241      2.133244
  C      -4.902206     -1.544260      1.939014
  O      -5.478510     -2.607243      2.140711
  C      -6.994510     -4.802360      3.929602
  C      -7.140537     -4.653632      5.308721
  C      -8.321051     -4.141975      5.849269
  C      -8.429919     -3.888057      7.302950
  O      -9.472717     -3.727816      7.910292
  C      -7.100598     -3.692290      8.062331
  O      -6.102288     -3.189596      7.635319
  F      -7.188848     -4.110492      9.344160
  C      -9.411584     -3.839937      5.013202
  C      -9.276237     -3.999423      3.641890
  C      -8.070614     -4.451110      3.077871
  C      -7.929552     -4.428691      1.596090
  O      -8.855890     -4.199738      0.837771
  C      -3.216197     -5.127684      6.663696
  C      -4.053720     -5.892889      7.477889
  C      -4.206722     -5.591619      8.837753
  C      -5.120493     -6.387465      9.702215
  O      -5.121529     -6.351510     10.916823
  C      -6.167934     -7.269062      8.990699
  O      -6.835203     -6.951365      8.051139
  F      -6.380835     -8.425466      9.655140
  C      -3.484685     -4.535669      9.411030
  C      -2.630330     -3.791358      8.612563
  C      -2.484045     -4.059927      7.238145
  C      -1.523935     -3.204572      6.498746
  O      -1.347839     -3.197818      5.290309
  H      -0.393714     -2.709755      2.585943
  H      -1.416070      1.446374      2.066363
  H      -3.807358      0.821450      1.863820
  H      -5.473857     -0.665689      1.563105
  H      -6.309735     -4.931068      5.957714
  H     -10.331070     -3.455469      5.454666
  H     -10.084241     -3.727753      2.960775
  H      -6.888412     -4.505090      1.214812
  H      -4.617771     -6.705856      7.019788
  H      -3.610231     -4.316592     10.471243
  H      -2.056735     -2.968832      9.045342
  H      -0.939909     -2.523458      7.159535
  N      -4.583280     -3.110398      4.931786
  H      -4.954217     -2.505599      5.674400
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.075824846386
  N      -2.858954     -3.675762      2.455087
  C      -2.328704     -4.551144      1.399588
  C      -2.173618     -5.955087      1.941684
  N      -3.365939     -6.310451      2.750355
  C      -4.531151     -6.696044      1.919915
  C      -5.789319     -6.543085      2.747849
  N      -5.752091     -5.254850      3.454923
  Mo     -4.032483     -4.375363      3.895389
  N      -3.143260     -5.451884      5.281252
  C      -2.388958     -6.668619      4.951338
  C      -3.041058     -7.343578      3.763289
  H      -2.381256     -7.354055      5.812242
  H      -1.336965     -6.400143      4.748163
  H      -3.979104     -7.812223      4.086016
  H      -2.396151     -8.125017      3.329047
  H      -6.670223     -6.605558      2.092181
  H      -5.899584     -7.359885      3.484680
  H      -4.576387     -6.013039      1.059736
  H      -4.419148     -7.724973      1.539540
  H      -1.353801     -4.180086      1.049673
  H      -3.007586     -4.518836      0.528466
  H      -1.302276     -5.989107      2.609208
  H      -2.017885     -6.689647      1.134347
  C      -2.507193     -2.308558      2.342189
  C      -1.158909     -1.952231      2.401637
  C      -0.760175     -0.612567      2.317042
  C       0.691874     -0.329551      2.463085
  O       1.534503     -1.183041      2.680035
  C       1.171417      1.114345      2.242831
  O       0.923578      1.802224      1.301149
  F       2.033695      1.498853      3.214021
  C      -1.717118      0.404031      2.153095
  C      -3.056274      0.054796      2.060372
  C      -3.473514     -1.284678      2.155719
  C      -4.908805     -1.538997      1.976190
  O      -5.483973     -2.603511      2.178178
  C      -7.003832     -4.783791      3.931383
  C      -7.198881     -4.642256      5.307635
  C      -8.404875     -4.144121      5.811416
  C      -8.590546     -3.911741      7.262791
  O      -9.668103     -3.785399      7.814365
  C      -7.313529     -3.664925      8.098196
  O      -6.330715     -3.079954      7.746283
  F      -7.468147     -4.070191      9.377350
  C      -9.466975     -3.845986      4.937240
  C      -9.280641     -3.989925      3.571350
  C      -8.052871     -4.430180      3.048646
  C      -7.859782     -4.400668      1.573456
  O      -8.765768     -4.213332      0.779545
  C      -3.177366     -5.127894      6.663605
  C      -4.004365     -5.892769      7.490329
  C      -4.120923     -5.608169      8.857191
  C      -5.017247     -6.402763      9.737874
  O      -4.989249     -6.370601     10.952772
  C      -6.122624     -7.234357      9.051900
  O      -6.791442     -6.891937      8.121747
  F      -6.321926     -8.412878      9.677533
  C      -3.374440     -4.564607      9.424865
  C      -2.535975     -3.817246      8.612636
  C      -2.424643     -4.073111      7.232740
  C      -1.474231     -3.222118      6.480671
  O      -1.309561     -3.213687      5.270500
  H      -0.395787     -2.713686      2.562842
  H      -1.417737      1.448377      2.082946
  H      -3.812303      0.827177      1.902669
  H      -5.484362     -0.657468      1.611700
  H      -6.394403     -4.930154      5.982318
  H     -10.406497     -3.474758      5.347932
  H     -10.066294     -3.719769      2.863992
  H      -6.810880     -4.521104      1.223807
  H      -4.583641     -6.697711      7.037142
  H      -3.471575     -4.355846     10.490141
  H      -1.944118     -3.004345      9.039714
  H      -0.875058     -2.547407      7.137616
  N      -4.564563     -3.113236      4.951538
  H      -4.922408     -2.514573      5.704992
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.075085174199
  N      -2.858256     -3.672483      2.453018
  C      -2.341860     -4.544181      1.386532
  C      -2.182898     -5.951966      1.920587
  N      -3.369154     -6.308995      2.740318
  C      -4.538458     -6.697393      1.914860
  C      -5.792809     -6.541719      2.747958
  N      -5.751347     -5.251255      3.451424
  Mo     -4.030409     -4.373327      3.888472
  N      -3.132583     -5.446850      5.269104
  C      -2.373182     -6.660242      4.935382
  C      -3.032425     -7.341271      3.752468
  H      -2.354625     -7.343811      5.798132
  H      -1.324460     -6.386042      4.722453
  H      -3.965837     -7.813241      4.083845
  H      -2.388238     -8.121229      3.314859
  H      -6.678065     -6.606330      2.097588
  H      -5.898756     -7.356294      3.487995
  H      -4.585910     -6.016248      1.053241
  H      -4.427904     -7.726800      1.535263
  H      -1.369034     -4.174487      1.027573
  H      -3.030396     -4.506309      0.523173
  H      -1.304048     -5.989197      2.578249
  H      -2.036595     -6.683331      1.108615
  C      -2.504537     -2.305378      2.344745
  C      -1.156491     -1.949373      2.412159
  C      -0.756510     -0.610002      2.330032
  C       0.695933     -0.330088      2.485070
  O       1.533054     -1.182792      2.727060
  C       1.184798      1.112115      2.269937
  O       0.928796      1.812422      1.339012
  F       2.002538      1.510111      3.272495
  C      -1.711662      0.407365      2.162075
  C      -3.050975      0.058673      2.062205
  C      -3.469432     -1.280420      2.154569
  C      -4.906467     -1.533338      1.969796
  O      -5.485528     -2.597170      2.167199
  C      -7.003937     -4.783622      3.935451
  C      -7.199948     -4.629745      5.311218
  C      -8.411023     -4.139251      5.812866
  C      -8.602828     -3.898019      7.262155
  O      -9.682441     -3.781059      7.810842
  C      -7.329842     -3.649781      8.107756
  O      -6.338835     -3.076095      7.760589
  F      -7.474798     -4.096260      9.374662
  C      -9.476779     -3.860906      4.936260
  C      -9.290178     -4.016170      3.572109
  C      -8.058386     -4.450241      3.053255
  C      -7.867535     -4.443979      1.578261
  O      -8.781606     -4.317731      0.781206
