77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.784056182754
  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      -6.067690     -2.961759      5.530301
  H      -5.329943     -4.158123      6.419603
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.805304937596
  N      -2.776934     -3.577744      2.417430
  C      -2.207096     -4.528705      1.462925
  C      -2.129552     -5.879574      2.138302
  N      -3.401830     -6.069890      2.855852
  C      -4.459620     -6.417565      1.884491
  C      -5.784714     -6.170504      2.559709
  N      -5.632179     -4.978653      3.397258
  Mo     -4.017368     -4.038462      3.920648
  N      -3.331086     -5.258561      5.312578
  C      -2.699121     -6.564092      5.108802
  C      -3.270048     -7.164181      3.844685
  H      -2.859679     -7.230446      5.964024
  H      -1.609554     -6.407849      5.023385
  H      -4.257100     -7.587998      4.056613
  H      -2.625186     -7.959989      3.446844
  H      -6.577073     -6.017478      1.813048
  H      -6.102410     -7.020527      3.187463
  H      -4.376515     -5.770458      1.004884
  H      -4.355064     -7.463580      1.564129
  H      -1.215810     -4.224099      1.114485
  H      -2.850995     -4.556174      0.568375
  H      -1.306114     -5.880721      2.863132
  H      -1.968285     -6.685480      1.407702
  C      -2.250329     -2.293622      2.286829
  C      -0.896199     -2.071505      2.019420
  C      -0.380962     -0.791583      1.791605
  C       1.062968     -0.667624      1.584747
  O       1.853895     -1.604248      1.532683
  C       1.615390      0.749813      1.423195
  O       2.127048      1.256677      0.480390
  F       1.513192      1.439523      2.611247
  C      -1.252919      0.327307      1.752789
  C      -2.577658      0.152100      2.047120
  C      -3.098708     -1.128086      2.387588
  C      -4.415190     -1.261762      2.836790
  O      -4.836000     -2.350669      3.382428
  C      -6.941049     -4.726233      3.918736
  C      -7.318507     -5.323933      5.132671
  C      -8.613352     -5.159183      5.637069
  C      -9.025666     -5.674846      6.979838
  O     -10.055110     -6.297599      7.174137
  C      -8.171206     -5.216645      8.146408
  O      -7.256201     -4.429588      8.136069
  F      -8.772564     -5.495320      9.338864
  C      -9.563182     -4.443892      4.887800
  C      -9.195164     -3.850420      3.694892
  C      -7.885240     -3.969859      3.198672
  C      -7.508492     -3.281473      1.949638
  O      -8.262273     -2.604847      1.275224
  C      -3.341320     -4.895364      6.668733
  C      -3.923360     -5.723837      7.621224
  C      -3.940085     -5.368477      8.975613
  C      -4.686661     -6.149157      9.982299
  O      -4.364742     -6.190229     11.176986
  C      -5.926775     -6.827922      9.507131
  O      -6.506374     -6.710000      8.439594
  F      -6.512184     -7.573959     10.482917
  C      -3.207097     -4.236371      9.399965
  C      -2.608010     -3.412691      8.476094
  C      -2.716848     -3.678299      7.089418
  C      -2.240032     -2.776033      6.102040
  O      -2.589251     -2.845505      4.886910
  H      -0.172545     -2.882733      2.042081
  H      -0.868928      1.315085      1.513405
  H      -3.255820      1.001313      2.070791
  H      -5.124303     -0.429884      2.764648
  H      -6.612445     -5.946137      5.673261
  H     -10.577607     -4.352581      5.266033
  H      -9.913065     -3.278875      3.111817
  H      -6.440792     -3.411432      1.657140
  H      -4.417288     -6.636113      7.304099
  H      -3.167225     -4.019235     10.463408
  H      -2.085072     -2.515249      8.797876
  H      -1.550617     -1.970682      6.392893
  N      -5.250191     -3.524382      5.548115
  H      -5.942874     -2.773145      5.541845
  H      -5.260661     -3.965808      6.466670
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.823664746570
  N      -2.752978     -3.559093      2.405899
  C      -2.179959     -4.521496      1.458318
  C      -2.110800     -5.868769      2.134978
  N      -3.393277     -6.068462      2.843345
  C      -4.446574     -6.419023      1.860585
  C      -5.780383     -6.187060      2.520046
  N      -5.659548     -4.987634      3.363851
  Mo     -4.022399     -4.030262      3.915909
  N      -3.338079     -5.272309      5.327741
  C      -2.708560     -6.579029      5.105666
  C      -3.269294     -7.166313      3.835475
  H      -2.878278     -7.254812      5.954779
  H      -1.614791     -6.428406      5.027339
  H      -4.262285     -7.588943      4.033749
  H      -2.620808     -7.962870      3.435005
  H      -6.565513     -6.044602      1.759695
  H      -6.095407     -7.046414      3.142699
  H      -4.355815     -5.768303      0.982060
  H      -4.327818     -7.466912      1.538923
  H      -1.183546     -4.216995      1.118251
  H      -2.815693     -4.553697      0.555349
  H      -1.294081     -5.870108      2.870134
  H      -1.942181     -6.678579      1.404946
  C      -2.222739     -2.265980      2.274059
  C      -0.866826     -2.048291      2.006181
  C      -0.345477     -0.764766      1.779604
  C       1.099820     -0.643689      1.568311
  O       1.899338     -1.585751      1.510640
  C       1.667663      0.771222      1.402832
  O       2.185169      1.266070      0.447120
  F       1.578576      1.465263      2.596296
  C      -1.219467      0.358356      1.746304
  C      -2.549561      0.184293      2.041630
  C      -3.074730     -1.098262      2.378729
  C      -4.395972     -1.223252      2.827974
  O      -4.846174     -2.313809      3.373727
  C      -6.972861     -4.742522      3.892540
  C      -7.292551     -5.301847      5.142917
  C      -8.567032     -5.146437      5.695258
  C      -8.879752     -5.603335      7.086672
  O      -9.864429     -6.268373      7.372939
  C      -7.985279     -5.014914      8.187819
  O      -7.156924     -4.151641      8.060791
  F      -8.508887     -5.270756      9.425565
  C      -9.572733     -4.488944      4.951998
  C      -9.262531     -3.930411      3.721040
  C      -7.959356     -4.031310      3.179972
  C      -7.639287     -3.378090      1.894292
  O      -8.441065     -2.739014      1.217657
  C      -3.360080     -4.920645      6.690418
  C      -3.960086     -5.765078      7.618930
  C      -4.016144     -5.426127      8.982373
  C      -4.781695     -6.221236      9.968828
  O      -4.478916     -6.253452     11.177397
  C      -6.016782     -6.938212      9.484412
  O      -6.593623     -6.858946      8.411085
  F      -6.582668     -7.686312     10.473257
  C      -3.295108     -4.286144      9.431178
  C      -2.677022     -3.446630      8.522674
  C      -2.752990     -3.699084      7.126388
  C      -2.267329     -2.777812      6.153656
  O      -2.588212     -2.825628      4.917489
  H      -0.145400     -2.868561      2.024785
  H      -0.834126      1.353372      1.508737
  H      -3.230430      1.040446      2.067929
  H      -5.098346     -0.381698      2.755405
  H      -6.541559     -5.876757      5.684144
  H     -10.578767     -4.403391      5.370516
  H     -10.019329     -3.394716      3.141623
  H      -6.577597     -3.494934      1.566438
  H      -4.444607     -6.678477      7.273360
  H      -3.280100     -4.073398     10.502408
  H      -2.166708     -2.541094      8.865823
  H      -1.591486     -1.965554      6.471244
  N      -5.241407     -3.468134      5.499832
  H      -5.908720     -2.700283      5.452463
  H      -5.278608     -3.883184      6.426214
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.833222631932
  N      -2.738309     -3.556839      2.410195
  C      -2.157136     -4.529761      1.477882
  C      -2.091465     -5.870524      2.161666
  N      -3.384508     -6.083172      2.851594
  C      -4.428448     -6.436433      1.854765
  C      -5.775417     -6.218988      2.495120
  N      -5.685790     -5.017842      3.342045
  Mo     -4.037320     -4.041592      3.921638
  N      -3.351549     -5.289327      5.358019
  C      -2.721047     -6.593387      5.124615
  C      -3.270721     -7.176534      3.851176
  H      -2.896976     -7.274167      5.969170
  H      -1.625706     -6.445718      5.054629
  H      -4.268749     -7.594914      4.034244
  H      -2.620922     -7.974363      3.453702
  H      -6.550153     -6.087758      1.721170
  H      -6.090136     -7.084683      3.110378
  H      -4.323992     -5.781706      0.980521
  H      -4.293620     -7.482357      1.530610
  H      -1.157786     -4.222148      1.148040
  H      -2.780562     -4.572155      0.566438
  H      -1.288435     -5.866107      2.912044
  H      -1.907116     -6.684876      1.439624
  C      -2.216281     -2.260573      2.267229
  C      -0.863618     -2.040957      1.992585
  C      -0.347205     -0.754997      1.759676
  C       1.091618     -0.628412      1.534187
  O       1.899203     -1.565781      1.472998
  C       1.662515      0.781590      1.347676
  O       2.175274      1.255588      0.379512
  F       1.594476      1.490319      2.534784
  C      -1.226011      0.364310      1.732626
  C      -2.555154      0.184724      2.032035
  C      -3.075394     -1.099780      2.370061
  C      -4.396564     -1.220319      2.816273
  O      -4.871975     -2.301458      3.363246
  C      -6.985460     -4.749518      3.882235
  C      -7.285744     -5.295421      5.140755
  C      -8.539275     -5.104963      5.721513
  C      -8.826103     -5.561038      7.115631
  O      -9.832795     -6.176584      7.427833
  C      -7.852407     -5.033379      8.193968
  O      -6.946958     -4.263674      8.027959
  F      -8.313322     -5.316679      9.450432
  C      -9.545731     -4.415707      5.005774
  C      -9.252067     -3.869526      3.765737
  C      -7.965871     -4.011082      3.192347
  C      -7.649821     -3.366419      1.903643
  O      -8.447424     -2.701445      1.244328
  C      -3.380212     -4.931966      6.718755
  C      -3.986124     -5.777006      7.639058
  C      -4.073887     -5.431222      8.999552
  C      -4.849074     -6.233394      9.960720
  O      -4.608858     -6.235678     11.184739
  C      -6.021008     -7.017387      9.416505
  O      -6.512114     -7.004614      8.302237
  F      -6.596117     -7.786863     10.382898
  C      -3.381462     -4.274169      9.454007
  C      -2.756339     -3.434295      8.550289
  C      -2.799289     -3.698193      7.153028
  C      -2.311829     -2.769715      6.191302
  O      -2.599230     -2.810267      4.945720
  H      -0.142748     -2.861773      2.004609
  H      -0.847568      1.362145      1.494018
  H      -3.239271      1.038639      2.058572
  H      -5.092951     -0.374577      2.740775
  H      -6.528091     -5.878120      5.667181
  H     -10.536704     -4.297988      5.451811
  H     -10.004991     -3.308212      3.205638
  H      -6.599704     -3.511582      1.554039
  H      -4.459009     -6.695078      7.286897
  H      -3.393675     -4.048932     10.522758
  H      -2.270513     -2.515944      8.895910
  H      -1.662522     -1.943284      6.526358
  N      -5.246288     -3.449325      5.450730
  H      -5.888079     -2.664477      5.358067
  H      -5.313372     -3.848137      6.386116
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.839749772846
  N      -2.729310     -3.545721      2.420279
  C      -2.147514     -4.523713      1.496473
  C      -2.085941     -5.863149      2.177836
  N      -3.384852     -6.089536      2.850295
  C      -4.419854     -6.435422      1.842192
  C      -5.775256     -6.234020      2.469047
  N      -5.711231     -5.042900      3.320500
  Mo     -4.052946     -4.054415      3.931655
  N      -3.362177     -5.313145      5.380624
  C      -2.734865     -6.611292      5.126228
  C      -3.280325     -7.183120      3.848583
  H      -2.913041     -7.301186      5.962807
  H      -1.639435     -6.467554      5.060931
  H      -4.282122     -7.596305      4.017498
  H      -2.633224     -7.980420      3.448123
  H      -6.540949     -6.107140      1.685645
  H      -6.090249     -7.107143      3.072151
  H      -4.302750     -5.770739      0.978073
  H      -4.272977     -7.475500      1.507706
  H      -1.146385     -4.215608      1.174510
  H      -2.761569     -4.567282      0.579552
  H      -1.295467     -5.860760      2.940448
  H      -1.890084     -6.676615      1.459132
  C      -2.214672     -2.253073      2.272274
  C      -0.866252     -2.029590      1.988253
  C      -0.356790     -0.742108      1.756021
  C       1.072836     -0.608073      1.513330
  O       1.884161     -1.537270      1.442346
  C       1.644725      0.796534      1.312844
  O       2.145950      1.256218      0.337810
  F       1.597363      1.514990      2.492527
  C      -1.237733      0.372626      1.744536
  C      -2.562247      0.186609      2.050199
  C      -3.076990     -1.100717      2.381970
  C      -4.395598     -1.217363      2.824550
  O      -4.897539     -2.282974      3.365605
  C      -6.995840     -4.762218      3.868422
  C      -7.296205     -5.286181      5.133995
  C      -8.548404     -5.073477      5.707158
  C      -8.853765     -5.508619      7.099344
  O      -9.868356     -6.108019      7.406802
  C      -7.890641     -4.968913      8.181980
  O      -6.993026     -4.192891      8.018434
  F      -8.376351     -5.234674      9.428012
  C      -9.545533     -4.382544      4.984407
  C      -9.246869     -3.853876      3.742116
  C      -7.965803     -4.019092      3.173085
  C      -7.636319     -3.397261      1.880415
  O      -8.420364     -2.731933      1.213612
  C      -3.383205     -4.959053      6.739618
  C      -3.978973     -5.804742      7.664000
  C      -4.049850     -5.463204      9.026648
  C      -4.791123     -6.273953      9.996359
  O      -4.530473     -6.279472     11.212272
  C      -5.967381     -7.062505      9.472723
  O      -6.500584     -7.017025      8.384799
  F      -6.517259     -7.831740     10.451999
  C      -3.360072     -4.303924      9.472931
  C      -2.758004     -3.459523      8.565083
  C      -2.810213     -3.721695      7.168842
  C      -2.332478     -2.782981      6.220415
  O      -2.595995     -2.806441      4.975074
  H      -0.146448     -2.847844      1.987610
  H      -0.866664      1.371519      1.511052
  H      -3.246746      1.036105      2.083874
  H      -5.082563     -0.365331      2.751029
  H      -6.538879     -5.861658      5.666733
  H     -10.531578     -4.246829      5.429236
  H      -9.988977     -3.288332      3.176997
  H      -6.590401     -3.561324      1.533928
  H      -4.448978     -6.722085      7.315643
  H      -3.359172     -4.079175     10.539053
  H      -2.278319     -2.539654      8.905991
  H      -1.699252     -1.952159      6.570440
  N      -5.236322     -3.450156      5.414208
  H      -5.849652     -2.646979      5.284474
  H      -5.326638     -3.841216      6.355249
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.843499028356
  N      -2.712787     -3.536341      2.431893
  C      -2.132618     -4.523515      1.517885
  C      -2.084409     -5.861456      2.200495
  N      -3.391828     -6.087880      2.852762
  C      -4.418233     -6.420434      1.833978
  C      -5.777609     -6.225088      2.450393
  N      -5.724012     -5.045287      3.304707
  Mo     -4.059349     -4.056805      3.937966
  N      -3.374262     -5.318154      5.395635
  C      -2.758263     -6.617313      5.134225
  C      -3.305513     -7.180339      3.852792
  H      -2.944533     -7.311742      5.966172
  H      -1.661205     -6.485060      5.074918
  H      -4.314165     -7.579201      4.013884
  H      -2.668518     -7.987300      3.455404
  H      -6.537002     -6.098258      1.660097
  H      -6.096105     -7.103402      3.044232
  H      -4.289330     -5.746007      0.979376
  H      -4.269799     -7.456348      1.487725
  H      -1.126683     -4.226016      1.201211
  H      -2.738545     -4.564884      0.595545
  H      -1.307228     -5.861869      2.976410
  H      -1.878090     -6.676855      1.486792
  C      -2.200944     -2.249198      2.273305
  C      -0.853552     -2.023072      1.976604
  C      -0.347857     -0.736386      1.740738
  C       1.078287     -0.600522      1.478555
  O       1.889668     -1.527071      1.403129
  C       1.648558      0.801517      1.255290
  O       2.140233      1.246136      0.269729
  F       1.622138      1.533595      2.426069
  C      -1.227655      0.378859      1.741804
  C      -2.548823      0.191439      2.055143
  C      -3.062022     -1.097660      2.383978
  C      -4.382533     -1.209726      2.818457
  O      -4.903444     -2.261020      3.357406
  C      -7.002790     -4.770185      3.861216
  C      -7.305080     -5.293077      5.128131
  C      -8.555835     -5.069035      5.702656
  C      -8.873274     -5.508277      7.090856
  O      -9.899558     -6.089256      7.394685
  C      -7.892051     -5.015990      8.177265
  O      -6.951909     -4.287872      8.029874
  F      -8.337805     -5.349755      9.417103
  C      -9.545778     -4.365270      4.985112
  C      -9.246000     -3.837178      3.743509
  C      -7.970290     -4.015859      3.170532
  C      -7.638410     -3.392028      1.878436
  O      -8.416025     -2.717424      1.217621
  C      -3.394169     -4.963137      6.751263
  C      -3.991375     -5.805146      7.681496
  C      -4.069352     -5.454317      9.041628
  C      -4.801700     -6.261684     10.022370
  O      -4.559507     -6.227630     11.239607
  C      -5.946079     -7.106616      9.509618
  O      -6.450886     -7.133794      8.409614
  F      -6.453755     -7.897481     10.495590
  C      -3.389312     -4.286383      9.480535
  C      -2.788427     -3.447156      8.570848
  C      -2.829188     -3.719256      7.176186
  C      -2.343189     -2.780678      6.234606
  O      -2.581453     -2.799430      4.987384
  H      -0.133289     -2.840063      1.966539
  H      -0.858444      1.378440      1.510406
  H      -3.233067      1.040412      2.093602
  H      -5.060402     -0.349112      2.740454
  H      -6.547813     -5.867648      5.660240
  H     -10.527922     -4.218928      5.434442
  H      -9.982317     -3.259854      3.182963
  H      -6.594364     -3.563130      1.528740
  H      -4.457719     -6.724707      7.337065
  H      -3.395269     -4.051897     10.544313
  H      -2.316893     -2.521731      8.907260
  H      -1.720867     -1.946156      6.599451
  N      -5.217886     -3.446591      5.403555
  H      -5.798946     -2.621776      5.263986
  H      -5.322551     -3.838630      6.341159
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.846233259083
  N      -2.695649     -3.530549      2.450407
  C      -2.112024     -4.525184      1.546385
  C      -2.076748     -5.862592      2.230458
  N      -3.393887     -6.089314      2.860245
  C      -4.411294     -6.408681      1.830487
  C      -5.774975     -6.218784      2.439280
  N      -5.726495     -5.048080      3.299745
  Mo     -4.061066     -4.065106      3.949114
  N      -3.378395     -5.324627      5.408632
  C      -2.771854     -6.626113      5.143679
  C      -3.324982     -7.181641      3.860593
  H      -2.963444     -7.324894      5.971548
  H      -1.673249     -6.504775      5.087549
  H      -4.339792     -7.565487      4.019761
  H      -2.700083     -8.000028      3.466340
  H      -6.528850     -6.091176      1.642714
  H      -6.097355     -7.103235      3.022994
  H      -4.273946     -5.722707      0.986293
  H      -4.262598     -7.439947      1.469381
  H      -1.100514     -4.239473      1.235494
  H      -2.709003     -4.564400      0.617868
  H      -1.313818     -5.863351      3.020436
  H      -1.855718     -6.678976      1.521670
  C      -2.190257     -2.247080      2.278756
  C      -0.844795     -2.014478      1.963119
  C      -0.346058     -0.728117      1.720517
  C       1.077643     -0.589585      1.432644
  O       1.889817     -1.514201      1.351864
  C       1.638801      0.813207      1.183529
  O       2.112054      1.248381      0.183607
  F       1.625854      1.561158      2.344201
  C      -1.225885      0.387972      1.736830
  C      -2.542974      0.197111      2.062985
  C      -3.051192     -1.094844      2.391029
  C      -4.374875     -1.207488      2.818489
  O      -4.904729     -2.250844      3.355100
  C      -7.004787     -4.775521      3.859465
  C      -7.315018     -5.293485      5.127770
  C      -8.566982     -5.058410      5.698837
  C      -8.905099     -5.499971      7.083214
  O      -9.955759     -6.042006      7.379942
  C      -7.920913     -5.050435      8.180795
  O      -6.948157     -4.361007      8.051079
  F      -8.393298     -5.365464      9.412355
  C      -9.546973     -4.342887      4.980611
  C      -9.240359     -3.816759      3.738993
  C      -7.967063     -4.009905      3.167965
  C      -7.629415     -3.382949      1.875968
  O      -8.400931     -2.701004      1.216540
  C      -3.391201     -4.970526      6.760734
  C      -3.983875     -5.814663      7.695184
  C      -4.069444     -5.459588      9.051593
  C      -4.802194     -6.269728     10.032448
  O      -4.594763     -6.203691     11.253620
  C      -5.899441     -7.171062      9.505458
  O      -6.381626     -7.227683      8.397671
  F      -6.419622     -7.946309     10.498856
  C      -3.403537     -4.282401      9.490090
  C      -2.803780     -3.443103      8.580131
  C      -2.834971     -3.721054      7.185749
  C      -2.344438     -2.780025      6.247824
  O      -2.564582     -2.798056      4.998730
  H      -0.121341     -2.828829      1.941208
  H      -0.859341      1.388969      1.505701
  H      -3.229217      1.044777      2.108282
  H      -5.046727     -0.340576      2.734240
  H      -6.560323     -5.866691      5.665154
  H     -10.527827     -4.185368      5.430307
  H      -9.968921     -3.227869      3.179169
  H      -6.585484     -3.561281      1.526779
  H      -4.449302     -6.735810      7.351544
  H      -3.420236     -4.042196     10.552985
  H      -2.342110     -2.511224      8.914377
  H      -1.732036     -1.941962      6.625943
  N      -5.210018     -3.458205      5.413976
  H      -5.769004     -2.617613      5.276283
  H      -5.326532     -3.858451      6.345303
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.848547379001
  N      -2.683530     -3.525141      2.472534
  C      -2.090930     -4.530819      1.585610
  C      -2.075939     -5.865549      2.276250
  N      -3.407129     -6.087430      2.876075
  C      -4.409083     -6.393676      1.829218
  C      -5.780802     -6.202273      2.422017
  N      -5.735637     -5.036733      3.289540
  Mo     -4.074428     -4.067461      3.958307
  N      -3.402325     -5.320229      5.423507
  C      -2.805886     -6.627518      5.161872
  C      -3.363133     -7.178002      3.878269
  H      -3.005640     -7.327472      5.986921
  H      -1.705682     -6.519112      5.110712
  H      -4.384983     -7.543360      4.035987
  H      -2.751994     -8.010694      3.491506
  H      -6.523297     -6.071319      1.614647
  H      -6.114757     -7.090284      2.994554
  H      -4.257705     -5.697882      0.995263
  H      -4.261290     -7.421059      1.455593
  H      -1.071133     -4.261724      1.286351
  H      -2.672974     -4.570084      0.647367
  H      -1.332167     -5.864187      3.084183
  H      -1.836519     -6.684980      1.576572
  C      -2.182795     -2.245907      2.286149
  C      -0.838346     -2.009548      1.954266
  C      -0.343276     -0.725441      1.703269
  C       1.079712     -0.590003      1.394672
  O       1.889500     -1.516454      1.312783
  C       1.633772      0.812251      1.121535
  O       2.096655      1.236226      0.110354
  F       1.635775      1.573212      2.273767
  C      -1.219986      0.394270      1.728663
  C      -2.534467      0.203343      2.065138
  C      -3.040915     -1.089056      2.394906
  C      -4.370443     -1.199303      2.811273
  O      -4.908920     -2.236757      3.344545
  C      -7.018544     -4.758226      3.837962
  C      -7.346697     -5.279065      5.098374
  C      -8.604394     -5.044187      5.655819
  C      -8.960577     -5.505023      7.028433
  O     -10.022437     -6.036026      7.311504
  C      -7.966545     -5.117968      8.135187
  O      -6.971450     -4.455322      8.028261
  F      -8.412753     -5.508153      9.353387
  C      -9.573002     -4.317579      4.933628
  C      -9.248809     -3.783184      3.698356
  C      -7.970623     -3.982017      3.140268
  C      -7.618754     -3.345706      1.854126
  O      -8.382303     -2.655979      1.192566
  C      -3.400433     -4.965113      6.774196
  C      -3.971032     -5.816658      7.720477
  C      -4.034049     -5.466959      9.078123
  C      -4.729686     -6.287617     10.082133
  O      -4.505576     -6.193713     11.297472
  C      -5.814141     -7.232619      9.596314
  O      -6.328378     -7.322048      8.506663
  F      -6.271203     -8.018080     10.613700
  C      -3.375842     -4.281946      9.508844
  C      -2.798118     -3.435757      8.590596
  C      -2.844135     -3.714012      7.196881
  C      -2.354359     -2.770668      6.258136
  O      -2.561296     -2.792060      5.007666
  H      -0.112665     -2.822069      1.925730
  H      -0.852574      1.394844      1.496268
  H      -3.221320      1.050835      2.113929
  H      -5.034604     -0.326542      2.713687
  H      -6.599698     -5.856538      5.642878
  H     -10.557604     -4.157857      5.375171
  H      -9.966949     -3.183736      3.135686
  H      -6.571478     -3.524885      1.514665
  H      -4.434871     -6.740955      7.382882
  H      -3.378911     -4.044378     10.572718
  H      -2.336923     -2.500866      8.918391
  H      -1.744955     -1.933385      6.644878
  N      -5.231915     -3.457718      5.422310
  H      -5.773746     -2.604884      5.285358
  H      -5.364932     -3.863976      6.348824
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.850336859350
  N      -2.668370     -3.521050      2.490329
  C      -2.070105     -4.538025      1.619447
  C      -2.077091     -5.869375      2.316082
  N      -3.419803     -6.082997      2.891910
  C      -4.410069     -6.372955      1.831026
  C      -5.786793     -6.175875      2.411975
  N      -5.738019     -5.016905      3.290678
  Mo     -4.078757     -4.068515      3.969711
  N      -3.414677     -5.314645      5.436170
  C      -2.831654     -6.630293      5.176824
  C      -3.398329     -7.173145      3.893918
  H      -3.039039     -7.330161      5.999314
  H      -1.730390     -6.536460      5.127269
  H      -4.426737     -7.518146      4.054392
  H      -2.804404     -8.019855      3.510530
  H      -6.520223     -6.035408      1.598249
  H      -6.132737     -7.065811      2.973610
  H      -4.246772     -5.667088      1.007907
  H      -4.266754     -7.396065      1.444277
  H      -1.042563     -4.288000      1.331051
  H      -2.639112     -4.576747      0.673112
  H      -1.349332     -5.867204      3.137987
  H      -1.824970     -6.692014      1.624758
  C      -2.171927     -2.246290      2.290059
  C      -0.830767     -2.008161      1.936153
  C      -0.338215     -0.726796      1.677056
  C       1.081986     -0.597604      1.344094
  O       1.885927     -1.527368      1.254406
  C       1.631928      0.802864      1.054479
  O       2.073515      1.223533      0.032424
  F       1.642578      1.573434      2.199811
  C      -1.208856      0.397526      1.716754
  C      -2.518896      0.207873      2.070604
  C      -3.024160     -1.083497      2.403156
  C      -4.357296     -1.188593      2.815665
  O      -4.901582     -2.221876      3.345186
  C      -7.025102     -4.738568      3.831627
  C      -7.369656     -5.274436      5.079365
  C      -8.635401     -5.049974      5.623505
  C      -9.011514     -5.545460      6.976584
  O     -10.088158     -6.061043      7.235014
  C      -8.020890     -5.225053      8.104818
  O      -7.026033     -4.557400      8.037582
  F      -8.484911     -5.655496      9.301687
  C      -9.594664     -4.311752      4.900106
  C      -9.252867     -3.759129      3.677368
  C      -7.968202     -3.953840      3.132612
  C      -7.602848     -3.303275      1.857130
  O      -8.360533     -2.606517      1.195796
  C      -3.400974     -4.957405      6.786984
  C      -3.959044     -5.809586      7.743120
  C      -4.012556     -5.456819      9.098691
  C      -4.694609     -6.275575     10.114280
  O      -4.486772     -6.146734     11.327965
  C      -5.742716     -7.271977      9.643659
  O      -6.228625     -7.423690      8.550248
  F      -6.146942     -8.074562     10.670614
  C      -3.364202     -4.264455      9.523403
  C      -2.795724     -3.419705      8.598242
  C      -2.845802     -3.704958      7.206812
  C      -2.350426     -2.764000      6.266330
  O      -2.545979     -2.790337      5.015368
  H      -0.104458     -2.819201      1.897896
  H      -0.840227      1.396819      1.482743
  H      -3.204257      1.055718      2.128730
  H      -5.013246     -0.310515      2.708632
  H      -6.630659     -5.861648      5.624177
  H     -10.584878     -4.159272      5.330745
  H      -9.962647     -3.150798      3.114380
  H      -6.553064     -3.480722      1.526362
  H      -4.427070     -6.733953      7.412413
  H      -3.365515     -4.023403     10.586069
  H      -2.336557     -2.481498      8.918471
  H      -1.741667     -1.929310      6.659331
  N      -5.238891     -3.450197      5.438684
  H      -5.770190     -2.590140      5.304288
  H      -5.378041     -3.856387      6.364420
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.851900806838
  N      -2.655699     -3.518916      2.504629
  C      -2.049540     -4.546301      1.650769
  C      -2.077201     -5.873441      2.353427
  N      -3.430336     -6.081020      2.907990
  C      -4.409912     -6.357437      1.834068
  C      -5.791528     -6.155042      2.402666
  N      -5.740630     -5.001617      3.293641
  Mo     -4.084181     -4.074701      3.981573
  N      -3.424698     -5.313986      5.449611
  C      -2.853360     -6.637623      5.191799
  C      -3.428118     -7.171847      3.908890
  H      -3.068298     -7.337124      6.012025
  H      -1.751399     -6.555843      5.143742
  H      -4.462336     -7.498338      4.071869
  H      -2.849964     -8.030111      3.526393
  H      -6.515908     -6.003052      1.583503
  H      -6.149042     -7.045676      2.954832
  H      -4.236541     -5.642661      1.020776
  H      -4.269091     -7.376760      1.436561
  H      -1.014557     -4.313124      1.375741
  H      -2.604377     -4.586511      0.695875
  H      -1.364378     -5.868984      3.187997
  H      -1.813300     -6.699518      1.670463
  C      -2.166359     -2.246337      2.293279
  C      -0.830225     -2.004040      1.915928
  C      -0.342180     -0.723388      1.650973
  C       1.074088     -0.598381      1.293433
  O       1.872492     -1.531045      1.189458
  C       1.620449      0.800873      0.993661
  O       2.052159      1.216884     -0.034241
  F       1.662435      1.567202      2.141105
  C      -1.208470      0.403482      1.708258
  C      -2.513214      0.211470      2.081659
  C      -3.014793     -1.079851      2.415649
  C      -4.350462     -1.181554      2.827202
  O      -4.898446     -2.213500      3.351632
  C      -7.033438     -4.718586      3.821093
  C      -7.393948     -5.261432      5.059868
  C      -8.665787     -5.038703      5.591445
  C      -9.055032     -5.557783      6.928495
  O     -10.149915     -6.041387      7.174817
  C      -8.052883     -5.309993      8.067758
  O      -7.039943     -4.670754      8.020240
  F      -8.510191     -5.805525      9.242256
  C      -9.614487     -4.289639      4.862846
  C      -9.254884     -3.729377      3.649049
  C      -7.964311     -3.927494      3.116659
  C      -7.582834     -3.274289      1.848224
  O      -8.331752     -2.569360      1.183617
  C      -3.402150     -4.953933      6.801817
  C      -3.945191     -5.808915      7.765522
  C      -3.990869     -5.454694      9.120479
  C      -4.655516     -6.275404     10.145442
  O      -4.465187     -6.114017     11.357806
  C      -5.654822     -7.331858      9.689786
  O      -6.144767     -7.516287      8.605611
  F      -6.059571     -8.095094     10.746518
  C      -3.355927     -4.252948      9.540020
  C      -2.798565     -3.407752      8.608132
  C      -2.851285     -3.699383      7.218733
  C      -2.351849     -2.759440      6.277133
  O      -2.537234     -2.789799      5.025321
  H      -0.102285     -2.812636      1.865524
  H      -0.841488      1.403090      1.473455
  H      -3.198685      1.058556      2.152371
  H      -5.000722     -0.299862      2.714124
  H      -6.663337     -5.856504      5.607702
  H     -10.609376     -4.137304      5.282625
  H      -9.955181     -3.113640      3.082321
  H      -6.531641     -3.456673      1.526575
  H      -4.413798     -6.735177      7.441108
  H      -3.355690     -4.009103     10.601946
  H      -2.343830     -2.464893      8.921502
  H      -1.744946     -1.925809      6.675475
  N      -5.246365     -3.445124      5.451746
  H      -5.773431     -2.583330      5.316670
  H      -5.388951     -3.847875      6.377952
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.853286928961
  N      -2.646212     -3.520705      2.518213
  C      -2.027605     -4.556361      1.683706
  C      -2.073448     -5.879587      2.392462
  N      -3.436083     -6.084209      2.925863
  C      -4.404661     -6.349997      1.839329
  C      -5.791997     -6.144334      2.394444
  N      -5.743112     -4.997235      3.297576
  Mo     -4.090666     -4.089016      3.995723
  N      -3.431577     -5.322001      5.466482
  C      -2.872233     -6.652158      5.209309
  C      -3.451892     -7.176782      3.924519
  H      -3.096085     -7.350900      6.027783
  H      -1.769754     -6.580800      5.163689
  H      -4.491619     -7.486293      4.086570
  H      -2.887375     -8.043998      3.541537
  H      -6.506794     -5.979900      1.569672
  H      -6.160576     -7.035408      2.937904
  H      -4.221338     -5.627881      1.034708
  H      -4.263353     -7.366167      1.433975
  H      -0.985248     -4.334672      1.427005
  H      -2.564589     -4.600298      0.718550
  H      -1.375994     -5.871671      3.239909
  H      -1.797401     -6.709333      1.718593
  C      -2.166483     -2.248880      2.298497
  C      -0.836656     -1.999780      1.898109
  C      -0.356284     -0.717593      1.628113
  C       1.054557     -0.590110      1.246888
  O       1.852035     -1.521206      1.128000
  C       1.595889      0.810352      0.944458
  O       1.997480      1.235127     -0.091623
  F       1.631828      1.580514      2.089689
  C      -1.221106      0.408351      1.704731
  C      -2.519658      0.210055      2.097510
  C      -3.014411     -1.082868      2.431825
  C      -4.351084     -1.184761      2.843514
  O      -4.901203     -2.216254      3.361593
  C      -7.040690     -4.701449      3.807108
  C      -7.420544     -5.236899      5.043336
  C      -8.697874     -5.000962      5.558288
  C      -9.107526     -5.524662      6.883813
  O     -10.224592     -5.957719      7.125743
  C      -8.086344     -5.361414      8.026760
  O      -7.052718     -4.758043      7.993057
  F      -8.550638     -5.898153      9.179912
  C      -9.629359     -4.242197      4.815576
  C      -9.248202     -3.688936      3.606431
  C      -7.952951     -3.902786      3.089268
  C      -7.548507     -3.259359      1.823941
  O      -8.281563     -2.546305      1.149280
  C      -3.400106     -4.959157      6.818979
  C      -3.926254     -5.817691      7.788570
  C      -3.955364     -5.466710      9.145393
  C      -4.601586     -6.290432     10.178410
  O      -4.420901     -6.107274     11.389159
  C      -5.584303     -7.372518      9.738262
  O      -6.075170     -7.580690      8.660150
  F      -5.956260     -8.137759     10.805851
  C      -3.326387     -4.259212      9.558979
  C      -2.786259     -3.410707      8.620147
  C      -2.850917     -3.703339      7.231736
  C      -2.355406     -2.760712      6.289715
  O      -2.536585     -2.791328      5.038411
  H      -0.106107     -2.804749      1.833546
  H      -0.859421      1.409865      1.469465
  H      -3.207077      1.054675      2.181418
  H      -4.999186     -0.301171      2.729419
  H      -6.701969     -5.838042      5.600659
  H     -10.627900     -4.078460      5.222366
  H      -9.934242     -3.065977      3.029956
  H      -6.497210     -3.457619      1.512916
  H      -4.396341     -6.745245      7.470326
  H      -3.316705     -4.015721     10.620941
  H      -2.332866     -2.464965      8.927520
  H      -1.750353     -1.926458      6.690903
  N      -5.256202     -3.452207      5.459180
  H      -5.792196     -2.597493      5.316085
  H      -5.399498     -3.851210      6.386817
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.854409946520
  N      -2.639312     -3.524046      2.527711
  C      -2.008044     -4.565874      1.712276
  C      -2.069195     -5.884826      2.428192
  N      -3.439317     -6.086267      2.944279
  C      -4.398215     -6.342690      1.846556
  C      -5.790350     -6.133117      2.389049
  N      -5.743761     -4.992474      3.304152
  Mo     -4.096191     -4.103741      4.010003
  N      -3.436308     -5.330290      5.483831
  C      -2.888897     -6.666411      5.228181
  C      -3.470887     -7.181553      3.940016
  H      -3.122707     -7.363243      6.045353
  H      -1.786099     -6.604007      5.185573
  H      -4.515451     -7.475809      4.099299
  H      -2.917890     -8.055191      3.555353
  H      -6.496501     -5.955023      1.560280
  H      -6.169277     -7.023397      2.925873
  H      -4.205442     -5.615060      1.049095
  H      -4.256199     -7.356597      1.436279
  H      -0.959241     -4.352164      1.475201
  H      -2.526984     -4.615344      0.737355
  H      -1.384819     -5.872752      3.286276
  H      -1.784110     -6.718933      1.763633
  C      -2.170218     -2.251739      2.301009
  C      -0.847628     -1.994790      1.878868
  C      -0.376744     -0.709766      1.603415
  C       1.027379     -0.577105      1.198724
  O       1.823346     -1.506098      1.059107
  C       1.561522      0.824833      0.892340
  O       1.974928      1.241138     -0.141772
  F       1.658905      1.573859      2.048074
  C      -1.242267      0.412471      1.698153
  C      -2.534063      0.205808      2.109724
  C      -3.019916     -1.089169      2.445470
  C      -4.355774     -1.193438      2.860574
  O      -4.904704     -2.226036      3.372627
  C      -7.045011     -4.684984      3.796937
  C      -7.444737     -5.216396      5.029699
  C      -8.727836     -4.966158      5.527698
  C      -9.163157     -5.496236      6.838697
  O     -10.300003     -5.878154      7.073605
  C      -8.128741     -5.425956      7.986218
  O      -7.082450     -4.846704      7.978419
  F      -8.608255     -6.008535      9.109641
  C      -9.639334     -4.195142      4.771345
  C      -9.236297     -3.646865      3.569276
  C      -7.936829     -3.875448      3.067198
  C      -7.507397     -3.236842      1.808980
  O      -8.221662     -2.511793      1.127073
  C      -3.399871     -4.962713      6.836475
  C      -3.911902     -5.821874      7.811486
  C      -3.924068     -5.472490      9.170559
  C      -4.552526     -6.298371     10.210516
  O      -4.375263     -6.102769     11.420018
  C      -5.515607     -7.404000      9.782163
  O      -6.000095     -7.635459      8.706195
  F      -5.846137     -8.184291     10.852438
  C      -3.298753     -4.260335      9.575776
  C      -2.776380     -3.409662      8.629823
  C      -2.853186     -3.704187      7.242596
  C      -2.363239     -2.759367      6.299429
  O      -2.543225     -2.791709      5.049783
  H      -0.114060     -2.795144      1.799841
  H      -0.889024      1.416259      1.460963
  H      -3.224400      1.046682      2.205610
  H      -5.004916     -0.309723      2.751722
  H      -6.740494     -5.828249      5.592698
  H     -10.641169     -4.019966      5.164598
  H      -9.906843     -3.014795      2.984628
  H      -6.455724     -3.448900      1.509053
  H      -4.382628     -6.751490      7.501179
  H      -3.277911     -4.016207     10.637252
  H      -2.324083     -2.461444      8.930763
  H      -1.759917     -1.922887      6.699463
  N      -5.265380     -3.461552      5.465301
  H      -5.812757     -2.614628      5.317744
  H      -5.407278     -3.860623      6.393629
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.855531935334
  N      -2.629770     -3.531113      2.535000
  C      -1.987517     -4.578755      1.738011
  C      -2.064692     -5.893456      2.460905
  N      -3.441344     -6.087658      2.961842
  C      -4.391434     -6.332122      1.853243
  C      -5.787068     -6.116049      2.383425
  N      -5.741016     -4.983662      3.310903
  Mo     -4.096070     -4.116183      4.024717
  N      -3.438381     -5.339601      5.501289
  C      -2.907797     -6.683083      5.246817
  C      -3.490778     -7.186693      3.953687
  H      -3.155282     -7.377548      6.061444
  H      -1.804339     -6.633649      5.208658
  H      -4.540473     -7.464430      4.107766
  H      -2.949540     -8.066392      3.567004
  H      -6.484465     -5.922794      1.551200
  H      -6.177422     -7.005579      2.912739
  H      -4.186634     -5.600748      1.062169
  H      -4.251344     -7.344653      1.439518
  H      -0.932709     -4.372122      1.522060
  H      -2.487133     -4.633505      0.753226
  H      -1.391517     -5.879336      3.327749
  H      -1.775146     -6.732818      1.805218
  C      -2.167781     -2.258563      2.300936
  C      -0.851817     -1.997128      1.859293
  C      -0.388625     -0.710055      1.576986
  C       1.007986     -0.571580      1.150346
  O       1.804861     -1.497009      0.995225
  C       1.536712      0.832769      0.844633
  O       1.912613      1.264997     -0.197055
  F       1.609027      1.591174      1.996375
  C      -1.253935      0.409209      1.687110
  C      -2.539610      0.197622      2.115526
  C      -3.018546     -1.098744      2.454556
  C      -4.352273     -1.204225      2.876234
  O      -4.900224     -2.238283      3.383587
  C      -7.045022     -4.666003      3.788626
  C      -7.464609     -5.200745      5.014340
  C      -8.751670     -4.937208      5.498912
  C      -9.214341     -5.478696      6.793447
  O     -10.369113     -5.805445      7.023341
  C      -8.172885     -5.506059      7.941852
  O      -7.113757     -4.952044      7.968347
  F      -8.658050     -6.161984      9.020154
  C      -9.642321     -4.148919      4.734853
  C      -9.219383     -3.599541      3.541790
  C      -7.916921     -3.840701      3.051975
  C      -7.464286     -3.197601      1.804825
  O      -8.159655     -2.455910      1.122080
  C      -3.400421     -4.966341      6.853878
  C      -3.905547     -5.821899      7.834696
  C      -3.905381     -5.470327      9.195162
  C      -4.518376     -6.295840     10.243331
  O      -4.341977     -6.088767     11.451306
  C      -5.446788     -7.434757      9.827572
  O      -5.928442     -7.688929      8.754954
  F      -5.759724     -8.210134     10.906440
  C      -3.281623     -4.254751      9.589985
  C      -2.771323     -3.405072      8.637652
  C      -2.855594     -3.703906      7.251759
  C      -2.368530     -2.758676      6.306862
  O      -2.549009     -2.793013      5.058973
  H      -0.117023     -2.794286      1.766851
  H      -0.907769      1.414441      1.446460
  H      -3.231046      1.036150      2.220807
  H      -5.002333     -0.319904      2.777614
  H      -6.775681     -5.828734      5.576495
  H     -10.646248     -3.963621      5.117409
  H      -9.874588     -2.955049      2.953606
  H      -6.412880     -3.421196      1.512755
  H      -4.376769     -6.753737      7.533094
  H      -3.251351     -4.007668     10.650413
  H      -2.319707     -2.454947      8.932453
  H      -1.768117     -1.918786      6.704222
  N      -5.265477     -3.469771      5.475495
  H      -5.829715     -2.634078      5.325565
  H      -5.402047     -3.871729      6.403920
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.856483993856
  N      -2.622678     -3.532912      2.545360
  C      -1.965122     -4.585463      1.768023
  C      -2.059071     -5.897592      2.494610
  N      -3.442958     -6.085348      2.977161
  C      -4.382575     -6.317017      1.856714
  C      -5.782154     -6.097856      2.374456
  N      -5.738652     -4.975689      3.315015
  Mo     -4.095352     -4.123901      4.041045
  N      -3.437739     -5.347905      5.517638
  C      -2.927387     -6.698923      5.261195
  C      -3.511900     -7.188930      3.963252
  H      -3.189625     -7.393132      6.071207
  H      -1.823076     -6.666745      5.227785
  H      -4.566596     -7.450536      4.111305
  H      -2.982158     -8.074703      3.574615
  H      -6.470099     -5.891624      1.537507
  H      -6.182757     -6.990116      2.891543
  H      -4.165129     -5.581419      1.073127
  H      -4.243691     -7.327587      1.437681
  H      -0.904271     -4.384180      1.576914
  H      -2.440464     -4.644333      0.771553
  H      -1.398587     -5.883134      3.371017
  H      -1.763194     -6.740849      1.846651
  C      -2.167643     -2.260633      2.302021
  C      -0.858438     -1.995695      1.840225
  C      -0.402627     -0.707713      1.551459
  C       0.986673     -0.565177      1.102568
  O       1.783417     -1.488405      0.932269
  C       1.509019      0.841499      0.794731
  O       1.873609      1.277750     -0.249883
  F       1.590902      1.597753      1.947441
  C      -1.268157      0.410314      1.675489
  C      -2.547707      0.196053      2.120327
  C      -3.019705     -1.102067      2.464077
  C      -4.350463     -1.209603      2.894356
  O      -4.897787     -2.246153      3.397697
  C      -7.046204     -4.652283      3.778949
  C      -7.482462     -5.189479      4.997394
  C      -8.771200     -4.915744      5.472338
  C      -9.255544     -5.462991      6.756381
  O     -10.426110     -5.724410      6.992169
  C      -8.212148     -5.574234      7.898010
  O      -7.139334     -5.047811      7.951562
  F      -8.704136     -6.283287      8.938209
  C      -9.645687     -4.113462      4.704094
  C      -9.208025     -3.563942      3.516110
  C      -7.903923     -3.816435      3.036076
  C      -7.436215     -3.173346      1.793811
  O      -8.118833     -2.420881      1.109949
  C      -3.393789     -4.973113      6.869361
  C      -3.892174     -5.827500      7.855192
  C      -3.882905     -5.475134      9.215872
  C      -4.484120     -6.299700     10.272499
  O      -4.325309     -6.065388     11.477917
  C      -5.394832     -7.457876      9.871946
  O      -5.867606     -7.737501      8.801775
  F      -5.708219     -8.216836     10.962298
  C      -3.260665     -4.256991      9.603527
  C      -2.758402     -3.407206      8.646912
  C      -2.849476     -3.707884      7.261809
  C      -2.369219     -2.759417      6.315745
  O      -2.554016     -2.791516      5.068576
  H      -0.123084     -2.790506      1.734013
  H      -0.927744      1.416680      1.430823
  H      -3.239560      1.033227      2.234185
  H      -5.000838     -0.324352      2.804594
  H      -6.803270     -5.826588      5.561017
  H     -10.650696     -3.919680      5.080063
  H      -9.851844     -2.911028      2.924454
  H      -6.388115     -3.412752      1.502707
  H      -4.365167     -6.760056      7.559314
  H      -3.223472     -4.008029     10.663543
  H      -2.307954     -2.455246      8.937918
  H      -1.774230     -1.915680      6.713249
  N      -5.263880     -3.479973      5.493530
  H      -5.849396     -2.659981      5.340876
  H      -5.395041     -3.887648      6.419694
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.857479738178
  N      -2.615490     -3.534897      2.557028
  C      -1.938133     -4.592241      1.803406
  C      -2.051238     -5.901354      2.533908
  N      -3.443323     -6.080241      2.994595
  C      -4.369064     -6.299051      1.859412
  C      -5.773988     -6.076412      2.360745
  N      -5.735839     -4.965431      3.313927
  Mo     -4.093315     -4.125188      4.058504
  N      -3.439353     -5.353525      5.537072
  C      -2.953924     -6.712766      5.279214
  C      -3.536277     -7.187961      3.974650
  H      -3.236148     -7.406180      6.083231
  H      -1.848841     -6.703078      5.254194
  H      -4.596398     -7.432591      4.112211
  H      -3.016893     -8.079804      3.586049
  H      -6.449929     -5.858225      1.516847
  H      -6.186056     -6.972722      2.862174
  H      -4.134806     -5.561298      1.083009
  H      -4.231026     -7.308546      1.437153
  H      -0.871188     -4.393951      1.643986
  H      -2.382180     -4.656519      0.793090
  H      -1.405006     -5.886906      3.420743
  H      -1.748972     -6.749270      1.894918
  C      -2.166718     -2.263185      2.300779
  C      -0.864869     -1.996959      1.817880
  C      -0.416098     -0.709015      1.520508
  C       0.965056     -0.563356      1.049166
  O       1.760541     -1.485054      0.862384
  C       1.480725      0.844806      0.735303
  O       1.834920      1.281994     -0.313135
  F       1.577670      1.600359      1.887307
  C      -1.282486      0.408249      1.655464
  C      -2.555648      0.193914      2.116725
  C      -3.020750     -1.105447      2.468915
  C      -4.346541     -1.214433      2.910616
  O      -4.893687     -2.253664      3.411388
  C      -7.045794     -4.638713      3.767167
  C      -7.496045     -5.183810      4.975730
  C      -8.783519     -4.900786      5.447134
  C      -9.286994     -5.453466      6.722878
  O     -10.467329     -5.664035      6.963914
  C      -8.245177     -5.658114      7.848778
  O      -7.164470     -5.150413      7.940589
  F      -8.745064     -6.426052      8.842797
  C      -9.644002     -4.081374      4.681918
  C      -9.195110     -3.525822      3.499711
  C      -7.891157     -3.787718      3.025414
  C      -7.411464     -3.137408      1.790273
  O      -8.078329     -2.360099      1.119021
  C      -3.390825     -4.977376      6.886647
  C      -3.884666     -5.830171      7.876945
  C      -3.871226     -5.475521      9.236709
  C      -4.466645     -6.297712     10.300204
  O      -4.312190     -6.048310     11.503138
  C      -5.345924     -7.482120      9.911944
  O      -5.803611     -7.790280      8.842875
  F      -5.653652     -8.231124     11.010719
  C      -3.249491     -4.255748      9.618218
  C      -2.750792     -3.406761      8.658583
  C      -2.846469     -3.709255      7.274017
  C      -2.375086     -2.757666      6.326803
  O      -2.565766     -2.787294      5.079643
  H      -0.130069     -2.790148      1.698490
  H      -0.947694      1.414957      1.403973
  H      -3.247104      1.030589      2.236610
  H      -4.997551     -0.328766      2.830540
  H      -6.824750     -5.832763      5.535613
  H     -10.648351     -3.880208      5.056269
  H      -9.828956     -2.861569      2.909826
  H      -6.363294     -3.381242      1.503113
  H      -4.358592     -6.763650      7.585901
  H      -3.208043     -4.003894     10.677617
  H      -2.301403     -2.453499      8.947245
  H      -1.785347     -1.910161      6.723504
  N      -5.264327     -3.487623      5.511219
  H      -5.864689     -2.678881      5.358212
  H      -5.392742     -3.903992      6.433347
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.858447356227
  N      -2.606712     -3.535851      2.572138
  C      -1.907124     -4.597178      1.843516
  C      -2.041924     -5.903861      2.575418
  N      -3.442487     -6.072859      3.011554
  C      -4.351547     -6.277610      1.859574
  C      -5.762923     -6.051516      2.341956
  N      -5.731608     -4.953481      3.308341
  Mo     -4.088629     -4.121143      4.077687
  N      -3.440985     -5.359678      5.557786
  C      -2.983627     -6.727066      5.296780
  C      -3.561995     -7.184850      3.984123
  H      -3.288902     -7.420469      6.092463
  H      -1.878393     -6.743873      5.282692
  H      -4.627344     -7.412480      4.108755
  H      -3.052267     -8.082403      3.595990
  H      -6.424746     -5.821230      1.489786
  H      -6.187446     -6.953382      2.823366
  H      -4.097975     -5.537822      1.091593
  H      -4.214013     -7.285879      1.433827
  H      -0.834713     -4.401531      1.721147
  H      -2.315079     -4.665449      0.818575
  H      -1.410912     -5.891104      3.473061
  H      -1.732989     -6.755577      1.944696
  C      -2.164272     -2.264712      2.300870
  C      -0.871426     -1.996646      1.793798
  C      -0.430837     -0.708896      1.486505
  C       0.940344     -0.560552      0.989123
  O       1.733528     -1.481069      0.785164
  C       1.448519      0.848866      0.668738
  O       1.792599      1.286015     -0.383390
  F       1.568023      1.601518      1.820293
  C      -1.298022      0.407378      1.633846
  C      -2.563276      0.193118      2.114002
  C      -3.020446     -1.107471      2.475989
  C      -4.339482     -1.217348      2.931989
  O      -4.886309     -2.259756      3.430205
  C      -7.042656     -4.625057      3.754712
  C      -7.504302     -5.180190      4.952553
  C      -8.790577     -4.892458      5.422241
  C      -9.309987     -5.452304      6.689721
  O     -10.497420     -5.615118      6.936405
  C      -8.279076     -5.719132      7.804427
  O      -7.196318     -5.220830      7.931546
  F      -8.780825     -6.543060      8.753763
  C      -9.640441     -4.056935      4.663562
  C      -9.182182     -3.491389      3.488251
  C      -7.878293     -3.758685      3.018815
  C      -7.388098     -3.096868      1.792737
  O      -8.053066     -2.321178      1.118014
  C      -3.387123     -4.984440      6.905118
  C      -3.876140     -5.836799      7.899674
  C      -3.858318     -5.481040      9.257920
  C      -4.451042     -6.301219     10.326383
  O      -4.301445     -6.038202     11.526914
  C      -5.310975     -7.500012      9.946737
  O      -5.752393     -7.830302      8.877544
  F      -5.619818     -8.239248     11.051836
  C      -3.236125     -4.260599      9.635723
  C      -2.740738     -3.411559      8.674045
  C      -2.842359     -3.714156      7.289679
  C      -2.382141     -2.759393      6.341923
  O      -2.580105     -2.786095      5.094215
  H      -0.137536     -2.787541      1.658849
  H      -0.969474      1.414110      1.374226
  H      -3.254199      1.029100      2.240563
  H      -4.990459     -0.331021      2.863537
  H      -6.839119     -5.840938      5.506394
  H     -10.644198     -3.852125      5.037562
  H      -9.808022     -2.816134      2.902548
  H      -6.350812     -3.367903      1.490877
  H      -4.351521     -6.770740      7.612624
  H      -3.190341     -4.006957     10.694530
  H      -2.291460     -2.457970      8.961662
  H      -1.795355     -1.909801      6.737092
  N      -5.266707     -3.497004      5.531386
  H      -5.877438     -2.695777      5.380319
  H      -5.394979     -3.925132      6.448036
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.859463537515
  N      -2.596661     -3.538274      2.590526
  C      -1.872860     -4.604113      1.890467
  C      -2.032985     -5.908149      2.622118
  N      -3.442598     -6.068097      3.029801
  C      -4.331660     -6.259432      1.859401
  C      -5.750806     -6.029491      2.319156
  N      -5.727878     -4.944402      3.298573
  Mo     -4.085808     -4.117648      4.096557
  N      -3.446756     -5.367262      5.579532
  C      -3.017595     -6.742951      5.316290
  C      -3.590267     -7.182914      3.994898
  H      -3.347399     -7.435788      6.102669
  H      -1.913117     -6.786969      5.315664
  H      -4.660501     -7.393478      4.105915
  H      -3.090068     -8.086573      3.608349
  H      -6.395936     -5.786698      1.457441
  H      -6.189152     -6.936442      2.778610
  H      -4.058059     -5.516724      1.101485
  H      -4.192860     -7.265965      1.429723
  H      -0.795774     -4.412795      1.809973
  H      -2.240937     -4.675500      0.850910
  H      -1.420168     -5.897029      3.532253
  H      -1.714777     -6.762979      2.000205
  C      -2.162213     -2.268037      2.303032
  C      -0.880263     -1.995859      1.768795
  C      -0.449738     -0.707805      1.450034
  C       0.909754     -0.557436      0.922451
  O       1.699248     -1.477247      0.700813
  C       1.409179      0.852624      0.593058
  O       1.737822      1.288575     -0.464311
  F       1.553794      1.603404      1.742767
  C      -1.316814      0.406772      1.612122
  C      -2.572607      0.190220      2.113869
  C      -3.020459     -1.111377      2.485547
  C      -4.333204     -1.221049      2.955443
  O      -4.879874     -2.266141      3.450744
  C      -7.039245     -4.611013      3.737306
  C      -7.512456     -5.175360      4.924847
  C      -8.798007     -4.883270      5.392100
  C      -9.327069     -5.452866      6.650283
  O     -10.518618     -5.573361      6.905163
  C      -8.304046     -5.776921      7.749976
  O      -7.221136     -5.287037      7.902975
  F      -8.806517     -6.650059      8.657040
  C      -9.637573     -4.030740      4.640595
  C      -9.168214     -3.455442      3.473649
  C      -7.864211     -3.729408      3.008589
  C      -7.361743     -3.058476      1.792112
  O      -8.007084     -2.247909      1.139332
  C      -3.387053     -4.992492      6.925001
  C      -3.867042     -5.845535      7.925145
  C      -3.841382     -5.489151      9.281833
  C      -4.425766     -6.309889     10.355523
  O      -4.285388     -6.030072     11.553314
  C      -5.274112     -7.519084      9.985009
  O      -5.701138     -7.869696      8.917146
  F      -5.585209     -8.244452     11.098879
  C      -3.221461     -4.266020      9.656388
  C      -2.734277     -3.416244      8.691230
  C      -2.843620     -3.719950      7.307380
  C      -2.394121     -2.763578      6.358718
  O      -2.597386     -2.789565      5.110064
  H      -0.146838     -2.783220      1.615580
  H      -0.995609      1.413667      1.343991
  H      -3.264149      1.024349      2.248629
  H      -4.982730     -0.333215      2.897922
  H      -6.854174     -5.847735      5.473510
  H     -10.640969     -3.822053      5.013148
  H      -9.785421     -2.768544      2.892577
  H      -6.318932     -3.321950      1.503169
  H      -4.342212     -6.781140      7.643405
  H      -3.169594     -4.011025     10.714447
  H      -2.285585     -2.461643      8.976296
  H      -1.809118     -1.912264      6.751481
  N      -5.276751     -3.509925      5.548992
  H      -5.893792     -2.713325      5.398988
  H      -5.409241     -3.949312      6.460006
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.860513262290
  N      -2.585064     -3.538764      2.612583
  C      -1.836104     -4.609219      1.945683
  C      -2.025878     -5.910623      2.675397
  N      -3.445172     -6.062235      3.050121
  C      -4.311001     -6.238892      1.860216
  C      -5.738393     -6.003729      2.293799
  N      -5.724857     -4.932359      3.287396
  Mo     -4.086405     -4.113367      4.115306
  N      -3.459528     -5.373259      5.602210
  C      -3.059379     -6.757946      5.338470
  C      -3.623821     -7.178902      4.006995
  H      -3.416430     -7.448349      6.115002
  H      -1.956587     -6.828808      5.354574
  H      -4.698934     -7.370830      4.103451
  H      -3.134468     -8.089410      3.622281
  H      -6.364146     -5.745186      1.422358
  H      -6.192767     -6.913858      2.730910
  H      -4.017058     -5.491000      1.115211
  H      -4.169299     -7.242573      1.425040
  H      -0.755242     -4.422968      1.911805
  H      -2.161018     -4.682724      0.892109
  H      -1.435809     -5.901298      3.600379
  H      -1.695828     -6.768070      2.063168
  C      -2.159536     -2.271026      2.309457
  C      -0.890410     -1.996497      1.744693
  C      -0.468482     -0.708210      1.413640
  C       0.877460     -0.559634      0.850807
  O       1.658396     -1.481004      0.607360
  C       1.369836      0.849141      0.507608
  O       1.671764      1.282840     -0.558110
  F       1.542240      1.601250      1.652683
  C      -1.330946      0.406108      1.594313
  C      -2.576428      0.187130      2.120453
  C      -3.016915     -1.114165      2.500577
  C      -4.325122     -1.220371      2.983370
  O      -4.873125     -2.266707      3.474834
  C      -7.036810     -4.592327      3.716154
  C      -7.521411     -5.164973      4.895584
  C      -8.805823     -4.865355      5.361393
  C      -9.337683     -5.446206      6.610462
  O     -10.530478     -5.539409      6.874329
  C      -8.314755     -5.855615      7.681134
  O      -7.229657     -5.383303      7.859241
  F      -8.827903     -6.774363      8.537696
  C      -9.634089     -3.994187      4.616788
  C      -9.153533     -3.413009      3.458000
  C      -7.850022     -3.696116      2.994384
  C      -7.333970     -3.019362      1.787620
  O      -7.966611     -2.192840      1.141728
  C      -3.394574     -4.997942      6.946591
  C      -3.862693     -5.851688      7.952931
  C      -3.826658     -5.494468      9.308930
  C      -4.396696     -6.317752     10.388097
  O      -4.254951     -6.030482     11.583989
  C      -5.223479     -7.546993     10.028263
  O      -5.640786     -7.918388      8.964348
  F      -5.523454     -8.261512     11.152494
  C      -3.210470     -4.267328      9.679938
  C      -2.735305     -3.417368      8.709885
  C      -2.853018     -3.723524      7.326951
  C      -2.409558     -2.767476      6.377682
  O      -2.614679     -2.794889      5.128434
  H      -0.160077     -2.782111      1.569017
  H      -1.015952      1.412895      1.318378
  H      -3.267737      1.019742      2.266098
  H      -4.970717     -0.329132      2.936505
  H      -6.871307     -5.848560      5.440170
  H     -10.636456     -3.778573      4.987773
  H      -9.761434     -2.713572      2.882075
  H      -6.294471     -3.295280      1.499064
  H      -4.336023     -6.789887      7.678085
  H      -3.151114     -4.011320     10.737164
  H      -2.287207     -2.461079      8.990263
  H      -1.825948     -1.914087      6.767528
  N      -5.293109     -3.521078      5.562792
  H      -5.910411     -2.724542      5.413864
  H      -5.433500     -3.968976      6.468646
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.861591930719
  N      -2.571688     -3.534265      2.637530
  C      -1.795562     -4.606534      2.006724
  C      -2.015488     -5.906453      2.731654
  N      -3.444120     -6.051681      3.069290
  C      -4.283546     -6.210454      1.859665
  C      -5.719510     -5.970998      2.265042
  N      -5.718095     -4.916192      3.275389
  Mo     -4.085424     -4.105177      4.134216
  N      -3.473400     -5.378202      5.623518
  C      -3.102882     -6.771475      5.358811
  C      -3.655130     -7.170791      4.015117
  H      -3.490582     -7.458555      6.123311
  H      -2.002843     -6.868524      5.395704
  H      -4.734604     -7.344435      4.095355
  H      -3.176615     -8.087440      3.631212
  H      -6.323670     -5.693034      1.384484
  H      -6.190544     -6.883806      2.677867
  H      -3.969769     -5.453662      1.131753
  H      -4.136568     -7.209229      1.415784
  H      -0.712970     -4.421253      2.023886
  H      -2.074209     -4.681163      0.940233
  H      -1.452535     -5.899469      3.673055
  H      -1.670790     -6.764903      2.128947
  C      -2.156606     -2.271028      2.318398
  C      -0.903943     -1.998820      1.716146
  C      -0.488045     -0.711103      1.371938
  C       0.840000     -0.569848      0.764214
  O       1.605744     -1.495597      0.494228
  C       1.329095      0.835964      0.405499
  O       1.593085      1.268928     -0.669795
  F       1.539111      1.587711      1.544654
  C      -1.338840      0.405975      1.578424
  C      -2.571962      0.186935      2.134520
  C      -3.008217     -1.112487      2.522418
  C      -4.311745     -1.211764      3.021573
  O      -4.861654     -2.258434      3.508398
  C      -7.032826     -4.579285      3.696278
  C      -7.528687     -5.164335      4.868110
  C      -8.815926     -4.862259      5.329302
  C      -9.351116     -5.455552      6.568094
  O     -10.544577     -5.524071      6.838018
  C      -8.331500     -5.905205      7.631070
  O      -7.250781     -5.435002      7.829454
  F      -8.846609     -6.861856      8.443604
  C      -9.634826     -3.977478      4.588192
  C      -9.143484     -3.388995      3.440316
  C      -7.837717     -3.672379      2.980705
  C      -7.308211     -2.985633      1.787028
  O      -7.930479     -2.148107      1.145275
  C      -3.403858     -5.005593      6.967814
  C      -3.861062     -5.860687      7.979089
  C      -3.814403     -5.503789      9.335364
  C      -4.371986     -6.329912     10.417560
  O      -4.222826     -6.045300     11.612827
  C      -5.186031     -7.573266     10.064153
  O      -5.597397     -7.958037      9.003357
  F      -5.470121     -8.284639     11.194719
  C      -3.200434     -4.274024      9.705042
  C      -2.737390     -3.423856      8.731319
  C      -2.863526     -3.730488      7.349064
  C      -2.422825     -2.774397      6.401194
  O      -2.628523     -2.803208      5.152166
  H      -0.182745     -2.786169      1.510863
  H      -1.027779      1.411846      1.295502
  H      -3.259686      1.019581      2.295985
  H      -4.950620     -0.315117      2.988360
  H      -6.886189     -5.855989      5.410148
  H     -10.638287     -3.759365      4.953931
  H      -9.744523     -2.680332      2.868505
  H      -6.268749     -3.266016      1.503213
  H      -4.334181     -6.800191      7.710776
  H      -3.134091     -4.019127     10.761746
  H      -2.289221     -2.466415      9.007069
  H      -1.840052     -1.919140      6.787929
  N      -5.309488     -3.532802      5.576228
  H      -5.923557     -2.732935      5.430447
  H      -5.458170     -3.987164      6.477634
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.862645677124
  N      -2.558901     -3.528090      2.663815
  C      -1.755354     -4.602052      2.071817
  C      -2.001934     -5.900212      2.792993
  N      -3.439028     -6.039769      3.092055
  C      -4.252266     -6.180099      1.863926
  C      -5.696109     -5.936505      2.241546
  N      -5.707828     -4.898674      3.268985
  Mo     -4.082451     -4.096670      4.156257
  N      -3.485566     -5.381844      5.647327
  C      -3.144299     -6.782873      5.381433
  C      -3.682061     -7.161385      4.025726
  H      -3.563491     -7.465572      6.132865
  H      -2.047921     -6.905670      5.439803
  H      -4.765308     -7.317043      4.089072
  H      -3.214271     -8.083836      3.642347
  H      -6.277929     -5.638542      1.352522
  H      -6.183261     -6.851518      2.629597
  H      -3.919458     -5.414557      1.153642
  H      -4.100095     -7.173709      1.410608
  H      -0.674225     -4.413462      2.138765
  H      -1.986976     -4.681469      0.994520
  H      -1.468038     -5.893762      3.750690
  H      -1.641698     -6.760209      2.201631
  C      -2.155387     -2.269247      2.324954
  C      -0.921338     -2.002717      1.681363
  C      -0.511186     -0.717050      1.322192
  C       0.795101     -0.584995      0.665145
  O       1.543429     -1.515745      0.367402
  C       1.280605      0.817765      0.288442
  O       1.503375      1.250034     -0.796329
  F       1.536798      1.568198      1.419056
  C      -1.347229      0.405046      1.556347
  C      -2.566203      0.189610      2.145222
  C      -2.999124     -1.107512      2.542791
  C      -4.296302     -1.199356      3.061724
  O      -4.848459     -2.245384      3.546158
  C      -7.025447     -4.563663      3.679661
  C      -7.533241     -5.162183      4.841252
  C      -8.823297     -4.860626      5.296409
  C      -9.365422     -5.468514      6.523999
  O     -10.558827     -5.523145      6.797081
  C      -8.350177     -5.961002      7.577458
  O      -7.274182     -5.493384      7.804734
  F      -8.868773     -6.952879      8.341773
  C      -9.632795     -3.963061      4.559605
  C      -9.130487     -3.363634      3.423610
  C      -7.821713     -3.644540      2.969640
  C      -7.279115     -2.942160      1.791576
  O      -7.893884     -2.097432      1.152415
  C      -3.412710     -5.013026      6.990752
  C      -3.861218     -5.871085      8.004472
  C      -3.806291     -5.517430      9.361297
  C      -4.351657     -6.349914     10.443979
  O      -4.209312     -6.063321     11.639033
  C      -5.154345     -7.604489     10.091832
  O      -5.555716     -7.999926      9.031393
  F      -5.440492     -8.309823     11.225600
  C      -3.196039     -4.285408      9.731783
  C      -2.741951     -3.432849      8.756973
  C      -2.873017     -3.737304      7.374426
  C      -2.432172     -2.779376      6.429601
  O      -2.636414     -2.808055      5.180123
  H      -0.213649     -2.793501      1.445634
  H      -1.039117      1.409431      1.265610
  H      -3.247422      1.024151      2.323617
  H      -4.927496     -0.296869      3.043127
  H      -6.897946     -5.862229      5.380249
  H     -10.638086     -3.744633      4.919923
  H      -9.724750     -2.645490      2.856406
  H      -6.239230     -3.224539      1.511316
  H      -4.334320     -6.811463      7.740102
  H      -3.124832     -4.033912     10.788854
  H      -2.294537     -2.474480      9.030605
  H      -1.851644     -1.922544      6.815960
  N      -5.320085     -3.543645      5.593752
  H      -5.929097     -2.738944      5.452466
  H      -5.473691     -4.002179      6.492112
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.863735793457
  N      -2.547941     -3.516723      2.693922
  C      -1.714945     -4.589270      2.142162
  C      -1.982324     -5.886431      2.859758
  N      -3.427054     -6.023777      3.118357
  C      -4.214057     -6.144801      1.872829
  C      -5.665240     -5.897540      2.222338
  N      -5.692512     -4.876899      3.267423
  Mo     -4.077652     -4.085097      4.182235
  N      -3.497449     -5.383237      5.674114
  C      -3.183185     -6.791108      5.406211
  C      -3.700945     -7.149055      4.037550
  H      -3.635925     -7.468958      6.142024
  H      -2.091485     -6.937983      5.489039
  H      -4.787162     -7.289550      4.082173
  H      -3.241700     -8.075785      3.653911
  H      -6.223026     -5.578112      1.325416
  H      -6.168266     -6.813972      2.585079
  H      -3.864205     -5.369860      1.180902
  H      -4.056091     -7.132562      1.408809
  H      -0.638826     -4.387558      2.257393
  H      -1.899337     -4.677192      1.056287
  H      -1.480037     -5.878708      3.833846
  H      -1.604316     -6.747128      2.280552
  C      -2.157868     -2.262835      2.331130
  C      -0.945969     -2.009114      1.639824
  C      -0.539121     -0.727788      1.262898
  C       0.739493     -0.609862      0.549092
  O       1.464556     -1.547900      0.219982
  C       1.221621      0.788529      0.148806
  O       1.396316      1.218804     -0.945970
  F       1.535960      1.537517      1.265630
  C      -1.353130      0.403497      1.529228
  C      -2.554931      0.198092      2.156927
  C      -2.988003     -1.095087      2.566420
  C      -4.275863     -1.176593      3.112313
  O      -4.831270     -2.220987      3.595818
  C      -7.015046     -4.547523      3.664661
  C      -7.535106     -5.158726      4.815242
  C      -8.830039     -4.862271      5.259889
  C      -9.382529     -5.483969      6.476350
  O     -10.575124     -5.529977      6.750812
  C      -8.371510     -6.002102      7.528718
  O      -7.300081     -5.535211      7.782348
  F      -8.891782     -7.018924      8.253249
  C      -9.631472     -3.957018      4.524240
  C      -9.118266     -3.346229      3.399895
  C      -7.804629     -3.620339      2.955446
  C      -7.250917     -2.902359      1.792009
  O      -7.860967     -2.055199      1.152082
  C      -3.422478     -5.021330      7.017052
  C      -3.865502     -5.884832      8.029712
  C      -3.804170     -5.539191      9.388274
  C      -4.340792     -6.380861     10.467606
  O      -4.198923     -6.102827     11.664095
  C      -5.134853     -7.643395     10.110895
  O      -5.530321     -8.042314      9.049186
  F      -5.419590     -8.352690     11.242057
  C      -3.195793     -4.307461      9.763699
  C      -2.747500     -3.449436      8.791401
  C      -2.881582     -3.746401      7.407145
  C      -2.437195     -2.784086      6.468490
  O      -2.637834     -2.810043      5.217852
  H      -0.259652     -2.808132      1.372000
  H      -1.044983      1.405235      1.229661
  H      -3.223903      1.038091      2.355574
  H      -4.896286     -0.266385      3.112306
  H      -6.905360     -5.863314      5.354841
  H     -10.640685     -3.741869      4.876103
  H      -9.707382     -2.622535      2.833931
  H      -6.208233     -3.181201      1.517939
  H      -4.340191     -6.824462      7.765816
  H      -3.121462     -4.063638     10.822500
  H      -2.300015     -2.491307      9.066333
  H      -1.859047     -1.927002      6.857594
  N      -5.327859     -3.553467      5.615418
  H      -5.929894     -2.742467      5.479419
  H      -5.488143     -4.015750      6.510352
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.864738361676
  N      -2.538961     -3.510079      2.721008
  C      -1.677646     -4.580031      2.207679
  C      -1.961841     -5.875862      2.922850
  N      -3.412843     -6.009893      3.145010
  C      -4.175957     -6.112417      1.882903
  C      -5.632668     -5.860009      2.206501
  N      -5.674017     -4.856257      3.268674
  Mo     -4.070081     -4.077365      4.209078
  N      -3.504009     -5.387286      5.701167
  C      -3.218188     -6.801357      5.429516
  C      -3.716511     -7.139475      4.048720
  H      -3.703535     -7.473552      6.149360
  H      -2.132322     -6.974544      5.533990
  H      -4.805195     -7.264745      4.074132
  H      -3.265106     -8.069554      3.663944
  H      -6.167658     -5.520174      1.303274
  H      -6.150538     -6.777694      2.543773
  H      -3.809184     -5.331743      1.206578
  H      -4.015071     -7.095731      1.410303
  H      -0.609625     -4.362211      2.366426
  H      -1.816487     -4.678831      1.115889
  H      -1.486185     -5.866161      3.910163
  H      -1.569814     -6.738146      2.355543
  C      -2.163151     -2.259720      2.331143
  C      -0.973076     -2.017354      1.596559
  C      -0.572385     -0.740228      1.201390
  C       0.679303     -0.631300      0.440043
  O       1.387626     -1.573575      0.087199
  C       1.153790      0.764560      0.020246
  O       1.292594      1.192533     -1.080978
  F       1.512649      1.513400      1.123449
  C      -1.368759      0.397873      1.493732
  C      -2.552406      0.202786      2.157613
  C      -2.982448     -1.087135      2.581835
  C      -4.257145     -1.160269      3.158297
  O      -4.814123     -2.203096      3.644686
  C      -7.001002     -4.530234      3.651731
  C      -7.533938     -5.154092      4.788209
  C      -8.831760     -4.860726      5.223999
  C      -9.398927     -5.493854      6.428963
  O     -10.590941     -5.526582      6.704162
  C      -8.398317     -6.047345      7.474806
  O      -7.330108     -5.589451      7.761315
  F      -8.924265     -7.090705      8.154210
  C      -9.623975     -3.945640      4.491975
  C      -9.099101     -3.321724      3.379188
  C      -7.781349     -3.591872      2.945429
  C      -7.214955     -2.856217      1.798588
  O      -7.817966     -2.000584      1.163778
  C      -3.427481     -5.030741      7.043705
  C      -3.867950     -5.898497      8.054709
  C      -3.803633     -5.560060      9.414459
  C      -4.335571     -6.409077     10.490485
  O      -4.199953     -6.132911     11.687979
  C      -5.120550     -7.676151     10.129124
  O      -5.505434     -8.079829      9.064629
  F      -5.413025     -8.385870     11.257423
  C      -3.196814     -4.329197      9.794129
  C      -2.751045     -3.465883      8.825166
  C      -2.885771     -3.755894      7.439107
  C      -2.439358     -2.789183      6.506356
  O      -2.636654     -2.811153      5.253959
  H      -0.305721     -2.823219      1.304087
  H      -1.062862      1.397254      1.184069
  H      -3.209395      1.048021      2.373328
  H      -4.867571     -0.243651      3.179822
  H      -6.910023     -5.865974      5.325407
  H     -10.636153     -3.732667      4.837102
  H      -9.681074     -2.590198      2.815840
  H      -6.168057     -3.128449      1.533120
  H      -4.343765     -6.837333      7.790384
  H      -3.121032     -4.091440     10.854393
  H      -2.304123     -2.508272      9.103119
  H      -1.863798     -1.932583      6.899373
  N      -5.329734     -3.564452      5.640573
  H      -5.923463     -2.745708      5.513798
  H      -5.491397     -4.031163      6.532923
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.865621799281
  N      -2.535892     -3.501626      2.748692
  C      -1.645953     -4.564753      2.269348
  C      -1.938920     -5.860703      2.982087
  N      -3.394929     -5.994505      3.172377
  C      -4.136214     -6.080259      1.895003
  C      -5.597602     -5.821543      2.193883
  N      -5.653313     -4.834035      3.272378
  Mo     -4.062817     -4.069320      4.236836
  N      -3.508040     -5.390257      5.728452
  C      -3.249506     -6.809519      5.452443
  C      -3.725335     -7.129055      4.059414
  H      -3.768343     -7.475158      6.155028
  H      -2.170801     -7.009580      5.579297
  H      -4.815577     -7.242647      4.064207
  H      -3.278325     -8.060604      3.673171
  H      -6.109724     -5.461752      1.285213
  H      -6.130226     -6.739802      2.505230
  H      -3.753711     -5.296579      1.231614
  H      -3.973929     -7.060125      1.415528
  H      -0.588424     -4.321492      2.462167
  H      -1.745331     -4.676175      1.174322
  H      -1.483806     -5.848777      3.979264
  H      -1.535228     -6.723504      2.424004
  C      -2.176600     -2.256171      2.327020
  C      -1.006201     -2.029168      1.555096
  C      -0.610082     -0.757870      1.139461
  C       0.617995     -0.659088      0.339935
  O       1.310788     -1.606482     -0.030552
  C       1.084298      0.732917     -0.102107
  O       1.193940      1.154089     -1.209549
  F       1.479178      1.486532      0.985140
  C      -1.390203      0.387614      1.450330
  C      -2.555797      0.206822      2.148392
  C      -2.983654     -1.078329      2.591073
  C      -4.240594     -1.140994      3.204863
  O      -4.797984     -2.180034      3.700605
  C      -6.985295     -4.511492      3.640558
  C      -7.530838     -5.146109      4.762554
  C      -8.832170     -4.857206      5.187160
  C      -9.414801     -5.499444      6.381011
  O     -10.606384     -5.519766      6.655252
  C      -8.425927     -6.083554      7.420035
  O      -7.359265     -5.638571      7.733489
  F      -8.960010     -7.146332      8.062690
  C      -9.616191     -3.934387      4.457659
  C      -9.079397     -3.298395      3.355537
  C      -7.757084     -3.564968      2.935043
  C      -7.178699     -2.814624      1.802781
  O      -7.776411     -1.952873      1.171521
  C      -3.429498     -5.039984      7.071157
  C      -3.867651     -5.914084      8.078437
  C      -3.802444     -5.585072      9.439867
  C      -4.332079     -6.442364     10.510928
  O      -4.197880     -6.171041     11.710017
  C      -5.110472     -7.709909     10.143219
  O      -5.486970     -8.114544      9.075426
  F      -5.409014     -8.422999     11.267240
  C      -3.197535     -4.355691      9.826111
  C      -2.753106     -3.485340      8.862492
  C      -2.887124     -3.766115      7.474059
  C      -2.438745     -2.793963      6.548972
  O      -2.631083     -2.809006      5.294365
  H      -0.356626     -2.844809      1.249532
  H      -1.085133      1.383722      1.129335
  H      -3.198683      1.059171      2.378182
  H      -4.838212     -0.216883      3.251399
  H      -6.911716     -5.863234      5.299342
  H     -10.631933     -3.724683      4.794696
  H      -9.654486     -2.561258      2.792501
  H      -6.126225     -3.077106      1.549133
  H      -4.342965     -6.852164      7.810807
  H      -3.121668     -4.124969     10.888129
  H      -2.307514     -2.528663      9.146117
  H      -1.866498     -1.938798      6.949177
  N      -5.330235     -3.575434      5.668637
  H      -5.913111     -2.747110      5.553249
  H      -5.491043     -4.045965      6.559139
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.866332908538
  N      -2.528915     -3.500278      2.774462
  C      -1.614887     -4.559702      2.328574
  C      -1.924477     -5.855612      3.035420
  N      -3.384573     -5.983568      3.195774
  C      -4.102590     -6.054726      1.902952
  C      -5.568141     -5.786914      2.176587
  N      -5.636272     -4.815436      3.269031
  Mo     -4.056466     -4.065754      4.260727
  N      -3.510754     -5.397679      5.751800
  C      -3.283035     -6.821109      5.470330
  C      -3.742065     -7.121538      4.066698
  H      -3.831925     -7.479264      6.157221
  H      -2.212590     -7.050756      5.614652
  H      -4.833555     -7.220953      4.052028
  H      -3.300319     -8.055066      3.679317
  H      -6.058530     -5.409589      1.263038
  H      -6.115283     -6.705346      2.461532
  H      -3.700754     -5.271588      1.251240
  H      -3.940191     -7.033179      1.420815
  H      -0.566951     -4.304928      2.555719
  H      -1.675310     -4.677479      1.231585
  H      -1.487244     -5.845309      4.040801
  H      -1.513538     -6.719969      2.485232
  C      -2.184394     -2.259260      2.325944
  C      -1.030158     -2.036644      1.528291
  C      -0.646248     -0.768547      1.091341
  C       0.564113     -0.673618      0.265691