  C      -3.167375     -5.125911      6.653736
  C      -4.005007     -5.882510      7.477363
  C      -4.116174     -5.604213      8.846318
  C      -5.020918     -6.384930      9.728522
  O      -4.970509     -6.373770     10.943777
  C      -6.150803     -7.192705      9.051915
  O      -6.874835     -6.799255      8.184989
  F      -6.396615     -8.340903      9.712312
  C      -3.351039     -4.575034      9.418146
  C      -2.504987     -3.834207      8.607522
  C      -2.399514     -4.084810      7.226657
  C      -1.441621     -3.241601      6.475743
  O      -1.266699     -3.238620      5.266915
  H      -0.395076     -2.712061      2.576890
  H      -1.411987      1.452311      2.094911
  H      -3.806310      0.831294      1.901312
  H      -5.478807     -0.648045      1.607863
  H      -6.393726     -4.905538      5.988021
  H     -10.420351     -3.495757      5.343539
  H     -10.080048     -3.763170      2.863105
  H      -6.823129     -4.604145      1.228732
  H      -4.593116     -6.679081      7.021260
  H      -3.443467     -4.369166     10.484381
  H      -1.900195     -3.031953      9.037237
  H      -0.844154     -2.566192      7.136098
  N      -4.549293     -3.103484      4.941036
  H      -4.887460     -2.489241      5.690483
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.076045613659
  N      -2.860436     -3.674383      2.453730
  C      -2.345053     -4.544794      1.385711
  C      -2.181884     -5.952094      1.919150
  N      -3.365494     -6.312258      2.740978
  C      -4.534326     -6.707404      1.918300
  C      -5.788267     -6.554504      2.752167
  N      -5.751419     -5.261238      3.450181
  Mo     -4.033745     -4.376609      3.886764
  N      -3.132194     -5.444759      5.268239
  C      -2.366599     -6.654419      4.935807
  C      -3.023686     -7.340506      3.755052
  H      -2.343937     -7.336110      5.799764
  H      -1.319790     -6.374626      4.721082
  H      -3.955061     -7.815308      4.088111
  H      -2.376436     -8.118615      3.318577
  H      -6.674326     -6.625477      2.103709
  H      -5.888834     -7.366554      3.495673
  H      -4.585460     -6.028732      1.054946
  H      -4.420212     -7.737505      1.541709
  H      -1.374412     -4.171844      1.024733
  H      -3.036096     -4.508374      0.524364
  H      -1.301811     -5.987630      2.575151
  H      -2.035729     -6.682818      1.106608
  C      -2.507607     -2.306693      2.345924
  C      -1.159932     -1.950429      2.414270
  C      -0.760864     -0.610556      2.333323
  C       0.691056     -0.329065      2.489228
  O       1.528721     -1.181020      2.731236
  C       1.176595      1.114671      2.277153
  O       0.939413      1.806834      1.335421
  F       2.014506      1.502035      3.267460
  C      -1.717034      0.405968      2.165893
  C      -3.056058      0.056494      2.065340
  C      -3.473608     -1.282952      2.156417
  C      -4.910290     -1.536930      1.970565
  O      -5.488243     -2.601617      2.165500
  C      -7.002528     -4.795697      3.937824
  C      -7.187125     -4.640040      5.314479
  C      -8.391754     -4.144220      5.824556
  C      -8.565602     -3.895873      7.274667
  O      -9.637884     -3.763532      7.834411
  C      -7.280103     -3.655766      8.102474
  O      -6.292082     -3.085329      7.741678
  F      -7.426945     -4.062616      9.382559
  C      -9.463742     -3.863979      4.956457
  C      -9.288779     -4.022910      3.590949
  C      -8.062303     -4.461002      3.062541
  C      -7.882368     -4.456183      1.586218
  O      -8.796206     -4.289434      0.796552
  C      -3.173591     -5.123714      6.652457
  C      -4.019809     -5.876512      7.470099
  C      -4.142457     -5.593660      8.837188
  C      -5.058075     -6.370751      9.711939
  O      -5.026473     -6.349976     10.927433
  C      -6.181404     -7.177904      9.023906
  O      -6.857624     -6.811079      8.107987
  F      -6.398044     -8.355839      9.641868
  C      -3.380443     -4.564746      9.412671
  C      -2.524492     -3.828634      8.607904
  C      -2.407372     -4.083182      7.228615
  C      -1.441960     -3.242376      6.482865
  O      -1.257931     -3.244259      5.275475
  H      -0.398224     -2.712746      2.579008
  H      -1.418048      1.451041      2.099702
  H      -3.811739      0.828833      1.904965
  H      -5.483312     -0.651681      1.609929
  H      -6.375099     -4.914156      5.985234
  H     -10.402170     -3.493869      5.370785
  H     -10.083360     -3.768105      2.887868
  H      -6.835507     -4.581680      1.230142
  H      -4.606694     -6.671968      7.010472
  H      -3.482341     -4.355480     10.477392
  H      -1.922018     -3.026508      9.040954
  H      -0.850705     -2.564275      7.145429
  N      -4.552272     -3.106222      4.938771
  H      -4.887942     -2.490588      5.688222
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.076061818213
  N      -2.872486     -3.676057      2.457344
  C      -2.356194     -4.542647      1.387902
  C      -2.184451     -5.948111      1.920219
  N      -3.361641     -6.315673      2.745191
  C      -4.531180     -6.722654      1.930469
  C      -5.783907     -6.578480      2.768791
  N      -5.757410     -5.281773      3.458995
  Mo     -4.046029     -4.385311      3.892141
  N      -3.127864     -5.443882      5.270037
  C      -2.350881     -6.644070      4.933826
  C      -3.008032     -7.337539      3.759489
  H      -2.315551     -7.324837      5.797595
  H      -1.308767     -6.352767      4.712321
  H      -3.934466     -7.818191      4.097827
  H      -2.356719     -8.111583      3.321497
  H      -6.670980     -6.660054      2.123193
  H      -5.874603     -7.388100      3.516207
  H      -4.593107     -6.046918      1.065656
  H      -4.409958     -7.753202      1.557313
  H      -1.390062     -4.163321      1.023053
  H      -3.050605     -4.509589      0.529189
  H      -1.302462     -5.980671      2.573567
  H      -2.037086     -6.677332      1.106506
  C      -2.518907     -2.308392      2.355645
  C      -1.169562     -1.955463      2.405920
  C      -0.770142     -0.615033      2.334635
  C       0.683510     -0.334876      2.469897
  O       1.528899     -1.193862      2.650117
  C       1.160144      1.111839      2.262347
  O       0.904706      1.809951      1.330438
  F       2.033346      1.484113      3.229005
  C      -1.727855      0.404386      2.193070
  C      -3.068316      0.058132      2.109339
  C      -3.485992     -1.282110      2.191839
  C      -4.921831     -1.535265      2.021094
  O      -5.493404     -2.603957      2.210788
  C      -7.009103     -4.806576      3.930809
  C      -7.197634     -4.648080      5.305703
  C      -8.397039     -4.133423      5.807440
  C      -8.568240     -3.873181      7.255819
  O      -9.639636     -3.712483      7.810635
  C      -7.281801     -3.611849      8.071603
  O      -6.291512     -3.058879      7.689693
  F      -7.427469     -3.975400      9.364523
  C      -9.460775     -3.839354      4.933686
  C      -9.281363     -4.003499      3.568950
  C      -8.058129     -4.457879      3.046907
  C      -7.868131     -4.451320      1.571562
  O      -8.773920     -4.269909      0.776336
  C      -3.168435     -5.124925      6.653556
  C      -4.015219     -5.879976      7.468345
  C      -4.139956     -5.598694      8.835517
  C      -5.054272     -6.385684      9.705386
  O      -5.041634     -6.352136     10.920320
  C      -6.162356     -7.201733      9.005657
  O      -6.834294     -6.841172      8.084546
  F      -6.386245     -8.375920      9.631836
  C      -3.384041     -4.568148      9.413156
  C      -2.525956     -3.830759      8.611680
  C      -2.403573     -4.085084      7.232393
  C      -1.433611     -3.245024      6.490510
  O      -1.245854     -3.250877      5.284127
  H      -0.406072     -2.719951      2.550439
  H      -1.427684      1.449197      2.133292