  O       1.251501     -1.623203     -0.109887
  C       1.019647      0.714947     -0.195704
  O       1.110990      1.126167     -1.308089
  F       1.434822      1.477062      0.877956
  C      -1.423408      0.377072      1.407967
  C      -2.573800      0.200896      2.131008
  C      -2.990393     -1.081239      2.593543
  C      -4.231767     -1.137337      3.236615
  O      -4.786695     -2.172924      3.743638
  C      -6.970628     -4.490650      3.626335
  C      -7.528068     -5.135253      4.735613
  C      -8.830536     -4.844434      5.154546
  C      -9.423789     -5.496306      6.336719
  O     -10.615212     -5.491776      6.614791
  C      -8.449990     -6.129321      7.355948
  O      -7.383474     -5.705809      7.693747
  F      -8.996517     -7.216603      7.951786
  C      -9.604755     -3.907873      4.431303
  C      -9.056164     -3.262708      3.339700
  C      -7.731974     -3.532867      2.927106
  C      -7.140081     -2.772906      1.808031
  O      -7.728817     -1.899092      1.184731
  C      -3.429302     -5.050867      7.094972
  C      -3.863686     -5.927783      8.102203
  C      -3.795658     -5.602641      9.464085
  C      -4.322134     -6.462858     10.534826
  O      -4.184993     -6.189511     11.733838
  C      -5.090831     -7.734071     10.168916
  O      -5.457992     -8.146069      9.100947
  F      -5.388633     -8.443880     11.295547
  C      -3.191700     -4.373250      9.852813
  C      -2.750951     -3.500132      8.890538
  C      -2.887329     -3.777393      7.501389
  C      -2.441663     -2.802172      6.580728
  O      -2.631514     -2.811044      5.324916
  H      -0.385789     -2.854160      1.217328
  H      -1.127167      1.371132      1.072653
  H      -3.213023      1.054481      2.366002
  H      -4.821330     -0.209191      3.300498
  H      -6.915490     -5.861366      5.267839
  H     -10.621375     -3.696461      4.763954
  H      -9.622763     -2.516451      2.780476
  H      -6.085208     -3.033491      1.563527
  H      -4.337587     -6.866054      7.834363
  H      -3.113209     -4.144042     10.914794
  H      -2.306228     -2.543920      9.176722
  H      -1.871830     -1.947861      6.985882
  N      -5.333221     -3.587784      5.692014
  H      -5.904201     -2.749415      5.590072
  H      -5.490018     -4.063728      6.580571
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.866960710365
  N      -2.529333     -3.493374      2.804280
  C      -1.592303     -4.543687      2.381508
  C      -1.903665     -5.842723      3.082652
  N      -3.366147     -5.970210      3.221991
  C      -4.066263     -6.029808      1.917129
  C      -5.533972     -5.749064      2.168292
  N      -5.613490     -4.790348      3.271921
  Mo     -4.048609     -4.059621      4.286429
  N      -3.508579     -5.400875      5.776002
  C      -3.306952     -6.827104      5.490811
  C      -3.743586     -7.112579      4.076705
  H      -3.887294     -7.475637      6.161420
  H      -2.245526     -7.083256      5.655023
  H      -4.835061     -7.206057      4.040906
  H      -3.300190     -8.044886      3.688474
  H      -6.002650     -5.354712      1.250585
  H      -6.097066     -6.664644      2.430619
  H      -3.647172     -5.251181      1.271838
  H      -3.907208     -7.009112      1.435808
  H      -0.554505     -4.262694      2.624530
  H      -1.629181     -4.670392      1.284592
  H      -1.475520     -5.835804      4.092223
  H      -1.489194     -6.705850      2.533502
  C      -2.203413     -2.258040      2.322666
  C      -1.059889     -2.047201      1.507403
  C      -0.687080     -0.786290      1.040709
  C       0.510359     -0.700335      0.196564
  O       1.196651     -1.653959     -0.171340
  C       0.952630      0.680969     -0.297000
  O       1.028023      1.071307     -1.417868
  F       1.376005      1.466111      0.756723
  C      -1.464117      0.361077      1.350692
  C      -2.599853      0.196455      2.098594
  C      -3.005750     -1.078793      2.589874
  C      -4.224151     -1.123085      3.274505
  O      -4.772442     -2.150647      3.804042
  C      -6.952276     -4.467625      3.617452
  C      -7.523082     -5.122757      4.713263
  C      -8.830037     -4.834213      5.119622
  C      -9.440655     -5.495096      6.288552
  O     -10.634990     -5.482867      6.553422
  C      -8.486221     -6.156885      7.304126
  O      -7.424709     -5.747680      7.671386
  F      -9.045587     -7.261447      7.860351
  C      -9.594649     -3.888728      4.397843
  C      -9.032544     -3.233122      3.318901
  C      -7.704109     -3.501777      2.920370
  C      -7.098076     -2.729394      1.816581
  O      -7.681978     -1.852732      1.193167
  C      -3.424426     -5.061165      7.120394
  C      -3.856179     -5.945498      8.122722
  C      -3.787479     -5.630106      9.486813
  C      -4.312016     -6.498947     10.551700
  O      -4.175801     -6.229657     11.752720
  C      -5.081692     -7.762987     10.177074
  O      -5.442560     -8.169182      9.104364
  F      -5.391511     -8.475793     11.298903
  C      -3.185503     -4.402154      9.883194
  C      -2.746220     -3.522426      8.926606
  C      -2.881713     -3.790298      7.535325
  C      -2.434492     -2.809144      6.623222
  O      -2.618216     -2.806824      5.366469
  H      -0.417296     -2.870943      1.209081
  H      -1.175834      1.350621      0.995527
  H      -3.233544      1.054130      2.333338
  H      -4.802318     -0.189261      3.357700
  H      -6.917431     -5.855170      5.244494
  H     -10.614668     -3.679252      4.720812
  H      -9.591144     -2.480641      2.760253
  H      -6.038203     -2.981901      1.586016
  H      -4.326561     -6.883701      7.849058
  H      -3.106207     -4.178877     10.946304
  H      -2.302730     -2.567887      9.220024
  H      -1.867581     -1.957600      7.038820
  N      -5.330497     -3.597156      5.719759
  H      -5.887952     -2.747948      5.631626
  H      -5.483805     -4.077808      6.606456
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.867522351394
  N      -2.523408     -3.490410      2.835147
  C      -1.568101     -4.536853      2.441067
  C      -1.895259     -5.838422      3.132116
  N      -3.360246     -5.959493      3.245436
  C      -4.037397     -6.009914      1.927429
  C      -5.507436     -5.714538      2.152525
  N      -5.598315     -4.767433      3.264152
  Mo     -4.045635     -4.053856      4.307906
  N      -3.513565     -5.404596      5.797415
  C      -3.342555     -6.833600      5.508983
  C      -3.761030     -7.103664      4.085745
  H      -3.951719     -7.471265      6.164505
  H      -2.291300     -7.117916      5.690821
  H      -4.852512     -7.186785      4.030207
  H      -3.319202     -8.037199      3.698475
  H      -5.953526     -5.305999      1.229585
  H      -6.085975     -6.626755      2.392458
  H      -3.596780     -5.237164      1.289940
  H      -3.880502     -6.991496      1.450304
  H      -0.538915     -4.248680      2.711291
  H      -1.574494     -4.664958      1.343859
  H      -1.482979     -5.838756      4.148163
  H      -1.476213     -6.701068      2.585718
  C      -2.210149     -2.261284      2.330191
  C      -1.073953     -2.053336      1.505264
  C      -0.718557     -0.798307      1.008247
  C       0.470196     -0.718739      0.151323
  O       1.159741     -1.674554     -0.204601
  C       0.892717      0.653948     -0.380663
  O       0.952175      1.016693     -1.511470
  F       1.316547      1.469929      0.649464
  C      -1.505192      0.346116      1.301558
  C      -2.630314      0.184771      2.066417
  C      -3.018963     -1.084300      2.586448
  C      -4.222875     -1.119974      3.297009
  O      -4.764155     -2.140451      3.846732
  C      -6.938150     -4.440357      3.600782
  C      -7.520477     -5.108326      4.683690
  C      -8.828615     -4.818827      5.085178
  C      -9.446651     -5.496878      6.239271
  O     -10.639541     -5.458969      6.512021
  C      -8.504181     -6.206090      7.231063
  O      -7.442377     -5.818743      7.617541
  F      -9.075295     -7.329295      7.740117
  C      -9.582860     -3.856487      4.373381
  C      -9.009865     -3.190282      3.307457
  C      -7.680494     -3.462063      2.912615
  C      -7.062928     -2.680424      1.821584
  O      -7.638582     -1.793826      1.204673
  C      -3.425462     -5.069331      7.141907
  C      -3.851001     -5.957890      8.144197
  C      -3.775463     -5.648022      9.509086
  C      -4.291949     -6.522144     10.574069
  O      -4.145178     -6.256147     11.775036
  C      -5.053088     -7.791235     10.201885
  O      -5.409930     -8.202527      9.130118
  F      -5.354229     -8.505505     11.325984
  C      -3.173504     -4.420244      9.908117
  C      -2.740254     -3.537282      8.952225
  C      -2.881104     -3.800334      7.560496
  C      -2.435671     -2.814903      6.652964
  O      -2.617440     -2.804084      5.396262
  H      -0.423105     -2.875425      1.220551
  H      -1.231356      1.331050      0.922803
  H      -3.269350      1.040811      2.292496
  H      -4.796101     -0.183574      3.385082
  H      -6.922453     -5.851384      5.208544
  H     -10.603445     -3.645421      4.693007
  H      -9.560893     -2.427092      2.755896
  H      -6.003551     -2.937034      1.594404
  H      -4.319089     -6.896539      7.869674
  H      -3.088253     -4.199676     10.971125
  H      -2.295579     -2.584001      9.247829
  H      -1.870041     -1.965109      7.074657
  N      -5.336479     -3.606077      5.739715
  H      -5.880982     -2.747318      5.664685
  H      -5.484170     -4.090634      6.625265
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6610.988792476132
  N      -2.519465     -3.486645      2.866623
  C      -1.549381     -4.528964      2.496200
  C      -1.889867     -5.834743      3.174498
  N      -3.356621     -5.949418      3.265819
  C      -4.013039     -5.993233      1.937013
  C      -5.483875     -5.681250      2.138133
  N      -5.584733     -4.742638      3.254659
  Mo     -4.042820     -4.046133      4.327313
  N      -3.515624     -5.406995      5.815957
  C      -3.376069     -6.838427      5.524543
  C      -3.777042     -7.095159      4.093337
  H      -4.012988     -7.463187      6.166129
  H      -2.335652     -7.149884      5.723268
  H      -4.868033     -7.171041      4.019462
  H      -3.334963     -8.029227      3.707343
  H      -5.908159     -5.260557      1.210107
  H      -6.077214     -6.588662      2.359756
  H      -3.551265     -5.228539      1.305045
  H      -3.860077     -6.978687      1.466862
  H      -0.528047     -4.235822      2.790234
  H      -1.530648     -4.655716      1.399097
  H      -1.491816     -5.845995      4.195937
  H      -1.467421     -6.694785      2.626561
  C      -2.217364     -2.262804      2.341638
  C      -1.084080     -2.056120      1.514148
  C      -0.748985     -0.808557      0.983360
  C       0.435152     -0.735768      0.119141
  O       1.140424     -1.690593     -0.207324
  C       0.840949      0.628014     -0.447412
  O       0.897354      0.961494     -1.587316
  F       1.252726      1.475873      0.562000
  C      -1.551192      0.330690      1.250611
  C      -2.668077      0.171594      2.028811
  C      -3.036392     -1.089580      2.581181
  C      -4.226104     -1.116340      3.316783
  O      -4.755550     -2.128358      3.892589
  C      -6.926920     -4.415887      3.583026
  C      -7.521038     -5.094593      4.655210
  C      -8.831205     -4.803279      5.050656
  C      -9.458404     -5.491850      6.193849
  O     -10.651931     -5.441446      6.463774
  C      -8.531113     -6.237185      7.173004
  O      -7.472273     -5.866585      7.582642
  F      -9.111829     -7.375353      7.636339
  C      -9.575414     -3.828453      4.344392
  C      -8.992062     -3.154954      3.290224
  C      -7.661337     -3.428573      2.900310
  C      -7.033378     -2.641654      1.819131
  O      -7.600039     -1.747339      1.205432
  C      -3.420722     -5.077975      7.160999
  C      -3.837817     -5.971511      8.163951
  C      -3.751755     -5.667979      9.529656
  C      -4.258202     -6.548496     10.594319
  O      -4.102854     -6.287735     11.795429
  C      -5.022404     -7.815768     10.221525
  O      -5.381567     -8.224785      9.149718
  F      -5.323931     -8.530983     11.345588
  C      -3.149104     -4.440959      9.931054
  C      -2.724337     -3.554060      8.975457
  C      -2.873755     -3.811126      7.583626
  C      -2.431153     -2.820568      6.680601
  O      -2.614067     -2.800993      5.424997
  H      -0.418346     -2.873341      1.250549
  H      -1.294527      1.309399      0.844523
  H      -3.316731      1.024079      2.240929
  H      -4.797501     -0.178808      3.403693
  H      -6.930372     -5.844856      5.177605
  H     -10.596989     -3.615291      4.659492
  H      -9.536567     -2.383770      2.743081
  H      -5.974569     -2.904067      1.595592
  H      -4.304590     -6.910523      7.889342
  H      -3.055654     -4.224435     10.994112
  H      -2.277669     -2.602058      9.272396
  H      -1.864331     -1.973567      7.107060
  N      -5.340455     -3.614105      5.759603
  H      -5.873096     -2.746831      5.698421
  H      -5.483016     -4.103519      6.643203
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.868467446915
  N      -2.515783     -3.482946      2.897942
  C      -1.531475     -4.521073      2.551478
  C      -1.884961     -5.831066      3.216892
  N      -3.353162     -5.939277      3.286175
  C      -3.988563     -5.976642      1.946871
  C      -5.459566     -5.647855      2.123958
  N      -5.570602     -4.717620      3.245054
  Mo     -4.040074     -4.038263      4.346516
  N      -3.517913     -5.409190      5.834238
  C      -3.409947     -6.842338      5.539633
  C      -3.793188     -7.086219      4.100805
  H      -4.074003     -7.453316      6.166991
  H      -2.381356     -7.180771      5.754935
  H      -4.883344     -7.154660      4.008602
  H      -3.350995     -8.021001      3.716374
  H      -5.861744     -5.215298      1.191272
  H      -6.067319     -6.550143      2.327007
  H      -3.505719     -5.220298      1.320867
  H      -3.839873     -6.965886      1.483583
  H      -0.518537     -4.223002      2.869036
  H      -1.487682     -4.646450      1.455055
  H      -1.501267     -5.853092      4.243432
  H      -1.458953     -6.688498      2.667573
  C      -2.224835     -2.264790      2.353132
  C      -1.094541     -2.058830      1.523149
  C      -0.780091     -0.819644      0.959250
  C       0.399576     -0.753306      0.088082
  O       1.120995     -1.705558     -0.209191
  C       0.788242      0.600866     -0.512303
  O       0.841987      0.905221     -1.660419
  F       1.187072      1.479751      0.475900
  C      -1.598232      0.313257      1.200957
  C      -2.706841      0.156509      1.992292
  C      -3.054478     -1.095943      2.576347
  C      -4.229800     -1.113228      3.336334
  O      -4.746805     -2.116458      3.937871
  C      -6.915070     -4.391213      3.565140
  C      -7.520658     -5.080513      4.626511
  C      -8.832776     -4.787573      5.016110
  C      -9.468671     -5.486630      6.148406
  O     -10.662634     -5.424256      6.415924
  C      -8.556534     -6.267051      7.113975
  O      -7.501050     -5.913553      7.546095
  F      -9.146201     -7.418487      7.531395
  C      -9.567261     -3.800567      4.315682
  C      -8.973903     -3.119885      3.273264
  C      -7.641861     -3.395145      2.888065
  C      -7.003861     -2.602978      1.816717
  O      -7.561788     -1.701165      1.206399
  C      -3.416178     -5.086473      7.179722
  C      -3.824864     -5.984938      8.183264
  C      -3.728197     -5.687722      9.549637
  C      -4.224629     -6.574606     10.613854
  O      -4.060583     -6.319181     11.815016
  C      -4.992052     -7.839984     10.240451
  O      -5.353685     -8.246613      9.168629
  F      -5.293834     -8.556203     11.364478
  C      -3.124692     -4.461529      9.953393
  C      -2.708345     -3.570756      8.998146
  C      -2.866393     -3.821848      7.606294
  C      -2.426400     -2.826279      6.707748
  O      -2.610377     -2.797935      5.453261
  H      -0.413742     -2.870057      1.280247
  H      -1.358976      1.284933      0.768095
  H      -3.365324      1.004850      2.190758
  H      -4.799421     -0.174571      3.421758
  H      -6.937122     -5.837738      5.146329
  H     -10.589767     -3.585442      4.626440
  H      -9.512116     -2.340904      2.730727
  H      -5.945649     -2.870983      1.596643
  H      -4.290403     -6.924260      7.908545
  H      -3.023004     -4.249041     11.016414
  H      -2.259550     -2.620087      9.296362
  H      -1.858250     -1.982200      7.138973
  N      -5.344488     -3.621805      5.779004
  H      -5.864945     -2.746294      5.731543
  H      -5.479949     -4.114209      6.661518
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.868919808646
  N      -2.517297     -3.481915      2.925646
  C      -1.521724     -4.516575      2.600942
  C      -1.885284     -5.830543      3.255662
  N      -3.354796     -5.933937      3.306517
  C      -3.971977     -5.970144      1.958284
  C      -5.442268     -5.625333      2.112808
  N      -5.561525     -4.698287      3.235000
  Mo     -4.043192     -4.032966      4.361484
  N      -3.521805     -5.407417      5.851158
  C      -3.444104     -6.842831      5.557883
  C      -3.810827     -7.080232      4.113212
  H      -4.132547     -7.437345      6.175176
  H      -2.427196     -7.204832      5.789267
  H      -4.899940     -7.143322      4.005468
  H      -3.368351     -8.016341      3.732361
  H      -5.824070     -5.185130      1.174933
  H      -6.062566     -6.521702      2.303322
  H      -3.470822     -5.223712      1.334970
  H      -3.827782     -6.964222      1.504155
  H      -0.516245     -4.215776      2.938576
  H      -1.456510     -4.641300      1.505669
  H      -1.515152     -5.862225      4.286777
  H      -1.455196     -6.684851      2.704709
  C      -2.234155     -2.268281      2.365519
  C      -1.098376     -2.061387      1.544579
  C      -0.801976     -0.831660      0.950525
  C       0.384601     -0.767477      0.088522
  O       1.116981     -1.717249     -0.189091
  C       0.744295      0.572636     -0.560162
  O       0.788380      0.838193     -1.718518
  F       1.125879      1.493871      0.395535
  C      -1.642719      0.291935      1.154757
  C      -2.750135      0.136999      1.948633
  C      -3.078415     -1.105474      2.564113
  C      -4.244507     -1.115358      3.339391
  O      -4.745578     -2.107718      3.971180
  C      -6.905958     -4.366646      3.546673
  C      -7.523633     -5.068968      4.592110
  C      -8.835035     -4.773451      4.978851
  C      -9.479897     -5.489536      6.095624
  O     -10.669662     -5.407752      6.374964
  C      -8.577162     -6.309272      7.038572
  O      -7.521205     -5.977702      7.488344
  F      -9.176808     -7.468236      7.413535
  C      -9.557651     -3.768527      4.292299
  C      -8.953093     -3.074787      3.264985
  C      -7.621048     -3.353536      2.881837
  C      -6.970276     -2.547479      1.828583
  O      -7.516015     -1.630945      1.230053
  C      -3.412541     -5.088199      7.195146
  C      -3.809770     -5.992117      8.199242
  C      -3.701694     -5.701214      9.565651
  C      -4.183433     -6.596466     10.629966
  O      -4.006754     -6.349194     11.830594
  C      -4.950292     -7.863737     10.257753
  O      -5.318481     -8.269031      9.187530
  F      -5.241011     -8.585875     11.380950
  C      -3.099186     -4.474908      9.969951
  C      -2.693019     -3.579049      9.014518
  C      -2.860498     -3.824579      7.622964
  C      -2.422515     -2.824694      6.726769
  O      -2.609449     -2.789677      5.473385
  H      -0.396031     -2.862845      1.332707
  H      -1.419365      1.255275      0.695800
  H      -3.421772      0.979577      2.126285
  H      -4.818392     -0.178455      3.413148
  H      -6.948683     -5.837867      5.104368
  H     -10.579895     -3.550464      4.602067
  H      -9.482125     -2.281751      2.733779
  H      -5.913256     -2.821955      1.609576
  H      -4.271772     -6.933284      7.925045
  H      -2.988539     -4.267006     11.032981
  H      -2.242963     -2.628999      9.312809
  H      -1.852817     -1.983158      7.161264
  N      -5.352523     -3.628398      5.794217
  H      -5.867639     -2.749146      5.755658
  H      -5.480223     -4.121991      6.677105
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.869352347613
  N      -2.524194     -3.481981      2.946519
  C      -1.517748     -4.511376      2.640661
  C      -1.887868     -5.829726      3.285852
  N      -3.358758     -5.931149      3.322172
  C      -3.961965     -5.967790      1.967571
  C      -5.431742     -5.612335      2.104582
  N      -5.558132     -4.685842      3.226889
  Mo     -4.048997     -4.029486      4.373369
  N      -3.521332     -5.405419      5.864948
  C      -3.474764     -6.843469      5.573266
  C      -3.826672     -7.076522      4.123797
  H      -4.186100     -7.419886      6.182161
  H      -2.470081     -7.228302      5.820056
  H      -4.914810     -7.135845      4.004191
  H      -3.384641     -8.013883      3.745713
  H      -5.797194     -5.166607      1.162707
  H      -6.060695     -6.504219      2.286645
  H      -3.448728     -5.228097      1.346070
  H      -3.820093     -6.965050      1.519765
  H      -0.520113     -4.207869      2.998810
  H      -1.431210     -4.634341      1.546755
  H      -1.530446     -5.869595      4.321026
  H      -1.452422     -6.679862      2.732779
  C      -2.247542     -2.271639      2.376279
  C      -1.104157     -2.064204      1.566543
  C      -0.823256     -0.843720      0.946944
  C       0.373141     -0.777353      0.099123
  O       1.130725     -1.716972     -0.143501
  C       0.717758      0.556369     -0.571637
  O       0.775651      0.799345     -1.734609
  F       1.070770      1.502872      0.369660
  C      -1.686476      0.269570      1.113494
  C      -2.796430      0.116153      1.904164
  C      -3.107548     -1.116075      2.548790
  C      -4.267589     -1.121917      3.333861
  O      -4.749253     -2.102777      3.998881
  C      -6.903049     -4.349906      3.529069
  C      -7.532665     -5.056553      4.562395
  C      -8.841939     -4.752860      4.946483
  C      -9.499370     -5.474070      6.052895
  O     -10.683532     -5.371338      6.344512
  C      -8.610712     -6.334632      6.975164
  O      -7.552138     -6.032578      7.441503
  F      -9.228161     -7.493589      7.311513
  C      -9.551697     -3.733977      4.268958
  C      -8.936493     -3.035574      3.249876
  C      -7.606228     -3.324209      2.869095
  C      -6.945112     -2.517117      1.823145
  O      -7.476243     -1.585720      1.234970
  C      -3.401265     -5.088843      7.206948
  C      -3.784024     -5.998171      8.212480
  C      -3.663028     -5.712620      9.578432
  C      -4.128481     -6.616120     10.643270
  O      -3.933837     -6.380542     11.842709
  C      -4.900633     -7.882366     10.272884
  O      -5.284577     -8.281571      9.205664
  F      -5.174723     -8.612621     11.394219
  C      -3.062244     -4.485985      9.981740
  C      -2.669011     -3.584307      9.025606
  C      -2.848572     -3.824733      7.634873
  C      -2.415843     -2.821149      6.739392
  O      -2.610675     -2.782333      5.487479
  H      -0.382153     -2.855757      1.384386
  H      -1.476469      1.224618      0.631658
  H      -3.481167      0.952515      2.059543
  H      -4.850982     -0.189829      3.390593
  H      -6.965886     -5.833390      5.072485
  H     -10.572993     -3.509394      4.577642
  H      -9.455648     -2.232598      2.723821
  H      -5.892517     -2.806009      1.599936
  H      -4.242666     -6.941756      7.940940
  H      -2.942008     -4.283092     11.044848
  H      -2.219081     -2.633651      9.322243
  H      -1.843197     -1.981577      7.173521
  N      -5.359215     -3.637896      5.809741
  H      -5.873432     -2.757554      5.779877
  H      -5.474407     -4.130097      6.695814
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.869564341167
  N      -2.537653     -3.488003      2.948913
  C      -1.525290     -4.511836      2.651440
  C      -1.895060     -5.832704      3.294161
  N      -3.367531     -5.936711      3.327611
  C      -3.968730     -5.977090      1.972592
  C      -5.439479     -5.625029      2.105911
  N      -5.568281     -4.692411      3.225891
  Mo     -4.060551     -4.032917      4.376142
  N      -3.513467     -5.402159      5.870772
  C      -3.494378     -6.844146      5.583953
  C      -3.837547     -7.079611      4.132513
  H      -4.222784     -7.401412      6.190993
  H      -2.499831     -7.246157      5.843100
  H      -4.925498     -7.137851      4.010829
  H      -3.398197     -8.018435      3.755881
  H      -5.801838     -5.180432      1.162626
  H      -6.067206     -6.516373      2.292336
  H      -3.459149     -5.235317      1.350222
  H      -3.823220     -6.973287      1.523527
  H      -0.532774     -4.208843      3.024731
  H      -1.424086     -4.633063      1.558793
  H      -1.544989     -5.874175      4.331791
  H      -1.454675     -6.679039      2.739609
  C      -2.260012     -2.275551      2.384836
  C      -1.097803     -2.065543      1.600654
  C      -0.820050     -0.848781      0.975009
  C       0.400512     -0.765935      0.165492
  O       1.173250     -1.695973     -0.066132
  C       0.719239      0.562580     -0.529684
  O       0.781292      0.786087     -1.696623
  F       1.039717      1.535575      0.394251
  C      -1.707025      0.252764      1.099814
  C      -2.832749      0.097142      1.865699
  C      -3.137211     -1.128604      2.526986
  C      -4.303655     -1.141602      3.300613
  O      -4.764417     -2.111201      3.999032
  C      -6.913193     -4.351007      3.518877
  C      -7.555074     -5.051348      4.542513
  C      -8.860109     -4.731845      4.923848
  C      -9.538803     -5.443078      6.023646
  O     -10.715135     -5.315440      6.327831
  C      -8.671184     -6.343372      6.932082
  O      -7.610482     -6.078480      7.418257
  F      -9.315184     -7.494654      7.234688
  C      -9.554392     -3.702489      4.250341
  C      -8.927100     -3.006076      3.233198
  C      -7.600790     -3.312827      2.857815
  C      -6.928584     -2.512583      1.813909
  O      -7.440063     -1.561519      1.240100
  C      -3.379568     -5.083797      7.209321
  C      -3.743609     -5.997327      8.217540
  C      -3.609102     -5.713709      9.582161
  C      -4.054305     -6.625405     10.648561
  O      -3.842444     -6.401039     11.845958
  C      -4.838747     -7.886638     10.281351
  O      -5.251025     -8.272676      9.219447
  F      -5.088226     -8.627820     11.398744
  C      -3.013306     -4.485268      9.980555
  C      -2.636210     -3.577495      9.022540
  C      -2.829831     -3.815890      7.633570
  C      -2.407364     -2.811441      6.733989
  O      -2.618907     -2.776787      5.484220
  H      -0.358953     -2.848277      1.449117
  H      -1.500901      1.203342      0.608013
  H      -3.530740      0.926886      1.993556
  H      -4.909263     -0.222572      3.326229
  H      -6.996994     -5.834166      5.054447
  H     -10.573574     -3.466564      4.557700
  H      -9.432537     -2.194765      2.707092
  H      -5.883386     -2.821827      1.581999
  H      -4.197815     -6.945087      7.952732
  H      -2.883782     -4.286974     11.043730
  H      -2.189872     -2.623732      9.314054
  H      -1.830174     -1.971471      7.159531
  N      -5.364525     -3.648500      5.820332
  H      -5.892223     -2.775542      5.793343
  H      -5.460381     -4.132650      6.715398
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.869919113347
  N      -2.532211     -3.485904      2.976124
  C      -1.509060     -4.506378      2.700501
  C      -1.892498     -5.830624      3.329639
  N      -3.365099     -5.925863      3.343066
  C      -3.946136     -5.957709      1.979758
  C      -5.416078     -5.591434      2.092571
  N      -5.554719     -4.667839      3.216623
  Mo     -4.056046     -4.024479      4.393617
  N      -3.512122     -5.407026      5.885115
  C      -3.527481     -6.847232      5.592203
  C      -3.854439     -7.068777      4.134037
  H      -4.281630     -7.387515      6.182666
  H      -2.548899     -7.277747      5.866136
  H      -4.940870     -7.117941      3.994963
  H      -3.416319     -8.008876      3.758488
  H      -5.759546     -5.135909      1.147161
  H      -6.055361     -6.478456      2.260522
  H      -3.417704     -5.221620      1.366412
  H      -3.804143     -6.955789      1.534093
  H      -0.525136     -4.201323      3.095291
  H      -1.385569     -4.624431      1.609955
  H      -1.554743     -5.882300      4.370559
  H      -1.450773     -6.675394      2.773614
  C      -2.264461     -2.278359      2.396830
  C      -1.106528     -2.062959      1.609806
  C      -0.850346     -0.855507      0.954602
  C       0.364329     -0.775337      0.135259
  O       1.163903     -1.692286     -0.052733
  C       0.676449      0.547068     -0.573683
  O       0.750847      0.753097     -1.742704
  F       0.974085      1.536972      0.340932
  C      -1.753708      0.233210      1.059542
  C      -2.871671      0.075686      1.837795
  C      -3.154171     -1.139663      2.526272
  C      -4.307423     -1.142930      3.321119
  O      -4.753177     -2.103187      4.041642
  C      -6.903849     -4.331406      3.502517
  C      -7.556444     -5.036264      4.522169
  C      -8.865948     -4.713144      4.894846
  C      -9.553515     -5.423307      5.989883
  O     -10.734719     -5.289100      6.277458
  C      -8.711246     -6.350738      6.893752
  O      -7.660139     -6.102022      7.404839
  F      -9.365682     -7.510875      7.148152
  C      -9.552003     -3.678940      4.217406
  C      -8.916049     -2.985044      3.207336
  C      -7.587841     -3.293916      2.839304
  C      -6.908968     -2.501382      1.794403
  O      -7.414120     -1.549496      1.216110
  C      -3.369163     -5.096478      7.225480
  C      -3.723869     -6.013402      8.236216
  C      -3.575388     -5.733530      9.600933
  C      -4.010155     -6.649302     10.667754
  O      -3.788991     -6.427516     11.864457
  C      -4.806154     -7.903452     10.301331
  O      -5.227314     -8.280938      9.240231
  F      -5.058190     -8.643000     11.420419
  C      -2.976764     -4.505944     10.000415
  C      -2.609977     -3.596900      9.041340
  C      -2.815584     -3.831428      7.653552
  C      -2.398887     -2.823064      6.757514
  O      -2.614337     -2.780325      5.510109
  H      -0.354344     -2.835452      1.472661
  H      -1.566187      1.175412      0.544203
  H      -3.581885      0.897076      1.953931
  H      -4.915109     -0.225230      3.343788
  H      -7.004442     -5.819928      5.037945
  H     -10.572627     -3.439713      4.517070
  H      -9.417525     -2.173164      2.677989
  H      -5.865902     -2.818990      1.565016
  H      -4.178832     -6.960832      7.973636
  H      -2.836779     -4.309832     11.062461
  H      -2.160517     -2.644242      9.332060
  H      -1.818118     -1.985912      7.185050
  N      -5.365673     -3.654660      5.838456
  H      -5.883142     -2.775391      5.824382
  H      -5.454150     -4.141416      6.732249
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.870108556948
  N      -2.538026     -3.486121      2.994913
  C      -1.504119     -4.501443      2.741663
  C      -1.894109     -5.828158      3.365358
  N      -3.367819     -5.921122      3.363177
  C      -3.934718     -5.951221      1.993336
  C      -5.403754     -5.576283      2.088999
  N      -5.549519     -4.654160      3.214429
  Mo     -4.062218     -4.019565      4.407710
  N      -3.514821     -5.401909      5.901776
  C      -3.563631     -6.842611      5.611891
  C      -3.871785     -7.061656      4.148603
  H      -4.342788     -7.360077      6.191292
  H      -2.601823     -7.297562      5.904306
  H      -4.956555     -7.105016      3.996005
  H      -3.435544     -8.004156      3.777349
  H      -5.731622     -5.115137      1.140821
  H      -6.050958     -6.459093      2.247002
  H      -3.396572     -5.219225      1.383865
  H      -3.793987     -6.950405      1.549752
  H      -0.530356     -4.189439      3.155767
  H      -1.357397     -4.621623      1.654386
  H      -1.568518     -5.883074      4.410006
  H      -1.447786     -6.671569      2.811264
  C      -2.277408     -2.283591      2.402637
  C      -1.113446     -2.069573      1.623401
  C      -0.868551     -0.872380      0.946773
  C       0.353482     -0.787650      0.139702
  O       1.168090     -1.695383     -0.026944
  C       0.644491      0.522967     -0.599966
  O       0.722027      0.702861     -1.773248
  F       0.918679      1.539745      0.291285
  C      -1.789305      0.205105      1.020068
  C      -2.909487      0.051560      1.795197
  C      -3.179360     -1.152065      2.509563
  C      -4.326304     -1.149596      3.313443
  O      -4.755387     -2.095560      4.063466
  C      -6.897805     -4.310703      3.491039
  C      -7.561667     -5.024414      4.492896
  C      -8.870110     -4.699404      4.860978
  C      -9.570645     -5.424230      5.937570
  O     -10.744847     -5.272804      6.241123
  C      -8.740556     -6.390777      6.811548
  O      -7.691034     -6.171807      7.340200
  F      -9.407620     -7.552134      7.020670
  C      -9.544774     -3.649983      4.197759
  C      -8.897328     -2.943768      3.201064
  C      -7.569622     -3.257930      2.837474
  C      -6.879847     -2.454555      1.807507
  O      -7.373986     -1.488359      1.244086
  C      -3.362202     -5.093456      7.238805
  C      -3.703477     -6.016606      8.248288
  C      -3.543815     -5.743491      9.612423
  C      -3.962056     -6.668816     10.678175
  O      -3.725102     -6.456332     11.873054
  C      -4.755093     -7.925825     10.313696
  O      -5.187374     -8.300413      9.255879
  F      -4.986182     -8.675058     11.429951
  C      -2.947774     -4.515508     10.012262
  C      -2.591444     -3.600055      9.054341
  C      -2.806838     -3.828748      7.667102
  C      -2.393354     -2.817752      6.771546
  O      -2.615023     -2.771846      5.524849
  H      -0.348957     -2.834177      1.512036
  H      -1.611212      1.138438      0.485983
  H      -3.628688      0.867420      1.891255
  H      -4.941445     -0.236742      3.322260
  H      -7.017427     -5.818970      5.001126
  H     -10.565555     -3.409011      4.495275
  H      -9.388746     -2.120180      2.680819
  H      -5.839037     -2.777700      1.575420
  H      -4.154270     -6.966173      7.986143
  H      -2.799597     -4.325134     11.074278
  H      -2.142174     -2.647413      9.344933
  H      -1.810741     -1.982120      7.199070
  N      -5.373041     -3.658634      5.854478
  H      -5.889638     -2.778397      5.846679
  H      -5.447977     -4.140198      6.753526
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.870302948852
  N      -2.539439     -3.483427      3.013795
  C      -1.499436     -4.498001      2.781909
  C      -1.901506     -5.825932      3.397597
  N      -3.375294     -5.912178      3.380898
  C      -3.928197     -5.938070      2.005559
  C      -5.395688     -5.553266      2.086521
  N      -5.547460     -4.633009      3.212231
  Mo     -4.069598     -4.010017      4.421727
  N      -3.520392     -5.395261      5.916168
  C      -3.604971     -6.833784      5.628360
  C      -3.894966     -7.049303      4.159847
  H      -4.409825     -7.326383      6.195670
  H      -2.662245     -7.315768      5.938662
  H      -4.977750     -7.086400      3.992949
  H      -3.460230     -7.994703      3.793833
  H      -5.710875     -5.088087      1.135830
  H      -6.050795     -6.431922      2.234651
  H      -3.379371     -5.209636      1.401649
  H      -3.789680     -6.938043      1.562945
  H      -0.533526     -4.184256      3.212389
  H      -1.333239     -4.618821      1.697659
  H      -1.585719     -5.886103      4.444876
  H      -1.455050     -6.669903      2.844483
  C      -2.282316     -2.286643      2.410136
  C      -1.114057     -2.071108      1.637441
  C      -0.878543     -0.883566      0.940799
  C       0.348322     -0.798661      0.140400
  O       1.178171     -1.697341      0.003664
  C       0.631895      0.502436     -0.618517
  O       0.718052      0.662356     -1.793994
  F       0.889595      1.536675      0.257935
  C      -1.812896      0.183236      0.988940
  C      -2.934263      0.031828      1.763133
  C      -3.193509     -1.161127      2.498907
  C      -4.335549     -1.149654      3.310228
  O      -4.754336     -2.081317      4.083478
  C      -6.897566     -4.288959      3.480960
  C      -7.569330     -5.009601      4.473258
  C      -8.881138     -4.687746      4.832536
  C      -9.588574     -5.425709      5.894885
  O     -10.760168     -5.261015      6.205124
  C      -8.771592     -6.423115      6.743125
  O      -7.725269     -6.226951      7.284774
  F      -9.446234     -7.590202      6.907604
  C      -9.550744     -3.632272      4.172953
  C      -8.896420     -2.921068      3.184573
  C      -7.566950     -3.234943      2.826928
  C      -6.875361     -2.433258      1.796203
  O      -7.368114     -1.465236      1.234373
  C      -3.354877     -5.092346      7.251321
  C      -3.681044     -6.022489      8.260177
  C      -3.505116     -5.756153      9.623848
  C      -3.904313     -6.689043     10.691093
  O      -3.647349     -6.481173     11.882960
  C      -4.693563     -7.950469     10.333340
  O      -5.140219     -8.322295      9.281073
  F      -4.896839     -8.708261     11.449811
  C      -2.909544     -4.527490     10.024082
  C      -2.566343     -3.606988      9.066341
  C      -2.795783     -3.830156      7.680578
  C      -2.387959     -2.816252      6.785405
  O      -2.615090     -2.765507      5.540307
  H      -0.339729     -2.828564      1.548510
  H      -1.643209      1.108592      0.438387
  H      -3.661950      0.841974      1.842710
  H      -4.954617     -0.239343      3.306075
  H      -7.029169     -5.807438      4.980686
  H     -10.573685     -3.393174      4.464267
  H      -9.384802     -2.095530      2.664537
  H      -5.837309     -2.761045      1.559475
  H      -4.129560     -6.972976      7.997497
  H      -2.749836     -4.341561     11.085107
  H      -2.115447     -2.654852      9.356262
  H      -1.802294     -1.982513      7.213397
  N      -5.381931     -3.652475      5.868859
  H      -5.906636     -2.776910      5.857796
  H      -5.448625     -4.128280      6.772664
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.870478150627
  N      -2.540588     -3.480455      3.030193
  C      -1.494673     -4.492827      2.818690
  C      -1.907942     -5.822286      3.425696
  N      -3.381522     -5.902594      3.397370
  C      -3.923245     -5.923877      2.018039
  C      -5.389586     -5.531893      2.087150
  N      -5.547715     -4.612625      3.212883
  Mo     -4.078045     -3.997996      4.435510
  N      -3.527407     -5.387505      5.930009
  C      -3.647788     -6.822722      5.644659
  C      -3.913883     -7.037395      4.170406
  H      -4.479873     -7.286755      6.198047
  H      -2.726713     -7.331273      5.976420
  H      -4.993834     -7.073542      3.986985
  H      -3.475674     -7.983976      3.811550
  H      -5.694836     -5.063469      1.134726
  H      -6.050967     -6.407090      2.227302
  H      -3.366982     -5.196509      1.419711
  H      -3.785437     -6.923676      1.574824
  H      -0.538305     -4.175089      3.267352
  H      -1.307908     -4.613418      1.737804
  H      -1.600313     -5.888184      4.474991
  H      -1.462562     -6.666536      2.872239
  C      -2.285950     -2.288958      2.417848
  C      -1.114687     -2.074830      1.649196
  C      -0.884578     -0.895300      0.937195
  C       0.345561     -0.811659      0.141282
  O       1.182032     -1.706344      0.021524
  C       0.622860      0.479762     -0.636015
  O       0.704304      0.623239     -1.813796
  F       0.878517      1.527000      0.225907
  C      -1.827646      0.164005      0.966685
  C      -2.950693      0.015669      1.739499
  C      -3.203722     -1.168140      2.492054
  C      -4.342226     -1.148244      3.308556
  O      -4.753553     -2.067542      4.100897
  C      -6.900411     -4.270221      3.472518
  C      -7.581078     -4.997627      4.455242
  C      -8.897882     -4.679915      4.801870
  C      -9.614050     -5.428426      5.850676
  O     -10.785250     -5.255501      6.160398
  C      -8.809565     -6.449675      6.679493
  O      -7.771304     -6.269825      7.240496