  H      -3.824656      0.833529      1.968736
  H      -5.502038     -0.649707      1.674668
  H      -6.390741     -4.929261      5.980193
  H     -10.394870     -3.453342      5.343392
  H     -10.068018     -3.737106      2.861203
  H      -6.822878     -4.601998      1.221685
  H      -4.601195     -6.674334      7.005257
  H      -3.488768     -4.361009     10.478085
  H      -1.926850     -3.027890      9.047563
  H      -0.844328     -2.567216      7.153066
  N      -4.559931     -3.127547      4.962398
  H      -4.897010     -2.534535      5.729740
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.076031677302
  N      -2.859068     -3.676838      2.456746
  C      -2.341606     -4.550605      1.393743
  C      -2.179689     -5.955069      1.934263
  N      -3.366249     -6.313219      2.752266
  C      -4.529717     -6.716759      1.924593
  C      -5.790236     -6.564890      2.751332
  N      -5.762613     -5.267718      3.444064
  Mo     -4.050634     -4.374878      3.882411
  N      -3.137821     -5.428681      5.268761
  C      -2.366804     -6.636700      4.945125
  C      -3.023837     -7.334172      3.772005
  H      -2.339071     -7.310578      5.814536
  H      -1.322181     -6.353918      4.724536
  H      -3.954426     -7.807424      4.109350
  H      -2.375847     -8.114135      3.340051
  H      -6.673194     -6.643061      2.099961
  H      -5.889252     -7.374140      3.498147
  H      -4.576952     -6.040831      1.059160
  H      -4.408297     -7.747656      1.552832
  H      -1.370417     -4.180836      1.031872
  H      -3.031148     -4.517736      0.531181
  H      -1.302625     -5.987183      2.594174
  H      -2.029931     -6.689367      1.125764
  C      -2.502543     -2.311624      2.351337
  C      -1.152783     -1.958032      2.399297
  C      -0.753313     -0.618165      2.324729
  C       0.700345     -0.338779      2.461666
  O       1.546917     -1.200482      2.624768
  C       1.182350      1.100807      2.220567
  O       0.924797      1.781317      1.275921
  F       2.054982      1.492608      3.179254
  C      -1.709272      0.402075      2.179865
  C      -3.050104      0.056378      2.097663
  C      -3.468127     -1.283209      2.185133
  C      -4.903827     -1.537982      2.014955
  O      -5.475745     -2.605761      2.212028
  C      -7.015851     -4.801282      3.925763
  C      -7.214648     -4.680786      5.303701
  C      -8.421071     -4.190210      5.813758
  C      -8.607205     -3.972538      7.267299
  O      -9.684503     -3.854116      7.820239
  C      -7.329456     -3.733280      8.107639
  O      -6.336968     -3.163207      7.757844
  F      -7.489060     -4.140285      9.385548
  C      -9.482156     -3.880108      4.940775
  C      -9.291205     -3.998743      3.573238
  C      -8.060053     -4.426742      3.046925
  C      -7.852108     -4.351067      1.576517
  O      -8.749975     -4.143397      0.778486
  C      -3.177817     -5.101345      6.651532
  C      -4.025553     -5.848896      7.472464
  C      -4.141318     -5.565015      8.839726
  C      -5.054156     -6.340836      9.717664
  O      -5.025429     -6.314207     10.933112
  C      -6.159297     -7.171726      9.030681
  O      -6.837002     -6.824265      8.108319
  F      -6.355215     -8.350087      9.654630
  C      -3.376153     -4.536845      9.411531
  C      -2.518815     -3.805672      8.604227
  C      -2.404093     -4.065144      7.225508
  C      -1.433150     -3.236810      6.475892
  O      -1.244162     -3.254761      5.270131
  H      -0.389277     -2.722186      2.545862
  H      -1.408447      1.446848      2.116686
  H      -3.806649      0.831159      1.954573
  H      -5.484678     -0.655260      1.662887
  H      -6.412885     -4.981098      5.975291
  H     -10.422265     -3.512628      5.354778
  H     -10.073248     -3.711897      2.868461
  H      -6.798054     -4.454897      1.234827
  H      -4.616771     -6.642755      7.014828
  H      -3.474735     -4.326083     10.476235
  H      -1.912441     -3.005316      9.034837
  H      -0.842888     -2.552722      7.131963
  N      -4.559018     -3.118236      4.957572
  H      -4.899365     -2.542753      5.736872
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.076142720170
  N      -2.861882     -3.675857      2.453740
  C      -2.351695     -4.547710      1.385187
  C      -2.190066     -5.955086      1.920566
  N      -3.374410     -6.313514      2.744399
  C      -4.539663     -6.719317      1.917479
  C      -5.798652     -6.568561      2.747578
  N      -5.769612     -5.270666      3.439153
  Mo     -4.059001     -4.375229      3.873714
  N      -3.133191     -5.424857      5.254265
  C      -2.360569     -6.632303      4.930819
  C      -3.024530     -7.334828      3.762855
  H      -2.325310     -7.302923      5.802886
  H      -1.318084     -6.347919      4.701769
  H      -3.952151     -7.808778      4.107540
  H      -2.378910     -8.114988      3.328036
  H      -6.685051     -6.648126      2.100065
  H      -5.892816     -7.377422      3.495484
  H      -4.587505     -6.043170      1.052229
  H      -4.417012     -7.749632      1.544584
  H      -1.379875     -4.182127      1.019227
  H      -3.044848     -4.510036      0.525618
  H      -1.309084     -5.989592      2.575179
  H      -2.045748     -6.687893      1.109763
  C      -2.500549     -2.312778      2.355114
  C      -1.149549     -1.960663      2.395600
  C      -0.748503     -0.621397      2.325364
  C       0.708141     -0.347582      2.450397
  O       1.548863     -1.203748      2.667386
  C       1.194232      1.101759      2.285834
  O       0.948156      1.828865      1.372970
  F       2.003515      1.469320      3.306825
  C      -1.703015      0.402241      2.194785
  C      -3.045154      0.059219      2.118307
  C      -3.464343     -1.280158      2.201188
  C      -4.901182     -1.534934      2.037019
  O      -5.472488     -2.604400      2.233709
  C      -7.024258     -4.806632      3.924025
  C      -7.217949     -4.656239      5.300359
  C      -8.422926     -4.157646      5.807086
  C      -8.602885     -3.903556      7.255626
  O      -9.676867     -3.800126      7.817083
  C      -7.319239     -3.679014      8.096113
  O      -6.318308     -3.125044      7.744689
  F      -7.482146     -4.083800      9.374079
  C      -9.490312     -3.871989      4.931588
  C      -9.307718     -4.026930      3.566625
  C      -8.078078     -4.465764      3.044786
  C      -7.885081     -4.453877      1.571149
  O      -8.787560     -4.260217      0.774282
  C      -3.172095     -5.097592      6.638201
  C      -4.024655     -5.838159      7.460858
  C      -4.136685     -5.553841      8.828442
  C      -5.049650     -6.320036      9.712195
  O      -5.012503     -6.292398     10.928076
  C      -6.155934     -7.162751      9.039350
  O      -6.843816     -6.824665      8.120636
  F      -6.324018     -8.345987      9.658502
  C      -3.361215     -4.530787      9.398723
  C      -2.500221     -3.806065      8.589526
  C      -2.389213     -4.067948      7.211343
  C      -1.416325     -3.247904      6.457020
  O      -1.222829     -3.275388      5.251961
  H      -0.386082     -2.727072      2.531108
  H      -1.401167      1.447293      2.136668
  H      -3.801953      0.835430      1.983930
  H      -5.484521     -0.651352      1.690693
  H      -6.410605     -4.934707      5.974453
  H     -10.430198     -3.498043      5.341394
  H     -10.097432     -3.767589      2.859750
  H      -6.833887     -4.573350      1.224532
  H      -4.620963     -6.628862      7.004789
  H      -3.456133     -4.318354     10.463388
  H      -1.886444     -3.010103      9.018255
  H      -0.826909     -2.558278      7.110382
  N      -4.552690     -3.122723      4.960942
  H      -4.882069     -2.559575      5.753636
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.076003301005
  N      -2.857420     -3.669241      2.456192