  F      -9.488052     -7.622862      6.800205
  C      -9.562460     -3.621525      4.141445
  C      -8.900149     -2.905964      3.162480
  C      -7.567139     -3.216485      2.815378
  C      -6.871612     -2.414621      1.787083
  O      -7.363572     -1.447189      1.223439
  C      -3.348503     -5.090541      7.263919
  C      -3.657010     -6.028595      8.271988
  C      -3.463186     -5.768796      9.635112
  C      -3.837713     -6.711302     10.703260
  O      -3.561769     -6.507518     11.891937
  C      -4.624942     -7.975291     10.351760
  O      -5.091228     -8.340020      9.305755
  F      -4.797595     -8.744861     11.465677
  C      -2.870510     -4.538300     10.035072
  C      -2.543550     -3.611789      9.077860
  C      -2.787738     -3.829693      7.693960
  C      -2.388196     -2.813243      6.798392
  O      -2.622815     -2.761129      5.555220
  H      -0.336056     -2.829688      1.577099
  H      -1.663100      1.082771      0.403565
  H      -3.683920      0.821980      1.805709
  H      -4.964121     -0.239980      3.294123
  H      -7.045194     -5.796845      4.964692
  H     -10.588686     -3.385213      4.423090
  H      -9.385481     -2.079948      2.640356
  H      -5.833408     -2.742362      1.551480
  H      -4.100852     -6.981168      8.009056
  H      -2.698149     -4.357125     11.094822
  H      -2.092662     -2.659349      9.366766
  H      -1.800369     -1.979201      7.223127
  N      -5.392410     -3.645311      5.881737
  H      -5.910580     -2.765676      5.877926
  H      -5.451140     -4.116889      6.789045
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.870609564520
  N      -2.542037     -3.479416      3.042292
  C      -1.493905     -4.492377      2.847750
  C      -1.918358     -5.822437      3.447524
  N      -3.391532     -5.896287      3.410700
  C      -3.924592     -5.914440      2.028406
  C      -5.389628     -5.517372      2.089208
  N      -5.552372     -4.598525      3.214672
  Mo     -4.089107     -3.989500      4.446371
  N      -3.534141     -5.380263      5.940752
  C      -3.688915     -6.812089      5.658930
  C      -3.934144     -7.028875      4.179948
  H      -4.543927     -7.247692      6.201368
  H      -2.788745     -7.344838      6.009311
  H      -5.011314     -7.065959      3.981397
  H      -3.491406     -7.976325      3.829033
  H      -5.688539     -5.047847      1.135209
  H      -6.055186     -6.390266      2.224394
  H      -3.362272     -5.187914      1.434559
  H      -3.787552     -6.914126      1.584608
  H      -0.544171     -4.176047      3.311191
  H      -1.290915     -4.612914      1.769833
  H      -1.617416     -5.894332      4.498403
  H      -1.474899     -6.667333      2.893511
  C      -2.287245     -2.291829      2.424783
  C      -1.110483     -2.076024      1.664314
  C      -0.883800     -0.902830      0.941318
  C       0.352400     -0.817525      0.154599
  O       1.196919     -1.706602      0.051861
  C       0.625411      0.467260     -0.634951
  O       0.706986      0.599163     -1.814064
  F       0.877277      1.523412      0.217211
  C      -1.835209      0.149183      0.951806
  C      -2.961957      0.001886      1.719596
  C      -3.211167     -1.174999      2.484421
  C      -4.349882     -1.149167      3.300646
  O      -4.757463     -2.057540      4.107444
  C      -6.907604     -4.257853      3.465392
  C      -7.596301     -4.988018      4.441517
  C      -8.917057     -4.671916      4.777274
  C      -9.644473     -5.425718      5.815280
  O     -10.815414     -5.242599      6.121596
  C      -8.860368     -6.473914      6.626710
  O      -7.831466     -6.317265      7.211091
  F      -9.543190     -7.650452      6.693814
  C      -9.575996     -3.612193      4.113307
  C      -8.906199     -2.895322      3.140967
  C      -7.570622     -3.204970      2.803441
  C      -6.870707     -2.405618      1.775885
  O      -7.360045     -1.438490      1.209391
  C      -3.339421     -5.087453      7.273173
  C      -3.630268     -6.031056      8.282465
  C      -3.417374     -5.775287      9.643674
  C      -3.766484     -6.725626     10.713776
  O      -3.474010     -6.523880     11.898894
  C      -4.546602     -7.994906     10.368168
  O      -5.033955     -8.352461      9.329445
  F      -4.682623     -8.779178     11.477173
  C      -2.827295     -4.542664     10.040582
  C      -2.517223     -3.611544      9.082377
  C      -2.777136     -3.826761      7.701159
  C      -2.387765     -2.808383      6.803508
  O      -2.631069     -2.756678      5.562531
  H      -0.325837     -2.826055      1.609775
  H      -1.673458      1.062796      0.379282
  H      -3.700568      0.804278      1.773032
  H      -4.974740     -0.243096      3.274354
  H      -7.063842     -5.786763      4.954900
  H     -10.604778     -3.376734      4.386409
  H      -9.388048     -2.069340      2.615471
  H      -5.832531     -2.735088      1.542407
  H      -4.071515     -6.985322      8.021470
  H      -2.641909     -4.364179     11.098593
  H      -2.066621     -2.658087      9.368574
  H      -1.798625     -1.973072      7.224096
  N      -5.403370     -3.636731      5.891786
  H      -5.931011     -2.762590      5.884148
  H      -5.458175     -4.104977      6.801378
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.870709393646
  N      -2.542525     -3.477065      3.054661
  C      -1.490530     -4.487713      2.873763
  C      -1.920584     -5.820230      3.465507
  N      -3.393207     -5.892361      3.421804
  C      -3.919983     -5.908957      2.037762
  C      -5.385331     -5.509968      2.091766
  N      -5.555352     -4.592065      3.217440
  Mo     -4.097005     -3.981614      4.456365
  N      -3.539544     -5.376445      5.950069
  C      -3.718892     -6.805373      5.670252
  C      -3.938579     -7.026537      4.186760
  H      -4.593210     -7.216837      6.200920
  H      -2.837470     -7.355948      6.040036
  H      -5.011773     -7.075776      3.970259
  H      -3.480863     -7.970269      3.845322
  H      -5.678261     -5.038834      1.136625
  H      -6.053329     -6.381936      2.221524
  H      -3.353604     -5.182252      1.447612
  H      -3.781831     -6.908577      1.594222
  H      -0.548349     -4.168621      3.351197
  H      -1.273074     -4.607244      1.798524
  H      -1.625245     -5.899660      4.517463
  H      -1.476606     -6.662994      2.908609
  C      -2.290195     -2.292334      2.432777
  C      -1.112296     -2.076468      1.673859
  C      -0.889870     -0.907737      0.942503
  C       0.346609     -0.823106      0.155943
  O       1.195056     -1.709039      0.059381
  C       0.612603      0.456423     -0.644468
  O       0.678358      0.581382     -1.825357
  F       0.876826      1.516584      0.198605
  C      -1.844904      0.140946      0.944420
  C      -2.971682     -0.005186      1.712820
  C      -3.217860     -1.177738      2.485338
  C      -4.355360     -1.146994      3.303957
  O      -4.761494     -2.049794      4.118070
  C      -6.913430     -4.252259      3.456642
  C      -7.613588     -4.979524      4.428390
  C      -8.937498     -4.658543      4.750665
  C      -9.678127     -5.406231      5.784811
  O     -10.849957     -5.213495      6.080782
  C      -8.913821     -6.469289      6.594544
  O      -7.891749     -6.328003      7.194994
  F      -9.606896     -7.640535      6.636813
  C      -9.586850     -3.598819      4.077780
  C      -8.906586     -2.887719      3.109707
  C      -7.568867     -3.201152      2.784776
  C      -6.859025     -2.409274      1.758735
  O      -7.340845     -1.444297      1.182310
  C      -3.332771     -5.088380      7.282268
  C      -3.608842     -6.038148      8.291621
  C      -3.380150     -5.787051      9.651501
  C      -3.701523     -6.747370     10.721492
  O      -3.393725     -6.549519     11.903277
  C      -4.478315     -8.019969     10.381302
  O      -4.996161     -8.365951      9.353384
  F      -4.571183     -8.822704     11.481547
  C      -2.795563     -4.551774     10.047700
  C      -2.502764     -3.614343      9.090693
  C      -2.773977     -3.826237      7.711367
  C      -2.396240     -2.804663      6.813878
  O      -2.645705     -2.756007      5.574350
  H      -0.325205     -2.824606      1.627009
  H      -1.685466      1.050983      0.365318
  H      -3.712905      0.795237      1.760978
  H      -4.979425     -0.240486      3.273468
  H      -7.087556     -5.775960      4.951868
  H     -10.617592     -3.359347      4.340214
  H      -9.382036     -2.062724      2.576646
  H      -5.819368     -2.742186      1.536209
  H      -4.047172     -6.993676      8.030819
  H      -2.599798     -4.376984     11.104517
  H      -2.055821     -2.658920      9.376253
  H      -1.809965     -1.965431      7.230300
  N      -5.412143     -3.635770      5.899844
  H      -5.932892     -2.757381      5.898111
  H      -5.458124     -4.099101      6.813429
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.870773215817
  N      -2.543670     -3.478072      3.057543
  C      -1.491918     -4.488672      2.876615
  C      -1.922160     -5.821623      3.467686
  N      -3.394770     -5.893712      3.425344
  C      -3.920930     -5.911380      2.040429
  C      -5.385291     -5.511987      2.093350
  N      -5.556149     -4.596553      3.220401
  Mo     -4.100667     -3.983895      4.460071
  N      -3.540758     -5.377619      5.952547
  C      -3.722517     -6.806669      5.673681
  C      -3.937772     -7.030408      4.189286
  H      -4.597182     -7.215610      6.205358
  H      -2.842336     -7.358624      6.044279
  H      -5.009717     -7.086354      3.967957
  H      -3.472034     -7.971062      3.850431
  H      -5.677577     -5.039692      1.138617
  H      -6.053360     -6.384232      2.221343
  H      -3.352249     -5.186925      1.449741
  H      -3.784202     -6.912219      1.599242
  H      -0.549465     -4.171338      3.354528
  H      -1.274310     -4.608138      1.801412
  H      -1.625366     -5.903734      4.519115
  H      -1.478829     -6.663649      2.909092
  C      -2.291771     -2.293264      2.435588
  C      -1.114043     -2.076007      1.677114
  C      -0.892959     -0.907324      0.945479
  C       0.343069     -0.821573      0.158739
  O       1.192441     -1.706541      0.060360
  C       0.606901      0.458773     -0.640961
  O       0.665606      0.586311     -1.822022
  F       0.879514      1.516230      0.202435
  C      -1.848315      0.141229      0.947547
  C      -2.974030     -0.005189      1.717328
  C      -3.219637     -1.178423      2.489157
  C      -4.357523     -1.148069      3.307130
  O      -4.768023     -2.053981      4.115478
  C      -6.914301     -4.253609      3.453966
  C      -7.618401     -4.977826      4.424628
  C      -8.941653     -4.652385      4.744674
  C      -9.688535     -5.396375      5.777578
  O     -10.859509     -5.196298      6.071811
  C      -8.935684     -6.468877      6.584564
  O      -7.917475     -6.337206      7.194675
  F      -9.633313     -7.636630      6.612076
  C      -9.585986     -3.591231      4.069388
  C      -8.901750     -2.883216      3.101664
  C      -7.564369     -3.201093      2.779221
  C      -6.849567     -2.412940      1.753980
  O      -7.325627     -1.446233      1.175793
  C      -3.329781     -5.088932      7.284030
  C      -3.605440     -6.036934      8.295007
  C      -3.370233     -5.785777      9.653497
  C      -3.686287     -6.746394     10.724620
  O      -3.380696     -6.545899     11.906506
  C      -4.457428     -8.021317     10.384543
  O      -4.983656     -8.363672      9.359348
  F      -4.537719     -8.830696     11.480978
  C      -2.783361     -4.550873     10.046350
  C      -2.494063     -3.613416      9.088053
  C      -2.769907     -3.826050      7.709721
  C      -2.398291     -2.803256      6.810668
  O      -2.652234     -2.755391      5.571612
  H      -0.324972     -2.822185      1.630770
  H      -1.689503      1.050921      0.367713
  H      -3.715186      0.795204      1.766698
  H      -4.978664     -0.239495      3.279979
  H      -7.095316     -5.775137      4.949724
  H     -10.616458     -3.348501      4.329958
  H      -9.373874     -2.057598      2.566593
  H      -5.810763     -2.750570      1.534587
  H      -4.049355     -6.990489      8.036103
  H      -2.583216     -4.375387     11.102268
  H      -2.046566     -2.657921      9.372372
  H      -1.814605     -1.961558      7.225404
  N      -5.416432     -3.637125      5.902374
  H      -5.941223     -2.761161      5.899050
  H      -5.465584     -4.104423      6.812635
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.870837667690
  N      -2.544732     -3.476377      3.064761
  C      -1.490811     -4.485264      2.885537
  C      -1.918590     -5.819642      3.476321
  N      -3.391161     -5.894816      3.430442
  C      -3.913979     -5.914892      2.043991
  C      -5.378651     -5.514958      2.093473
  N      -5.553421     -4.603353      3.223011
  Mo     -4.101519     -3.985681      4.464715
  N      -3.541773     -5.379865      5.955847
  C      -3.723116     -6.809752      5.676636
  C      -3.931402     -7.034974      4.191065
  H      -4.598271     -7.218792      6.206966
  H      -2.843804     -7.361449      6.049635
  H      -5.001436     -7.100105      3.962563
  H      -3.455031     -7.971264      3.855031
  H      -5.666747     -5.039631      1.138943
  H      -6.047119     -6.387649      2.216298
  H      -3.341912     -5.193849      1.452505
  H      -3.778020     -6.917602      1.606853
  H      -0.548945     -4.166073      3.363444
  H      -1.272635     -4.605735      1.810582
  H      -1.624119     -5.903864      4.528274
  H      -1.471360     -6.659415      2.917330
  C      -2.296237     -2.292582      2.439731
  C      -1.121565     -2.075887      1.676385
  C      -0.904412     -0.908344      0.942151
  C       0.327668     -0.823531      0.149311
  O       1.177799     -1.707261      0.047231
  C       0.583012      0.454755     -0.656556
  O       0.622785      0.581000     -1.838629
  F       0.874393      1.511575      0.180588
  C      -1.858462      0.141695      0.947904
  C      -2.979471     -0.003091      1.724748
  C      -3.223048     -1.176409      2.496998
  C      -4.358826     -1.144874      3.318864
  O      -4.773474     -2.054478      4.120257
  C      -6.911346     -4.255195      3.449623
  C      -7.622257     -4.974977      4.417438
  C      -8.944845     -4.643214      4.731948
  C      -9.699304     -5.381587      5.763393
  O     -10.872076     -5.181183      6.048657
  C      -8.952515     -6.450216      6.581421
  O      -7.935078     -6.316567      7.193116
  F      -9.653503     -7.613265      6.617044
  C      -9.582063     -3.580000      4.053736
  C      -8.890484     -2.875321      3.088312
  C      -7.553236     -3.199316      2.771685
  C      -6.829203     -2.413809      1.751221
  O      -7.296707     -1.444739      1.170237
  C      -3.329908     -5.091394      7.287263
  C      -3.605322     -6.039951      8.298082
  C      -3.366673     -5.790960      9.656028
  C      -3.678207     -6.753499     10.726673
  O      -3.373147     -6.553543     11.908532
  C      -4.441733     -8.033020     10.386283
  O      -4.981075     -8.371416      9.366741
  F      -4.499889     -8.851845     11.477042
  C      -2.779550     -4.556494     10.049195
  C      -2.493491     -3.616946      9.091978
  C      -2.770950     -3.828058      7.713659
  C      -2.403906     -2.802721      6.816269
  O      -2.657450     -2.755583      5.576688
  H      -0.331030     -2.820456      1.627173
  H      -1.701472      1.050254      0.365890
  H      -3.719210      0.798302      1.778682
  H      -4.973494     -0.231718      3.298871
  H      -7.104597     -5.773807      4.946097
  H     -10.612372     -3.332593      4.310515
  H      -9.356723     -2.047849      2.550946
  H      -5.789796     -2.755455      1.540882
  H      -4.053856     -6.991195      8.038633
  H      -2.577249     -4.382507     11.104979
  H      -2.047293     -2.661195      9.377343
  H      -1.824062     -1.959137      7.232159
  N      -5.418813     -3.643191      5.905616
  H      -5.949927     -2.771059      5.896566
  H      -5.466777     -4.109089      6.816796
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.870882368059
  N      -2.548144     -3.476891      3.068847
  C      -1.493108     -4.484545      2.889635
  C      -1.918817     -5.818938      3.482163
  N      -3.391561     -5.895725      3.435184
  C      -3.911789     -5.918959      2.047261
  C      -5.375919     -5.516721      2.093037
  N      -5.552339     -4.607368      3.224009
  Mo     -4.103665     -3.986903      4.467872
  N      -3.543800     -5.380246      5.958728
  C      -3.727481     -6.810297      5.680773
  C      -3.931405     -7.036937      4.194687
  H      -4.604341     -7.217308      6.210031
  H      -2.849555     -7.362455      6.056335
  H      -5.000296     -7.105426      3.962191
  H      -3.450545     -7.971637      3.860716
  H      -5.660319     -5.038506      1.138896
  H      -6.045720     -6.388749      2.212456
  H      -3.336658     -5.202408      1.453498
  H      -3.777655     -6.924046      1.615102
  H      -0.551206     -4.163549      3.366122
  H      -1.275819     -4.606714      1.814761
  H      -1.624808     -5.902586      4.534247
  H      -1.469941     -6.658058      2.923490
  C      -2.300848     -2.293240      2.442470
  C      -1.126839     -2.077249      1.678045
  C      -0.911010     -0.910374      0.942267
  C       0.320406     -0.824747      0.148925
  O       1.174394     -1.705101      0.050383
  C       0.572275      0.453135     -0.658767
  O       0.601464      0.580010     -1.841080
  F       0.875224      1.508340      0.175985
  C      -1.864947      0.139714      0.948221
  C      -2.984058     -0.003780      1.727941
  C      -3.226781     -1.176520      2.501223
  C      -4.361232     -1.144353      3.324936
  O      -4.778753     -2.056447      4.121673
  C      -6.909711     -4.254591      3.445944
  C      -7.624529     -4.972554      4.411213
  C      -8.947076     -4.638143      4.721637
  C      -9.706234     -5.375868      5.749550
  O     -10.879416     -5.174371      6.032271
  C      -8.960179     -6.440976      6.573694
  O      -7.943829     -6.303154      7.186374
  F      -9.663330     -7.601885      6.618500
  C      -9.580238     -3.573328      4.042373
  C      -8.884301     -2.869536      3.078898
  C      -7.547020     -3.196615      2.766039
  C      -6.818411     -2.412781      1.747658
  O      -7.281323     -1.441577      1.166582
  C      -3.332008     -5.091012      7.289510
  C      -3.604565     -6.040256      8.299976
  C      -3.361460     -5.792814      9.657514
  C      -3.668275     -6.756962     10.727874
  O      -3.362605     -6.557004     11.909629
  C      -4.425519     -8.040171     10.387513
  O      -4.975222     -8.375356      9.372421
  F      -4.464083     -8.866971     11.473027
  C      -2.773252     -4.558639     10.049732
  C      -2.490371     -3.617954      9.092576
  C      -2.771510     -3.827907      7.714691
  C      -2.406884     -2.801927      6.817054
  O      -2.662468     -2.755161      5.577413
  H      -0.335153     -2.820558      1.628749
  H      -1.709184      1.047126      0.364138
  H      -3.723261      0.797978      1.782962
  H      -4.972618     -0.228999      3.309205
  H      -7.110256     -5.773286      4.940513
  H     -10.610766     -3.324174      4.296317
  H      -9.347212     -2.041051      2.540310
  H      -5.779866     -2.758061      1.539350
  H      -4.053795     -6.991268      8.040585
  H      -2.566829     -4.385936     11.104913
  H      -2.043305     -2.662584      9.377643
  H      -1.827673     -1.957576      7.231968
  N      -5.422625     -3.645608      5.907614
  H      -5.949097     -2.770716      5.900593
  H      -5.467926     -4.110138      6.819830
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.870944110358
  N      -2.553597     -3.476920      3.073465
  C      -1.497945     -4.483692      2.892325
  C      -1.919906     -5.817546      3.488480
  N      -3.392792     -5.897642      3.440464
  C      -3.910598     -5.926207      2.051457
  C      -5.374422     -5.521034      2.093496
  N      -5.552428     -4.614549      3.226471
  Mo     -4.106609     -3.989472      4.471883
  N      -3.545048     -5.381008      5.961866
  C      -3.732348     -6.811082      5.686027
  C      -3.931555     -7.039504      4.199602
  H      -4.612118     -7.214644      6.213466
  H      -2.856740     -7.364133      6.065557
  H      -4.999391     -7.111249      3.963703
  H      -3.446680     -7.972973      3.867884
  H      -5.654547     -5.038811      1.140169
  H      -6.045882     -6.392255      2.208440
  H      -3.332774     -5.215682      1.453357
  H      -3.778527     -6.934499      1.626202
  H      -0.554515     -4.161154      3.364537
  H      -1.284227     -4.608029      1.816963
  H      -1.626589     -5.898128      4.540930
  H      -1.468034     -6.656224      2.931482
  C      -2.306463     -2.292907      2.447566
  C      -1.133632     -2.078237      1.680551
  C      -0.917468     -0.910630      0.946000
  C       0.313517     -0.823660      0.152281
  O       1.171361     -1.700430      0.056822
  C       0.559220      0.452411     -0.660276
  O       0.563128      0.579770     -1.842918
  F       0.890698      1.503801      0.168058
  C      -1.868744      0.141660      0.955932
  C      -2.985485     -0.000284      1.739308
  C      -3.229229     -1.174065      2.510401
  C      -4.363619     -1.142215      3.334565
  O      -4.787027     -2.058429      4.122536
  C      -6.909400     -4.255281      3.441639
  C      -7.630783     -4.968061      4.405238
  C      -8.955027     -4.630741      4.705515
  C      -9.722875     -5.365286      5.728512
  O     -10.900116     -5.167564      5.997206
  C      -8.979065     -6.417374      6.572541
  O      -7.964554     -6.267992      7.185213
  F      -9.682920     -7.576982      6.636794
  C      -9.582493     -3.567277      4.018984
  C      -8.879025     -2.866902      3.057983
  C      -7.540662     -3.197559      2.754700
  C      -6.804937     -2.418423      1.737763
  O      -7.262395     -1.446941      1.152642
  C      -3.332616     -5.091257      7.292235
  C      -3.599412     -6.041959      8.302578
  C      -3.350957     -5.795820      9.659650
  C      -3.650757     -6.761848     10.729954
  O      -3.346773     -6.559902     11.911864
  C      -4.394377     -8.053511     10.389586
  O      -4.960799     -8.384593      9.382665
  F      -4.396770     -8.893078     11.465975
  C      -2.763133     -4.561067     10.050917
  C      -2.485016     -3.619257      9.093539
  C      -2.770897     -3.828357      7.716359
  C      -2.408908     -2.802276      6.818239
  O      -2.666930     -2.756262      5.578714
  H      -0.342320     -2.821717      1.627973
  H      -1.712939      1.049062      0.371713
  H      -3.722842      0.802951      1.797867
  H      -4.970168     -0.223490      3.324390
  H      -7.121473     -5.768956      4.939110
  H     -10.614360     -3.316162      4.265327
  H      -9.336973     -2.039078      2.514203
  H      -5.766827     -2.767819      1.534471
  H      -4.047817     -6.993483      8.043510
  H      -2.552089     -4.389574     11.105379
  H      -2.037511     -2.663791      9.377639
  H      -1.829407     -1.957474      7.231669
  N      -5.426605     -3.648533      5.911099
  H      -5.955746     -2.775286      5.900348
  H      -5.469296     -4.109377      6.825864
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.870998602496
  N      -2.560277     -3.479866      3.073213
  C      -1.504382     -4.485955      2.888927
  C      -1.921910     -5.818633      3.490169
  N      -3.394770     -5.901930      3.443240
  C      -3.912562     -5.935555      2.054442
  C      -5.376334     -5.528653      2.094876
  N      -5.554506     -4.623443      3.228714
  Mo     -4.109569     -3.993931      4.473988
  N      -3.543748     -5.383002      5.963618
  C      -3.735424     -6.812694      5.690464
  C      -3.932386     -7.043146      4.204117
  H      -4.618368     -7.211474      6.216524
  H      -2.862446     -7.367395      6.073477
  H      -5.000113     -7.115270      3.967890
  H      -3.447213     -7.976883      3.873638
  H      -5.654588     -5.043890      1.142377
  H      -6.048972     -6.399172      2.207659
  H      -3.334336     -5.229092      1.451980
  H      -3.781377     -6.946124      1.634467
  H      -0.558985     -4.161555      3.355950
  H      -1.295296     -4.612255      1.812850
  H      -1.628021     -5.893692      4.542850
  H      -1.468263     -6.658108      2.935853
  C      -2.312232     -2.294243      2.450309
  C      -1.139393     -2.079243      1.683086
  C      -0.921487     -0.909204      0.952783
  C       0.310875     -0.818382      0.161957
  O       1.174279     -1.690135      0.071763
  C       0.552709      0.457932     -0.651172
  O       0.532212      0.589337     -1.833174
  F       0.912474      1.502508      0.173681
  C      -1.870654      0.144571      0.966916
  C      -2.987375      0.001908      1.750220
  C      -3.233005     -1.174336      2.516773
  C      -4.368903     -1.144830      3.338984
  O      -4.796020     -2.064350      4.120529
  C      -6.910629     -4.257287      3.438257
  C      -7.638785     -4.964598      4.400987
  C      -8.964741     -4.623832      4.691362
  C      -9.742094     -5.354959      5.709254
  O     -10.923751     -5.160947      5.961527
  C      -9.002804     -6.395488      6.572272
  O      -7.992029     -6.236701      7.188377
  F      -9.708197     -7.554152      6.651516
  C      -9.585716     -3.561654      3.996970
  C      -8.874576     -2.864963      3.038921
  C      -7.535295     -3.199516      2.745039
  C      -6.791625     -2.423633      1.731225
  O      -7.243424     -1.451122      1.143298
  C      -3.329149     -5.092168      7.293529
  C      -3.589663     -6.043101      8.305104
  C      -3.337811     -5.795332      9.661630
  C      -3.631515     -6.761792     10.732835
  O      -3.333360     -6.554886     11.915443
  C      -4.361328     -8.061605     10.392640
  O      -4.940478     -8.390315      9.392355
  F      -4.334709     -8.910154     11.461647
  C      -2.752231     -4.558684     10.050494
  C      -2.478012     -3.617606      9.091428
  C      -2.767530     -3.828386      7.715230
  C      -2.407922     -2.803840      6.814846
  O      -2.670171     -2.759578      5.576101
  H      -0.349249     -2.823643      1.627001
  H      -1.713810      1.053699      0.385445
  H      -3.723603      0.805962      1.811584
  H      -4.974354     -0.225268      3.331704
  H      -7.134559     -5.765575      4.939283
  H     -10.618817     -3.308063      4.235388
  H      -9.326999     -2.037170      2.490547
  H      -5.753865     -2.776382      1.532192
  H      -4.034992     -6.996544      8.048013
  H      -2.538598     -4.386020     11.104219
  H      -2.030804     -2.661276      9.373077
  H      -1.826340     -1.958668      7.224512
  N      -5.428462     -3.652333      5.914025
  H      -5.958223     -2.779475      5.902906
  H      -5.468398     -4.110710      6.830496
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.871060630078
  N      -2.569475     -3.484130      3.069916
  C      -1.514220     -4.490287      2.880370
  C      -1.925878     -5.821092      3.488661
  N      -3.398571     -5.908526      3.444675
  C      -3.918814     -5.947612      2.057409
  C      -5.382630     -5.540388      2.098412
  N      -5.559818     -4.634453      3.231710
  Mo     -4.114185     -3.999745      4.475423
  N      -3.541369     -5.385306      5.965171
  C      -3.736430     -6.814778      5.695382
  C      -3.933927     -7.048159      4.209630
  H      -4.621786     -7.208675      6.221383
  H      -2.865498     -7.370958      6.080704
  H      -5.002401     -7.119395      3.976301
  H      -3.450889     -7.983090      3.879474
  H      -5.661102     -5.055018      1.146337
  H      -6.055866     -6.410433      2.211312
  H      -3.342737     -5.243494      1.450133
  H      -3.787307     -6.959731      1.641315
  H      -0.565895     -4.164046      3.340168
  H      -1.311761     -4.618447      1.803126
  H      -1.630572     -5.887626      4.541553
  H      -1.470518     -6.662407      2.938608
  C      -2.318138     -2.295366      2.453852
  C      -1.144572     -2.079624      1.687455
  C      -0.921821     -0.904552      0.966889
  C       0.313204     -0.808035      0.181292
  O       1.179991     -1.676463      0.091397
  C       0.550656      0.469292     -0.631062
  O       0.492615      0.609110     -1.810928
  F       0.955203      1.501081      0.188493
  C      -1.866684      0.152655      0.988851
  C      -2.985229      0.008055      1.769230
  C      -3.235733     -1.173358      2.526153
  C      -4.375627     -1.148266      3.343026
  O      -4.807543     -2.072007      4.116713
  C      -6.915151     -4.261054      3.434278
  C      -7.650864     -4.958442      4.399006
  C      -8.979068     -4.613602      4.676307
  C      -9.769043     -5.338186      5.689287
  O     -10.955966     -5.147939      5.919148
  C      -9.038434     -6.364086      6.576880
  O      -8.030691     -6.197530      7.195812
  F      -9.748515     -7.519482      6.675138
  C      -9.592636     -3.556044      3.968507
  C      -8.873370     -2.867640      3.010671
  C      -7.533203     -3.207749      2.728421
  C      -6.782345     -2.441969      1.711997
  O      -7.228402     -1.471458      1.116197
  C      -3.321733     -5.093414      7.294185
  C      -3.573836     -6.044416      8.307815
  C      -3.318452     -5.793494      9.663405
  C      -3.604439     -6.759931     10.736478
  O      -3.313276     -6.546427     11.919638
  C      -4.315465     -8.070470     10.397217
  O      -4.908366     -8.398607      9.404963
  F      -4.252924     -8.928729     11.456858
  C      -2.737080     -4.553820     10.048896
  C      -2.467467     -3.614100      9.087255
  C      -2.761039     -3.828008      7.712491
  C      -2.404337     -2.806002      6.808366
  O      -2.672826     -2.764377      5.570928
  H      -0.358099     -2.827339      1.624853
  H      -1.705854      1.066145      0.414997
  H      -3.719151      0.813863      1.835173
  H      -4.981740     -0.229038      3.337052
  H      -7.151773     -5.756616      4.946055
  H     -10.627547     -3.299640      4.196058
  H      -9.320153     -2.043177      2.452734
  H      -5.745352     -2.799560      1.517742
  H      -4.014694     -7.000814      8.053855
  H      -2.521725     -4.378705     11.101893
  H      -2.021051     -2.656274      9.365237
  H      -1.818993     -1.960719      7.212420
  N      -5.429424     -3.656171      5.917886
  H      -5.961989     -2.785028      5.906282
  H      -5.467186     -4.112626      6.835706
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.871114316773
  N      -2.578134     -3.490154      3.065536
  C      -1.522656     -4.495978      2.872935
  C      -1.929015     -5.824997      3.487813
  N      -3.401253     -5.916734      3.446117
  C      -3.924040     -5.960273      2.060551
  C      -5.388302     -5.554887      2.102583
  N      -5.564888     -4.645790      3.233195
  Mo     -4.119178     -4.006379      4.475799
  N      -3.539315     -5.388352      5.967168
  C      -3.734243     -6.818081      5.700373
  C      -3.934119     -7.054529      4.215401
  H      -4.619845     -7.209911      6.227586
  H      -2.863444     -7.374160      6.085966
  H      -5.003512     -7.124994      3.985700
  H      -3.453358     -7.990633      3.885355
  H      -5.668540     -5.072268      1.149644
  H      -6.061147     -6.424939      2.218246
  H      -3.351125     -5.255797      1.450593
  H      -3.790337     -6.972760      1.646100
  H      -0.572427     -4.167055      3.327067
  H      -1.325207     -4.625787      1.794852
  H      -1.632787     -5.883010      4.540979
  H      -1.471686     -6.668373      2.942648
  C      -2.324853     -2.298865      2.455237
  C      -1.151128     -2.081053      1.689728
  C      -0.925670     -0.901717      0.977060
  C       0.311203     -0.799405      0.195518
  O       1.181898     -1.663970      0.106022
  C       0.547906      0.482705     -0.608767
  O       0.455105      0.637723     -1.784537
  F       0.998862      1.495243      0.209778
  C      -1.868044      0.157176      1.005463
  C      -2.988771      0.009110      1.782242
  C      -3.242173     -1.176795      2.531056
  C      -4.386016     -1.155897      3.342764
  O      -4.819275     -2.081851      4.113106
  C      -6.918871     -4.264328      3.429223
  C      -7.663032     -4.953572      4.394125
  C      -8.991902     -4.602080      4.661460
  C      -9.793553     -5.320686      5.669783
  O     -10.984434     -5.131609      5.879854
  C      -9.073709     -6.339524      6.573507
  O      -8.067766     -6.172697      7.195200
  F      -9.791582     -7.489833      6.682242
  C      -9.596185     -3.545372      3.944284
  C      -8.867969     -2.863593      2.989057
  C      -7.527559     -3.210630      2.716321
  C      -6.766333     -2.449234      1.704287
  O      -7.204745     -1.478028      1.103855
  C      -3.314113     -5.094758      7.294941
  C      -3.558231     -6.045184      8.311242
  C      -3.300230     -5.789993      9.665603
  C      -3.577445     -6.756631     10.740694
  O      -3.293347     -6.536435     11.924295
  C      -4.271402     -8.076423     10.402682
  O      -4.873046     -8.406250      9.416322
  F      -4.181323     -8.940638     11.455448
  C      -2.724711     -4.546491     10.047512
  C      -2.460157     -3.608431      9.082906
  C      -2.756186     -3.826880      7.709531
  C      -2.402399     -2.807625      6.801192
  O      -2.675759     -2.769479      5.564976
  H      -0.367441     -2.831225      1.621801
  H      -1.704366      1.074715      0.438640
  H      -3.721971      0.815280      1.851382
  H      -4.994962     -0.238540      3.335681
  H      -7.170242     -5.751109      4.947543
  H     -10.631586     -3.283725      4.163592
  H      -9.307232     -2.038481      2.426128
  H      -5.728900     -2.809624      1.517563
  H      -3.994351     -7.004671      8.060902
  H      -2.508807     -4.367769     11.099777
  H      -2.015825     -2.648531      9.357084
  H      -1.814122     -1.961725      7.199783
  N      -5.430441     -3.661889      5.920861
  H      -5.967029     -2.793194      5.909292
  H      -5.466207     -4.117618      6.839168
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.871193632900
  N      -2.591613     -3.498816      3.057930
  C      -1.536759     -4.505071      2.860343
  C      -1.935762     -5.830961      3.485315
  N      -3.407296     -5.928819      3.447944
  C      -3.934838     -5.977836      2.065045
  C      -5.399837     -5.578175      2.110727
  N      -5.574977     -4.661189      3.234912
  Mo     -4.129369     -4.015050      4.475240
  N      -3.539910     -5.391524      5.970254
  C      -3.729322     -6.822552      5.707301
  C      -3.935596     -7.064029      4.224002
  H      -4.611393     -7.216074      6.239247
  H      -2.855028     -7.375257      6.089701
  H      -5.006437     -7.134476      4.000717
  H      -3.457510     -8.001469      3.893934
  H      -5.685769     -5.103789      1.155278
  H      -6.070172     -6.449181      2.234809
  H      -3.368439     -5.270191      1.452564
  H      -3.796544     -6.989704      1.650494
  H      -0.583662     -4.172484      3.305749
  H      -1.347057     -4.637743      1.781052
  H      -1.637237     -5.876645      4.538549
  H      -1.475982     -6.677647      2.947434
  C      -2.333980     -2.303543      2.457224
  C      -1.159944     -2.083568      1.692800
  C      -0.927833     -0.896626      0.995496
  C       0.311412     -0.786335      0.219561
  O       1.180089     -1.651562      0.116822
  C       0.551993      0.507571     -0.563463
  O       0.395506      0.699831     -1.727144
  F       1.093220      1.475159      0.253037
  C      -1.863670      0.167289      1.037143
  C      -2.988132      0.014587      1.807746
  C      -3.248728     -1.179472      2.541072
  C      -4.399019     -1.164384      3.343938
  O      -4.836955     -2.094667      4.106956
  C      -6.927562     -4.269739      3.420413
  C      -7.682128     -4.944018      4.388321
  C      -9.011472     -4.583114      4.641544
  C      -9.829428     -5.289650      5.646098
  O     -11.023497     -5.095828      5.833003
  C      -9.126513     -6.299929      6.570713
  O      -8.117509     -6.139443      7.189590
  F      -9.862890     -7.436366      6.701469
  C      -9.603845     -3.530756      3.908104
  C      -8.865283     -2.863209      2.951319
  C      -7.525104     -3.221107      2.691254
  C      -6.753760     -2.475670      1.675187
  O      -7.183513     -1.509324      1.060584
  C      -3.305040     -5.095170      7.295630
  C      -3.536079     -6.045194      8.315744
  C      -3.271843     -5.784530      9.667773
  C      -3.532018     -6.752271     10.746368
  O      -3.252899     -6.523374     11.929416
  C      -4.198464     -8.086404     10.412235
  O      -4.813286     -8.422020      9.435937
  F      -4.064294     -8.957676     11.454303
  C      -2.705468     -4.535304     10.044051
  C      -2.450516     -3.598637      9.075397
  C      -2.751155     -3.823546      7.704310
  C      -2.402404     -2.808063      6.789610
  O      -2.682047     -2.775963      5.554896
  H      -0.382576     -2.839269      1.614745
  H      -1.693081      1.091938      0.483679
  H      -3.718291      0.822862      1.883691
  H      -5.010649     -0.248921      3.335954
  H      -7.196939     -5.737692      4.953744
  H     -10.639806     -3.261795      4.115899
  H      -9.295897     -2.041837      2.376325
  H      -5.716576     -2.842071      1.498764
  H      -3.966129     -7.008783      8.070600
  H      -2.487247     -4.351716     11.095028
  H      -2.009732     -2.635554      9.344179
  H      -1.811125     -1.960666      7.180565
  N      -5.434102     -3.668147      5.924177
  H      -5.974775     -2.801964      5.913557
  H      -5.467490     -4.123630      6.842713
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.867665497242
  N      -2.602845     -3.506264      3.053486
  C      -1.548215     -4.512698      2.853115
  C      -1.941711     -5.835768      3.486466
  N      -3.412497     -5.939202      3.451728
  C      -3.943036     -5.992661      2.070419
  C      -5.409225     -5.600774      2.119206
  N      -5.583761     -4.674488      3.235562
  Mo     -4.140388     -4.022233      4.474862
  N      -3.543659     -5.393706      5.974627
  C      -3.723827     -6.826472      5.714643
  C      -3.936365     -7.072527      4.233088
  H      -4.600014     -7.225664      6.252122
  H      -2.843724     -7.373083      6.092498
  H      -5.008029     -7.145008      4.014529
  H      -3.458570     -8.010433      3.903850
  H      -5.701794     -5.137129      1.160438
  H      -6.075532     -6.473462      2.253754
  H      -3.382950     -5.280375      1.457492
  H      -3.799003     -7.003229      1.654548
  H      -0.593117     -4.176872      3.291679
  H      -1.364462     -4.648411      1.773071
  H      -1.641650     -5.871794      4.539705
  H      -1.479181     -6.684961      2.954899
  C      -2.342841     -2.308557      2.459250
  C      -1.169014     -2.086524      1.695182
  C      -0.933167     -0.894646      1.008073
  C       0.307920     -0.778028      0.236513
  O       1.173747     -1.644441      0.120740
  C       0.555012      0.527711     -0.523870
  O       0.333173      0.762367     -1.669229
  F       1.191943      1.442896      0.282092
  C      -1.864757      0.172357      1.059048
  C      -2.991611      0.015870      1.825505
  C      -3.256639     -1.183707      2.548224
  C      -4.411807     -1.172468      3.344306
  O      -4.853511     -2.105635      4.102023
  C      -6.934790     -4.273031      3.411017
  C      -7.699891     -4.935921      4.378529
  C      -9.028528     -4.564772      4.620631
  C      -9.860677     -5.260434      5.621668
  O     -11.055854     -5.057649      5.792587
  C      -9.173998     -6.269183      6.558519
  O      -8.158488     -6.121593      7.170378
  F      -9.932553     -7.388110      6.709285
  C      -9.608489     -3.512976      3.876303
  C      -8.859363     -2.856443      2.920483
  C      -7.519883     -3.225014      2.671151
  C      -6.737171     -2.490670      1.656033
  O      -7.157718     -1.527487      1.030058
  C      -3.300825     -5.094445      7.297539
  C      -3.517927     -6.045240      8.320503
  C      -3.246602     -5.780687      9.670151
  C      -3.486315     -6.751345     10.751225
  O      -3.208753     -6.515655     11.933223
  C      -4.125734     -8.098840     10.420873
  O      -4.750800     -8.442341      9.453877
  F      -3.951646     -8.973834     11.453847
  C      -2.690861     -4.525534     10.042078
  C      -2.447813     -3.588579      9.070558