  C      -2.347526     -4.536842      1.383603
  C      -2.184613     -5.946125      1.913240
  N      -3.369010     -6.308704      2.735625
  C      -4.532548     -6.714661      1.906975
  C      -5.791544     -6.570435      2.736204
  N      -5.765821     -5.275404      3.432640
  Mo     -4.058097     -4.373173      3.869287
  N      -3.130786     -5.424544      5.247573
  C      -2.357465     -6.631258      4.922368
  C      -3.019633     -7.331529      3.752396
  H      -2.322826     -7.303171      5.793332
  H      -1.315226     -6.345254      4.694450
  H      -3.947620     -7.806324      4.095066
  H      -2.372888     -8.110201      3.316455
  H      -6.677396     -6.648802      2.087878
  H      -5.883745     -7.382168      3.481131
  H      -4.581800     -6.035770      1.043818
  H      -4.407090     -7.743516      1.531170
  H      -1.376816     -4.167621      1.018746
  H      -3.041844     -4.496802      0.525187
  H      -1.303760     -5.982308      2.567739
  H      -2.040141     -6.675585      1.099484
  C      -2.498362     -2.305074      2.361593
  C      -1.148305     -1.950678      2.404193
  C      -0.750467     -0.610191      2.337757
  C       0.705155     -0.332784      2.466126
  O       1.548169     -1.188549      2.675921
  C       1.187176      1.117324      2.297451
  O       0.995365      1.814121      1.348784
  F       2.061840      1.455679      3.273857
  C      -1.707531      0.411392      2.208890
  C      -3.048900      0.065646      2.130149
  C      -3.465091     -1.274858      2.209419
  C      -4.901472     -1.532804      2.042390
  O      -5.470921     -2.603944      2.236653
  C      -7.019536     -4.823944      3.929474
  C      -7.198423     -4.673895      5.307561
  C      -8.401216     -4.183719      5.826831
  C      -8.566861     -3.933030      7.277230
  O      -9.635341     -3.797280      7.842436
  C      -7.274964     -3.676034      8.094510
  O      -6.280416     -3.130221      7.713497
  F      -7.422707     -4.038701      9.387045
  C      -9.479665     -3.903577      4.962462
  C      -9.311877     -4.061118      3.595740
  C      -8.085802     -4.494449      3.061069
  C      -7.910547     -4.491258      1.585058
  O      -8.826275     -4.327337      0.796642
  C      -3.171828     -5.102215      6.632545
  C      -4.034798     -5.837738      7.448056
  C      -4.154444     -5.553272      8.815029
  C      -5.083283     -6.311030      9.690029
  O      -5.069252     -6.267926     10.905884
  C      -6.216231     -7.107166      9.004996
  O      -6.900097     -6.727267      8.099672
  F      -6.457505     -8.269705      9.639587
  C      -3.374408     -4.537653      9.391697
  C      -2.503694     -3.817127      8.588862
  C      -2.386725     -4.076732      7.210694
  C      -1.408176     -3.255868      6.461652
  O      -1.208850     -3.283645      5.257249
  H      -0.383375     -2.715768      2.538666
  H      -1.408054      1.457126      2.153774
  H      -3.807280      0.840528      1.997164
  H      -5.486388     -0.650426      1.696068
  H      -6.380595     -4.943654      5.972993
  H     -10.417332     -3.535353      5.382503
  H     -10.111577     -3.809639      2.897266
  H      -6.865619     -4.628611      1.226425
  H      -4.635133     -6.622089      6.986722
  H      -3.475294     -4.325516     10.455917
  H      -1.888687     -3.024714      9.022293
  H      -0.823623     -2.565061      7.117930
  N      -4.551622     -3.123822      4.960225
  H      -4.878619     -2.563371      5.755684
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.076149751158
  N      -2.861508     -3.673946      2.465548
  C      -2.353585     -4.538813      1.390494
  C      -2.186939     -5.947291      1.917258
  N      -3.366406     -6.313776      2.742368
  C      -4.531001     -6.727946      1.921787
  C      -5.787993     -6.589129      2.754206
  N      -5.769452     -5.290873      3.443501
  Mo     -4.065239     -4.380220      3.877620
  N      -3.126806     -5.426016      5.252972
  C      -2.347458     -6.626930      4.924311
  C      -3.010258     -7.331314      3.759484
  H      -2.304674     -7.298102      5.794914
  H      -1.308473     -6.333677      4.691431
  H      -3.935562     -7.808714      4.105776
  H      -2.361254     -8.107803      3.322581
  H      -6.673474     -6.675302      2.107263
  H      -5.874202     -7.398210      3.502645
  H      -4.589481     -6.052366      1.056475
  H      -4.401508     -7.757699      1.549890
  H      -1.386474     -4.164564      1.023069
  H      -3.051333     -4.499164      0.534990
  H      -1.304452     -5.984035      2.569192
  H      -2.043941     -6.674774      1.101486
  C      -2.502115     -2.309476      2.372616
  C      -1.151607     -1.957453      2.404907
  C      -0.754340     -0.616271      2.343625
  C       0.700191     -0.335792      2.464532
  O       1.551185     -1.197545      2.600383
  C       1.174016      1.110377      2.247868
  O       0.891583      1.814626      1.328146
  F       2.026420      1.500851      3.225982
  C      -1.712575      0.405766      2.226058
  C      -3.054420      0.061365      2.157025
  C      -3.470198     -1.279658      2.233073
  C      -4.905357     -1.538077      2.073042
  O      -5.471030     -2.611080      2.265314
  C      -7.022993     -4.830198      3.926416
  C      -7.207075     -4.682554      5.303201
  C      -8.407734     -4.180726      5.814637
  C      -8.577587     -3.930775      7.264452
  O      -9.648059     -3.759388      7.817023
  C      -7.290016     -3.640908      8.072202
  O      -6.298839     -3.100604      7.674460
  F      -7.441473     -3.952993      9.377448
  C      -9.477818     -3.885887      4.944679
  C      -9.302670     -4.039079      3.578169
  C      -8.077617     -4.481459      3.049392
  C      -7.887613     -4.456464      1.574853
  O      -8.795378     -4.284061      0.779568
  C      -3.164223     -5.107206      6.637717
  C      -4.029501     -5.843493      7.449233
  C      -4.148309     -5.563613      8.817146
  C      -5.080805     -6.328958      9.684611
  O      -5.083724     -6.280020     10.899542
  C      -6.209927     -7.114813      8.983902
  O      -6.869415     -6.736153      8.060546
  F      -6.450949     -8.292263      9.594807
  C      -3.369306     -4.551377      9.397579
  C      -2.495381     -3.830162      8.598456
  C      -2.375974     -4.086005      7.219333
  C      -1.391008     -3.264516      6.475524
  O      -1.185513     -3.296972      5.272600
  H      -0.385853     -2.723132      2.529832
  H      -1.412318      1.451062      2.172923
  H      -3.812895      0.837555      2.033547
  H      -5.494032     -0.657164      1.731149
  H      -6.395266     -4.962004      5.972584
  H     -10.412964     -3.507453      5.360950
  H     -10.093334     -3.771922      2.875206
  H      -6.841099     -4.600076      1.224338
  H      -4.632508     -6.623596      6.983724
  H      -3.470857     -4.343736     10.462708
  H      -1.880332     -3.040254      9.035826
  H      -0.810322     -2.573617      7.132824
  N      -4.551570     -3.135085      4.976949
  H      -4.873105     -2.583333      5.780998
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.076621729153
  N      -2.867334     -3.678327      2.468052
  C      -2.365037     -4.545925      1.392989
  C      -2.199357     -5.953644      1.922338
  N      -3.377184     -6.316158      2.752129
  C      -4.542729     -6.736351      1.934357
  C      -5.800922     -6.592836      2.766596
  N      -5.782979     -5.289683      3.448150
  Mo     -4.079099     -4.378511      3.878141
  N      -3.128747     -5.413858      5.253804
  C      -2.345855     -6.613194      4.928518
  C      -3.014639     -7.327926      3.772901
  H      -2.293928     -7.278087      5.803533
  H      -1.309730     -6.317442      4.685943
  H      -3.936996     -7.804674      4.127809
  H      -2.367101     -8.106259      3.337302
  H      -6.686395     -6.683638      2.120112