  C      -2.752349     -3.819003      7.701418
  C      -2.408426     -2.806215      6.781625
  O      -2.690259     -2.780664      5.547561
  H      -0.395952     -2.845839      1.609924
  H      -1.689931      1.101326      0.514023
  H      -3.720275      0.825033      1.905706
  H      -5.025104     -0.258250      3.335167
  H      -7.223158     -5.728602      4.952211
  H     -10.643944     -3.235738      4.075509
  H      -9.280572     -2.035573      2.337839
  H      -5.699623     -2.861745      1.491535
  H      -3.941910     -7.012471      8.079154
  H      -2.469278     -4.338182     11.091671
  H      -2.012291     -2.622032      9.335369
  H      -1.817424     -1.956239      7.167464
  N      -5.440629     -3.674012      5.926275
  H      -5.986434     -2.811047      5.914832
  H      -5.471638     -4.128898      6.845174
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.871350213726
  N      -2.613206     -3.512930      3.050068
  C      -1.558621     -4.519358      2.846891
  C      -1.946561     -5.839774      3.488200
  N      -3.416598     -5.948706      3.455959
  C      -3.950101     -6.006015      2.076145
  C      -5.417497     -5.622019      2.128315
  N      -5.591506     -4.686668      3.237044
  Mo     -4.150465     -4.028798      4.475191
  N      -3.547048     -5.395902      5.979406
  C      -3.717133     -6.830381      5.721804
  C      -3.935909     -7.080544      4.242026
  H      -4.587001     -7.236039      6.264726
  H      -2.830808     -7.370354      6.094727
  H      -5.008318     -7.155323      4.028058
  H      -3.458049     -8.018673      3.913393
  H      -5.716785     -5.168940      1.166525
  H      -6.079612     -6.496365      2.273297
  H      -3.396454     -5.288818      1.463107
  H      -3.800350     -7.015069      1.658503
  H      -0.601740     -4.179961      3.278687
  H      -1.380667     -4.658132      1.766157
  H      -1.644933     -5.866665      4.541332
  H      -1.481321     -6.691202      2.962559
  C      -2.351261     -2.312853      2.461771
  C      -1.178262     -2.089118      1.697012
  C      -0.939384     -0.892785      1.019176
  C       0.302689     -0.770678      0.250508
  O       1.165321     -1.638390      0.121350
  C       0.555437      0.545459     -0.489213
  O       0.267277      0.823865     -1.610005
  F       1.287362      1.405270      0.294898
  C      -1.866734      0.177240      1.079974
  C      -2.995097      0.017512      1.843680
  C      -3.263986     -1.187160      2.556513
  C      -4.423202     -1.179369      3.346991
  O      -4.868571     -2.115694      4.099189
  C      -6.940975     -4.275399      3.402231
  C      -7.716562     -4.927458      4.368696
  C      -9.044495     -4.546628      4.599427
  C      -9.890504     -5.231616      5.596773
  O     -11.086301     -5.019384      5.752649
  C      -9.219592     -6.238460      6.545667
  O      -8.197095     -6.104427      7.149417
  F     -10.000904     -7.338113      6.718262
  C      -9.612201     -3.495521      3.844487
  C      -8.852619     -2.849638      2.889984
  C      -7.513761     -3.228236      2.651736
  C      -6.719868     -2.504783      1.637812
  O      -7.131557     -1.545364      1.000098
  C      -3.297112     -5.094002      7.300062
  C      -3.500790     -6.045864      8.325293
  C      -3.223188     -5.777916      9.672803
  C      -3.443209     -6.751513     10.755811
  O      -3.167044     -6.509746     11.936873
  C      -4.056075     -8.111340     10.428644
  O      -4.690174     -8.463162      9.470540
  F      -3.844238     -8.988577     11.452596
  C      -2.678265     -4.517096     10.041172
  C      -2.446655     -3.579528      9.067345
  C      -2.754260     -3.814925      7.699884
  C      -2.414647     -2.804538      6.775595
  O      -2.697847     -2.785324      5.541987
  H      -0.409718     -2.852077      1.604042
  H      -1.688367      1.110039      0.542534
  H      -3.722149      0.827625      1.928472
  H      -5.037594     -0.266012      3.337747
  H      -7.248397     -5.719328      4.950260
  H     -10.647184     -3.210469      4.034906
  H      -9.264602     -2.029527      2.299694
  H      -5.681856     -2.879993      1.485662
  H      -3.918618     -7.016540      8.087052
  H      -2.453812     -4.326390     11.089545
  H      -2.016666     -2.609628      9.328883
  H      -1.824421     -1.951971      7.156972
  N      -5.446411     -3.679937      5.929329
  H      -5.997746     -2.820500      5.918436
  H      -5.482408     -4.141344      6.843276
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.871426081681
  N      -2.622973     -3.518593      3.047184
  C      -1.568941     -4.525173      2.840098
  C      -1.951273     -5.842949      3.489136
  N      -3.420605     -5.957325      3.459857
  C      -3.957253     -6.018444      2.081534
  C      -5.425867     -5.642564      2.137471
  N      -5.599234     -4.698889      3.239053
  Mo     -4.160363     -4.035087      4.475645
  N      -3.550613     -5.398038      5.983909
  C      -3.710079     -6.834108      5.728332
  C      -3.934929     -7.088051      4.250343
  H      -4.573299     -7.246731      6.276663
  H      -2.817290     -7.366927      6.096195
  H      -5.007982     -7.165618      4.040852
  H      -3.456471     -8.026107      3.922235
  H      -5.732075     -5.199521      1.173160
  H      -6.083423     -6.518740      2.292523
  H      -3.410210     -5.296514      1.468149
  H      -3.801921     -7.025993      1.662198
  H      -0.609839     -4.182838      3.264458
  H      -1.397626     -4.666913      1.758579
  H      -1.647665     -5.861290      4.541953
  H      -1.483547     -6.696317      2.968820
  C      -2.359123     -2.316171      2.464898
  C      -1.187057     -2.090927      1.699090
  C      -0.944858     -0.890232      1.030642
  C       0.298072     -0.763741      0.264373
  O       1.156677     -1.633371      0.122059
  C       0.556891      0.561161     -0.456829
  O       0.201492      0.885092     -1.545915
  F       1.384627      1.361473      0.292304
  C      -1.867497      0.183138      1.102012
  C      -2.996912      0.020549      1.863628
  C      -3.270005     -1.189249      2.566198
  C      -4.433149     -1.184949      3.351032
  O      -4.883326     -2.125079      4.095935
  C      -6.947091     -4.278228      3.394316
  C      -7.732639     -4.919650      4.359662
  C      -9.060001     -4.529942      4.578836
  C      -9.919425     -5.204256      5.572454
  O     -11.115779     -4.983455      5.713162
  C      -9.263576     -6.207549      6.534337
  O      -8.234208     -6.086266      7.129481
  F     -10.067053     -7.286778      6.730960
  C      -9.616025     -3.480137      3.813250
  C      -8.846407     -2.844651      2.860020
  C      -7.508191     -3.232551      2.633010
  C      -6.703838     -2.520277      1.619678
  O      -7.107167     -1.565061      0.970272
  C      -3.294417     -5.093676      7.302464
  C      -3.484731     -6.046818      8.329561
  C      -3.201441     -5.775704      9.675082
  C      -3.402126     -6.752110     10.759662
  O      -3.128119     -6.504383     11.939941
  C      -3.987743     -8.123895     10.435147
  O      -4.630094     -8.484637      9.485937
  F      -3.738577     -9.001922     11.449978
  C      -2.667656     -4.509338     10.040404
  C      -2.447458     -3.570946      9.064673
  C      -2.757627     -3.810989      7.698720
  C      -2.422246     -2.802684      6.770434
  O      -2.705878     -2.789759      5.537090
  H      -0.423178     -2.857490      1.597972
  H      -1.685716      1.119518      0.571981
  H      -3.721963      0.831858      1.953581
  H      -5.047663     -0.271756      3.342856
  H      -7.272790     -5.710519      4.948918
  H     -10.650610     -3.187983      3.994743
  H      -9.249631     -2.025860      2.261897
  H      -5.665619     -2.899612      1.479337
  H      -3.896106     -7.020881      8.093915
  H      -2.440570     -4.315553     11.087627
  H      -2.023426     -2.597693      9.323392
  H      -1.833693     -1.947228      7.147991
  N      -5.452485     -3.685418      5.931904
  H      -6.008452     -2.828997      5.920589
  H      -5.489922     -4.149634      6.843607
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.871548268441
  N      -2.631046     -3.523332      3.041689
  C      -1.578757     -4.530520      2.828629
  C      -1.956047     -5.845705      3.484671
  N      -3.424782     -5.965013      3.460213
  C      -3.966439     -6.028941      2.083764
  C      -5.436925     -5.665325      2.146951
  N      -5.608429     -4.711288      3.239725
  Mo     -4.170453     -4.041156      4.472321
  N      -3.555012     -5.400072      5.985490
  C      -3.696428     -6.838329      5.730654
  C      -3.932210     -7.095233      4.255418
  H      -4.547331     -7.264776      6.287525
  H      -2.792180     -7.358587      6.088704
  H      -5.006272     -7.176226      4.053003
  H      -3.453273     -8.032918      3.926662
  H      -5.754379     -5.235839      1.180163
  H      -6.086567     -6.544826      2.316573
  H      -3.428839     -5.299328      1.471162
  H      -3.803783     -7.033602      1.660162
  H      -0.616499     -4.187062      3.244556
  H      -1.415772     -4.674832      1.746096
  H      -1.648772     -5.857445      4.536576
  H      -1.486893     -6.700626      2.968080
  C      -2.365779     -2.318590      2.465173
  C      -1.193641     -2.090828      1.700105
  C      -0.947357     -0.885771      1.041332
  C       0.300246     -0.756065      0.282750
  O       1.152441     -1.630283      0.129820
  C       0.573862      0.577378     -0.416800
  O       0.156070      0.954371     -1.466451
  F       1.497439      1.307981      0.288052
  C      -1.866915      0.190049      1.121334
  C      -2.998009      0.023658      1.879557
  C      -3.275096     -1.190871      2.572460
  C      -4.441721     -1.190199      3.351732
  O      -4.896631     -2.134251      4.089133
  C      -6.954907     -4.283113      3.388316
  C      -7.747558     -4.915286      4.353418
  C      -9.073554     -4.516919      4.565448
  C      -9.942651     -5.178826      5.559485
  O     -11.137552     -4.944689      5.693279
  C      -9.299542     -6.181150      6.529963
  O      -8.257922     -6.078655      7.107677
  F     -10.129402     -7.233107      6.759200
  C      -9.620427     -3.468101      3.791709
  C      -8.843790     -2.842449      2.837708
  C      -7.506785     -3.238713      2.618329
  C      -6.694980     -2.537072      1.603803
  O      -7.092397     -1.587282      0.942816
  C      -3.294875     -5.092483      7.302221
  C      -3.471669     -6.047098      8.331052
  C      -3.185003     -5.772260      9.674854
  C      -3.366815     -6.750861     10.761285
  O      -3.093649     -6.496975     11.940321
  C      -3.927064     -8.133594     10.440572
  O      -4.568715     -8.506809      9.495823
  F      -3.654196     -9.006472     11.453765
  C      -2.664601     -4.499755     10.037736
  C      -2.456341     -3.560225      9.060499
  C      -2.766550     -3.805471      7.695583
  C      -2.434590     -2.798758      6.764063
  O      -2.714271     -2.793216      5.530183
  H      -0.433033     -2.859756      1.592844
  H      -1.682212      1.129512      0.598636
  H      -3.721713      0.835662      1.973711
  H      -5.056042     -0.276955      3.345098
  H      -7.294530     -5.705596      4.948386
  H     -10.653877     -3.168994      3.967987
  H      -9.240324     -2.025034      2.233279
  H      -5.656510     -2.919589      1.474087
  H      -3.875148     -7.024919      8.097332
  H      -2.436084     -4.302538     11.083979
  H      -2.040502     -2.582960      9.317253
  H      -1.850952     -1.939151      7.139968
  N      -5.458944     -3.690082      5.930417
  H      -6.018998     -2.836431      5.917881
  H      -5.498133     -4.157380      6.839664
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.871662495607
  N      -2.638861     -3.527443      3.038013
  C      -1.588001     -4.535082      2.819948
  C      -1.960692     -5.847806      3.482555
  N      -3.428840     -5.971682      3.462048
  C      -3.974598     -6.038227      2.087158
  C      -5.446644     -5.685523      2.156441
  N      -5.616864     -4.722451      3.241349
  Mo     -4.180296     -4.046452      4.470722
  N      -3.559366     -5.401766      5.988248
  C      -3.685785     -6.841656      5.734183
  C      -3.930318     -7.101417      4.261307
  H      -4.526413     -7.279178      6.298027
  H      -2.772352     -7.351385      6.084248
  H      -5.005107     -7.185662      4.064647
  H      -3.450663     -8.038743      3.932328
  H      -5.773728     -5.268034      1.187640
  H      -6.089241     -6.567796      2.338618
  H      -3.445445     -5.301821      1.475375
  H      -3.805284     -7.040232      1.659777
  H      -0.623105     -4.190236      3.228311
  H      -1.432263     -4.681986      1.736623
  H      -1.650411     -5.853196      4.533690
  H      -1.490064     -6.704227      2.969700
  C      -2.372336     -2.320706      2.466696
  C      -1.200553     -2.091055      1.701479
  C      -0.950527     -0.882165      1.051472
  C       0.300666     -0.750345      0.298751
  O       1.146605     -1.628911      0.135820
  C       0.586843      0.589629     -0.382808
  O       0.109205      1.018913     -1.386337
  F       1.598994      1.250260      0.264860
  C      -1.866648      0.196257      1.140367
  C      -2.998888      0.026785      1.896123
  C      -3.279855     -1.192048      2.579979
  C      -4.449591     -1.194484      3.354276
  O      -4.909410     -2.142294      4.084099
  C      -6.961885     -4.286651      3.382511
  C      -7.762214     -4.910234      4.346338
  C      -9.087230     -4.504082      4.549882
  C      -9.966843     -5.155233      5.542231
  O     -11.160700     -4.909634      5.666978
  C      -9.337052     -6.156610      6.521411
  O      -8.285782     -6.072408      7.084981
  F     -10.190645     -7.182390      6.778761
  C      -9.624554     -3.456139      3.768089
  C      -8.840168     -2.839351      2.814671
  C      -7.504122     -3.243348      2.604017
  C      -6.684183     -2.551446      1.589555
  O      -7.075229     -1.606517      0.917813
  C      -3.295025     -5.091479      7.303122
  C      -3.457947     -6.047856      8.333256
  C      -3.167614     -5.769789      9.675365
  C      -3.330188     -6.750877     10.763074
  O      -3.058112     -6.491368     11.941022
  C      -3.864084     -8.144208     10.445206
  O      -4.506137     -8.529218      9.505582
  F      -3.564701     -9.012537     11.454829
  C      -2.660568     -4.491427     10.036269
  C      -2.464366     -3.550539      9.057859
  C      -2.774964     -3.800400      7.693962
  C      -2.446587     -2.795051      6.759463
  O      -2.722753     -2.796489      5.525134
  H      -0.443529     -2.862558      1.587846
  H      -1.679251      1.138453      0.624335
  H      -3.720984      0.839675      1.994612
  H      -5.063254     -0.280858      3.349574
  H      -7.316337     -5.700172      4.946928
  H     -10.657204     -3.150815      3.937995
  H      -9.229694     -2.023176      2.204063
  H      -5.645511     -2.936956      1.470543
  H      -3.853293     -7.029373      8.101138
  H      -2.430426     -4.291232     11.081557
  H      -2.056552     -2.569477      9.312877
  H      -1.867673     -1.931448      7.133646
  N      -5.465571     -3.694416      5.930420
  H      -6.029847     -2.843633      5.916600
  H      -5.506365     -4.164511      6.837369
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.871942135587
  N      -2.632993     -3.521675      3.043462
  C      -1.586482     -4.530784      2.817378
  C      -1.960226     -5.843040      3.479335
  N      -3.428775     -5.967270      3.462774
  C      -3.979744     -6.031293      2.088304
  C      -5.454452     -5.691402      2.165373
  N      -5.623329     -4.721847      3.244997
  Mo     -4.185194     -4.045366      4.469026
  N      -3.566006     -5.400027      5.990624
  C      -3.671119     -6.841247      5.733476
  C      -3.923614     -7.099776      4.262462
  H      -4.497958     -7.296684      6.303552
  H      -2.745368     -7.335365      6.074081
  H      -4.998292     -7.190456      4.069519
  H      -3.439511     -8.034715      3.932619
  H      -5.793080     -5.284476      1.196216
  H      -6.086960     -6.578389      2.359473
  H      -3.459337     -5.286084      1.479863
  H      -3.804060     -7.029024      1.653431
  H      -0.617763     -4.190606      3.219988
  H      -1.438024     -4.677720      1.733084
  H      -1.645349     -5.852361      4.529063
  H      -1.491663     -6.698752      2.963174
  C      -2.368038     -2.315510      2.470718
  C      -1.196111     -2.086625      1.704769
  C      -0.944193     -0.878885      1.053322
  C       0.309734     -0.758050      0.301099
  O       1.143282     -1.648860      0.139469
  C       0.611148      0.573364     -0.391588
  O       0.088396      1.029393     -1.361145
  F       1.708279      1.171804      0.170606
  C      -1.859628      0.201358      1.143791
  C      -2.990058      0.032753      1.901927
  C      -3.272822     -1.185796      2.585872
  C      -4.442852     -1.189261      3.358088
  O      -4.910182     -2.141041      4.077595
  C      -6.967705     -4.283220      3.387130
  C      -7.770536     -4.909505      4.345356
  C      -9.096539     -4.504385      4.544703
  C      -9.980877     -5.155253      5.532825
  O     -11.170403     -4.892441      5.667092
  C      -9.354609     -6.155924      6.515605
  O      -8.292925     -6.083794      7.061485
  F     -10.225888     -7.157160      6.806488
  C      -9.631418     -3.453823      3.764732
  C      -8.843809     -2.834745      2.814515
  C      -7.507528     -3.238192      2.607969
  C      -6.685505     -2.547825      1.594013
  O      -7.078063     -1.609790      0.913642
  C      -3.307481     -5.088343      7.305782
  C      -3.456096     -6.051177      8.332715
  C      -3.171284     -5.773661      9.675847
  C      -3.315126     -6.761226     10.760879
  O      -3.038665     -6.501229     11.937465
  C      -3.810189     -8.168613     10.439346
  O      -4.422206     -8.574846      9.489085
  F      -3.495745     -9.026475     11.453402
  C      -2.686567     -4.488158     10.042118
  C      -2.503721     -3.540952      9.067452
  C      -2.805014     -3.791663      7.701458
  C      -2.482711     -2.779546      6.771826
  O      -2.742323     -2.784934      5.534237
  H      -0.439684     -2.858553      1.590499
  H      -1.673909      1.140950      0.624710
  H      -3.711505      0.846240      2.000372
  H      -5.052374     -0.272781      3.357820
  H      -7.328596     -5.703726      4.943183
  H     -10.664570     -3.149386      3.932366
  H      -9.231971     -2.018372      2.203402
  H      -5.647720     -2.936274      1.477639
  H      -3.836135     -7.037549      8.095546
  H      -2.459864     -4.288167     11.088129
  H      -2.112930     -2.554336      9.327465
  H      -1.924493     -1.906415      7.155419
  N      -5.475766     -3.694242      5.923648
  H      -6.038979     -2.842953      5.906715
  H      -5.525212     -4.171788      6.826734
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.872019363463
  N      -2.615109     -3.514350      3.051106
  C      -1.574797     -4.526881      2.820937
  C      -1.958001     -5.839456      3.476787
  N      -3.427879     -5.956857      3.461461
  C      -3.983256     -6.013905      2.086191
  C      -5.460841     -5.682584      2.169269
  N      -5.628503     -4.709371      3.246969
  Mo     -4.184494     -4.040376      4.462904
  N      -3.572337     -5.395127      5.989509
  C      -3.663522     -6.837121      5.729427
  C      -3.919771     -7.092685      4.258994
  H      -4.481483     -7.305279      6.302066
  H      -2.729889     -7.320160      6.065189
  H      -4.993528     -7.189767      4.065808
  H      -3.430131     -8.025134      3.929580
  H      -5.808243     -5.282092      1.200820
  H      -6.084644     -6.573798      2.371462
  H      -3.468113     -5.261059      1.482777
  H      -3.804290     -7.007307      1.642739
  H      -0.603012     -4.195432      3.223144
  H      -1.428702     -4.673578      1.736349
  H      -1.639989     -5.860748      4.525299
  H      -1.495953     -6.694375      2.953236
  C      -2.352176     -2.312178      2.469464
  C      -1.179170     -2.089111      1.702434
  C      -0.925254     -0.887214      1.040597
  C       0.331043     -0.786651      0.286913
  O       1.154482     -1.690422      0.145102
  C       0.651312      0.527572     -0.430501
  O       0.071283      1.021099     -1.348917
  F       1.768071      1.117052      0.099545
  C      -1.840341      0.195345      1.125008
  C      -2.967919      0.033196      1.887950
  C      -3.253028     -1.180198      2.580523
  C      -4.421271     -1.180220      3.353486
  O      -4.897218     -2.133664      4.064567
  C      -6.972637     -4.272711      3.399342
  C      -7.769831     -4.910349      4.352465
  C      -9.096838     -4.511740      4.558352
  C      -9.975957     -5.169692      5.545950
  O     -11.163520     -4.904407      5.694514
  C      -9.346892     -6.188667      6.510231
  O      -8.276419     -6.132206      7.040700
  F     -10.225407     -7.181872      6.806401
  C      -9.638195     -3.456170      3.789822
  C      -8.854964     -2.826000      2.841676
  C      -7.518448     -3.222851      2.629191
  C      -6.702760     -2.526447      1.613757
  O      -7.097837     -1.580696      0.945827
  C      -3.323676     -5.081482      7.305285
  C      -3.453368     -6.053726      8.326576
  C      -3.179311     -5.778907      9.672007
  C      -3.300624     -6.776868     10.750902
  O      -3.033270     -6.514672     11.928885
  C      -3.759265     -8.196326     10.420929
  O      -4.340943     -8.619226      9.459339
  F      -3.491369     -9.031965     11.466353
  C      -2.727861     -4.484069     10.048298
  C      -2.563551     -3.527033      9.080163
  C      -2.849347     -3.776581      7.710169
  C      -2.541029     -2.749755      6.791381
  O      -2.776201     -2.756004      5.549083
  H      -0.421395     -2.860577      1.594534
  H      -1.656585      1.128556      0.595594
  H      -3.688014      0.848531      1.982021
  H      -5.023512     -0.258724      3.357771
  H      -7.326320     -5.711389      4.940100
  H     -10.671842     -3.157223      3.963430
  H      -9.248522     -2.007490      2.236956
  H      -5.661448     -2.906222      1.501465
  H      -3.809206     -7.046978      8.080907
  H      -2.508137     -4.285709     11.096056
  H      -2.199271     -2.532680      9.349040
  H      -2.019567     -1.861599      7.192052
  N      -5.487803     -3.690519      5.906905
  H      -6.052320     -2.840589      5.880968
  H      -5.548846     -4.172076      6.803028
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.872194207122
  N      -2.615666     -3.519685      3.042683
  C      -1.580204     -4.536045      2.808256
  C      -1.966329     -5.847174      3.464954
  N      -3.436274     -5.961526      3.454177
  C      -3.997848     -6.017693      2.081262
  C      -5.476710     -5.695889      2.173425
  N      -5.641898     -4.712055      3.242650
  Mo     -4.191604     -4.045228      4.449524
  N      -3.576305     -5.394678      5.983284
  C      -3.651347     -6.838435      5.723096
  C      -3.923317     -7.096161      4.256173
  H      -4.455090     -7.319119      6.304727
  H      -2.707293     -7.309870      6.046456
  H      -4.998659     -7.193815      4.072329
  H      -3.436308     -8.029315      3.924587
  H      -5.834955     -5.308883      1.203482
  H      -6.092272     -6.589373      2.390878
  H      -3.490641     -5.257152      1.480422
  H      -3.814474     -7.007524      1.631587
  H      -0.605412     -4.209223      3.207126
  H      -1.438735     -4.683400      1.723057
  H      -1.645315     -5.870126      4.512434
  H      -1.508376     -6.703784      2.940491
  C      -2.351155     -2.316806      2.462155
  C      -1.174842     -2.091943      1.701066
  C      -0.915599     -0.887238      1.045947
  C       0.352674     -0.783369      0.312621
  O       1.180280     -1.686281      0.185473
  C       0.698247      0.543775     -0.366456
  O       0.138004      1.063088     -1.283694
  F       1.872871      1.049842      0.119518
  C      -1.830725      0.195648      1.129449
  C      -2.963015      0.030428      1.884515
  C      -3.252663     -1.184784      2.572081
  C      -4.424435     -1.186495      3.339511
  O      -4.901875     -2.141649      4.047952
  C      -6.985715     -4.275838      3.399626
  C      -7.777722     -4.908593      4.360309
  C      -9.100197     -4.501262      4.579411
  C      -9.973109     -5.145837      5.581947
  O     -11.162050     -4.885305      5.727735
  C      -9.352432     -6.192029      6.523254
  O      -8.270187     -6.171898      7.032734
  F     -10.240132     -7.181416      6.800513
  C      -9.643465     -3.445831      3.811740
  C      -8.866294     -2.823103      2.853784
  C      -7.533267     -3.226248      2.630665
  C      -6.723441     -2.538671      1.604922
  O      -7.119328     -1.594281      0.935512
  C      -3.326239     -5.074856      7.297549
  C      -3.436247     -6.049087      8.320333
  C      -3.164956     -5.769788      9.664790
  C      -3.264289     -6.771855     10.742646
  O      -3.025128     -6.499417     11.924124
  C      -3.713444     -8.194746     10.412198
  O      -4.240041     -8.633932      9.426195
  F      -3.457135     -9.025598     11.464105
  C      -2.741846     -4.465881     10.041811
  C      -2.596974     -3.505984      9.073340
  C      -2.875461     -3.761350      7.702789
  C      -2.581558     -2.727567      6.786471
  O      -2.804908     -2.737991      5.542711
  H      -0.415077     -2.861927      1.597071
  H      -1.641585      1.131698      0.606597
  H      -3.682531      0.846456      1.978526
  H      -5.027293     -0.265446      3.342965
  H      -7.332790     -5.708619      4.947737
  H     -10.673435     -3.140011      3.995362
  H      -9.261996     -2.005010      2.249721
  H      -5.684938     -2.924722      1.486837
  H      -3.773539     -7.048890      8.075910
  H      -2.526127     -4.262942     11.089588
  H      -2.252855     -2.504512      9.342594
  H      -2.082597     -1.829206      7.193129
  N      -5.497474     -3.695056      5.891765
  H      -6.069284     -2.850540      5.860689
  H      -5.564627     -4.178920      6.779720
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.872437117523
  N      -2.626370     -3.526515      3.043018
  C      -1.592308     -4.544751      2.805900
  C      -1.975084     -5.854425      3.467062
  N      -3.444406     -5.969633      3.457017
  C      -4.002110     -6.030615      2.084413
  C      -5.478317     -5.705003      2.171805
  N      -5.644528     -4.722602      3.241330
  Mo     -4.197777     -4.051234      4.452652
  N      -3.576177     -5.397444      5.986429
  C      -3.659525     -6.840813      5.728587
  C      -3.933223     -7.101126      4.262104
  H      -4.467768     -7.312683      6.311120
  H      -2.719602     -7.319469      6.052491
  H      -5.009779     -7.193448      4.081400
  H      -3.451758     -8.036701      3.929802
  H      -5.831290     -5.315230      1.200989
  H      -6.098304     -6.596493      2.385224
  H      -3.492291     -5.273268      1.481396
  H      -3.819090     -7.022685      1.639768
  H      -0.616529     -4.216720      3.201748
  H      -1.453453     -4.692367      1.720225
  H      -1.655136     -5.870451      4.515032
  H      -1.516469     -6.713103      2.946860
  C      -2.357147     -2.320677      2.470664
  C      -1.181437     -2.095116      1.709421
  C      -0.917414     -0.884985      1.066331
  C       0.353184     -0.770332      0.340371
  O       1.178812     -1.672011      0.192298
  C       0.678535      0.559807     -0.340222
  O       0.080812      1.094681     -1.224078
  F       1.876825      1.049362      0.100892
  C      -1.827066      0.200587      1.159362
  C      -2.962025      0.033304      1.910301
  C      -3.257211     -1.187088      2.585912
  C      -4.434632     -1.191590      3.346175
  O      -4.915278     -2.149538      4.048413
  C      -6.988044     -4.282663      3.385793
  C      -7.790630     -4.908924      4.343797
  C      -9.113524     -4.495157      4.551071
  C     -10.001444     -5.137987      5.541732
  O     -11.188453     -4.864074      5.677508
  C      -9.389823     -6.161600      6.511903
  O      -8.321160     -6.120311      7.048206
  F     -10.291443     -7.128274      6.823288
  C      -9.644297     -3.438540      3.776247
  C      -8.856842     -2.821960      2.823903
  C      -7.524115     -3.232866      2.610820
  C      -6.702235     -2.549587      1.591944
  O      -7.096198     -1.619273      0.901987
  C      -3.316615     -5.077334      7.298898
  C      -3.418893     -6.049493      8.324908
  C      -3.141865     -5.766091      9.667474
  C      -3.237238     -6.765089     10.748689
  O      -2.984458     -6.492745     11.927238
  C      -3.657360     -8.196715     10.419854
  O      -4.195373     -8.642456      9.442812
  F      -3.368288     -9.026189     11.464214
  C      -2.719273     -4.460650     10.039385
  C      -2.579562     -3.503653      9.067369
  C      -2.865627     -3.762700      7.699313
  C      -2.573399     -2.732845      6.778228
  O      -2.804722     -2.745376      5.536110
  H      -0.425671     -2.868103      1.598638
  H      -1.631516      1.142163      0.647298
  H      -3.678490      0.851218      2.010466
  H      -5.038013     -0.270942      3.350452
  H      -7.353035     -5.708061      4.937461
  H     -10.674530     -3.127433      3.949721
  H      -9.243401     -2.002504      2.215785
  H      -5.676253     -2.962614      1.456043
  H      -3.754590     -7.050794      8.085842
  H      -2.501166     -4.254069     11.085951
  H      -2.233073     -2.501579      9.331261
  H      -2.066277     -1.836050      7.178036
  N      -5.499702     -3.701076      5.898120
  H      -6.069534     -2.855013      5.870895
  H      -5.557514     -4.180167      6.795743
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.872236347992
  N      -2.634109     -3.530570      3.047264
  C      -1.602983     -4.551612      2.807990
  C      -1.986188     -5.859817      3.471552
  N      -3.455936     -5.972509      3.462588
  C      -4.009889     -6.038394      2.089560
  C      -5.483648     -5.706448      2.171184
  N      -5.649774     -4.726202      3.242238
  Mo     -4.204292     -4.052135      4.456045
  N      -3.579174     -5.394017      5.990854
  C      -3.672590     -6.836881      5.737257
  C      -3.947831     -7.100306      4.271312
  H      -4.485709     -7.298349      6.321683
  H      -2.737165     -7.322795      6.062656
  H      -5.025352     -7.187229      4.093127
  H      -3.471735     -8.038648      3.939536
  H      -5.830428     -5.312396      1.199841
  H      -6.108866     -6.595478      2.379533
  H      -3.495568     -5.286509      1.483413
  H      -3.829205     -7.033657      1.651323
  H      -0.625945     -4.225090      3.202044
  H      -1.465917     -4.699262      1.722034
  H      -1.666258     -5.872781      4.519565
  H      -1.529496     -6.720351      2.952986
  C      -2.359907     -2.324205      2.478520
  C      -1.184267     -2.102212      1.716723
  C      -0.914693     -0.890962      1.077767
  C       0.356243     -0.777872      0.352058
  O       1.179923     -1.681182      0.202701
  C       0.669967      0.546539     -0.344341
  O       0.044194      1.087812     -1.204554
  F       1.881191      1.032192      0.063418
  C      -1.818885      0.198377      1.175441
  C      -2.955334      0.033747      1.925002
  C      -3.256721     -1.188020      2.595011
  C      -4.438882     -1.191961      3.348690
  O      -4.925256     -2.151033      4.044755
  C      -6.993108     -4.284628      3.378924
  C      -7.805734     -4.916616      4.325742
  C      -9.131130     -4.504445      4.520905
  C     -10.030888     -5.158825      5.492408
  O     -11.212909     -4.867412      5.633492
  C      -9.419767     -6.159202      6.485933
  O      -8.340836     -6.121628      7.001425
  F     -10.301486     -7.150478      6.778508
  C      -9.652144     -3.440505      3.749564
  C      -8.854434     -2.816984      2.811072
  C      -7.520223     -3.228460      2.607426
  C      -6.686878     -2.536369      1.603714
  O      -7.055632     -1.565725      0.956852
  C      -3.312981     -5.073474      7.301293
  C      -3.405720     -6.045432      8.328562
  C      -3.124550     -5.759530      9.669959
  C      -3.214584     -6.756189     10.754165
  O      -2.943475     -6.483545     11.928391
  C      -3.603549     -8.197459     10.428516
  O      -4.137985     -8.656222      9.455494
  F      -3.280703     -9.021261     11.467305
  C      -2.704485     -4.452235     10.038521
  C      -2.571607     -3.496445      9.064503
  C      -2.863887     -3.757613      7.698283
  C      -2.576017     -2.728948      6.774612
  O      -2.812047     -2.742505      5.533449
  H      -0.433108     -2.879185      1.602010
  H      -1.618981      1.140953      0.667218
  H      -3.668576      0.854143      2.027089
  H      -5.040701     -0.270294      3.352307
  H      -7.374714     -5.720578      4.917965
  H     -10.684107     -3.130123      3.913796
  H      -9.233588     -1.991687      2.206293
  H      -5.645945     -2.921227      1.503783
  H      -3.736565     -7.048877      8.092384
  H      -2.483775     -4.243334     11.084026
  H      -2.225278     -2.493415      9.324781
  H      -2.067234     -1.831473      7.170706
  N      -5.505962     -3.700237      5.901422
  H      -6.070156     -2.850165      5.875840
  H      -5.553051     -4.170103      6.811202
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.872691556009
  N      -2.630779     -3.527420      3.051478
  C      -1.600476     -4.548706      2.812482
  C      -1.987405     -5.857867      3.472314
  N      -3.458134     -5.967891      3.463247
  C      -4.013314     -6.032866      2.089831
  C      -5.488275     -5.700870      2.172095
  N      -5.654042     -4.719512      3.243059
  Mo     -4.205639     -4.049316      4.454524
  N      -3.580204     -5.390172      5.990535
  C      -3.673127     -6.833202      5.737511
  C      -3.949917     -7.096196      4.271824
  H      -4.485072     -7.295232      6.323396
  H      -2.736745     -7.318122      6.062023
  H      -5.027304     -7.184100      4.093929
  H      -3.472984     -8.034220      3.940177
  H      -5.835857     -5.307378      1.200833
  H      -6.112751     -6.590128      2.381458
  H      -3.499007     -5.280933      1.483914
  H      -3.832922     -7.027939      1.650944
  H      -0.623572     -4.224728      3.208790
  H      -1.461753     -4.695058      1.726655
  H      -1.666681     -5.875856      4.519944
  H      -1.532959     -6.717606      2.950415
  C      -2.356480     -2.322140      2.480335
  C      -1.179519     -2.102202      1.720080
  C      -0.908538     -0.893449      1.076584
  C       0.362555     -0.791077      0.347558
  O       1.190349     -1.694832      0.225551
  C       0.692397      0.529611     -0.350148
  O       0.077279      1.073724     -1.216654
  F       1.900908      1.012497      0.068837
  C      -1.813037      0.196717      1.171340
  C      -2.949415      0.034269      1.921429
  C      -3.252119     -1.185465      2.594577
  C      -4.434256     -1.188261      3.347574
  O      -4.923317     -2.147661      4.041308
  C      -6.997237     -4.277956      3.383019
  C      -7.807146     -4.911316      4.330415
  C      -9.132824     -4.501472      4.527339
  C     -10.028847     -5.155668      5.502263
  O     -11.217023     -4.884201      5.632092
  C      -9.422258     -6.184070      6.470214
  O      -8.359052     -6.141943      7.016704
  F     -10.323517     -7.156368      6.767410
  C      -9.657514     -3.438835      3.756736
  C      -8.862381     -2.814112      2.816343
  C      -7.527908     -3.223141      2.611258
  C      -6.698816     -2.533191      1.602377
  O      -7.073855     -1.570555      0.947208
  C      -3.314087     -5.069428      7.300278
  C      -3.394784     -6.045938      8.324303
  C      -3.112441     -5.762591      9.665864
  C      -3.186369     -6.764603     10.746643
  O      -2.932481     -6.487526     11.923646
  C      -3.572960     -8.206982     10.419989
  O      -4.092550     -8.669864      9.440941
  F      -3.276855     -9.024190     11.471719
  C      -2.705858     -4.452069     10.038486
  C      -2.584408     -3.491629      9.067560
  C      -2.875060     -3.751041      7.700482
  C      -2.597477     -2.715598      6.781026
  O      -2.829168     -2.727532      5.539051
  H      -0.428460     -2.879618      1.607672
  H      -1.614094      1.136732      0.659679
  H      -3.662602      0.855099      2.020741
  H      -5.035102     -0.265954      3.350137
  H      -7.374553     -5.715315      4.921892
  H     -10.689740     -3.130438      3.922742
  H      -9.244397     -1.990524      2.211028
  H      -5.662315     -2.926257      1.490640
  H      -3.714856     -7.052301      8.084779
  H      -2.483880     -4.245014     11.084073
  H      -2.248004     -2.486031      9.330966
  H      -2.102167     -1.812936      7.182519
  N      -5.512630     -3.699741      5.896379
  H      -6.077865     -2.850353      5.868658
  H      -5.563333     -4.169894      6.801597
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.872048105484
  N      -2.633472     -3.529284      3.052705
  C      -1.606244     -4.552930      2.810667
  C      -1.996061     -5.861688      3.469280
  N      -3.467613     -5.968928      3.462190
  C      -4.025760     -6.034685      2.089487
  C      -5.501811     -5.705546      2.175438
  N      -5.664993     -4.716890      3.240806
  Mo     -4.213381     -4.049964      4.449786
  N      -3.583886     -5.387497      5.989422
  C      -3.670877     -6.831495      5.736894
  C      -3.958575     -7.095504      4.273772
  H      -4.474706     -7.298334      6.330074
  H      -2.728992     -7.311828      6.052751
  H      -5.037100     -7.181304      4.102030
  H      -3.485224     -8.034893      3.940675
  H      -5.854242     -5.319399      1.202944
  H      -6.123696     -6.594636      2.393331
  H      -3.514291     -5.280634      1.483817
  H      -3.843699     -7.028834      1.649066
  H      -0.627793     -4.232808      3.206093
  H      -1.469562     -4.697819      1.724440
  H      -1.673274     -5.881544      4.516161
  H      -1.544318     -6.722063      2.946063
  C      -2.355009     -2.322422      2.485652
  C      -1.174709     -2.102108      1.731217
  C      -0.896561     -0.891368      1.094055
  C       0.380361     -0.794393      0.372743
  O       1.200695     -1.705566      0.254551
  C       0.725057      0.525032     -0.321445
  O       0.094006      1.101566     -1.155643
  F       1.954849      0.975142      0.068982
  C      -1.798952      0.200982      1.190648
  C      -2.939108      0.037467      1.934817
  C      -3.248368     -1.184305      2.601263
  C      -4.434708     -1.187911      3.347072
  O      -4.929498     -2.149538      4.034150
  C      -7.007577     -4.273123      3.382299
  C      -7.813452     -4.897016      4.338711
  C      -9.136704     -4.482159      4.540259
  C     -10.027562     -5.123689      5.528441
  O     -11.217498     -4.858253      5.654871
  C      -9.425066     -6.168573      6.481662
  O      -8.337983     -6.170564      6.980993
  F     -10.309669     -7.170716      6.723738
  C      -9.663827     -3.425085      3.763489
  C      -8.873245     -2.811017      2.812110
  C      -7.540746     -3.224447      2.603341
  C      -6.717845     -2.548844      1.580036
  O      -7.119770     -1.638093      0.868842
  C      -3.312688     -5.064843      7.297171
  C      -3.375829     -6.044538      8.320069
  C      -3.089975     -5.760524      9.660300
  C      -3.142291     -6.766909     10.738614
  O      -2.913487     -6.482954     11.918998
  C      -3.519769     -8.211557     10.410731
  O      -4.018765     -8.680573      9.423832
  F      -3.259108     -9.019591     11.478530
  C      -2.701976     -4.445034     10.034943
  C      -2.596972     -3.481186      9.065414
  C      -2.887182     -3.742185      7.698432
  C      -2.622359     -2.701279      6.780906
  O      -2.850965     -2.713850      5.538748
  H      -0.425726     -2.881272      1.618027
  H      -1.595740      1.142600      0.684661
  H      -3.650670      0.859737      2.034439
  H      -5.035279     -0.265540      3.347552
  H      -7.379021     -5.695908      4.935874
  H     -10.694182     -3.112651      3.933519
  H      -9.257509     -1.992779      2.200902
  H      -5.710250     -2.994307      1.414402
  H      -3.683214     -7.054965      8.080315
  H      -2.478549     -4.237154     11.080059
  H      -2.273391     -2.471624      9.329837
  H      -2.140374     -1.792815      7.185720
  N      -5.523042     -3.701996      5.890203
  H      -6.092150     -2.855256      5.860632
  H      -5.576061     -4.171486      6.789040
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.872898786968
  N      -2.635687     -3.531513      3.052859
  C      -1.609240     -4.556202      2.810041
  C      -1.998571     -5.864490      3.469647
  N      -3.470012     -5.970998      3.462252
  C      -4.025245     -6.039001      2.089135
  C      -5.499956     -5.706880      2.171406
  N      -5.663734     -4.719834      3.237714
  Mo     -4.214023     -4.051209      4.449701
  N      -3.583100     -5.387057      5.989535
  C      -3.674885     -6.830852      5.738039
  C      -3.963171     -7.095717      4.275081
  H      -4.481081     -7.293039      6.331533
  H      -2.735245     -7.315009      6.054327
  H      -5.042280     -7.177707      4.104430
  H      -3.493308     -8.036684      3.941773
  H      -5.848844     -5.318367      1.198578
  H      -6.124455     -6.594893      2.386244
  H      -3.511109     -5.287535      1.482280
  H      -3.843927     -7.034687      1.652050
  H      -0.630455     -4.236394      3.205092
  H      -1.472998     -4.700769      1.723653
  H      -1.676563     -5.882403      4.516787
  H      -1.547012     -6.725576      2.947600
  C      -2.355712     -2.324001      2.487476
  C      -1.175544     -2.103847      1.733074
  C      -0.895875     -0.891902      1.098736
  C       0.381761     -0.792239      0.379676
  O       1.199709     -1.704525      0.253093
  C       0.715045      0.524783     -0.323490
  O       0.074269      1.095035     -1.154472
  F       1.958010      0.965227      0.034273
  C      -1.796774      0.201000      1.197045
  C      -2.937978      0.037283      1.939675
  C      -3.249086     -1.185616      2.603077
  C      -4.437735     -1.189721      3.345769
  O      -4.933568     -2.151617      4.031467
  C      -7.006882     -4.277904      3.376839
  C      -7.816399     -4.908081      4.326882
  C      -9.141060     -4.495428      4.525445
  C     -10.037800     -5.145917      5.502590
  O     -11.226440     -4.874838      5.628798
  C      -9.436716     -6.183538      6.464416
  O      -8.367759     -6.159558      7.000921
  F     -10.338015     -7.160962      6.743753
  C      -9.664939     -3.433551      3.753020
  C      -8.870468     -2.812340      2.809986
  C      -7.536936     -3.224070      2.603539
  C      -6.709166     -2.539212      1.590249
  O      -7.088514     -1.586751      0.922638
  C      -3.309872     -5.064190      7.296977
  C      -3.373602     -6.042037      8.321799
  C      -3.088463     -5.755564      9.661699
  C      -3.146412     -6.759291     10.742117
  O      -2.908874     -6.476437     11.920978
  C      -3.513049     -8.206571     10.414079
  O      -4.003022     -8.679600      9.424490
  F      -3.232790     -9.016092     11.475725
  C      -2.698494     -4.440056     10.034052
  C      -2.592125     -3.478340      9.062618
  C      -2.883812     -3.741241      7.696382
  C      -2.618130     -2.702317      6.776951
  O      -2.849509     -2.715410      5.535367
  H      -0.427409     -2.883618      1.618653
  H      -1.591514      1.144216      0.693980
  H      -3.648628      0.860179      2.040547
  H      -5.038306     -0.267310      3.346058
  H      -7.383706     -5.710316      4.920421
  H     -10.696379     -3.122907      3.920032
  H      -9.252176     -1.989472      2.203431
  H      -5.681274     -2.949046      1.460506
  H      -3.681677     -7.052678      8.084686
  H      -2.476182     -4.230252     11.079017
  H      -2.266732     -2.468756      9.324726
  H      -2.132348     -1.794757      7.179184
  N      -5.523136     -3.702955      5.890550
  H      -6.090622     -2.855079      5.862005
  H      -5.571267     -4.168946      6.795357
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.872972464784
  N      -2.641454     -3.533192      3.059877
  C      -1.615840     -4.558991      2.817706
  C      -2.007085     -5.867194      3.476678
  N      -3.479119     -5.970431      3.468650
  C      -4.030689     -6.041622      2.094456
  C      -5.503996     -5.701823      2.170102
  N      -5.668090     -4.718027      3.239281
  Mo     -4.219055     -4.050050      4.454279
  N      -3.583733     -5.382691      5.994207
  C      -3.687674     -6.826080      5.746237
  C      -3.976391     -7.092285      4.283383
  H      -4.499346     -7.277624      6.340635
  H      -2.753102     -7.318310      6.064737
  H      -5.056069     -7.169054      4.113466
  H      -3.511083     -8.035634      3.950702
  H      -5.845605     -5.307162      1.197188
  H      -6.134254     -6.587348      2.378048
  H      -3.510710     -5.296238      1.484975
  H      -3.852495     -7.040457      1.663478
  H      -0.637216     -4.240301      3.214257
  H      -1.478172     -4.702856      1.731396
  H      -1.685545     -5.885641      4.523883
  H      -1.557571     -6.728858      2.954023
  C      -2.359815     -2.326253      2.493566
  C      -1.180032     -2.109257      1.738105
  C      -0.898190     -0.898729      1.101533
  C       0.377776     -0.806136      0.377771
  O       1.205589     -1.713155      0.280184
  C       0.716302      0.508916     -0.326485
  O       0.075884      1.083283     -1.154938
  F       1.965015      0.939539      0.022936
  C      -1.796141      0.196314      1.201296
  C      -2.937473      0.035346      1.944461
  C      -3.251698     -1.186781      2.607727
  C      -4.442290     -1.189343      3.347654
  O      -4.941488     -2.150920      4.030978
  C      -7.010741     -4.273974      3.374174
  C      -7.827694     -4.909976      4.314342
  C      -9.154302     -4.499088      4.504207
  C     -10.060204     -5.160438      5.465110
  O     -11.248913     -4.887913      5.586418
  C      -9.465979     -6.201849      6.426936
  O      -8.406343     -6.173730      6.981004
  F     -10.365518     -7.187075      6.686242
  C      -9.671253     -3.430735      3.736165
  C      -8.868755     -2.802113      2.805041
  C      -7.534138     -3.213676      2.605576
  C      -6.697413     -2.520280      1.605393
  O      -7.067958     -1.555789      0.950342
  C      -3.304152     -5.060007      7.299833
  C      -3.356697     -6.039118      8.324282
  C      -3.065742     -5.752178      9.662917
  C      -3.114144     -6.756239     10.743839
  O      -2.867832     -6.472294     11.920574
  C      -3.455562     -8.210237     10.416179
  O      -3.940172     -8.692115      9.428184
  F      -3.171739     -9.012229     11.482387
  C      -2.680227     -4.434954     10.034213
  C      -2.582870     -3.472532      9.062606
  C      -2.881017     -3.735791      7.697843
  C      -2.623389     -2.695310      6.777887
  O      -2.860263     -2.707617      5.537300
  H      -0.434068     -2.891019      1.622902
  H      -1.589397      1.139265      0.698437
  H      -3.646160      0.859923      2.045370
  H      -5.041448     -0.265953      3.347000
  H      -7.400101     -5.717168      4.905083
  H     -10.704217     -3.121499      3.896290
  H      -9.244861     -1.973848      2.202386
  H      -5.668748     -2.929297      1.479604
  H      -3.658547     -7.051823      8.088522
  H      -2.453752     -4.224759     11.078179
  H      -2.259611     -2.461813      9.322963
  H      -2.138835     -1.786289      7.178332
  N      -5.529875     -3.703075      5.894454
  H      -6.096472     -2.854480      5.865467
  H      -5.569016     -4.159815      6.806202
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873075577460
  N      -2.648886     -3.536517      3.066652
  C      -1.627253     -4.565585      2.820372
  C      -2.021305     -5.873075      3.478715
  N      -3.494287     -5.971838      3.471402
  C      -4.042698     -6.048445      2.096357
  C      -5.514814     -5.703479      2.166643
  N      -5.677649     -4.717226      3.233556
  Mo     -4.229598     -4.050076      4.453079
  N      -3.587699     -5.376777      5.995783
  C      -3.697005     -6.820482      5.751195
  C      -3.995721     -7.088719      4.290883
  H      -4.505987     -7.266822      6.353203
  H      -2.761956     -7.315711      6.063471
  H      -5.077045     -7.156739      4.127272
  H      -3.539458     -8.036157      3.957488
  H      -5.852221     -5.308700      1.192299
  H      -6.148833     -6.586417      2.374167
  H      -3.518491     -5.308465      1.483810
  H      -3.865810     -7.050316      1.672082
  H      -0.646774     -4.251471      3.215937
  H      -1.491821     -4.707095      1.733502
  H      -1.698850     -5.891820      4.525504
  H      -1.574922     -6.735841      2.955403
  C      -2.360591     -2.327747      2.506000
  C      -1.178312     -2.112948      1.754773
  C      -0.886960     -0.900750      1.124837
  C       0.392541     -0.816946      0.404494
  O       1.214169     -1.730733      0.316582
  C       0.735119      0.489611     -0.313995
  O       0.061684      1.101187     -1.088510
  F       2.011646      0.882155     -0.028384
  C      -1.778956      0.198719      1.229935
  C      -2.923958      0.039044      1.967896
  C      -3.248335     -1.185524      2.621619
  C      -4.446175     -1.188211      3.349766
  O      -4.955861     -2.152398      4.021388
  C      -7.020366     -4.272694      3.365414
  C      -7.840125     -4.908962      4.303099
  C      -9.167676     -4.498830      4.488298
  C     -10.077557     -5.162995      5.443260
  O     -11.266290     -4.889617      5.561905
  C      -9.487917     -6.209378      6.402334
  O      -8.432651     -6.182817      6.964442
  F     -10.390751     -7.193740      6.654564
  C      -9.682020     -3.429681      3.719639
  C      -8.876822     -2.800661      2.791199
  C      -7.542001     -3.212974      2.594993
  C      -6.704193     -2.522722      1.593649
  O      -7.070124     -1.552336      0.944821
  C      -3.299813     -5.053175      7.298606
  C      -3.335119     -6.033901      8.322889
  C      -3.038034     -5.744987      9.659599
  C      -3.071424     -6.749573     10.741208
  O      -2.834416     -6.459634     11.918176
  C      -3.388679     -8.209917     10.415300
  O      -3.826498     -8.706975      9.412976
  F      -3.081545     -9.006735     11.478587
  C      -2.664646     -4.424053     10.030159
  C      -2.582203     -3.460423      9.058442
  C      -2.885903     -3.725803      7.695323
  C      -2.640933     -2.682441      6.774933
  O      -2.881907     -2.694804      5.535455
  H      -0.436911     -2.898475      1.636203
  H      -1.565908      1.143880      0.734626
  H      -3.628580      0.866855      2.070778
  H      -5.042959     -0.263307      3.347344
  H      -7.413866     -5.715753      4.895520
  H     -10.715736     -3.121092      3.876100
  H      -9.251221     -1.972557      2.187297
  H      -5.677057     -2.934810      1.466397
  H      -3.626152     -7.050163      8.089166
  H      -2.434768     -4.212161     11.072998
  H      -2.266477     -2.446872      9.316976
  H      -2.162401     -1.769779      7.174479
  N      -5.543572     -3.705137      5.891391
  H      -6.108120     -2.855004      5.862462
  H      -5.572567     -4.151432      6.810435
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873164547558
  N      -2.653357     -3.536466      3.076164
  C      -1.636523     -4.569236      2.823018
  C      -2.035910     -5.878077      3.474932
  N      -3.510499     -5.969270      3.467265
  C      -4.053559     -6.051793      2.090611
  C      -5.524252     -5.698396      2.152780
  N      -5.685546     -4.709228      3.217051
  Mo     -4.238532     -4.047523      4.446387
  N      -3.587145     -5.367449      5.991129
  C      -3.702681     -6.811639      5.748108
  C      -4.019483     -7.079425      4.291911
  H      -4.504738     -7.253614      6.362271
  H      -2.765294     -7.310620      6.047150
  H      -5.103471     -7.131322      4.138962
  H      -3.579294     -8.033086      3.954931
  H      -5.854878     -5.302483      1.176473
  H      -6.164020     -6.577529      2.358862
  H      -3.521729     -5.320039      1.474576
  H      -3.879120     -7.057960      1.675771
  H      -0.654240     -4.263573      3.220607
  H      -1.502061     -4.703143      1.735184
  H      -1.712860     -5.901572      4.521159
  H      -1.593997     -6.740500      2.947574
  C      -2.355554     -2.323561      2.525709
  C      -1.168004     -2.108854      1.784815
  C      -0.862962     -0.893172      1.166438
  C       0.423826     -0.820408      0.455002
  O       1.221705     -1.754470      0.357030
  C       0.757530      0.463983     -0.307375
  O       0.049937      1.094288     -1.036213
  F       2.074845      0.789060     -0.157788
  C      -1.749530      0.210238      1.276508
  C      -2.901352      0.049731      2.003967
  C      -3.239666     -1.179095      2.642301
  C      -4.448682     -1.183660      3.351575
  O      -4.971761     -2.151889      4.007001
  C      -7.030363     -4.272444      3.353525
  C      -7.842681     -4.911766      4.295906
  C      -9.170605     -4.506582      4.488861
  C     -10.071614     -5.174256      5.449605
  O     -11.260591     -4.906758      5.576672
  C      -9.476211     -6.233253      6.391757
  O      -8.422682     -6.209359      6.956731
  F     -10.371966     -7.229583      6.621471
  C      -9.693591     -3.439657      3.722975
  C      -8.896774     -2.808798      2.788667
  C      -7.561914     -3.216971      2.584177
  C      -6.736244     -2.530903      1.570159
  O      -7.104307     -1.552654      0.934506
  C      -3.290610     -5.044136      7.291331
  C      -3.309589     -6.027110      8.314805
  C      -3.008925     -5.736868      9.650073
  C      -3.034046     -6.742105     10.732076
  O      -2.824087     -6.445011     11.912105
  C      -3.338291     -8.205986     10.406363
  O      -3.746876     -8.711740      9.395796
  F      -3.119264     -8.985901     11.502869
  C      -2.648757     -4.412732     10.021975
  C      -2.581483     -3.446910      9.051280
  C      -2.889840     -3.713206      7.689368
  C      -2.663377     -2.663273      6.771200
  O      -2.911383     -2.671575      5.533700
  H      -0.430397     -2.897368      1.663529
  H      -1.527742      1.159698      0.794280
  H      -3.601631      0.881020      2.108949
  H      -5.043968     -0.257889      3.344983
  H      -7.408485     -5.714168      4.888698
  H     -10.727623     -3.135085      3.885370
  H      -9.278267     -1.983446      2.185409
  H      -5.710863     -2.943470      1.432012
  H      -3.588541     -7.047163      8.082938
  H      -2.417882     -4.199791     11.064359
  H      -2.275695     -2.430208      9.309433
  H      -2.193521     -1.746649      7.172211
  N      -5.559092     -3.710221      5.881880
  H      -6.121183     -2.858107      5.855210
  H      -5.575165     -4.143812      6.807560
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873318378858
  N      -2.657352     -3.540657      3.075864
  C      -1.638513     -4.571909      2.824801
  C      -2.035475     -5.879849      3.480298
  N      -3.509566     -5.973595      3.473145
  C      -4.054067     -6.056977      2.096856
  C      -5.525462     -5.706340      2.159973
  N      -5.687004     -4.714535      3.221746
  Mo     -4.241557     -4.050863      4.450024
  N      -3.586433     -5.369219      5.996700
  C      -3.698461     -6.814060      5.754652
  C      -4.017101     -7.083119      4.299310
  H      -4.497977     -7.259025      6.369793
  H      -2.758873     -7.309926      6.052278
  H      -5.101181     -7.135849      4.147494
  H      -3.576847     -8.037168      3.963318
  H      -5.858146     -5.313974      1.182990
  H      -6.163291     -6.586157      2.369220
  H      -3.524617     -5.323193      1.481173
  H      -3.877637     -7.062328      1.680829
  H      -0.656583     -4.262824      3.220771
  H      -1.504650     -4.708683      1.737176
  H      -1.711778     -5.900349      4.526397
  H      -1.592196     -6.742940      2.955091
  C      -2.363613     -2.328652      2.521417
  C      -1.178396     -2.113295      1.776667
  C      -0.876448     -0.898081      1.155790
  C       0.410023     -0.825189      0.443648
  O       1.215992     -1.753958      0.359917
  C       0.755641      0.466511     -0.299832
  O       0.042257      1.135302     -0.988107
  F       2.084698      0.753175     -0.184014
  C      -1.763810      0.204622      1.267745
  C      -2.914065      0.042929      1.997272
  C      -3.249659     -1.185578      2.637851
  C      -4.456574     -1.190098      3.350636
  O      -4.977316     -2.157334      4.009732
  C      -7.029921     -4.270560      3.354022
  C      -7.851407     -4.911517      4.287025
  C      -9.178428     -4.500500      4.474288
  C     -10.090468     -5.169071      5.424527
  O     -11.278596     -4.894161      5.544194
  C      -9.509883     -6.239152      6.363772
  O      -8.457832     -6.230747      6.932289
  F     -10.414130     -7.231125      6.578730
  C      -9.690666     -3.425886      3.711754
  C      -8.883724     -2.791757      2.788223
  C      -7.549296     -3.204661      2.590723
  C      -6.708980     -2.508486      1.595397
  O      -7.072303     -1.532224      0.953838
  C      -3.288228     -5.043865      7.295988
  C      -3.303311     -6.025824      8.320713
  C      -3.000870     -5.733324      9.654818
  C      -3.021481     -6.738519     10.736890
  O      -2.802949     -6.442846     11.915679
  C      -3.311593     -8.204367     10.408282
  O      -3.710320     -8.711713      9.394649
  F      -3.071247     -8.986740     11.498602
  C      -2.643043     -4.408177     10.025056
  C      -2.578826     -3.443215      9.053188
  C      -2.888380     -3.711903      7.692040
  C      -2.663071     -2.663603      6.771526
  O      -2.912021     -2.675307      5.534289
  H      -0.440166     -2.901125      1.654969
  H      -1.543806      1.154001      0.784544
  H      -3.614867      0.873726      2.103098
  H      -5.051921     -0.264294      3.345248
  H      -7.425811     -5.721106      4.875934
  H     -10.724027     -3.116667      3.869700
  H      -9.256096     -1.958596      2.189989
  H      -5.685160     -2.926558      1.460330
  H      -3.580864     -7.046676      8.090346
  H      -2.410853     -4.193796     11.066863
  H      -2.274394     -2.425723      9.309886
  H      -2.193181     -1.745939      7.170187
  N      -5.559334     -3.713400      5.887686
  H      -6.129307     -2.866711      5.857162
  H      -5.572184     -4.142648      6.811552
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873326499962
  N      -2.652885     -3.534305      3.084660
  C      -1.629220     -4.561741      2.838993
  C      -2.027910     -5.873879      3.486213
  N      -3.502016     -5.967050      3.473737
  C      -4.041069     -6.049638      2.095489
  C      -5.511886     -5.690895      2.150400
  N      -5.678043     -4.707649      3.219219
  Mo     -4.235560     -4.047969      4.454757
  N      -3.582901     -5.370237      5.996604
  C      -3.705811     -6.813766      5.752990
  C      -4.014228     -7.078493      4.294621
  H      -4.514930     -7.252044      6.360225
  H      -2.772980     -7.316921      6.059273
  H      -5.097530     -7.129142      4.136056
  H      -3.573238     -8.032165      3.958637
  H      -5.833814     -5.286845      1.174574
  H      -6.155290     -6.569641      2.345965
  H      -3.503641     -5.322860      1.478427
  H      -3.869368     -7.057953      1.684857
  H      -0.651104     -4.251248      3.243477
  H      -1.486738     -4.695288      1.752139
  H      -1.707650     -5.901852      4.533098
  H      -1.583361     -6.733238      2.956023
  C      -2.363668     -2.323629      2.524439
  C      -1.179404     -2.108308      1.778090
  C      -0.884001     -0.896795      1.146258
  C       0.396986     -0.828079      0.423468
  O       1.217298     -1.746655      0.369114
  C       0.734467      0.455995     -0.336674
  O       0.034721      1.084247     -1.075029
  F       2.044516      0.797161     -0.157521
  C      -1.775719      0.202785      1.252021
  C      -2.922758      0.042481      1.986757
  C      -3.252590     -1.182749      2.636471
  C      -4.455910     -1.186654      3.355175
  O      -4.972982     -2.152130      4.019264
  C      -7.021921     -4.267494      3.353156
  C      -7.838383     -4.906583      4.292139
  C      -9.165944     -4.498642      4.482076
  C     -10.069338     -5.164933      5.441400
  O     -11.255175     -4.888661      5.576061
  C      -9.476269     -6.222796      6.388083
  O      -8.430455     -6.189990      6.966436
  F     -10.359373     -7.236520      6.591797
  C      -9.684934     -3.429628      3.716733
  C      -8.883521     -2.798148      2.786310
  C      -7.548885     -3.208257      2.585687
  C      -6.715907     -2.518306      1.579210
  O      -7.085663     -1.548563      0.931613
  C      -3.290531     -5.048715      7.298761
  C      -3.317180     -6.032091      8.321201
  C      -3.016180     -5.745019      9.657122
  C      -3.051658     -6.751689     10.737135
  O      -2.827426     -6.461714     11.916325
  C      -3.357342     -8.214040     10.404239
  O      -3.742222     -8.716990      9.383152
  F      -3.137099     -9.000030     11.496214
  C      -2.645672     -4.424137     10.030210
  C      -2.571818     -3.457590      9.060628
  C      -2.882720     -3.720224      7.698570
  C      -2.656783     -2.668953      6.782118
  O      -2.911764     -2.673685      5.545822
  H      -0.436277     -2.892399      1.661935
  H      -1.560732      1.149839      0.761495
  H      -3.625602      0.871935      2.089855
  H      -5.051617     -0.260929      3.350001
  H      -7.408011     -5.711685      4.884024
  H     -10.718768     -3.123051      3.876871
  H      -9.261157     -1.970287      2.184037
  H      -5.696329     -2.942688      1.432734
  H      -3.601194     -7.050410      8.087761
  H      -2.412691     -4.214392     11.072808
  H      -2.259775     -2.443076      9.319997
  H      -2.182539     -1.754428      7.182704
  N      -5.558580     -3.717223      5.889970
  H      -6.127089     -2.869462      5.859245
  H      -5.564244     -4.139148      6.818716
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873395109581
  N      -2.658786     -3.536565      3.084723
  C      -1.636491     -4.563946      2.833513
  C      -2.031679     -5.875288      3.483882
  N      -3.505569     -5.971166      3.474863
  C      -4.046978     -6.056526      2.097474
  C      -5.518308     -5.703019      2.155208
  N      -5.683168     -4.714537      3.218937
  Mo     -4.242275     -4.051703      4.454727
  N      -3.583785     -5.371214      5.998609
  C      -3.696302     -6.815632      5.754911
  C      -4.014428     -7.081450      4.299311
  H      -4.495668     -7.262532      6.368720
  H      -2.756180     -7.310576      6.052366
  H      -5.098630     -7.131215      4.147035
  H      -3.576092     -8.036056      3.962302
  H      -5.845057     -5.305639      1.178255
  H      -6.157957     -6.582933      2.357877
  H      -3.513576     -5.327556      1.479540
  H      -3.872194     -7.064194      1.686506
  H      -0.656133     -4.253469      3.232269
  H      -1.500058     -4.697856      1.745927
  H      -1.708339     -5.900629      4.529885
  H      -1.586586     -6.734889      2.954466
  C      -2.369100     -2.323978      2.528675
  C      -1.185356     -2.106750      1.782150
  C      -0.887245     -0.892562      1.156533
  C       0.396433     -0.824596      0.437440
  O       1.210745     -1.748461      0.378963
  C       0.741408      0.460604     -0.317072
  O       0.020691      1.144870     -0.982697
  F       2.076649      0.730210     -0.233724
  C      -1.776690      0.208493      1.269929
  C      -2.923887      0.045713      2.003777
  C      -3.256494     -1.182626      2.646227
  C      -4.462066     -1.189068      3.360744
  O      -4.983748     -2.157641      4.016675
  C      -7.026103     -4.269674      3.348430
  C      -7.848114     -4.903449      4.285836
  C      -9.175262     -4.490835      4.468965
  C     -10.085280     -5.149525      5.427299
  O     -11.270988     -4.868742      5.554443
  C      -9.502335     -6.211246      6.375464
  O      -8.453980     -6.189973      6.949841
  F     -10.397905     -7.212091      6.586961
  C      -9.687974     -3.422837      3.698009
  C      -8.881118     -2.797126      2.768344
  C      -7.547040     -3.211770      2.574740
  C      -6.708538     -2.528477      1.568335
  O      -7.073073     -1.560097      0.915924
  C      -3.288026     -5.048331      7.299432
  C      -3.306207     -6.031904      8.322286
  C      -3.000277     -5.743249      9.656741
  C      -3.025157     -6.749061     10.738429
  O      -2.805610     -6.453854     11.917048
  C      -3.319676     -8.214895     10.410571
  O      -3.697942     -8.725058      9.390706
  F      -3.104935     -8.993333     11.508965
  C      -2.635108     -4.420488     10.028196
  C      -2.569145     -3.453831      9.058218
  C      -2.883324     -3.718508      7.697439
  C      -2.661584     -2.667798      6.779135
  O      -2.917968     -2.675346      5.543474
  H      -0.444114     -2.891831      1.660958
  H      -1.560403      1.157346      0.784571
  H      -3.625326      0.875808      2.110983
  H      -5.056527     -0.262548      3.358219
  H      -7.422724     -5.708402      4.881446
  H     -10.721454     -3.112716      3.853181
  H      -9.254075     -1.970615      2.161362
  H      -5.686987     -2.951794      1.433267
  H      -3.586770     -7.051304      8.089837
  H      -2.398882     -4.209358     11.069762
  H      -2.260306     -2.438044      9.316282
  H      -2.188902     -1.751629      7.177899
  N      -5.562854     -3.721921      5.891699
  H      -6.131015     -2.873894      5.861447
  H      -5.563077     -4.141167      6.823545
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873399090406
  N      -2.657817     -3.535224      3.090344
  C      -1.632224     -4.560284      2.843504
  C      -2.027813     -5.873401      3.490953
  N      -3.501705     -5.969005      3.479719
  C      -4.040621     -6.054056      2.101250
  C      -5.511544     -5.695858      2.154490
  N      -5.678274     -4.711010      3.221336
  Mo     -4.238893     -4.050460      4.460386
  N      -3.578006     -5.370341      6.002875
  C      -3.695947     -6.814442      5.759411
  C      -4.013314     -7.078757      4.303264
  H      -4.498039     -7.258645      6.371618
  H      -2.757984     -7.312474      6.058589
  H      -5.097622     -7.125121      4.150282
  H      -3.577590     -8.034465      3.965996
  H      -5.832939     -5.293697      1.177689
  H      -6.154140     -6.574918      2.351219
  H      -3.502920     -5.328481      1.483012
  H      -3.868368     -7.063154      1.692710
  H      -0.654209     -4.247805      3.246575
  H      -1.490963     -4.693632      1.756501
  H      -1.705688     -5.901717      4.537198
  H      -1.582171     -6.731507      2.959566
  C      -2.371998     -2.323704      2.529461
  C      -1.189239     -2.105810      1.781895
  C      -0.894804     -0.893379      1.150471
  C       0.389475     -0.826850      0.431412
  O       1.198048     -1.755888      0.369898
  C       0.719669      0.444883     -0.351799
  O      -0.012540      1.119612     -1.015110
  F       2.057360      0.711509     -0.303582
  C      -1.788544      0.204795      1.259038
  C      -2.934232      0.041681      1.995142
  C      -3.262592     -1.184621      2.643524
  C      -4.465782     -1.190531      3.362074
  O      -4.983477     -2.156871      4.024419
  C      -7.020705     -4.265191      3.351184
  C      -7.847256     -4.907264      4.279054
  C      -9.174681     -4.495233      4.460580
  C     -10.087590     -5.162966      5.409685
  O     -11.273683     -4.884918      5.536878
  C      -9.510353     -6.243478      6.340462
  O      -8.472728     -6.225232      6.933658
  F     -10.401092     -7.255868      6.514198
  C      -9.683696     -3.419340      3.698347
  C      -8.871765     -2.783820      2.779725
  C      -7.536809     -3.196670      2.588852
  C      -6.689201     -2.495088      1.602454
  O      -7.050390     -1.518887      0.960233
  C      -3.282252     -5.048188      7.303948
  C      -3.305227     -6.031401      8.326776
  C      -2.997548     -5.744326      9.661171
  C      -3.030777     -6.749483     10.743246
  O      -2.810450     -6.455236     11.921970
  C      -3.341218     -8.212456     10.415916
  O      -3.706422     -8.721908      9.390847
  F      -3.163050     -8.988296     11.522532
  C      -2.624821     -4.423564     10.032191
  C      -2.555537     -3.456919      9.062281
  C      -2.873086     -3.719727      7.701935
  C      -2.653266     -2.668098      6.784046
  O      -2.916400     -2.673281      5.549773
  H      -0.444338     -2.888081      1.665001
  H      -1.575517      1.152340      0.769977
  H      -3.637440      0.870580      2.100390
  H      -5.061030     -0.264445      3.358928
  H      -7.425429     -5.719227      4.867768
  H     -10.717500     -3.109740      3.852553
  H      -9.240585     -1.949008      2.181604
  H      -5.662986     -2.909884      1.476247
  H      -3.590354     -7.049585      8.094452
  H      -2.386779     -4.213754     11.073635
  H      -2.242341     -2.442430      9.320259
  H      -2.177181     -1.753199      7.181674
  N      -5.559656     -3.723523      5.898431
  H      -6.130290     -2.877162      5.865658
  H      -5.550109     -4.130367      6.832767
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873455624837
  N      -2.658569     -3.534195      3.089884
  C      -1.631073     -4.557403      2.843437
  C      -2.024772     -5.871746      3.489765
  N      -3.498264     -5.969986      3.477594
  C      -4.036910     -6.054951      2.099156
  C      -5.508358     -5.698991      2.152640
  N      -5.676674     -4.713660      3.218695
  Mo     -4.239381     -4.052793      4.459856
  N      -3.577727     -5.374066      6.001486
  C      -3.692903     -6.818065      5.756365
  C      -4.008949     -7.081019      4.299793
  H      -4.494567     -7.265326      6.366851
  H      -2.754042     -7.314244      6.055863
  H      -5.093147     -7.128150      4.146138
  H      -3.572325     -8.036147      3.961976
  H      -5.830295     -5.297822      1.175609
  H      -6.149526     -6.579002      2.349817
  H      -3.500192     -5.328478      1.481141
  H      -3.863518     -7.063706      1.690213
  H      -0.653929     -4.243176      3.247321
  H      -1.488694     -4.690207      1.756497
  H      -1.703155     -5.900585      4.536155
  H      -1.577184     -6.728589      2.957909
  C      -2.373992     -2.321670      2.530646
  C      -1.191858     -2.101672      1.782610
  C      -0.899145     -0.888292      1.152097
  C       0.384926     -0.819835      0.432628
  O       1.198318     -1.745207      0.377504
  C       0.717699      0.455832     -0.342520
  O      -0.016447      1.146925     -0.986797
  F       2.058921      0.706246     -0.312182
  C      -1.793690      0.209040      1.263104
  C      -2.938473      0.044027      2.000110
  C      -3.265293     -1.183366      2.647195
  C      -4.467899     -1.191144      3.366644
  O      -4.985146     -2.158919      4.027359
  C      -7.019323     -4.267856      3.346765
  C      -7.842978     -4.899904      4.284113
  C      -9.169883     -4.485850      4.465278
  C     -10.079572     -5.142152      5.425483
  O     -11.263906     -4.858947      5.556993
  C      -9.498501     -6.208649      6.370167
  O      -8.460109     -6.179493      6.961565
  F     -10.386694     -7.220363      6.559536
  C      -9.681789     -3.419166      3.692244
  C      -8.873310     -2.794825      2.762961
  C      -7.538969     -3.209535      2.572512
  C      -6.696924     -2.523070      1.570615
  O      -7.061963     -1.557055      0.915364
  C      -3.283341     -5.052651      7.303334
  C      -3.309038     -6.036014      8.325869
  C      -3.002180     -5.749864      9.660657
  C      -3.039419     -6.755184     10.742310
  O      -2.818704     -6.462371     11.921338
  C      -3.348401     -8.217873     10.412679
  O      -3.701694     -8.727454      9.383510
  F      -3.183569     -8.993370     11.521615
  C      -2.627471     -4.429892     10.032321
  C      -2.555823     -3.462982      9.062813
  C      -2.872853     -3.724843      7.702192
  C      -2.652243     -2.673010      6.784770
  O      -2.916856     -2.677561      5.550849
  H      -0.446115     -2.882916      1.664316
  H      -1.581780      1.157223      0.774711
  H      -3.642228      0.872263      2.107059
  H      -5.063570     -0.265308      3.365245
  H      -7.418896     -5.704487      4.881206
  H     -10.715267     -3.108248      3.846064
  H      -9.244937     -1.968379      2.155017
  H      -5.671546     -2.939987      1.444947
  H      -3.596201     -7.053497      8.092852
  H      -2.390075     -4.220801     11.074068
  H      -2.241488     -2.449025      9.321527
  H      -2.174610     -1.758883      7.182283
  N      -5.560112     -3.728476      5.898377
  H      -6.131207     -2.882383      5.865849
  H      -5.549206     -4.134767      6.832681
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873488459145
  N      -2.656400     -3.530575      3.091154
  C      -1.625946     -4.550564      2.845047
  C      -2.016651     -5.867272      3.488861
  N      -3.489770     -5.968903      3.476789
  C      -4.028776     -6.052509      2.098392
  C      -5.500550     -5.697096      2.152297
  N      -5.670645     -4.715749      3.221622
  Mo     -4.234089     -4.054691      4.463245
  N      -3.572236     -5.378838      6.001556
  C      -3.685610     -6.822338      5.754096
  C      -3.998214     -7.082818      4.296326
  H      -4.488145     -7.272726      6.361180
  H      -2.746587     -7.316875      6.055686
  H      -5.082030     -7.132503      4.140840
  H      -3.558713     -8.036281      3.957476
  H      -5.821596     -5.292476      1.176415
  H      -6.140994     -6.578364      2.345856
  H      -3.491876     -5.326448      1.480116
  H      -3.856319     -7.061295      1.689119
  H      -0.649998     -4.233978      3.249931
  H      -1.482200     -4.682618      1.758236
  H      -1.694620     -5.899065      4.535043
  H      -1.567171     -6.721393      2.954134
  C      -2.376773     -2.318044      2.529819
  C      -1.196830     -2.095440      1.778821
  C      -0.910661     -0.883052      1.143271
  C       0.371143     -0.812985      0.419342
  O       1.191564     -1.732741      0.374309
  C       0.699572      0.461103     -0.360051
  O      -0.036742      1.151150     -1.003015
  F       2.040518      0.714863     -0.332176
  C      -1.809202      0.211266      1.253646
  C      -2.950231      0.044675      1.995904
  C      -3.270563     -1.181995      2.647505
  C      -4.469389     -1.191728      3.372969
  O      -4.982123     -2.159854      4.036263
  C      -7.012958     -4.268960      3.348844
  C      -7.836562     -4.895950      4.289596
  C      -9.163344     -4.480657      4.468514
  C     -10.071327     -5.130897      5.434090
  O     -11.254333     -4.844968      5.569970
  C      -9.487898     -6.190876      6.385187
  O      -8.453872     -6.149831      6.983169
  F     -10.367875     -7.210364      6.570802
  C      -9.675980     -3.418628      3.689896
  C      -8.867719     -2.799659      2.756630
  C      -7.533448     -3.215094      2.568770
  C      -6.691537     -2.533364      1.562965
  O      -7.059278     -1.574750      0.898654
  C      -3.281384     -5.058963      7.305105
  C      -3.317028     -6.041942      8.327208
  C      -3.011026     -5.758528      9.663016
  C      -3.062525     -6.762080     10.745497
  O      -2.844929     -6.469483     11.925247
  C      -3.390512     -8.221156     10.417464
  O      -3.721580     -8.732502      9.381808
  F      -3.271995     -8.991027     11.536270
  C      -2.625994     -4.441551     10.034862
  C      -2.546377     -3.474754      9.065902
  C      -2.864161     -3.733627      7.704889
  C      -2.641171     -2.681484      6.788683
  O      -2.909848     -2.683490      5.555552
  H      -0.447402     -2.873288      1.661371
  H      -1.602687      1.158141      0.760621
  H      -3.656281      0.870877      2.103415
  H      -5.065881     -0.266338      3.374702
  H      -7.412735     -5.697751      4.890561
  H     -10.709441     -3.107026      3.842314
  H      -9.239653     -1.977013      2.143786
  H      -5.664527     -2.947812      1.442787
  H      -3.612162     -7.056783      8.092863
  H      -2.388506     -4.234431     11.076986
  H      -2.226124     -2.462950      9.325735
  H      -2.159442     -1.769546      7.186121
  N      -5.553818     -3.733065      5.903237
  H      -6.120706     -2.884118      5.871259
  H      -5.536104     -4.134106      6.842242
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873524505709
  N      -2.653426     -3.524710      3.093354
  C      -1.616918     -4.539048      2.850891
  C      -2.003673     -5.860035      3.489523
  N      -3.476209     -5.966864      3.475582
  C      -4.014320     -6.047584      2.096749
  C      -5.486671     -5.692362      2.149913
  N      -5.660538     -4.717388      3.224596
  Mo     -4.225932     -4.057522      4.468288
  N      -3.563765     -5.386458      6.001446
  C      -3.677184     -6.829005      5.750338
  C      -3.982685     -7.085170      4.290080
  H      -4.483529     -7.282160      6.350325
  H      -2.739861     -7.323493      6.057168
  H      -5.065819     -7.137737      4.130635
  H      -3.539371     -8.036318      3.949655
  H      -5.805194     -5.282168      1.175563
  H      -6.126613     -6.575291      2.337030
  H      -3.476170     -5.321969      1.479111
  H      -3.843242     -7.056272      1.686595
  H      -0.644363     -4.217763      3.260352
  H      -1.467584     -4.669543      1.764671
  H      -1.682524     -5.896960      4.535802
  H      -1.550641     -6.709661      2.950505
  C      -2.381329     -2.312084      2.529110
  C      -1.204356     -2.084899      1.774755
  C      -0.928006     -0.873752      1.132091
  C       0.352331     -0.800597      0.404680
  O       1.180013     -1.714590      0.371725
  C       0.670079      0.467803     -0.387853
  O      -0.075213      1.162499     -1.015701
  F       2.013144      0.712867     -0.391555
  C      -1.833752      0.215166      1.240447
  C      -2.969897      0.045335      1.989220
  C      -3.280046     -1.180204      2.647664
  C      -4.473025     -1.193094      3.382487
  O      -4.977189     -2.161358      4.051845
  C      -7.002426     -4.269794      3.350601
  C      -7.823675     -4.886783      4.300098
  C      -9.150014     -4.469999      4.477210
  C     -10.052220     -5.109673      5.454860
  O     -11.233547     -4.822312      5.598479
  C      -9.463733     -6.162773      6.411360
  O      -8.441033     -6.100564      7.026121
  F     -10.325890     -7.200140      6.579814
  C      -9.666365     -3.418032      3.687969
  C      -8.860785     -2.809406      2.745348
  C      -7.526466     -3.225136      2.560140
  C      -6.687069     -2.551449      1.545832
  O      -7.061529     -1.606584      0.866191
  C      -3.278075     -5.069167      7.307406
  C      -3.330403     -6.051479      8.328537
  C      -3.026665     -5.772843      9.666086
  C      -3.106438     -6.772770     10.749851
  O      -2.888718     -6.482212     11.930292
  C      -3.456510     -8.226882     10.421560
  O      -3.721881     -8.748384      9.371943
  F      -3.443074     -8.979921     11.557917
  C      -2.624196     -4.461181     10.038653
  C      -2.530604     -3.494557      9.070661
  C      -2.849676     -3.748055      7.708918
  C      -2.623250     -2.694989      6.794765
  O      -2.900042     -2.692269      5.563232
  H      -0.448712     -2.857127      1.659654
  H      -1.635160      1.160315      0.741170
  H      -3.679850      0.868152      2.097249
  H      -5.071824     -0.269088      3.388031
  H      -7.398089     -5.681514      4.909233
  H     -10.699764     -3.105728      3.839443
  H      -9.235075     -1.994570      2.123578
  H      -5.655576     -2.957547      1.436527
  H      -3.638013     -7.062009      8.091834
  H      -2.387558     -4.257394     11.081663
  H      -2.200180     -2.486542      9.332525
  H      -2.134038     -1.786947      7.191768
  N      -5.544374     -3.740545      5.910929
  H      -6.108114     -2.889474      5.876917
  H      -5.514892     -4.128190      6.855164
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873549543442
  N      -2.655302     -3.524771      3.093898
  C      -1.617557     -4.538524      2.853897
  C      -2.003778     -5.859419      3.493092
  N      -3.476277     -5.967295      3.478072
  C      -4.013630     -6.047377      2.098973
  C      -5.486012     -5.692267      2.151404
  N      -5.660981     -4.718766      3.227566
  Mo     -4.226595     -4.058089      4.470571
  N      -3.565477     -5.387200      6.003482
  C      -3.681359     -6.829522      5.752907
  C      -3.982224     -7.086530      4.291522
  H      -4.491382     -7.279719      6.350267
  H      -2.746703     -7.326433      6.063781