  H      -5.886965     -7.397688      3.519718
  H      -4.601032     -6.065608      1.065354
  H      -4.412086     -7.767872      1.567680
  H      -1.397866     -4.176340      1.020379
  H      -3.065774     -4.506170      0.539870
  H      -1.314575     -5.990319      2.571235
  H      -2.060171     -6.683412      1.108011
  C      -2.504885     -2.315959      2.373663
  C      -1.153562     -1.964700      2.395868
  C      -0.755771     -0.623951      2.333165
  C       0.700605     -0.346142      2.441911
  O       1.550905     -1.207285      2.588085
  C       1.175924      1.103197      2.252377
  O       0.919417      1.813814      1.329839
  F       2.036390      1.470001      3.232293
  C      -1.713384      0.399733      2.224394
  C      -3.056010      0.056760      2.164067
  C      -3.471952     -1.284063      2.241952
  C      -4.906684     -1.544288      2.089275
  O      -5.470053     -2.618193      2.286111
  C      -7.039896     -4.816970      3.914289
  C      -7.248630     -4.670069      5.288099
  C      -8.455561     -4.162120      5.779672
  C      -8.653379     -3.910712      7.226286
  O      -9.735387     -3.794563      7.770341
  C      -7.382429     -3.670041      8.077937
  O      -6.373461     -3.129379      7.728325
  F      -7.563110     -4.050795      9.360847
  C      -9.509203     -3.862316      4.890317
  C      -9.308822     -4.010062      3.526912
  C      -8.075633     -4.455700      3.019960
  C      -7.853705     -4.414962      1.550707
  O      -8.739083     -4.203899      0.739558
  C      -3.157918     -5.089393      6.638440
  C      -4.015252     -5.824954      7.459850
  C      -4.115306     -5.549378      8.830326
  C      -5.028945     -6.319559      9.712398
  O      -4.987702     -6.302817     10.927818
  C      -6.132265     -7.159710      9.033975
  O      -6.837930     -6.807489      8.134531
  F      -6.300614     -8.347670      9.646860
  C      -3.329095     -4.537354      9.402353
  C      -2.464519     -3.816020      8.593595
  C      -2.359250     -4.073012      7.213741
  C      -1.374821     -3.260977      6.461733
  O      -1.167161     -3.307464      5.260294
  H      -0.387331     -2.731111      2.513740
  H      -1.412461      1.445002      2.170527
  H      -3.814897      0.833489      2.046310
  H      -5.498794     -0.665591      1.747991
  H      -6.452380     -4.958428      5.971315
  H     -10.449944     -3.479246      5.290384
  H     -10.084040     -3.734075      2.810301
  H      -6.795373     -4.525636      1.223342
  H      -4.621668     -6.606545      7.000938
  H      -3.415947     -4.332072     10.469203
  H      -1.841739     -3.028605      9.024693
  H      -0.792632     -2.564671      7.112679
  N      -4.550426     -3.133130      4.984255
  H      -4.862811     -2.593428      5.800115
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.076835557417
  N      -2.861008     -3.676789      2.466624
  C      -2.362176     -4.541349      1.386856
  C      -2.199058     -5.952328      1.910093
  N      -3.377578     -6.315620      2.740443
  C      -4.541609     -6.736681      1.919274
  C      -5.800145     -6.596611      2.750680
  N      -5.783189     -5.294687      3.434088
  Mo     -4.082620     -4.377923      3.865769
  N      -3.126859     -5.410659      5.239157
  C      -2.343746     -6.611010      4.916212
  C      -3.013827     -7.327992      3.761438
  H      -2.290514     -7.273643      5.793056
  H      -1.308128     -6.315189      4.671284
  H      -3.935778     -7.804298      4.118105
  H      -2.367066     -8.106830      3.325783
  H      -6.686815     -6.688311      2.105343
  H      -5.882864     -7.402468      3.503008
  H      -4.598493     -6.064378      1.051371
  H      -4.408527     -7.767140      1.550452
  H      -1.393806     -4.173642      1.014654
  H      -3.063786     -4.496100      0.534639
  H      -1.313087     -5.992918      2.557116
  H      -2.062983     -6.679404      1.092930
  C      -2.497550     -2.315062      2.377330
  C      -1.146489     -1.962034      2.400435
  C      -0.750540     -0.620715      2.341207
  C       0.706432     -0.342789      2.449158
  O       1.554731     -1.200086      2.627753
  C       1.183088      1.110111      2.291771
  O       0.941928      1.835234      1.376284
  F       2.022729      1.463542      3.293707
  C      -1.709061      0.402660      2.236494
  C      -3.051498      0.058461      2.174217
  C      -3.465554     -1.283018      2.248555
  C      -4.899802     -1.546738      2.092326
  O      -5.461913     -2.622407      2.288121
  C      -7.038248     -4.833292      3.917401
  C      -7.229070     -4.683338      5.293583
  C      -8.430145     -4.178691      5.801838
  C      -8.607098     -3.924880      7.250457
  O      -9.680320     -3.799647      7.809182
  C      -7.321128     -3.688291      8.083719
  O      -6.316795     -3.148297      7.720164
  F      -7.491145     -4.052275      9.372778
  C      -9.497625     -3.885244      4.926298
  C      -9.317211     -4.039926      3.560857
  C      -8.089672     -4.483979      3.038081
  C      -7.890612     -4.458321      1.565742
  O      -8.792185     -4.281043      0.764150
  C      -3.161168     -5.086410      6.624133
  C      -4.034559     -5.807496      7.441199
  C      -4.143689     -5.523869      8.809423
  C      -5.071342     -6.277394      9.689483
  O      -5.061066     -6.223335     10.904956
  C      -6.188594     -7.100152      9.011485
  O      -6.872827     -6.745655      8.096230
  F      -6.387434     -8.276555      9.635277
  C      -3.349695     -4.517746      9.383056
  C      -2.469731     -3.810607      8.578239
  C      -2.355642     -4.076108      7.200936
  C      -1.360617     -3.275456      6.450144
  O      -1.139218     -3.335426      5.251248
  H      -0.379382     -2.728063      2.515224
  H      -1.409596      1.448584      2.186350
  H      -3.811616      0.834252      2.058163
  H      -5.493307     -0.669600      1.749261
  H      -6.421194     -4.963342      5.966565
  H     -10.434298     -3.504945      5.338331
  H     -10.105133     -3.773176      2.854740
  H      -6.839306     -4.589673      1.222627
  H      -4.647271     -6.582991      6.980774
  H      -3.443331     -4.305440     10.447921
  H      -1.842278     -3.027240      9.010126
  H      -0.785196     -2.571680      7.100288
  N      -4.544029     -3.133356      4.977168
  H      -4.845147     -2.597517      5.799549
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.077013537181
  N      -2.865051     -3.674863      2.478676
  C      -2.377653     -4.531490      1.386950
  C      -2.209450     -5.946184      1.897779
  N      -3.380672     -6.315603      2.736290
  C      -4.546933     -6.743165      1.922312
  C      -5.801716     -6.610222      2.758466
  N      -5.787579     -5.308251      3.440370
  Mo     -4.091263     -4.380229      3.869597
  N      -3.117933     -5.409135      5.233281
  C      -2.328590     -6.603379      4.902988
  C      -3.004905     -7.325245      3.755377
  H      -2.262044     -7.264722      5.779833
  H      -1.298191     -6.298874      4.647131
  H      -3.922160     -7.804774      4.119940
  H      -2.357872     -8.101555      3.315492
  H      -6.690457     -6.705127      2.116157
  H      -5.877668     -7.416032      3.511438
  H      -4.611750     -6.070904      1.054835
  H      -4.410180     -7.772908      1.552774
  H      -1.413896     -4.158953      1.007656
  H      -3.088925     -4.480499      0.543167
  H      -1.317382     -5.991642      2.535848
  H      -2.081596     -6.666999      1.073803
  C      -2.501136     -2.312842      2.396427
  C      -1.150457     -1.959380      2.416723
  C      -0.756963     -0.616899      2.365059
  C       0.699643     -0.336720      2.472541
  O       1.551360     -1.196345      2.620747
  C       1.173620      1.115258      2.299733
  O       0.929606      1.830328      1.377133
  F       2.031880      1.471753      3.284703
  C      -1.717593      0.405614      2.269563
  C      -3.059958      0.060397      2.209239
  C      -3.471706     -1.282153      2.277153
  C      -4.905561     -1.549446      2.120515
  O      -5.465028     -2.627804      2.312681
  C      -7.044056     -4.844839      3.918289
  C      -7.236888     -4.675900      5.292262
  C      -8.440133     -4.165888      5.790913
  C      -8.622168     -3.892957      7.235242
  O      -9.697368     -3.736759      7.782299
  C      -7.340291     -3.616510      8.061964
  O      -6.336573     -3.087806      7.680690
  F      -7.506696     -3.947291      9.360586
  C      -9.506482     -3.885344      4.908471
  C      -9.323995     -4.061629      3.545930
  C      -8.095165     -4.512868      3.032416
  C      -7.894019     -4.516801      1.560398
  O      -8.792995     -4.349776      0.753665
  C      -3.147451     -5.092224      6.620165
  C      -4.030946     -5.804659      7.433020
  C      -4.136592     -5.525061      8.802540
  C      -5.073419     -6.271434      9.679696
  O      -5.066165     -6.217461     10.895156
  C      -6.192299     -7.089671      8.998889
  O      -6.881071     -6.728536      8.089782
  F      -6.394971     -8.266921      9.620410
  C      -3.329862     -4.531238      9.379614
  C      -2.440177     -3.832241      8.577582
  C      -2.327399     -4.095364      7.199754
  C      -1.319155     -3.305189      6.451220
  O      -1.083586     -3.380633      5.255530
  H      -0.382300     -2.725396      2.524645
  H      -1.419550      1.452234      2.225027
  H      -3.821339      0.836016      2.100168
  H      -5.502228     -0.673519      1.780465
  H      -6.428882     -4.943126      5.970486
  H     -10.444457     -3.500045      5.313693
  H     -10.111712     -3.808581      2.834463
  H      -6.840939     -4.650556      1.222711
  H      -4.653608     -6.569566      6.968619
  H      -3.421395     -4.321284     10.445206
  H      -1.803468     -3.058066      9.012630
  H      -0.749381     -2.596157      7.100832
  N      -4.535210     -3.135744      4.988051
  H      -4.814529     -2.598647      5.817020
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.077160530688
  N      -2.865199     -3.679007      2.484984
  C      -2.370025     -4.535612      1.398417
  C      -2.208607     -5.948999      1.911086
  N      -3.385337     -6.315964      2.741013
  C      -4.547375     -6.745186      1.921695
  C      -5.807982     -6.617340      2.753478
  N      -5.801844     -5.316291      3.437842
  Mo     -4.109821     -4.382132      3.868305
  N      -3.125117     -5.403384      5.231771
  C      -2.337090     -6.598769      4.906054
  C      -3.014488     -7.323530      3.762213
  H      -2.269634     -7.256899      5.784914
  H      -1.306770     -6.295837      4.648221
  H      -3.933350     -7.799490      4.127322
  H      -2.369047     -8.102606      3.324788
  H      -6.692838     -6.713470      2.106338
  H      -5.885296     -7.425366      3.503960
  H      -4.610641     -6.071830      1.054977
  H      -4.405507     -7.774086      1.551685
  H      -1.403149     -4.165501      1.025604
  H      -3.074438     -4.483626      0.548945
  H      -1.321498     -5.996610      2.555690
  H      -2.076293     -6.670416      1.088404
  C      -2.498586     -2.319213      2.405360
  C      -1.147212     -1.966097      2.407264
  C      -0.754940     -0.623231      2.361146
  C       0.702427     -0.342382      2.449242
  O       1.558443     -1.202875      2.561543
  C       1.169402      1.112506      2.287776
  O       0.906629      1.839294      1.379921
  F       2.032679      1.463100      3.271088
  C      -1.716323      0.400736      2.286428
  C      -3.059041      0.056666      2.241380
  C      -3.469059     -1.286771      2.306022
  C      -4.899235     -1.559192      2.158942
  O      -5.450709     -2.641373      2.355569
  C      -7.059732     -4.848185      3.904670
  C      -7.261608     -4.690208      5.278230
  C      -8.463387     -4.173501      5.771941
  C      -8.651600     -3.908323      7.216866
  O      -9.729425     -3.762594      7.761856
  C      -7.372619     -3.648380      8.051792
  O      -6.363569     -3.122439      7.680435
  F      -7.551065     -3.982103      9.347578
  C      -9.521214     -3.875114      4.883284
  C      -9.329663     -4.040630      3.520371
  C      -8.100412     -4.497128      3.012325
  C      -7.885619     -4.479934      1.542160
  O      -8.775560     -4.294073      0.729728
  C      -3.145120     -5.080219      6.617056
  C      -4.024930     -5.788261      7.438059
  C      -4.119626     -5.506007      8.807781
  C      -5.049005     -6.253117      9.692848
  O      -5.044323     -6.184915     10.907454
  C      -6.156059     -7.091988      9.019931
  O      -6.854536     -6.746026      8.112410
  F      -6.336856     -8.270815      9.647023
  C      -3.308840     -4.511849      9.377183
  C      -2.423318     -3.816625      8.568018
  C      -2.318989     -4.084821      7.190255
  C      -1.310311     -3.304684      6.434908
  O      -1.072843     -3.398125      5.241853
  H      -0.376988     -2.732135      2.498095
  H      -1.417860      1.447227      2.245046
  H      -3.821535      0.832962      2.146920
  H      -5.504212     -0.690050      1.818531
  H      -6.460397     -4.969561      5.959859
  H     -10.457959     -3.482744      5.285672
  H     -10.108548     -3.771796      2.804972
  H      -6.830609     -4.614691      1.211890
  H      -4.653079     -6.552114      6.979231
  H      -3.392609     -4.300248     10.443080
  H      -1.782821     -3.042463      8.997174
  H      -0.740351     -2.588403      7.074947
  N      -4.537379     -3.147268      5.005301
  H      -4.813633     -2.644303      5.856762
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.077384038592
  N      -2.847946     -3.687051      2.499801
  C      -2.355436     -4.540417      1.408536
  C      -2.209112     -5.960172      1.910843
  N      -3.393457     -6.322483      2.735289
  C      -4.552096     -6.746428      1.907940
  C      -5.814652     -6.620550      2.736049
  N      -5.805379     -5.322981      3.428286
  Mo     -4.113519     -4.385458      3.862781
  N      -3.130090     -5.411843      5.225262
  C      -2.352612     -6.616347      4.902777
  C      -3.033800     -7.334444      3.756897
  H      -2.292745     -7.274071      5.782420
  H      -1.319321     -6.322265      4.646683
  H      -3.957971     -7.801081      4.120687
  H      -2.395393     -8.119323      3.319704
  H      -6.697510     -6.711286      2.085934
  H      -5.895842     -7.432702      3.481583
  H      -4.609270     -6.068583      1.044127
  H      -4.409832     -7.773344      1.532681
  H      -1.383663     -4.175922      1.042687
  H      -3.056155     -4.476480      0.556903
  H      -1.324155     -6.019918      2.557135
  H      -2.081892     -6.677015      1.083615
  C      -2.488863     -2.326472      2.423230
  C      -1.140842     -1.960397      2.423516
  C      -0.763103     -0.613507      2.380054
  C       0.691161     -0.317323      2.470406
  O       1.555543     -1.167417      2.597924
  C       1.144711      1.141459      2.306173
  O       0.865403      1.868034      1.402808
  F       1.990393      1.508521      3.297939
  C      -1.733732      0.401740      2.306065
  C      -3.073363      0.045738      2.259139
  C      -3.470226     -1.301590      2.323918
  C      -4.897025     -1.590695      2.168666
  O      -5.439982     -2.677508      2.373422
  C      -7.062719     -4.853786      3.896928
  C      -7.263953     -4.687420      5.270170
  C      -8.466004     -4.170700      5.763645
  C      -8.655165     -3.894204      7.206224
  O      -9.732966     -3.756077      7.752532
  C      -7.375997     -3.635845      8.043680
  O      -6.364480     -3.114742      7.672995
  F      -7.558737     -3.966754      9.339841
  C      -9.527145     -3.880169      4.873190
  C      -9.335905     -4.050225      3.510912