  H      -5.064825     -7.141750      4.129403
  H      -3.535968     -8.036569      3.951961
  H      -5.803849     -5.281000      1.177319
  H      -6.126359     -6.575226      2.336979
  H      -3.475441     -5.321032      1.482243
  H      -3.842147     -7.055650      1.687957
  H      -0.645983     -4.215658      3.264546
  H      -1.466336     -4.669712      1.767995
  H      -1.683765     -5.895221      4.539797
  H      -1.549766     -6.709186      2.955147
  C      -2.383551     -2.312506      2.529215
  C      -1.206367     -2.085087      1.775282
  C      -0.930568     -0.874032      1.132393
  C       0.350681     -0.799355      0.406775
  O       1.178746     -1.712900      0.373360
  C       0.665763      0.468079     -0.388594
  O      -0.081086      1.159272     -1.018402
  F       2.008378      0.715001     -0.393570
  C      -1.837288      0.214231      1.239295
  C      -2.973915      0.044082      1.987355
  C      -3.283208     -1.181200      2.646655
  C      -4.475718     -1.194269      3.382425
  O      -4.977437     -2.162035      4.054411
  C      -7.002613     -4.269744      3.350640
  C      -7.826408     -4.884796      4.299400
  C      -9.153132     -4.467464      4.472201
  C     -10.058337     -5.107383      5.446996
  O     -11.239763     -4.819216      5.587757
  C      -9.471660     -6.157124      6.407910
  O      -8.454813     -6.088570      7.031566
  F     -10.330083     -7.198621      6.570462
  C      -9.667058     -3.416294      3.680374
  C      -8.858708     -2.808868      2.739482
  C      -7.524010     -3.225306      2.558237
  C      -6.681178     -2.550693      1.547288
  O      -7.054580     -1.607215      0.865152
  C      -3.278614     -5.069998      7.309140
  C      -3.329635     -6.052469      8.330092
  C      -3.021637     -5.774747      9.666870
  C      -3.097152     -6.775772     10.749702
  O      -2.880976     -6.485465     11.930608
  C      -3.446047     -8.229551     10.420170
  O      -3.692473     -8.754062      9.367375
  F      -3.451882     -8.979762     11.558491
  C      -2.618305     -4.463149     10.039005
  C      -2.526426     -3.496296      9.071093
  C      -2.848012     -3.749314      7.709813
  C      -2.620811     -2.696961      6.795030
  O      -2.898527     -2.694408      5.563522
  H      -0.450451     -2.857228      1.661193
  H      -1.638881      1.159245      0.739668
  H      -3.684497      0.866440      2.094685
  H      -5.075737     -0.271059      3.387308
  H      -7.402556     -5.678744      4.910834
  H     -10.700802     -3.103516      3.828575
  H      -9.230826     -1.994137      2.116273
  H      -5.648112     -2.954106      1.443090
  H      -3.636245     -7.063393      8.093374
  H      -2.378800     -4.259896     11.081463
  H      -2.194171     -2.488719      9.332367
  H      -2.129516     -1.789599      7.190944
  N      -5.544423     -3.739337      5.913658
  H      -6.108601     -2.888610      5.877584
  H      -5.515238     -4.124410      6.857849
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873573095106
  N      -2.658906     -3.525334      3.094142
  C      -1.621122     -4.540004      2.857067
  C      -2.007477     -5.859379      3.498722
  N      -3.480192     -5.968079      3.482684
  C      -4.017216     -6.046921      2.103405
  C      -5.489806     -5.693292      2.156449
  N      -5.665432     -4.721449      3.234845
  Mo     -4.229340     -4.058372      4.473525
  N      -3.573367     -5.387035      6.006970
  C      -3.692412     -6.829176      5.757868
  C      -3.983952     -7.089346      4.294497
  H      -4.508567     -7.273562      6.351504
  H      -2.762461     -7.329974      6.076129
  H      -5.065196     -7.152496      4.126580
  H      -3.529453     -8.036233      3.957335
  H      -5.808597     -5.281462      1.183004
  H      -6.130164     -6.576352      2.341509
  H      -3.480446     -5.317947      1.488588
  H      -3.844202     -7.053830      1.689707
  H      -0.649989     -4.216255      3.268088
  H      -1.468654     -4.672901      1.771525
  H      -1.689269     -5.891863      4.546188
  H      -1.552643     -6.710565      2.963800
  C      -2.385573     -2.313891      2.529313
  C      -1.206509     -2.087019      1.778019
  C      -0.929321     -0.876192      1.135952
  C       0.354545     -0.799623      0.415388
  O       1.181487     -1.713712      0.378899
  C       0.667758      0.466204     -0.384454
  O      -0.078537      1.144425     -1.028555
  F       2.007808      0.725248     -0.375147
  C      -1.836685      0.211919      1.238915
  C      -2.975753      0.042112      1.983514
  C      -3.285795     -1.182657      2.643401
  C      -4.478913     -1.195639      3.378308
  O      -4.977239     -2.162520      4.054085
  C      -7.006461     -4.269345      3.352686
  C      -7.834916     -4.879919      4.300477
  C      -9.162029     -4.460838      4.465510
  C     -10.072450     -5.099837      5.436192
  O     -11.257024     -4.818467      5.563661
  C      -9.491459     -6.150182      6.398849
  O      -8.484015     -6.077303      7.036979
  F     -10.342839     -7.200604      6.541358
  C      -9.671304     -3.411614      3.668195
  C      -8.857759     -2.807122      2.730101
  C      -7.522530     -3.225445      2.556246
  C      -6.673393     -2.549932      1.551187
  O      -7.044159     -1.608389      0.864870
  C      -3.283897     -5.069512      7.311816
  C      -3.330611     -6.052345      8.332605
  C      -3.014416     -5.775664      9.667729
  C      -3.077130     -6.779156     10.748645
  O      -2.854506     -6.490507     11.929017
  C      -3.401384     -8.236874     10.414973
  O      -3.599352     -8.769960      9.356187
  F      -3.432466     -8.983474     11.555402
  C      -2.613666     -4.462924     10.039209
  C      -2.527286     -3.495537      9.071495
  C      -2.851657     -3.748747      7.710781
  C      -2.621840     -2.698235      6.794767
  O      -2.896678     -2.697043      5.562239
  H      -0.451245     -2.860135      1.666422
  H      -1.636937      1.156635      0.739305
  H      -3.687061      0.864128      2.088345
  H      -5.081382     -0.274068      3.380485
  H      -7.414312     -5.672079      4.916578
  H     -10.705448     -3.097404      3.810503
  H      -9.225472     -1.992568      2.104079
  H      -5.637719     -2.948825      1.456150
  H      -3.633335     -7.064604      8.096033
  H      -2.369803     -4.259837     11.080676
  H      -2.194467     -2.487867      9.331737
  H      -2.129361     -1.791204      7.189833
  N      -5.546259     -3.732317      5.916336
  H      -6.107905     -2.880130      5.876198
  H      -5.521457     -4.115527      6.860995
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873587009532
  N      -2.658279     -3.524626      3.094723
  C      -1.620327     -4.538977      2.856697
  C      -2.006170     -5.858729      3.497707
  N      -3.478954     -5.968041      3.481795
  C      -4.016313     -6.046524      2.102598
  C      -5.489271     -5.694086      2.156594
  N      -5.665012     -4.722755      3.235645
  Mo     -4.228272     -4.059536      4.473502
  N      -3.572448     -5.388315      6.006145
  C      -3.691082     -6.830472      5.756456
  C      -3.981575     -7.090469      4.292793
  H      -4.507268     -7.274816      6.350067
  H      -2.761221     -7.331303      6.074850
  H      -5.062550     -7.155668      4.123934
  H      -3.524937     -8.036253      3.955446
  H      -5.808958     -5.282001      1.183574
  H      -6.128909     -6.577635      2.341761
  H      -3.480413     -5.316682      1.488026
  H      -3.842469     -7.053020      1.688270
  H      -0.649051     -4.215552      3.267633
  H      -1.468244     -4.671023      1.771002
  H      -1.688037     -5.891475      4.545186
  H      -1.551061     -6.709543      2.962440
  C      -2.385494     -2.312816      2.530111
  C      -1.206603     -2.085206      1.778744
  C      -0.930226     -0.874414      1.136184
  C       0.353243     -0.798408      0.414645
  O       1.181398     -1.711576      0.381562
  C       0.666046      0.466570     -0.386805
  O      -0.083013      1.150830     -1.021419
  F       2.007462      0.717541     -0.391553
  C      -1.838129      0.213218      1.239345
  C      -2.977038      0.042711      1.983992
  C      -3.286463     -1.182232      2.643841
  C      -4.479869     -1.196495      3.378069
  O      -4.977271     -2.164143      4.053395
  C      -7.005781     -4.270002      3.353238
  C      -7.833781     -4.878269      4.302763
  C      -9.160802     -4.458935      4.467261
  C     -10.070240     -5.096410      5.439814
  O     -11.253651     -4.812125      5.571235
  C      -9.486758     -6.142050      6.406188
  O      -8.481587     -6.062536      7.047012
  F     -10.333985     -7.195752      6.549548
  C      -9.670636     -3.411654      3.667819
  C      -8.857378     -2.809120      2.728086
  C      -7.522130     -3.227659      2.554853
  C      -6.673208     -2.553628      1.548541
  O      -7.044701     -1.614061      0.859921
  C      -3.282500     -5.071294      7.311030
  C      -3.329163     -6.054518      8.331422
  C      -3.013841     -5.778204      9.666779
  C      -3.079461     -6.781667     10.747519
  O      -2.870086     -6.490998     11.929851
  C      -3.400774     -8.239718     10.412380
  O      -3.564228     -8.778878      9.350709
  F      -3.476835     -8.978391     11.555883
  C      -2.615979     -4.464898     10.039391
  C      -2.529955     -3.496958      9.072201
  C      -2.852485     -3.750051      7.710968
  C      -2.623438     -2.698729      6.795809
  O      -2.897126     -2.697026      5.562998
  H      -0.450998     -2.857922      1.667016
  H      -1.639087      1.158039      0.739618
  H      -3.688901      0.864284      2.088696
  H      -5.083561     -0.275710      3.379935
  H      -7.412801     -5.668969      4.920501
  H     -10.704821     -3.097374      3.809739
  H      -9.225262     -1.995886      2.100439
  H      -5.637041     -2.951555      1.454852
  H      -3.631662     -7.066697      8.094523
  H      -2.374439     -4.261689     11.081388
  H      -2.199691     -2.488679      9.333372
  H      -2.133028     -1.791065      7.192010
  N      -5.545145     -3.733466      5.916574
  H      -6.105427     -2.880405      5.875999
  H      -5.519835     -4.115405      6.861782
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873594555569
  N      -2.658703     -3.524443      3.094892
  C      -1.620758     -4.538720      2.856131
  C      -2.006389     -5.858435      3.497090
  N      -3.479170     -5.967914      3.481130
  C      -4.016706     -6.046398      2.101982
  C      -5.489780     -5.694772      2.156552
  N      -5.665410     -4.723396      3.235560
  Mo     -4.228314     -4.059687      4.473280
  N      -3.573133     -5.388512      6.005400
  C      -3.691824     -6.830773      5.755553
  C      -3.981266     -7.090975      4.291749
  H      -4.508146     -7.274579      6.349298
  H      -2.762162     -7.331811      6.074151
  H      -5.061943     -7.157739      4.121759
  H      -3.522885     -8.036017      3.954691
  H      -5.810059     -5.282760      1.183704
  H      -6.128989     -6.578556      2.342041
  H      -3.481453     -5.316053      1.487415
  H      -3.842135     -7.052701      1.687513
  H      -0.649239     -4.215647      3.266766
  H      -1.469322     -4.670207      1.770284
  H      -1.688531     -5.890763      4.544674
  H      -1.551055     -6.709324      2.962154
  C      -2.385561     -2.312359      2.530676
  C      -1.206289     -2.084572      1.780002
  C      -0.929596     -0.873678      1.137648
  C       0.353763     -0.797839      0.415977
  O       1.182862     -1.710268      0.384422
  C       0.667293      0.467821     -0.384026
  O      -0.081609      1.153842     -1.017003
  F       2.008867      0.717573     -0.389425
  C      -1.837437      0.213927      1.240669
  C      -2.976837      0.043213      1.984521
  C      -3.286697     -1.181889      2.643838
  C      -4.480890     -1.196782      3.376652
  O      -4.978088     -2.164812      4.051623
  C      -7.006144     -4.270620      3.353284
  C      -7.833273     -4.876699      4.304919
  C      -9.160251     -4.457257      4.469457
  C     -10.068193     -5.092440      5.444833
  O     -11.251349     -4.807926      5.577824
  C      -9.482844     -6.135478      6.412866
  O      -8.478859     -6.052226      7.055011
  F     -10.326756     -7.192002      6.555555
  C      -9.671119     -3.412255      3.667753
  C      -8.858816     -2.812049      2.725688
  C      -7.523560     -3.230616      2.552474
  C      -6.675808     -2.559261      1.543450
  O      -7.048120     -1.621645      0.852595
  C      -3.282445     -5.072004      7.310308
  C      -3.328676     -6.055428      8.330523
  C      -3.013196     -5.779153      9.665834
  C      -3.081594     -6.782450     10.746463
  O      -2.878671     -6.491528     11.929823
  C      -3.397313     -8.241119     10.409258
  O      -3.534249     -8.783629      9.345588
  F      -3.503171     -8.975455     11.553220
  C      -2.616222     -4.465796     10.038904
  C      -2.530372     -3.497666      9.071894
  C      -2.852646     -3.750732      7.710579
  C      -2.623554     -2.699258      6.795665
  O      -2.896391     -2.697170      5.562646
  H      -0.450660     -2.857307      1.668571
  H      -1.638035      1.159076      0.741637
  H      -3.688791      0.864758      2.088895
  H      -5.085573     -0.276646      3.377491
  H      -7.411421     -5.665731      4.924196
  H     -10.705331     -3.098032      3.809642
  H      -9.227449     -2.000722      2.096010
  H      -5.639769     -2.957457      1.449537
  H      -3.631282     -7.067577      8.093632
  H      -2.375613     -4.262555     11.081124
  H      -2.200857     -2.489199      9.333260
  H      -2.133617     -1.791541      7.192375
  N      -5.544780     -3.732721      5.916652
  H      -6.104420     -2.879241      5.876062
  H      -5.520201     -4.115189      6.861776
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873620640246
  N      -2.658861     -3.522677      3.095344
  C      -1.620299     -4.536297      2.855611
  C      -2.005520     -5.856295      3.495681
  N      -3.478251     -5.966449      3.479016
  C      -4.016233     -6.043984      2.099887
  C      -5.489937     -5.695178      2.156411
  N      -5.665810     -4.724694      3.236287
  Mo     -4.227230     -4.059586      4.472740
  N      -3.575550     -5.389225      6.002952
  C      -3.694561     -6.831682      5.752302
  C      -3.978535     -7.092178      4.287470
  H      -4.512678     -7.273918      6.344586
  H      -2.766270     -7.333465      6.073528
  H      -5.057957     -7.164902      4.112546
  H      -3.513445     -8.034362      3.951619
  H      -5.812028     -5.282804      1.184361
  H      -6.127392     -6.580160      2.342097
  H      -3.482932     -5.311674      1.485914
  H      -3.839544     -7.049390      1.684196
  H      -0.648620     -4.213851      3.266323
  H      -1.469574     -4.666294      1.769507
  H      -1.688812     -5.888386      4.543669
  H      -1.549320     -6.706990      2.961202
  C      -2.385514     -2.310170      2.531100
  C      -1.205121     -2.081710      1.782536
  C      -0.928390     -0.871109      1.139216
  C       0.355498     -0.795990      0.418471
  O       1.186583     -1.707022      0.392507
  C       0.670178      0.468916     -0.381988
  O      -0.079135      1.159217     -1.010125
  F       2.012486      0.713609     -0.394036
  C      -1.837304      0.215677      1.240124
  C      -2.977869      0.044356      1.982035
  C      -3.287869     -1.180563      2.641511
  C      -4.483505     -1.197277      3.371505
  O      -4.978721     -2.166085      4.046859
  C      -7.006235     -4.271831      3.355094
  C      -7.829927     -4.871915      4.313307
  C      -9.156811     -4.452997      4.478709
  C     -10.058523     -5.082494      5.463188
  O     -11.240807     -4.798372      5.603374
  C      -9.465905     -6.119571      6.433289
  O      -8.468905     -6.022166      7.083969
  F     -10.294525     -7.189703      6.565608
  C      -9.672041     -3.414994      3.670964
  C      -8.863259     -2.820757      2.721938
  C      -7.527738     -3.238328      2.548224
  C      -6.683644     -2.571983      1.532785
  O      -7.060142     -1.641132      0.835119
  C      -3.284354     -5.074330      7.308346
  C      -3.331832     -6.058344      8.327732
  C      -3.015623     -5.783348      9.663103
  C      -3.095631     -6.785910     10.743317
  O      -2.912075     -6.494378     11.929629
  C      -3.393996     -8.246544     10.400039
  O      -3.421219     -8.805807      9.336705
  F      -3.620882     -8.960787     11.539153
  C      -2.618864     -4.470629     10.037852
  C      -2.532088     -3.501650      9.071751
  C      -2.853679     -3.753592      7.710015
  C      -2.623668     -2.701246      6.796483
  O      -2.893565     -2.697410      5.562722
  H      -0.448347     -2.853628      1.673417
  H      -1.637796      1.161090      0.741641
  H      -3.690671      0.865407      2.084653
  H      -5.091250     -0.279152      3.369668
  H      -7.404819     -5.656056      4.936633
  H     -10.706386     -3.101491      3.813578
  H      -9.234782     -2.014808      2.087066
  H      -5.646436     -2.967385      1.440390
  H      -3.634703     -7.070111      8.089782
  H      -2.380325     -4.268151     11.080735
  H      -2.202876     -2.493352      9.334090
  H      -2.135101     -1.793714      7.195390
  N      -5.542596     -3.729066      5.916836
  H      -6.099663     -2.873996      5.874785
  H      -5.519251     -4.110721      6.862582
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873596467331
  N      -2.658958     -3.520541      3.095738
  C      -1.619715     -4.533467      2.854982
  C      -2.004601     -5.853747      3.494035
  N      -3.477278     -5.964627      3.476400
  C      -4.015672     -6.041126      2.097248
  C      -5.490114     -5.695631      2.156024
  N      -5.666237     -4.726124      3.236851
  Mo     -4.226017     -4.059291      4.471815
  N      -3.578780     -5.389823      5.999865
  C      -3.698236     -6.832527      5.748333
  C      -3.975576     -7.093423      4.282296
  H      -4.518571     -7.272809      6.338811
  H      -2.771652     -7.335238      6.072803
  H      -5.053424     -7.173113      4.101415
  H      -3.502603     -8.032232      3.948022
  H      -5.814351     -5.282898      1.184894
  H      -6.125498     -6.582008      2.342001
  H      -3.484625     -5.306566      1.483957
  H      -3.836488     -7.045497      1.680190
  H      -0.647858     -4.211817      3.265857
  H      -1.469748     -4.661757      1.768596
  H      -1.689357     -5.885509      4.542530
  H      -1.547376     -6.704274      2.960193
  C      -2.385231     -2.307567      2.531453
  C      -1.203427     -2.078407      1.785500
  C      -0.926493     -0.868184      1.141044
  C       0.358094     -0.794036      0.421520
  O       1.191449     -1.703440      0.402303
  C       0.674307      0.469938     -0.379470
  O      -0.075326      1.165376     -1.001913
  F       2.017437      0.708515     -0.399318
  C      -1.836600      0.217698      1.239345
  C      -2.978629      0.045748      1.978839
  C      -3.288954     -1.178924      2.638486
  C      -4.486371     -1.197718      3.364991
  O      -4.979381     -2.167403      4.040754
  C      -7.006186     -4.273060      3.357122
  C      -7.825115     -4.866249      4.323384
  C      -9.151823     -4.448392      4.490651
  C     -10.045072     -5.071602      5.486396
  O     -11.226262     -4.788444      5.636089
  C      -9.442474     -6.101488      6.458195
  O      -8.453511     -5.987196      7.117982
  F     -10.251942     -7.187813      6.578891
  C      -9.672989     -3.418795      3.676239
  C      -8.869045     -2.831370      2.718624
  C      -7.533157     -3.247373      2.543504
  C      -6.694115     -2.586725      1.520132
  O      -7.076166     -1.663977      0.814802
  C      -3.287158     -5.076773      7.305803
  C      -3.336436     -6.061457      8.324138
  C      -3.019627     -5.788093      9.659615
  C      -3.113866     -6.789867     10.739021
  O      -2.953535     -6.497906     11.928522
  C      -3.391791     -8.252520     10.388626
  O      -3.290374     -8.831644      9.340656
  F      -3.760764     -8.942908     11.505109
  C      -2.623002     -4.476198     10.036489
  C      -2.534827     -3.506179      9.071498
  C      -2.855398     -3.756722      7.709183
  C      -2.624064     -2.703396      6.797286
  O      -2.890311     -2.697525      5.562605
  H      -0.445353     -2.849409      1.679213
  H      -1.636850      1.163406      0.741527
  H      -3.692382      0.866264      2.079290
  H      -5.097674     -0.281960      3.359888
  H      -7.395578     -5.644499      4.951130
  H     -10.707492     -3.106436      3.820337
  H      -9.244576     -2.031882      2.077958
  H      -5.655495     -2.978550      1.428869
  H      -3.639712     -7.072719      8.084844
  H      -2.387118     -4.274688     11.080209
  H      -2.205921     -2.498125      9.335077
  H      -2.137127     -1.796103      7.198831
  N      -5.540201     -3.724466      5.916623
  H      -6.094192     -2.867514      5.872759
  H      -5.518440     -4.105146      6.863109
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873628595531
  N      -2.658752     -3.522773      3.094711
  C      -1.620678     -4.536749      2.853938
  C      -2.006287     -5.856331      3.494292
  N      -3.478970     -5.965923      3.477693
  C      -4.017605     -6.043380      2.098741
  C      -5.491568     -5.696017      2.156536
  N      -5.666931     -4.724577      3.235505
  Mo     -4.227411     -4.058705      4.471364
  N      -3.577050     -5.388280      6.001487
  C      -3.695575     -6.831014      5.750844
  C      -3.978925     -7.091991      4.286087
  H      -4.513335     -7.273106      6.343650
  H      -2.767004     -7.332375      6.071925
  H      -5.057982     -7.166359      4.109911
  H      -3.512034     -8.033562      3.950966
  H      -5.815062     -5.284762      1.184475
  H      -6.127964     -6.581478      2.343639
  H      -3.485504     -5.310126      1.484842
  H      -3.839819     -7.048412      1.682623
  H      -0.648424     -4.215160      3.263891
  H      -1.471257     -4.666400      1.767622
  H      -1.689749     -5.887844      4.542374
  H      -1.550244     -6.707521      2.960469
  C      -2.384430     -2.310097      2.530607
  C      -1.203264     -2.082024      1.783267
  C      -0.925264     -0.871407      1.140292
  C       0.358995     -0.796871      0.420507
  O       1.189468     -1.708587      0.394000
  C       0.676236      0.469155     -0.376828
  O      -0.071028      1.160392     -1.006453
  F       2.018522      0.714294     -0.383862
  C      -1.833727      0.215732      1.240533
  C      -2.975280      0.044667      1.980991
  C      -3.286598     -1.180241      2.639844
  C      -4.483493     -1.197085      3.367598
  O      -4.979375     -2.166135      4.042222
  C      -7.007472     -4.272555      3.356130
  C      -7.829345     -4.872179      4.316163
  C      -9.156213     -4.453808      4.483384
  C     -10.055306     -5.082037      5.470914
  O     -11.237230     -4.797943      5.614283
  C      -9.460271     -6.118964      6.439624
  O      -8.463570     -6.020054      7.090525
  F     -10.285944     -7.191730      6.569889
  C      -9.673496     -3.417126      3.675277
  C      -8.866664     -2.823620      2.724159
  C      -7.531128     -3.240409      2.548782
  C      -6.689090     -2.574886      1.531236
  O      -7.066922     -1.644767      0.833292
  C      -3.285586     -5.073714      7.306984
  C      -3.332322     -6.057782      8.326409
  C      -3.016427     -5.782287      9.661712
  C      -3.099779     -6.784927     10.741433
  O      -2.922096     -6.494530     11.928764
  C      -3.390431     -8.246169     10.394765
  O      -3.383191     -8.808113      9.332721
  F      -3.653293     -8.956322     11.528708
  C      -2.620809     -4.469578     10.036948
  C      -2.534538     -3.500480      9.070884
  C      -2.855596     -3.752758      7.709101
  C      -2.625498     -2.700084      6.795913
  O      -2.892970     -2.696111      5.561680
  H      -0.446624     -2.854152      1.674886
  H      -1.633227      1.161417      0.742956
  H      -3.687888      0.865993      2.082767
  H      -5.091912     -0.279428      3.364238
  H      -7.402611     -5.655582      4.939328
  H     -10.707797     -3.104120      3.819303
  H      -9.239743     -2.018816      2.088741
  H      -5.652080     -2.970434      1.437322
  H      -3.634232     -7.069819      8.088263
  H      -2.383090     -4.267000     11.080012
  H      -2.206057     -2.491954      9.333201
  H      -2.138487     -1.792186      7.195978
  N      -5.542198     -3.726171      5.915549
  H      -6.099176     -2.871070      5.873801
  H      -5.521307     -4.110641      6.860288
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873630106439
  N      -2.659280     -3.522829      3.095154
  C      -1.621133     -4.536778      2.854505
  C      -2.006913     -5.856355      3.494774
  N      -3.479565     -5.965792      3.477940
  C      -4.018004     -6.043359      2.098920
  C      -5.491987     -5.696086      2.156472
  N      -5.667526     -4.724583      3.235285
  Mo     -4.228124     -4.058416      4.471431
  N      -3.577697     -5.387879      6.001596
  C      -3.696651     -6.830642      5.751151
  C      -3.979738     -7.091764      4.286377
  H      -4.514707     -7.272297      6.343876
  H      -2.768296     -7.332206      6.072519
  H      -5.058734     -7.166161      4.109903
  H      -3.512757     -8.033391      3.951527
  H      -5.815293     -5.284883      1.184319
  H      -6.128322     -6.581622      2.343436
  H      -3.485859     -5.310119      1.485038
  H      -3.840053     -7.048420      1.682945
  H      -0.648944     -4.215195      3.264609
  H      -1.471593     -4.666381      1.768200
  H      -1.690538     -5.887873      4.542907
  H      -1.550855     -6.707602      2.961057
  C      -2.384709     -2.310121      2.531059
  C      -1.203383     -2.082230      1.783998
  C      -0.924960     -0.871634      1.141056
  C       0.359500     -0.797536      0.421603
  O       1.189763     -1.709532      0.395761
  C       0.677287      0.468212     -0.375817
  O      -0.069771      1.160600     -1.004474
  F       2.019876      0.711716     -0.384380
  C      -1.833292      0.215625      1.241187
  C      -2.975065      0.044690      1.981339
  C      -3.286804     -1.180194      2.640033
  C      -4.484044     -1.196998      3.367204
  O      -4.980392     -2.166150      4.041375
  C      -7.007995     -4.272466      3.355756
  C      -7.829954     -4.871737      4.315936
  C      -9.156800     -4.453243      4.482950
  C     -10.055803     -5.081142      5.470694
  O     -11.237493     -4.796493      5.614821
  C      -9.460957     -6.118745      6.438756
  O      -8.465017     -6.019753      7.090770
  F     -10.286019     -7.192274      6.567078
  C      -9.674015     -3.416749      3.674569
  C      -8.867125     -2.823618      2.723267
  C      -7.531629     -3.240568      2.548047
  C      -6.689527     -2.575518      1.530220
  O      -7.067202     -1.645483      0.832092
  C      -3.285936     -5.073411      7.307008
  C      -3.331726     -6.057684      8.326288
  C      -3.014991     -5.782333      9.661435
  C      -3.097600     -6.785213     10.741065
  O      -2.920676     -6.494787     11.928468
  C      -3.385180     -8.247135     10.394224
  O      -3.366791     -8.810897      9.333336
  F      -3.657418     -8.955692     11.526905
  C      -2.619905     -4.469536     10.036783
  C      -2.534547     -3.500210      9.070834
  C      -2.856091     -3.752418      7.709176
  C      -2.626556     -2.699486      6.796085
  O      -2.893985     -2.695430      5.561860
  H      -0.446804     -2.854439      1.675744
  H      -1.632548      1.161333      0.743770
  H      -3.687552      0.866144      2.082940
  H      -5.092394     -0.279294      3.363656
  H      -7.403274     -5.655006      4.939334
  H     -10.708305     -3.103654      3.818477
  H      -9.240146     -2.019038      2.087526
  H      -5.652656     -2.971407      1.436304
  H      -3.632894     -7.069836      8.087896
  H      -2.381682     -4.267089     11.079762
  H      -2.206207     -2.491628      9.333101
  H      -2.139934     -1.791440      7.196312
  N      -5.542961     -3.725638      5.915501
  H      -6.100076     -2.870627      5.873783
  H      -5.522052     -4.110124      6.860202
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873631143704
  N      -2.659777     -3.523293      3.095118
  C      -1.621795     -4.537420      2.854353
  C      -2.007896     -5.856820      3.494734
  N      -3.480495     -5.965918      3.477796
  C      -4.018996     -6.043695      2.098816
  C      -5.493057     -5.696851      2.156493
  N      -5.668575     -4.724756      3.234649
  Mo     -4.229123     -4.058020      4.470913
  N      -3.578595     -5.387269      6.001346
  C      -3.697654     -6.830146      5.751180
  C      -3.980877     -7.091605      4.286522
  H      -4.515641     -7.271569      6.344167
  H      -2.769238     -7.331619      6.072480
  H      -5.059830     -7.166058      4.109912
  H      -3.513862     -8.033368      3.952070
  H      -5.816598     -5.286307      1.184122
  H      -6.129054     -6.582540      2.343939
  H      -3.487134     -5.310264      1.484911
  H      -3.840695     -7.048715      1.682883
  H      -0.649510     -4.216023      3.264340
  H      -1.472480     -4.667058      1.768025
  H      -1.691590     -5.888171      4.542898
  H      -1.551938     -6.708302      2.961303
  C      -2.384638     -2.310503      2.531173
  C      -1.202996     -2.082915      1.784618
  C      -0.923717     -0.872219      1.142108
  C       0.360955     -0.798474      0.423155
  O       1.190601     -1.711090      0.396715
  C       0.680130      0.467870     -0.372537
  O      -0.065714      1.160949     -1.001885
  F       2.022796      0.711375     -0.378480
  C      -1.831642      0.215354      1.242217
  C      -2.973854      0.044636      1.981748
  C      -3.286447     -1.180316      2.639915
  C      -4.484309     -1.196968      3.366028
  O      -4.981666     -2.166309      4.039257
  C      -7.008982     -4.272666      3.355371
  C      -7.830737     -4.871728      4.315823
  C      -9.157434     -4.452953      4.483306
  C     -10.056038     -5.080298      5.471687
  O     -11.237306     -4.794548      5.617289
  C      -9.461401     -6.119211      6.438408
  O      -8.465234     -6.021437      7.090261
  F     -10.286887     -7.192588      6.565736
  C      -9.674779     -3.416456      3.674992
  C      -8.868149     -2.823625      2.723280
  C      -7.532788     -3.240803      2.547655
  C      -6.690911     -2.576179      1.529381
  O      -7.068415     -1.645866      0.831525
  C      -3.286455     -5.072744      7.306621
  C      -3.330984     -6.057114      8.325929
  C      -3.013619     -5.781545      9.660858
  C      -3.095031     -6.784735     10.740324
  O      -2.919169     -6.494430     11.927846
  C      -3.378280     -8.247518     10.392951
  O      -3.347802     -8.812583      9.333097
  F      -3.660078     -8.954941     11.523915
  C      -2.619831     -4.468473     10.036315
  C      -2.535762     -3.498975      9.070377
  C      -2.857405     -3.751478      7.708834
  C      -2.628531     -2.698299      6.795782
  O      -2.895308     -2.694442      5.561474
  H      -0.446649     -2.855343      1.676378
  H      -1.630326      1.161184      0.745237
  H      -3.686074      0.866349      2.083137
  H      -5.092410     -0.279111      3.362215
  H      -7.403955     -5.655013      4.939140
  H     -10.708948     -3.103148      3.819303
  H      -9.241273     -2.019114      2.087507
  H      -5.654396     -2.972829      1.434826
  H      -3.631073     -7.069516      8.087349
  H      -2.381430     -4.265925     11.079237
  H      -2.208200     -2.490115      9.332535
  H      -2.142868     -1.789866      7.196335
  N      -5.543870     -3.724707      5.914815
  H      -6.101462     -2.869997      5.873619
  H      -5.523823     -4.110765      6.858940
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873631437174
  N      -2.660232     -3.523703      3.095231
  C      -1.622320     -4.537898      2.854464
  C      -2.008492     -5.857245      3.494931
  N      -3.481064     -5.966267      3.478008
  C      -4.019522     -6.044269      2.099046
  C      -5.493579     -5.697453      2.156585
  N      -5.669146     -4.725046      3.234389
  Mo     -4.229878     -4.058044      4.470872
  N      -3.578811     -5.387106      6.001559
  C      -3.697890     -6.830012      5.751590
  C      -3.981596     -7.091629      4.287056
  H      -4.515699     -7.271438      6.344835
  H      -2.769349     -7.331403      6.072648
  H      -5.060631     -7.165725      4.110801
  H      -3.515034     -8.033650      3.952680
  H      -5.817058     -5.287241      1.184041
  H      -6.129547     -6.583134      2.344202
  H      -3.487649     -5.310902      1.485069
  H      -3.841195     -7.049345      1.683248
  H      -0.650032     -4.216468      3.264410
  H      -1.473024     -4.667624      1.768142
  H      -1.692119     -5.888551      4.543073
  H      -1.552583     -6.708790      2.961555
  C      -2.384889     -2.310855      2.531474
  C      -1.203214     -2.083351      1.784988
  C      -0.923589     -0.872521      1.142860
  C       0.361112     -0.798827      0.423992
  O       1.190399     -1.711763      0.396964
  C       0.680778      0.467890     -0.370850
  O      -0.064612      1.161375     -1.000273
  F       2.023514      0.711241     -0.375951
  C      -1.831245      0.215245      1.243306
  C      -2.973553      0.044568      1.982697
  C      -3.286512     -1.180524      2.640446
  C      -4.484580     -1.197090      3.366232
  O      -4.982582     -2.166569      4.038820
  C      -7.009484     -4.272708      3.354804
  C      -7.831648     -4.871629      4.314990
  C      -9.158262     -4.452454      4.482210
  C     -10.057348     -5.079448      5.470366
  O     -11.238397     -4.792775      5.616055
  C      -9.463656     -6.119239      6.436687
  O      -8.467136     -6.022867      7.088225
  F     -10.290491     -7.191557      6.564198
  C      -9.675088     -3.415714      3.673857
  C      -8.868082     -2.823088      2.722342
  C      -7.532815     -3.240670      2.546996
  C      -6.690524     -2.576351      1.528863
  O      -7.067509     -1.645775      0.831079
  C      -3.286318     -5.072412      7.306670
  C      -3.329897     -6.056819      8.326039
  C      -3.011971     -5.781099      9.660784
  C      -3.091784     -6.784458     10.740243
  O      -2.915159     -6.494099     11.927618
  C      -3.373927     -8.247581     10.393088
  O      -3.344008     -8.812526      9.333142
  F      -3.653417     -8.955407     11.524308
  C      -2.618846     -4.467805     10.036125
  C      -2.535736     -3.498253      9.070144
  C      -2.857717     -3.750962      7.708737
  C      -2.629485     -2.697707      6.795572
  O      -2.896458     -2.694099      5.561338
  H      -0.447053     -2.855925      1.676454
  H      -1.629681      1.161173      0.746612
  H      -3.685592      0.866416      2.084243
  H      -5.092345     -0.279013      3.362610
  H      -7.405275     -5.655073      4.938385
  H     -10.709187     -3.102093      3.817979
  H      -9.240841     -2.018451      2.086514
  H      -5.654207     -2.973532      1.434374
  H      -3.629489     -7.069373      8.087495
  H      -2.380077     -4.265144     11.078938
  H      -2.208612     -2.489216      9.332166
  H      -2.144145     -1.789043      7.196000
  N      -5.544613     -3.724901      5.914701
  H      -6.102624     -2.870447      5.873986
  H      -5.524657     -4.111703      6.858539
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873631809510
  N      -2.660773     -3.524336      3.095259
  C      -1.622986     -4.538608      2.854342
  C      -2.009110     -5.857896      3.494970
  N      -3.481656     -5.966976      3.478180
  C      -4.020141     -6.045315      2.099285
  C      -5.494213     -5.698628      2.156767
  N      -5.669802     -4.725733      3.234073
  Mo     -4.230793     -4.058378      4.470783
  N      -3.578850     -5.387196      6.001799
  C      -3.697700     -6.830134      5.752025
  C      -3.982211     -7.091948      4.287684
  H      -4.515051     -7.271782      6.345747
  H      -2.768848     -7.331297      6.072550
  H      -5.061380     -7.165648      4.112052
  H      -3.516220     -8.034263      3.953315
  H      -5.817763     -5.288978      1.184002
  H      -6.130085     -6.584300      2.344794
  H      -3.488351     -5.311987      1.485182
  H      -3.841760     -7.050442      1.683623
  H      -0.650646     -4.217130      3.264124
  H      -1.473829     -4.668431      1.768008
  H      -1.692564     -5.889109      4.543057
  H      -1.553227     -6.709479      2.961628
  C      -2.385274     -2.311368      2.531853
  C      -1.203610     -2.083809      1.785384
  C      -0.923683     -0.872701      1.143927
  C       0.360939     -0.798811      0.424990
  O       1.189838     -1.712042      0.396709
  C       0.681106      0.468737     -0.368324
  O      -0.063667      1.162327     -0.998312
  F       2.023772      0.712780     -0.371158
  C      -1.831008      0.215276      1.245021
  C      -2.973389      0.044491      1.984271
  C      -3.286706     -1.180900      2.641320
  C      -4.484997     -1.197494      3.366746
  O      -4.983751     -2.167239      4.038446
  C      -7.010026     -4.272900      3.353937
  C      -7.832760     -4.871255      4.313968
  C      -9.159226     -4.451392      4.480738
  C     -10.058944     -5.077426      5.468941
  O     -11.239677     -4.789371      5.614633
  C      -9.466506     -6.117887      6.435284
  O      -8.469279     -6.023231      7.086021
  F     -10.295352     -7.188482      6.563968
  C      -9.675327     -3.414626      3.671937
  C      -8.867788     -2.822640      2.720474
  C      -7.532645     -3.240841      2.545680
  C      -6.689736     -2.577149      1.527649
  O      -7.066109     -1.646614      0.829480
  C      -3.285841     -5.072214      7.306671
  C      -3.328291     -6.056612      8.326176
  C      -3.009787     -5.780632      9.660693
  C      -3.087748     -6.784092     10.740204
  O      -2.910045     -6.493604     11.927375
  C      -3.369224     -8.247457     10.393390
  O      -3.342125     -8.812028      9.333136
  F      -3.644539     -8.955871     11.525194
  C      -2.617457     -4.467034     10.035816
  C      -2.535540     -3.497462      9.069753
  C      -2.857922     -3.750484      7.708505
  C      -2.630607     -2.697178      6.795155
  O      -2.897978     -2.693970      5.561040
  H      -0.447682     -2.856540      1.676296
  H      -1.629167      1.161418      0.748824
  H      -3.685238      0.866457      2.086184
  H      -5.092366     -0.279161      3.363507
  H      -7.406986     -5.654711      4.937746
  H     -10.709314     -3.100477      3.815711
  H      -9.240016     -2.018021      2.084313
  H      -5.653548     -2.974783      1.433645
  H      -3.627470     -7.069340      8.087809
  H      -2.378323     -4.264153     11.078499
  H      -2.209085     -2.488163      9.331607
  H      -2.145683     -1.788174      7.195314
  N      -5.545453     -3.725681      5.914593
  H      -6.104123     -2.871627      5.874685
  H      -5.525663     -4.113790      6.857949
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873632028954
  N      -2.661128     -3.524636      3.095472
  C      -1.623347     -4.538858      2.854387
  C      -2.009273     -5.858162      3.495101
  N      -3.481816     -5.967457      3.478415
  C      -4.020295     -6.045994      2.099551
  C      -5.494383     -5.699414      2.156982
  N      -5.670031     -4.726336      3.234117
  Mo     -4.231223     -4.058836      4.470985
  N      -3.578695     -5.387532      6.002080
  C      -3.697332     -6.830473      5.752345
  C      -3.982235     -7.092341      4.288090
  H      -4.514394     -7.272305      6.346331
  H      -2.768298     -7.331512      6.072549
  H      -5.061467     -7.165955      4.112780
  H      -3.516418     -8.034718      3.953646
  H      -5.817978     -5.290002      1.184136
  H      -6.130203     -6.585085      2.345198
  H      -3.488563     -5.312684      1.485373
  H      -3.841849     -7.051143      1.683966
  H      -0.650972     -4.217307      3.264035
  H      -1.474309     -4.668675      1.768033
  H      -1.692616     -5.889302      4.543153
  H      -1.553324     -6.709697      2.961733
  C      -2.385731     -2.311580      2.532272
  C      -1.204149     -2.083828      1.785718
  C      -0.924287     -0.872539      1.144604
  C       0.360231     -0.798402      0.425501
  O       1.189123     -1.711602      0.396701
  C       0.680314      0.469508     -0.367323
  O      -0.064462      1.163102     -0.997283