  C      -8.104873     -4.504329      3.004760
  C      -7.886924     -4.476955      1.535378
  O      -8.777775     -4.304350      0.720708
  C      -3.139486     -5.086070      6.610166
  C      -4.029599     -5.772820      7.437356
  C      -4.111034     -5.485659      8.806725
  C      -5.052592     -6.206315      9.698741
  O      -5.042606     -6.132242     10.913440
  C      -6.162901     -7.050354      9.038468
  O      -6.868128     -6.707920      8.134700
  F      -6.331314     -8.229855      9.665782
  C      -3.276762     -4.506030      9.368954
  C      -2.383014     -3.829535      8.552993
  C      -2.289656     -4.105100      7.175935
  C      -1.270835     -3.344864      6.412145
  O      -1.017184     -3.467968      5.224414
  H      -0.363070     -2.718939      2.512425
  H      -1.444991      1.451207      2.266335
  H      -3.843305      0.814504      2.163810
  H      -5.509234     -0.734316      1.811105
  H      -6.461758     -4.960441      5.953124
  H     -10.463916     -3.485604      5.275077
  H     -10.114780     -3.783320      2.794792
  H      -6.826881     -4.577582      1.208615
  H      -4.676157     -6.524968      6.984508
  H      -3.351362     -4.288877     10.434378
  H      -1.726399     -3.065455      8.975911
  H      -0.708350     -2.612698      7.041160
  N      -4.523969     -3.151887      5.008249
  H      -4.781380     -2.658188      5.870726
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.077601651389
  N      -2.832619     -3.692901      2.515261
  C      -2.331759     -4.542078      1.424976
  C      -2.205143     -5.966524      1.917705
  N      -3.402030     -6.324402      2.726616
  C      -4.554892     -6.737856      1.886318
  C      -5.823315     -6.619816      2.707326
  N      -5.814205     -5.333164      3.418871
  Mo     -4.123964     -4.389418      3.858003
  N      -3.140556     -5.422694      5.218643
  C      -2.375910     -6.636042      4.898066
  C      -3.059496     -7.342983      3.747338
  H      -2.326984     -7.296497      5.776365
  H      -1.338228     -6.352048      4.648065
  H      -3.990858     -7.799430      4.105390
  H      -2.428192     -8.133930      3.310693
  H      -6.701141     -6.697765      2.048709
  H      -5.913233     -7.442989      3.439542
  H      -4.605228     -6.050814      1.029236
  H      -4.411005     -7.760866      1.500861
  H      -1.352612     -4.182428      1.074327
  H      -3.020968     -4.466703      0.564809
  H      -1.327946     -6.040001      2.572969
  H      -2.076443     -6.678246      1.086419
  C      -2.479720     -2.332414      2.444568
  C      -1.134539     -1.954850      2.434576
  C      -0.769900     -0.604389      2.397768
  C       0.682550     -0.295310      2.479337
  O       1.555205     -1.137848      2.600292
  C       1.121945      1.168901      2.325277
  O       0.840206      1.896255      1.423305
  F       1.968231      1.536153      3.316497
  C      -1.749746      0.403612      2.338208
  C      -3.086457      0.037390      2.296957
  C      -3.470622     -1.314081      2.357634
  C      -4.890986     -1.620900      2.198503
  O      -5.421756     -2.713923      2.413023
  C      -7.071048     -4.863591      3.886080
  C      -7.272671     -4.693328      5.259294
  C      -8.472090     -4.169416      5.751527
  C      -8.661843     -3.885147      7.192661
  O      -9.740050     -3.741542      7.736761
  C      -7.382912     -3.628759      8.031365
  O      -6.365099     -3.121879      7.658222
  F      -7.573497     -3.942847      9.330372
  C      -9.533077     -3.876473      4.858379
  C      -9.342820     -4.054074      3.496756
  C      -8.113285     -4.515240      2.993015
  C      -7.895173     -4.492128      1.523640
  O      -8.786178     -4.326443      0.707597
  C      -3.132658     -5.091865      6.601867
  C      -4.026961     -5.759326      7.440164
  C      -4.096033     -5.460390      8.807746
  C      -5.041682     -6.161160      9.711407
  O      -5.039166     -6.057190     10.924121
  C      -6.152900     -7.015218      9.066930
  O      -6.865810     -6.683292      8.165272
  F      -6.317448     -8.186806      9.710546
  C      -3.245149     -4.487714      9.357066
  C      -2.347490     -3.829861      8.530432
  C      -2.265090     -4.118834      7.155288
  C      -1.238754     -3.380212      6.380501
  O      -0.973097     -3.536984      5.199340
  H      -0.348993     -2.706562      2.512020
  H      -1.469673      1.455504      2.303709
  H      -3.863390      0.800057      2.210510
  H      -5.514286     -0.780257      1.825714
  H      -6.471169     -4.965843      5.943120
  H     -10.467729     -3.475072      5.260104
  H     -10.120650     -3.787574      2.779315
  H      -6.834209     -4.588917      1.198113
  H      -4.687920     -6.504503      6.997082
  H      -3.309980     -4.261725     10.421328
  H      -1.678975     -3.070539      8.943145
  H      -0.681155     -2.631272      6.993765
  N      -4.518152     -3.166373      5.021975
  H      -4.764506     -2.702643      5.904177
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.077787914931
  N      -2.824439     -3.698826      2.531985
  C      -2.320269     -4.540291      1.436448
  C      -2.208769     -5.970997      1.912623
  N      -3.410655     -6.329620      2.713792
  C      -4.562745     -6.736544      1.872112
  C      -5.830563     -6.626772      2.691700
  N      -5.819816     -5.349335      3.415562
  Mo     -4.129338     -4.398070      3.858933
  N      -3.147480     -5.440822      5.215000
  C      -2.387894     -6.654962      4.887455
  C      -3.073986     -7.351949      3.732643
  H      -2.342984     -7.322086      5.761132
  H      -1.348781     -6.371845      4.642082
  H      -4.008153     -7.804835      4.087494
  H      -2.445734     -8.144619      3.294388
  H      -6.705938     -6.697013      2.029051
  H      -5.924832     -7.458145      3.414021
  H      -4.615908     -6.043374      1.019747
  H      -4.418898     -7.756751      1.478851
  H      -1.337303     -4.179984      1.097570
  H      -3.003718     -4.451620      0.572790
  H      -1.334456     -6.060925      2.569623
  H      -2.083919     -6.673297      1.072822
  C      -2.481149     -2.335597      2.466070
  C      -1.138962     -1.948367      2.461762
  C      -0.785477     -0.594667      2.428838
  C       0.664363     -0.273094      2.518028
  O       1.541634     -1.108159      2.653380
  C       1.091216      1.195317      2.365047
  O       0.813817      1.915320      1.456024
  F       1.940629      1.567353      3.351998
  C      -1.774109      0.405130      2.366433
  C      -3.107457      0.029142      2.316817
  C      -3.481359     -1.325858      2.374313
  C      -4.895216     -1.646038      2.199167
  O      -5.420734     -2.742030      2.419022
  C      -7.074115     -4.873653      3.878824
  C      -7.274961     -4.695170      5.251703
  C      -8.470892     -4.160233      5.740446
  C      -8.662220     -3.868579      7.180231
  O      -9.741701     -3.702431      7.716272
  C      -7.386331     -3.616047      8.022563
  O      -6.362264     -3.121012      7.650676
  F      -7.588280     -3.912225      9.324245
  C      -9.530533     -3.865392      4.845073
  C      -9.341907     -4.054490      3.484809
  C      -8.115285     -4.526104      2.983806
  C      -7.896893     -4.507892      1.514313
  O      -8.789279     -4.360677      0.696410
  C      -3.121095     -5.106626      6.596052
  C      -4.023535     -5.750171      7.443589
  C      -4.083114     -5.434882      8.808314
  C      -5.035891     -6.114957      9.722683
  O      -5.039800     -5.983299     10.932457
  C      -6.147010     -6.977688      9.090837
  O      -6.863030     -6.658832      8.187209
  F      -6.312061     -8.140816      9.751901
  C      -3.216180     -4.469028      9.343164
  C      -2.308850     -3.836366      8.506595
  C      -2.232223     -4.144473      7.135103
  C      -1.188885     -3.432682      6.352218
  O      -0.899898     -3.632188      5.182303
  H      -0.347946     -2.693943      2.542153
  H      -1.501983      1.458989      2.335712
  H      -3.889153      0.786481      2.227545
  H      -5.522046     -0.817837      1.806864
  H      -6.475582     -4.969567      5.937147
  H     -10.462028     -3.456035      5.246027
  H     -10.118331     -3.788742      2.765535
  H      -6.835270     -4.605023      1.190339
  H      -4.698842     -6.487848      7.010005
  H      -3.273629     -4.230611     10.405232
  H      -1.627228     -3.083505      8.909472
  H      -0.640758     -2.664481      6.949883
  N      -4.516436     -3.177164      5.027812
  H      -4.740236     -2.707004      5.912634
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.077822123237
  N      -2.813037     -3.694291      2.532527
  C      -2.292754     -4.536825      1.444177
  C      -2.197337     -5.970210      1.917077
  N      -3.411051     -6.326593      2.701716
  C      -4.561805     -6.716775      1.851382
  C      -5.833543     -6.607264      2.669291
  N      -5.819150     -5.341779      3.414588
  Mo     -4.119464     -4.397666      3.855911
  N      -3.160830     -5.458659      5.216767
  C      -2.411235     -6.678791      4.886481
  C      -3.092215     -7.357997      3.717464
  H      -2.386469     -7.356773      5.753051
  H      -1.365209     -6.405065      4.660329
  H      -4.033616     -7.805688      4.059062
  H      -2.466336     -8.153138      3.280094
  H      -6.706066     -6.661438      2.001030
  H      -5.938528     -7.449835      3.377254
  H      -4.609306     -6.015401      1.005273
  H      -4.423894     -7.734222      1.448443
  H      -1.302595     -4.178657      1.124260
  H      -2.961061     -4.443005      0.569088
  H      -1.332491     -6.069247      2.585416
  H      -2.065763     -6.669213      1.075481
  C      -2.476268     -2.327962      2.464041
  C      -1.134810     -1.938404      2.478386
  C      -0.781863     -0.584588      2.440913
  C       0.666730     -0.261105      2.551046
  O       1.540797     -1.095131      2.710211
  C       1.096293      1.204743      2.376705
  O       0.831298      1.907153      1.450352
  F       1.942527      1.591434      3.360712
  C      -1.771347      0.412782      2.356303
  C      -3.102958      0.034543      2.288647
  C      -3.476968     -1.320774      2.349394
  C      -4.887425     -1.640837      2.155551
  O      -5.419344     -2.732451      2.382590
  C      -7.072428     -4.871397      3.885168
  C      -7.267802     -4.694328      5.259912
  C      -8.464882     -4.166775      5.754531
  C      -8.653707     -3.877203      7.195404
  O      -9.733279     -3.705539      7.730302
  C      -7.379487     -3.624738      8.038442
  O      -6.351775     -3.138297      7.665039
  F      -7.584167     -3.912198      9.341697
  C      -9.530954     -3.878673      4.864640
  C      -9.349701     -4.072356      3.504070
  C      -8.123739     -4.538795      2.996645
  C      -7.921301     -4.536260      1.524518
  O      -8.822905     -4.397156      0.715396
  C      -3.121040     -5.117493      6.597120
  C      -4.018493     -5.758406      7.452418
  C      -4.076403     -5.433603      8.815253
  C      -5.029274     -6.108563      9.734381
  O      -5.035515     -5.965959     10.942678
  C      -6.148888     -6.961321      9.103997
  O      -6.860860     -6.638491      8.198578
  F      -6.328600     -8.120049      9.770357
  C      -3.210882     -4.463005      9.341996
  C      -2.307744     -3.834090      8.498497
  C      -2.234755     -4.150280      7.128629
  C      -1.193864     -3.442137      6.343580
  O      -0.898042     -3.654542      5.179648
  H      -0.344406     -2.682484      2.577511
  H      -1.500277      1.466852      2.322976
  H      -3.883564      0.790986      2.183382
  H      -5.507607     -0.816984      1.743920
  H      -6.463625     -4.965030      5.941148
  H     -10.462817     -3.475786      5.271235
  H     -10.133555     -3.817856      2.788715
  H      -6.862274     -4.627593      1.190570
  H      -4.693642     -6.499871      7.025481
  H      -3.266770     -4.217331     10.402548
  H      -1.626882     -3.077063      8.894942
  H      -0.651990     -2.664548      6.934964
  N      -4.525861     -3.181053      5.022478
  H      -4.754232     -2.697892      5.899096
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668048-7aPM/orca E -6611.078021935548
  N      -2.814061     -3.696167      2.538829
  C      -2.287278     -4.536066      1.452619
  C      -2.196123     -5.970025      1.923942
  N      -3.413794     -6.326079      2.701834
  C      -4.560032     -6.713252      1.843319
  C      -5.837065     -6.608898      2.655654
  N      -5.828695     -5.346417      3.406951
  Mo     -4.131133     -4.401014      3.853801
  N      -3.166995     -5.460105      5.212687
  C      -2.419309     -6.681467      4.885609
  C      -3.099235     -7.360424      3.716386
  H      -2.397588     -7.358149      5.753366
  H      -1.372413     -6.410641      4.660453
  H      -4.041675     -7.807328      4.056144
  H      -2.473745     -8.156257      3.279883
  H      -6.706378     -6.663115      1.983362
  H      -5.943094     -7.455075      3.359246
  H      -4.602818     -6.007372      1.000797
  H      -4.418397     -7.728364      1.435976
  H      -1.293534     -4.181057      1.140296
  H      -2.948756     -4.438629      0.572771
  H      -1.334722     -6.071763      2.596172
  H      -2.061180     -6.667664      1.081814
  C      -2.476138     -2.331062      2.474042
  C      -1.134447     -1.940566      2.487598
  C      -0.781948     -0.586773      2.453638
  C       0.666825     -0.263789      2.562849
  O       1.541161     -1.098209      2.718899
  C       1.097151      1.201225      2.384343
  O       0.820776      1.906359      1.463252
  F       1.944389      1.589860      3.366215
  C      -1.771273      0.410986      2.372436
  C      -3.102806      0.032435      2.305778
  C      -3.475986     -1.323217      2.364161
  C      -4.884991     -1.646349      2.171263
  O      -5.414410     -2.739040      2.400568
  C      -7.083856     -4.878967      3.876496
  C      -7.283531     -4.709429      5.251846
  C      -8.481516     -4.184684      5.746953
  C      -8.672095     -3.895233      7.187408
  O      -9.752576     -3.727730      7.721419
  C      -7.399078     -3.628620      8.029251
  O      -6.371646     -3.144539      7.651522
  F      -7.605604     -3.898152      9.335606
  C      -9.546364     -3.893110      4.855496
  C      -9.361002     -4.077752      3.494397
  C      -8.132339     -4.538342      2.987542
  C      -7.923551     -4.517387      1.516623
  O      -8.822276     -4.373079      0.705119
  C      -3.121481     -5.112830      6.591206
  C      -4.017981     -5.744102      7.454503
  C      -4.064868     -5.413689      8.816160
  C      -5.016195     -6.076618      9.744128
  O      -5.013114     -5.930119     10.952212
  C      -6.133791     -6.942317      9.127813
  O      -6.855166     -6.631299      8.225608
  F      -6.291061     -8.102642      9.795971
  C      -3.189574     -4.445791      9.333414
  C      -2.287965     -3.825951      8.481590
  C      -2.224802     -4.150302      7.113181
  C      -1.181307     -3.459804      6.316711
  O      -0.880767     -3.698680      5.158576
  H      -0.343602     -2.684608      2.583564
  H      -1.500455      1.465369      2.341403
  H      -3.884021      0.788563      2.202759
  H      -5.507765     -0.825891      1.756556
  H      -6.480712     -4.983263      5.933582
  H     -10.478766     -3.490450      5.262012
  H     -10.142204     -3.817209      2.778348
  H      -6.862347     -4.595153      1.186132
  H      -4.700633     -6.482920      7.034800
  H      -3.238176     -4.194097     10.392851
  H      -1.599487     -3.071820      8.870325
  H      -0.640115     -2.670260      6.893312
  N      -4.523199     -3.190125      5.031533
  H      -4.740375     -2.719929      5.917999