  F       2.022933      0.713838     -0.369737
  C      -1.831556      0.215444      1.246129
  C      -2.973896      0.044448      1.985389
  C      -3.287198     -1.181154      2.642069
  C      -4.485550     -1.197945      3.367396
  O      -4.984463     -2.167893      4.038706
  C      -7.010137     -4.272972      3.353346
  C      -7.833389     -4.870500      4.313436
  C      -9.159783     -4.450112      4.479497
  C     -10.060024     -5.075160      5.467865
  O     -11.240633     -4.786384      5.613142
  C      -9.468352     -6.115339      6.434983
  O      -8.471142     -6.020879      7.085781
  F     -10.297917     -7.185272      6.564328
  C      -9.675301     -3.413717      3.669851
  C      -8.867248     -2.822567      2.718299
  C      -7.532150     -3.241233      2.544287
  C      -6.688647     -2.578265      1.526269
  O      -7.064650     -1.648269      0.827184
  C      -3.285344     -5.072429      7.306826
  C      -3.327168     -6.056861      8.326355
  C      -3.008292     -5.780818      9.660756
  C      -3.085433     -6.784311     10.740298
  O      -2.907237     -6.493737     11.927382
  C      -3.366773     -8.247701     10.393605
  O      -3.340818     -8.812212      9.333273
  F      -3.640702     -8.956263     11.525649
  C      -2.616268     -4.467075     10.035762
  C      -2.535013     -3.497462      9.069700
  C      -2.857746     -3.750566      7.708541
  C      -2.631043     -2.697220      6.795111
  O      -2.898847     -2.694170      5.561090
  H      -0.448280     -2.856570      1.676282
  H      -1.629705      1.161736      0.750221
  H      -3.685740      0.866383      2.087576
  H      -5.092866     -0.279578      3.364403
  H      -7.408105     -5.653708      4.937853
  H     -10.709247     -3.099180      3.813067
  H      -9.239016     -2.018239      2.081505
  H      -5.652362     -2.975870      1.433210
  H      -3.626181     -7.069673      8.088112
  H      -2.376859     -4.264122     11.078366
  H      -2.208853     -2.488053      9.331490
  H      -2.146270     -1.788043      7.195047
  N      -5.545839     -3.726599      5.914867
  H      -6.104846     -2.872751      5.875348
  H      -5.525916     -4.115165      6.858056
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873632239790
  N      -2.661698     -3.525050      3.096046
  C      -1.623826     -4.539048      2.854572
  C      -2.009214     -5.858436      3.495430
  N      -3.481757     -5.968293      3.478924
  C      -4.020206     -6.047156      2.100088
  C      -5.494339     -5.700850      2.157429
  N      -5.670143     -4.727525      3.234358
  Mo     -4.231748     -4.059882      4.471599
  N      -3.578188     -5.388431      6.002668
  C      -3.696314     -6.831365      5.752881
  C      -3.981791     -7.093219      4.288748
  H      -4.512835     -7.273644      6.347282
  H      -2.766927     -7.332137      6.072517
  H      -5.061105     -7.166842      4.113888
  H      -3.516072     -8.035568      3.954084
  H      -5.818040     -5.291789      1.184484
  H      -6.130021     -6.586556      2.345946
  H      -3.488612     -5.313843      1.485790
  H      -3.841561     -7.052327      1.684634
  H      -0.651377     -4.217320      3.263927
  H      -1.475063     -4.668789      1.768165
  H      -1.692380     -5.889407      4.543424
  H      -1.553045     -6.709815      2.961997
  C      -2.386749     -2.311827      2.533124
  C      -1.205399     -2.083555      1.786315
  C      -0.925965     -0.871955      1.145660
  C       0.358293     -0.797220      0.426141
  O       1.187435     -1.710131      0.396625
  C       0.677789      0.471191     -0.366226
  O      -0.067326      1.164498     -0.996081
  F       2.020253      0.716300     -0.368329
  C      -1.833357      0.215858      1.247898
  C      -2.975520      0.044330      1.987294
  C      -3.288483     -1.181638      2.643479
  C      -4.486851     -1.198975      3.368770
  O      -4.985674     -2.169299      4.039630
  C      -7.010008     -4.273068      3.352245
  C      -7.834240     -4.868579      4.312729
  C      -9.160510     -4.447158      4.477201
  C     -10.061663     -5.069941      5.466197
  O     -11.242114     -4.780058      5.610452
  C      -9.471174     -6.108788      6.435487
  O      -8.474402     -6.013654      7.086851
  F     -10.301351     -7.178057      6.566049
  C      -9.674972     -3.411909      3.665438
  C      -8.865935     -2.822759      2.713471
  C      -7.530893     -3.242298      2.541203
  C      -6.686207     -2.580965      1.523079
  O      -7.061664     -1.652567      0.821585
  C      -3.284335     -5.073225      7.307256
  C      -3.325269     -6.057757      8.326745
  C      -3.005828     -5.781724      9.661008
  C      -3.082062     -6.785270     10.740564
  O      -2.903137     -6.494655     11.927551
  C      -3.363611     -8.248551     10.393939
  O      -3.338840     -8.813065      9.333569
  F      -3.636616     -8.957180     11.526214
  C      -2.614089     -4.467825     10.035872
  C      -2.533793     -3.498094      9.069880
  C      -2.857172     -3.751194      7.708851
  C      -2.631541     -2.697728      6.795351
  O      -2.900214     -2.694818      5.561499
  H      -0.449489     -2.856183      1.676326
  H      -1.631719      1.162420      0.752409
  H      -3.687516      0.866074      2.089960
  H      -5.094315     -0.280704      3.366171
  H      -7.409860     -5.651020      4.938714
  H     -10.708859     -3.096614      3.807412
  H      -9.236830     -2.019281      2.075097
  H      -5.649536     -2.978105      1.432401
  H      -3.624072     -7.070679      8.088667
  H      -2.374201     -4.264847     11.078361
  H      -2.207977     -2.488560      9.331624
  H      -2.146964     -1.788290      7.194909
  N      -5.546313     -3.728656      5.915688
  H      -6.105870     -2.875141      5.876741
  H      -5.526005     -4.117759      6.858674
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873632557731
  N      -2.662300     -3.525399      3.096837
  C      -1.624217     -4.539037      2.854907
  C      -2.008919     -5.858554      3.495907
  N      -3.481458     -5.969100      3.479575
  C      -4.019881     -6.048265      2.100751
  C      -5.494077     -5.702341      2.158023
  N      -5.670085     -4.728810      3.234795
  Mo     -4.232113     -4.061112      4.472503
  N      -3.577523     -5.389562      6.003380
  C      -3.695050     -6.832490      5.753448
  C      -3.980980     -7.094243      4.289408
  H      -4.511042     -7.275291      6.348185
  H      -2.765293     -7.332937      6.072556
  H      -5.060343     -7.168030      4.114873
  H      -3.515162     -8.036446      3.954470
  H      -5.817918     -5.293598      1.185008
  H      -6.129551     -6.588137      2.346812
  H      -3.488489     -5.314892      1.486351
  H      -3.840929     -7.053429      1.685414
  H      -0.651694     -4.217065      3.263915
  H      -1.475792     -4.668659      1.768435
  H      -1.691933     -5.889292      4.543855
  H      -1.552441     -6.709742      2.962430
  C      -2.388017     -2.311998      2.534085
  C      -1.206967     -2.083078      1.786955
  C      -0.928195     -0.871193      1.146593
  C       0.355795     -0.795746      0.426653
  O       1.185369     -1.708225      0.396662
  C       0.674419      0.473002     -0.365604
  O      -0.071272      1.165907     -0.995217
  F       2.016716      0.718897     -0.367955
  C      -1.835916      0.216290      1.249442
  C      -2.977833      0.044109      1.989054
  C      -3.290200     -1.182189      2.644919
  C      -4.488518     -1.200222      3.370279
  O      -4.986929     -2.170921      4.040919
  C      -7.009657     -4.273087      3.351125
  C      -7.835016     -4.866090      4.312181
  C      -9.161163     -4.443502      4.474674
  C     -10.063355     -5.063620      5.464421
  O     -11.243732     -4.772819      5.607241
  C      -9.474033     -6.100448      6.436599
  O      -8.478293     -6.003664      7.089273
  F     -10.304118     -7.169660      6.568016
  C      -9.674439     -3.409765      3.660269
  C      -8.864264     -2.823067      2.707748
  C      -7.529275     -3.243592      2.537609
  C      -6.683196     -2.584259      1.519306
  O      -7.058072     -1.657946      0.814764
  C      -3.283256     -5.074373      7.307879
  C      -3.323358     -6.059052      8.327249
  C      -3.003376     -5.783109      9.661414
  C      -3.078900     -6.786777     10.740895
  O      -2.899446     -6.496270     11.927850
  C      -3.360503     -8.249933     10.394143
  O      -3.335292     -8.814546      9.333842
  F      -3.634294     -8.958515     11.526338
  C      -2.611882     -4.469106     10.036225
  C      -2.532471     -3.499201      9.070355
  C      -2.856479     -3.752208      7.709441
  C      -2.631907     -2.698556      6.795951
  O      -2.901414     -2.695661      5.562252
  H      -0.450874     -2.855465      1.676514
  H      -1.634705      1.163099      0.754253
  H      -3.690120      0.865549      2.092141
  H      -5.096348     -0.282189      3.367998
  H      -7.411646     -5.647524      4.940103
  H     -10.708275     -3.093619      3.800716
  H      -9.234151     -2.020698      2.067397
  H      -5.646005     -2.980708      1.431633
  H      -3.621866     -7.072081      8.089243
  H      -2.371515     -4.266183     11.078617
  H      -2.206922     -2.489581      9.332097
  H      -2.147542     -1.788884      7.195210
  N      -5.546623     -3.730969      5.916881
  H      -6.106634     -2.877733      5.878376
  H      -5.525829     -4.120336      6.859753
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873632778686
  N      -2.663238     -3.525896      3.098208
  C      -1.624673     -4.538817      2.855555
  C      -2.008189     -5.858596      3.496730
  N      -3.480704     -5.970295      3.480669
  C      -4.019130     -6.049877      2.101853
  C      -5.493442     -5.704666      2.159082
  N      -5.669802     -4.730820      3.235603
  Mo     -4.232470     -4.063150      4.474157
  N      -3.576295     -5.391515      6.004564
  C      -3.692775     -6.834443      5.754309
  C      -3.979338     -7.095930      4.290392
  H      -4.507966     -7.278173      6.349450
  H      -2.762405     -7.334266      6.072648
  H      -5.058756     -7.170051      4.116286
  H      -3.513253     -8.037824      3.954959
  H      -5.817546     -5.296434      1.185966
  H      -6.128493     -6.590677      2.348275
  H      -3.488126     -5.316328      1.487329
  H      -3.839598     -7.054997      1.686661
  H      -0.652068     -4.216363      3.264010
  H      -1.476785     -4.668226      1.768976
  H      -1.690980     -5.888949      4.544614
  H      -1.551156     -6.709452      2.963197
  C      -2.390204     -2.312207      2.535578
  C      -1.209696     -2.082186      1.787879
  C      -0.932174     -0.869910      1.147748
  C       0.351395     -0.793267      0.427178
  O       1.181752     -1.705010      0.396626
  C       0.668490      0.475861     -0.365128
  O      -0.078223      1.168124     -0.994250
  F       2.010534      0.722953     -0.368242
  C      -1.840633      0.216889      1.251390
  C      -2.982083      0.043615      1.991449
  C      -3.293250     -1.183123      2.647069
  C      -4.491385     -1.202328      3.372708
  O      -4.988851     -2.173571      4.043270
  C      -7.008864     -4.273032      3.349417
  C      -7.836065     -4.861783      4.311493
  C      -9.161996     -4.437261      4.470678
  C     -10.065877     -5.052985      5.461653
  O     -11.246221     -4.761000      5.601927
  C      -9.478294     -6.086111      6.438833
  O      -8.484726     -5.985859      7.094230
  F     -10.307497     -7.155894      6.571110
  C      -9.673346     -3.406109      3.651853
  C      -8.861307     -2.823534      2.698373
  C      -7.526431     -3.245710      2.531762
  C      -6.678045     -2.589751      1.513112
  O      -7.051977     -1.667020      0.803419
  C      -3.281587     -5.076471      7.309020
  C      -3.320532     -6.061410      8.328133
  C      -2.999864     -5.785656      9.662210
  C      -3.074448     -6.789594     10.741467
  O      -2.894310     -6.499433     11.928429
  C      -3.356004     -8.252582     10.394362
  O      -3.329066     -8.817314      9.334188
  F      -3.631936     -8.961104     11.526200
  C      -2.608788     -4.471538     10.037057
  C      -2.530589     -3.501318      9.071414
  C      -2.855404     -3.754127      7.710643
  C      -2.632347     -2.700115      6.797256
  O      -2.902958     -2.697132      5.563750
  H      -0.453151     -2.854053      1.676864
  H      -1.640332      1.164020      0.756452
  H      -3.694954      0.864477      2.095097
  H      -5.099944     -0.284769      3.370865
  H      -7.414335     -5.641487      4.942670
  H     -10.707089     -3.088548      3.789778
  H      -9.229522     -2.023036      2.054719
  H      -5.639984     -2.984999      1.430536
  H      -3.618484     -7.074595      8.090091
  H      -2.367797     -4.268763     11.079338
  H      -2.205428     -2.491588      9.333211
  H      -2.148363     -1.790119      7.196208
  N      -5.546863     -3.734699      5.919071
  H      -6.107484     -2.881837      5.881107
  H      -5.525254     -4.124206      6.861854
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873633241723
  N      -2.664638     -3.526652      3.100206
  C      -1.625231     -4.538408      2.856591
  C      -2.006984     -5.858632      3.497941
  N      -3.479436     -5.972006      3.482287
  C      -4.017912     -6.052135      2.103484
  C      -5.492404     -5.708011      2.160702
  N      -5.669302     -4.733699      3.236820
  Mo     -4.232833     -4.066144      4.476690
  N      -3.574362     -5.394418      6.006315
  C      -3.689264     -6.837350      5.755563
  C      -3.976760     -7.098393      4.291815
  H      -4.503342     -7.282496      6.351170
  H      -2.757980     -7.336160      6.072853
  H      -5.056269     -7.172954      4.118383
  H      -3.510344     -8.039849      3.955613
  H      -5.816891     -5.300554      1.187418
  H      -6.126778     -6.594393      2.350436
  H      -3.487509     -5.318274      1.488822
  H      -3.837510     -7.057167      1.688462
  H      -0.652587     -4.215122      3.264320
  H      -1.478023     -4.667511      1.769871
  H      -1.689442     -5.888465      4.545730
  H      -1.549126     -6.708983      2.964312
  C      -2.393520     -2.312545      2.537635
  C      -1.213844     -2.080906      1.789094
  C      -0.938246     -0.868119      1.149094
  C       0.344733     -0.789694      0.427682
  O       1.176204     -1.700417      0.396339
  C       0.659621      0.479933     -0.364678
  O      -0.088513      1.171334     -0.993085
  F       2.001333      0.728705     -0.368910
  C      -1.847945      0.217566      1.253707
  C      -2.988665      0.042695      1.994491
  C      -3.297908     -1.184589      2.649995
  C      -4.495658     -1.205464      3.376235
  O      -4.991583     -2.177420      4.046909
  C      -7.007581     -4.272894      3.347007
  C      -7.837533     -4.855454      4.310480
  C      -9.163088     -4.428017      4.464853
  C     -10.069500     -5.037460      5.457432
  O     -11.249833     -4.743919      5.593893
  C      -9.484451     -6.065152      6.441847
  O      -8.494431     -5.959486      7.101648
  F     -10.311900     -7.136232      6.574728
  C      -9.671524     -3.400493      3.639768
  C      -8.856712     -2.823894      2.684994
  C      -7.522079     -3.248614      2.523469
  C      -6.670263     -2.597578      1.504363
  O      -7.042675     -1.679945      0.787360
  C      -3.279219     -5.079633      7.310775
  C      -3.316583     -6.064942      8.329496
  C      -2.995071     -5.789443      9.663483
  C      -3.068199     -6.793835     10.742346
  O      -2.886949     -6.504293     11.929321
  C      -3.349734     -8.256638     10.394748
  O      -3.320849     -8.821338      9.334629
  F      -3.627904     -8.965256     11.526099
  C      -2.604716     -4.475165     10.038458
  C      -2.528161     -3.504482      9.073134
  C      -2.853932     -3.757034      7.712540
  C      -2.632892     -2.702463      6.799347
  O      -2.904812     -2.699316      5.566069
  H      -0.456507     -2.851896      1.677360
  H      -1.649144      1.165077      0.758900
  H      -3.702462      0.862663      2.098849
  H      -5.105297     -0.288609      3.375019
  H      -7.418272     -5.632703      4.946336
  H     -10.705086     -3.080789      3.774065
  H      -9.222384     -2.026001      2.036662
  H      -5.631051     -2.991245      1.429114
  H      -3.613641     -7.078345      8.091271
  H      -2.362958     -4.272606     11.080610
  H      -2.203601     -2.494585      9.335032
  H      -2.149533     -1.792030      7.198025
  N      -5.546996     -3.740041      5.922441
  H      -6.108345     -2.887627      5.885166
  H      -5.524198     -4.129541      6.865166
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873633827959
  N      -2.667050     -3.528021      3.103377
  C      -1.626160     -4.537794      2.858295
  C      -2.005039     -5.858816      3.499803
  N      -3.477365     -5.974873      3.484890
  C      -4.016014     -6.055827      2.106139
  C      -5.490806     -5.713526      2.163449
  N      -5.668563     -4.738363      3.238786
  Mo     -4.233392     -4.071061      4.480859
  N      -3.571108     -5.399190      6.009174
  C      -3.683358     -6.842142      5.757597
  C      -3.972561     -7.102426      4.294148
  H      -4.495602     -7.289680      6.353923
  H      -2.750522     -7.339178      6.073145
  H      -5.052267     -7.177544      4.122043
  H      -3.505821     -8.043248      3.956620
  H      -5.815972     -5.307482      1.189837
  H      -6.123999     -6.600559      2.354122
  H      -3.486645     -5.321379      1.491300
  H      -3.834206     -7.060681      1.691308
  H      -0.653561     -4.213017      3.264969
  H      -1.479913     -4.666392      1.771367
  H      -1.686864     -5.887932      4.547410
  H      -1.545883     -6.708308      2.965925
  C      -2.399059     -2.313213      2.540868
  C      -1.220764     -2.078949      1.790982
  C      -0.948309     -0.865362      1.151101
  C       0.333738     -0.784033      0.428411
  O       1.166842     -1.693271      0.395585
  C       0.645293      0.486510     -0.363666
  O      -0.104914      1.176899     -0.990751
  F       1.986551      0.737740     -0.369557
  C      -1.860107      0.218451      1.257199
  C      -2.999611      0.041000      1.999206
  C      -3.305641     -1.187117      2.654647
  C      -4.502650     -1.210629      3.382052
  O      -4.996036     -2.183689      4.053002
  C      -7.005475     -4.272589      3.343127
  C      -7.839983     -4.845098      4.308690
  C      -9.164838     -4.412849      4.455235
  C     -10.075406     -5.012234      5.450190
  O     -11.255733     -4.716348      5.580414
  C      -9.494442     -6.030989      6.446241
  O      -8.510780     -5.915944      7.113762
  F     -10.318299     -7.104863      6.579233
  C      -9.668413     -3.391102      3.620219
  C      -8.849019     -2.824168      2.663523
  C      -7.514883     -3.253137      2.510230
  C      -6.657440     -2.610141      1.490438
  O      -7.027233     -1.700773      0.761766
  C      -3.275367     -5.084793      7.313658
  C      -3.310095     -6.070681      8.331764
  C      -2.987362     -5.795507      9.665613
  C      -3.057785     -6.800687     10.743775
  O      -2.874480     -6.512216     11.930745
  C      -3.339271     -8.263279     10.395456
  O      -3.308339     -8.827690      9.335256
  F      -3.619572     -8.972261     11.526150
  C      -2.598467     -4.480900     10.040827
  C      -2.524651     -3.509478      9.075992
  C      -2.851740     -3.761719      7.715662
  C      -2.633858     -2.706227      6.802796
  O      -2.907524     -2.702872      5.569822
  H      -0.462046     -2.848426      1.678102
  H      -1.663834      1.166512      0.762451
  H      -3.714928      0.859501      2.104672
  H      -5.113955     -0.294861      3.381933
  H      -7.424867     -5.618428      4.952057
  H     -10.701621     -3.067859      3.748655
  H      -9.210429     -2.030404      2.007762
  H      -5.616527     -3.001354      1.426963
  H      -3.605567     -7.084458      8.093149
  H      -2.355610     -4.278624     11.082783
  H      -2.201266     -2.499250      9.338067
  H      -2.151696     -1.795066      7.201215
  N      -5.547029     -3.748638      5.928065
  H      -6.109491     -2.896908      5.891872
  H      -5.522320     -4.138036      6.870726
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873634270916
  N      -2.669266     -3.529337      3.106003
  C      -1.627027     -4.537382      2.859841
  C      -2.003534     -5.859165      3.501306
  N      -3.475739     -5.977371      3.487094
  C      -4.014581     -6.058949      2.108405
  C      -5.489610     -5.718110      2.165821
  N      -5.668055     -4.742152      3.240391
  Mo     -4.233850     -4.075209      4.484439
  N      -3.568255     -5.403193      6.011617
  C      -3.678302     -6.846166      5.759372
  C      -3.969227     -7.105778      4.296218
  H      -4.488982     -7.295708      6.356334
  H      -2.744125     -7.341669      6.073374
  H      -5.049174     -7.181070      4.125549
  H      -3.502569     -8.046208      3.957483
  H      -5.815327     -5.313377      1.191870
  H      -6.121803     -6.605695      2.357302
  H      -3.486043     -5.323998      1.493461
  H      -3.831679     -7.063649      1.693684
  H      -0.654595     -4.211228      3.265827
  H      -1.481368     -4.665517      1.772766
  H      -1.684715     -5.887886      4.548719
  H      -1.543388     -6.707888      2.967061
  C      -2.403877     -2.313936      2.543494
  C      -1.226755     -2.077510      1.792522
  C      -0.956928     -0.863300      1.152607
  C       0.324360     -0.779600      0.428909
  O       1.158644     -1.687783      0.394713
  C       0.633403      0.491797     -0.362595
  O      -0.118295      1.181828     -0.988316
  F       1.974401      0.744663     -0.369873
  C      -1.870558      0.218892      1.259822
  C      -3.009020      0.039330      2.002896
  C      -3.312297     -1.189411      2.658441
  C      -4.508561     -1.215014      3.387024
  O      -4.999789     -2.188910      4.058366
  C      -7.003712     -4.272128      3.339895
  C      -7.842154     -4.836336      4.306949
  C      -9.166336     -4.400003      4.446934
  C     -10.080391     -4.991403      5.443525
  O     -11.260726     -4.693866      5.568612
  C      -9.502715     -6.002826      6.448903
  O      -8.525444     -5.879061      7.124028
  F     -10.322126     -7.080377      6.579994
  C      -9.665698     -3.382836      3.604019
  C      -8.842355     -2.823827      2.645977
  C      -7.508756     -3.256507      2.499481
  C      -6.646550     -2.620210      1.479197
  O      -7.014043     -1.717697      0.741027
  C      -3.272051     -5.089073      7.316117
  C      -3.304436     -6.075435      8.333727
  C      -2.980815     -5.800441      9.667463
  C      -3.048623     -6.806307     10.745002
  O      -2.863346     -6.518748     11.931938
  C      -3.330118     -8.268800     10.396212
  O      -3.298654     -8.832803      9.335797
  F      -3.610712     -8.978227     11.526535
  C      -2.593461     -4.485466     10.042893
  C      -2.522059     -3.513442      9.078441
  C      -2.850048     -3.765529      7.718306
  C      -2.634746     -2.709255      6.805719
  O      -2.909486     -2.705783      5.572924
  H      -0.466787     -2.845628      1.678728
  H      -1.676468      1.167335      0.764959
  H      -3.725611      0.856605      2.109224
  H      -5.121145     -0.300083      3.387894
  H      -7.430685     -5.606559      4.956437
  H     -10.698552     -3.056582      3.727601
  H      -9.200038     -2.033321      1.984254
  H      -5.604384     -3.009506      1.425363
  H      -3.598419     -7.089554      8.094708
  H      -2.349813     -4.283347     11.084696
  H      -2.199890     -2.502867      9.340675
  H      -2.153803     -1.797452      7.204110
  N      -5.546853     -3.755727      5.933002
  H      -6.110067     -2.904449      5.897695
  H      -5.520422     -4.144767      6.875712
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873635256144
  N      -2.671148     -3.530555      3.107871
  C      -1.627757     -4.537246      2.861178
  C      -2.002641     -5.859739      3.502297
  N      -3.474748     -5.979293      3.488740
  C      -4.013821     -6.061172      2.110117
  C      -5.488989     -5.721265      2.167678
  N      -5.667843     -4.744552      3.241478
  Mo     -4.234084     -4.078228      4.487199
  N      -3.565970     -5.406089      6.013466
  C      -3.674447     -6.849091      5.760757
  C      -3.967137     -7.108132      4.297891
  H      -4.483924     -7.300091      6.358275
  H      -2.739217     -7.343414      6.073452
  H      -5.047381     -7.183054      4.128792
  H      -3.501120     -8.048504      3.958111
  H      -5.815107     -5.317736      1.193360
  H      -6.120438     -6.609257      2.359836
  H      -3.485819     -5.325826      1.495191
  H      -3.830274     -7.065744      1.695374
  H      -0.655658     -4.209921      3.267013
  H      -1.482153     -4.664961      1.774041
  H      -1.683154     -5.888560      4.549496
  H      -1.541980     -6.707827      2.967489
  C      -2.407603     -2.314728      2.545225
  C      -1.231342     -2.076826      1.793542
  C      -0.963430     -0.862277      1.153288
  C       0.317355     -0.776978      0.428979
  O       1.152181     -1.684721      0.393572
  C       0.625094      0.495186     -0.361537
  O      -0.127221      1.185684     -0.986018
  F       1.966089      0.748654     -0.369566
  C      -1.878545      0.218640      1.261000
  C      -3.016224      0.037659      2.004916
  C      -3.317378     -1.191371      2.660897
  C      -4.512879     -1.218268      3.390707
  O      -5.002415     -2.192573      4.062735
  C      -7.002437     -4.271309      3.337656
  C      -7.843905     -4.829734      4.305469
  C      -9.167514     -4.390405      4.440692
  C     -10.084035     -4.976993      5.437916
  O     -11.264469     -4.678982      5.559492
  C      -9.508316     -5.983457      6.449350
  O      -8.538211     -5.851290      7.132969
  F     -10.320991     -7.066892      6.574237
  C      -9.663700     -3.376094      3.592700
  C      -8.837326     -2.822485      2.634027
  C      -7.504265     -3.258088      2.492271
  C      -6.638576     -2.626556      1.471645
  O      -7.004423     -1.728945      0.726846
  C      -3.269513     -5.092119      7.317989
  C      -3.300001     -6.078821      8.335252
  C      -2.975992     -5.803831      9.668937
  C      -3.041409     -6.810236     10.745956
  O      -2.854328     -6.523387     11.932834
  C      -3.322992     -8.272761     10.397005
  O      -3.292575     -8.836266      9.336246
  F      -3.601991     -8.982663     11.527265
  C      -2.590300     -4.488437     10.044568
  C      -2.520829     -3.515985      9.080367
  C      -2.849084     -3.768115      7.720311
  C      -2.635521     -2.711237      6.807960
  O      -2.910271     -2.707749      5.575130
  H      -0.470286     -2.843803      1.679246
  H      -1.686159      1.167205      0.765716
  H      -3.733763      0.854044      2.111690
  H      -5.126244     -0.303850      3.392334
  H      -7.435310     -5.598024      4.959152
  H     -10.696257     -3.047621      3.712863
  H      -9.192106     -2.033990      1.968349
  H      -5.595638     -3.014637      1.424559
  H      -3.592598     -7.093243      8.095796
  H      -2.346319     -4.286315     11.086290
  H      -2.199933     -2.505045      9.342759
  H      -2.155894     -1.798895      7.206704
  N      -5.546291     -3.760576      5.937011
  H      -6.109664     -2.909365      5.902257
  H      -5.518418     -4.148821      6.879958
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873637110597
  N      -2.674828     -3.532945      3.111319
  C      -1.629323     -4.537195      2.863844
  C      -2.001318     -5.861074      3.504105
  N      -3.473255     -5.983054      3.491810
  C      -4.012748     -6.065420      2.113340
  C      -5.488148     -5.727084      2.171111
  N      -5.667684     -4.748899      3.243408
  Mo     -4.234740     -4.083809      4.492246
  N      -3.561970     -5.411410      6.016955
  C      -3.667537     -6.854443      5.763421
  C      -3.963679     -7.112510      4.301131
  H      -4.474651     -7.308113      6.362150
  H      -2.730347     -7.346655      6.073533
  H      -5.044508     -7.186618      4.135140
  H      -3.499052     -8.052888      3.959454
  H      -5.814959     -5.325892      1.196052
  H      -6.118317     -6.615743      2.364623
  H      -3.485644     -5.329379      1.498486
  H      -3.828198     -7.069757      1.698462
  H      -0.657957     -4.207704      3.269681
  H      -1.483532     -4.664044      1.776625
  H      -1.680455     -5.890447      4.550845
  H      -1.539854     -6.707877      2.967949
  C      -2.414552     -2.316381      2.548449
  C      -1.239818     -2.075814      1.795550
  C      -0.975434     -0.860683      1.154614
  C       0.304385     -0.772446      0.429139
  O       1.140111     -1.679426      0.391138
  C       0.609984      0.501437     -0.359025
  O      -0.143171      1.192996     -0.981322
  F       1.951005      0.756010     -0.367754
  C      -1.893274      0.217890      1.263118
  C      -3.029545      0.034363      2.008538
  C      -3.326818     -1.195165      2.665381
  C      -4.520830     -1.224326      3.397560
  O      -5.007300     -2.199292      4.070988
  C      -7.000159     -4.269494      3.333484
  C      -7.847157     -4.817092      4.302711
  C      -9.169585     -4.372194      4.429227
  C     -10.090263     -4.950331      5.427650
  O     -11.270730     -4.651488      5.543718
  C      -9.517712     -5.948316      6.449186
  O      -8.563792     -5.798848      7.151365
  F     -10.313869     -7.045810      6.557523
  C      -9.659965     -3.363126      3.572125
  C      -8.828028     -2.819559      2.612290
  C      -7.496085     -3.260688      2.479112
  C      -6.624176     -2.638205      1.457553
  O      -6.987080     -1.749802      0.700635
  C      -3.264852     -5.097584      7.321436
  C      -3.291640     -6.084913      8.338075
  C      -2.966791     -5.809935      9.671624
  C      -3.027541     -6.817272     10.747714
  O      -2.836784     -6.531634     11.934428
  C      -3.309528     -8.279724     10.398503
  O      -3.281526     -8.842422      9.337140
  F      -3.585585     -8.990386     11.528731
  C      -2.584285     -4.493666     10.047536
  C      -2.518656     -3.520436      9.083828
  C      -2.847469     -3.772672      7.723904
  C      -2.637207     -2.714769      6.811940
  O      -2.911778     -2.711409      5.578978
  H      -0.476743     -2.840681      1.680387
  H      -1.703939      1.166640      0.767026
  H      -3.748826      0.849117      2.116054
  H      -5.135506     -0.310772      3.400639
  H      -7.443929     -5.581794      4.964097
  H     -10.691907     -3.030513      3.686083
  H      -9.177410     -2.034779      1.939401
  H      -5.579962     -3.024077      1.422544
  H      -3.581645     -7.099925      8.097892
  H      -2.339588     -4.291488     11.089074
  H      -2.200276     -2.508784      9.346543
  H      -2.160216     -1.801326      7.211329
  N      -5.545353     -3.769495      5.944409
  H      -6.108777     -2.918236      5.910852
  H      -5.514703     -4.156261      6.887806
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873640568593
  N      -2.686944     -3.540442      3.123174
  C      -1.634825     -4.536752      2.872548
  C      -1.996975     -5.864922      3.510486
  N      -3.468349     -5.995407      3.502114
  C      -4.008956     -6.079690      2.124076
  C      -5.485104     -5.746553      2.182236
  N      -5.667004     -4.763898      3.250046
  Mo     -4.237420     -4.102477      4.508960
  N      -3.549212     -5.429204      6.028559
  C      -3.645206     -6.872218      5.772158
  C      -3.952010     -7.127224      4.311752
  H      -4.444402     -7.334678      6.374874
  H      -2.701750     -7.357666      6.073805
  H      -5.034515     -7.199501      4.155156
  H      -3.491018     -8.067217      3.964097
  H      -5.814008     -5.352503      1.204987
  H      -6.111261     -6.637256      2.379978
  H      -3.484782     -5.341569      1.509239
  H      -3.820929     -7.083325      1.709032
  H      -0.665496     -4.200479      3.277739
  H      -1.489160     -4.660786      1.784960
  H      -1.671896     -5.895477      4.555810
  H      -1.532513     -6.707513      2.970272
  C      -2.437734     -2.321496      2.559843
  C      -1.268153     -2.071832      1.802705
  C      -1.015662     -0.854601      1.160124
  C       0.260713     -0.756310      0.430414
  O       1.100197     -1.659904      0.384337
  C       0.557884      0.522900     -0.351309
  O      -0.199230      1.216462     -0.966569
  F       1.898586      0.782250     -0.363457
  C      -1.942256      0.216272      1.271957
  C      -3.073783      0.024010      2.022280
  C      -3.358279     -1.207457      2.681249
  C      -4.547670     -1.244630      3.420610
  O      -5.024017     -2.222107      4.098061
  C      -6.992191     -4.264041      3.319204
  C      -7.857004     -4.774589      4.293064
  C      -9.175100     -4.311539      4.390455
  C     -10.109165     -4.859197      5.393881
  O     -11.289210     -4.556180      5.492174
  C      -9.547683     -5.827601      6.449350
  O      -8.647961     -5.623536      7.205993
  F     -10.288830     -6.966646      6.512724
  C      -9.646264     -3.321531      3.502341
  C      -8.796378     -2.812576      2.538582
  C      -7.468377     -3.271338      2.434427
  C      -6.576089     -2.679523      1.410186
  O      -6.928809     -1.823386      0.613121
  C      -3.249519     -5.115995      7.332825
  C      -3.264393     -6.105358      8.347310
  C      -2.936107     -5.830735      9.680327
  C      -2.982525     -6.840920     10.753473
  O      -2.780203     -6.559056     11.939593
  C      -3.266160     -8.302758     10.403149
  O      -3.243553     -8.863369      9.340274
  F      -3.536385     -9.015496     11.532958
  C      -2.562895     -4.511933     10.057046
  C      -2.509716     -3.536169      9.095106
  C      -2.841382     -3.788377      7.735766
  C      -2.642572     -2.727229      6.825028
  O      -2.918462     -2.724117      5.592000
  H      -0.498756     -2.829930      1.684339
  H      -1.762873      1.165923      0.773945
  H      -3.798820      0.833257      2.132688
  H      -5.167039     -0.334218      3.428450
  H      -7.471383     -5.526114      4.980173
  H     -10.675866     -2.975358      3.595363
  H      -9.128010     -2.041460      1.841331
  H      -5.528120     -3.056494      1.415249
  H      -3.546531     -7.122153      8.105091
  H      -2.315198     -4.309814     11.097878
  H      -2.198820     -2.522448      9.358828
  H      -2.173392     -1.810309      7.225653
  N      -5.543274     -3.800238      5.968536
  H      -6.107512     -2.949251      5.939401
  H      -5.503312     -4.182951      6.913033
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873669912989
  N      -2.699289     -3.548242      3.135643
  C      -1.639913     -4.535653      2.881512
  C      -1.990942     -5.868395      3.517042
  N      -3.461620     -6.008907      3.512473
  C      -4.003116     -6.095202      2.134819
  C      -5.480120     -5.767866      2.193102
  N      -5.664868     -4.780575      3.256339
  Mo     -4.239757     -4.123285      4.526397
  N      -3.535172     -5.449280      6.040430
  C      -3.619846     -6.892106      5.780387
  C      -3.937532     -7.143736      4.322025
  H      -4.409974     -7.364843      6.387130
  H      -2.669522     -7.369825      6.072771
  H      -5.021617     -7.214866      4.175016
  H      -3.479670     -8.082898      3.967978
  H      -5.811068     -5.381381      1.213572
  H      -6.102007     -6.660681      2.395326
  H      -3.482157     -5.354722      1.520121
  H      -3.811088     -7.097961      1.719446
  H      -0.672786     -4.192009      3.285879
  H      -1.494560     -4.656573      1.793499
  H      -1.661691     -5.899862      4.560940
  H      -1.522669     -6.706196      2.972647
  C      -2.463000     -2.326946      2.571557
  C      -1.299259     -2.066773      1.809668
  C      -1.060816     -0.847391      1.165098
  C       0.211572     -0.737114      0.430733
  O       1.056342     -1.635716      0.376123
  C       0.497983      0.547956     -0.344563
  O      -0.264362      1.241587     -0.953282
  F       1.837741      0.814816     -0.359646
  C      -1.997601      0.214386      1.280142
  C      -3.123832      0.011988      2.035655
  C      -3.393487     -1.221504      2.697239
  C      -4.577644     -1.267932      3.444551
  O      -5.041636     -2.247820      4.127658
  C      -6.981548     -4.258765      3.302836
  C      -7.864040     -4.728996      4.281368
  C      -9.176172     -4.246275      4.349538
  C     -10.122274     -4.757794      5.361207
  O     -11.300655     -4.448019      5.443451
  C      -9.571524     -5.692020      6.452598
  O      -8.730594     -5.431658      7.256940
  F     -10.252377     -6.869651      6.482232
  C      -9.627342     -3.277631      3.429587
  C      -8.759734     -2.806627      2.461567
  C      -7.436808     -3.283764      2.387087
  C      -6.524078     -2.724671      1.360227
  O      -6.866252     -1.905043      0.521994
  C      -3.233781     -5.136847      7.344726
  C      -3.237795     -6.128229      8.356820
  C      -2.907654     -5.854127      9.689752
  C      -2.941675     -6.866872     10.759950
  O      -2.728600     -6.588643     11.945532
  C      -3.228899     -8.327467     10.408434
  O      -3.214797     -8.885772      9.343915
  F      -3.492100     -9.042604     11.538154
  C      -2.543725     -4.532893     10.067629
  C      -2.502013     -3.554597      9.107716
  C      -2.835535     -3.806538      7.748623
  C      -2.648228     -2.742211      6.839327
  O      -2.925810     -2.739291      5.606217
  H      -0.522688     -2.817112      1.688175
  H      -1.829573      1.164989      0.780010
  H      -3.855746      0.814624      2.148951
  H      -5.202782     -0.361472      3.457342
  H      -7.496648     -5.465454      4.994876
  H     -10.653502     -2.916483      3.501651
  H      -9.072810     -2.050796      1.739418
  H      -5.473211     -3.090557      1.405567
  H      -3.512154     -7.146670      8.112430
  H      -2.294017     -4.330899     11.108009
  H      -2.198887     -2.538908      9.372944
  H      -2.186957     -1.821793      7.241032
  N      -5.540764     -3.835402      5.993827
  H      -6.105591     -2.984500      5.970684
  H      -5.490660     -4.214988      6.938848
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873616272354
  N      -2.711982     -3.556527      3.147100
  C      -1.645317     -4.535031      2.890005
  C      -1.985679     -5.872502      3.522387
  N      -3.455622     -6.022485      3.521709
  C      -3.997928     -6.110603      2.144403
  C      -5.475661     -5.788524      2.202585
  N      -5.662970     -4.796218      3.260855
  Mo     -4.242211     -4.143906      4.542531
  N      -3.521500     -5.468802      6.051200
  C      -3.594645     -6.911377      5.787500
  C      -3.924221     -7.159774      4.331545
  H      -4.375082     -7.394529      6.398597
  H      -2.637318     -7.381050      6.070010
  H      -5.009977     -7.228829      4.194999
  H      -3.470657     -8.098629      3.971121
  H      -5.808347     -5.410056      1.220553
  H      -6.093470     -6.683226      2.409519
  H      -3.479827     -5.367951      1.529943
  H      -3.802296     -7.112544      1.728685
  H      -0.680764     -4.184108      3.294358
  H      -1.499536     -4.652547      1.801655
  H      -1.651957     -5.905794      4.564700
  H      -1.514120     -6.705304      2.973133
  C      -2.488108     -2.332951      2.582493
  C      -1.329908     -2.062437      1.816579
  C      -1.105175     -0.841127      1.169931
  C       0.163519     -0.719212      0.431617
  O       1.012894     -1.613331      0.368363
  C       0.440597      0.572006     -0.335955
  O      -0.326103      1.267858     -0.936642
  F       1.779877      0.844097     -0.354671
  C      -2.052186      0.211405      1.287557
  C      -3.173340     -0.000926      2.047812
  C      -3.428418     -1.236151      2.712114
  C      -4.607325     -1.291497      3.467261
  O      -5.059072     -2.273401      4.156266
  C      -6.970557     -4.253241      3.286210
  C      -7.868647     -4.684189      4.268934
  C      -9.173942     -4.182776      4.310572
  C     -10.128895     -4.659562      5.331388
  O     -11.305233     -4.343906      5.401889
  C      -9.585104     -5.559213      6.454976
  O      -8.815196     -5.239934      7.306685
  F     -10.187621     -6.779410      6.447593
  C      -9.606928     -3.235021      3.362227
  C      -8.723640     -2.800697      2.390329
  C      -7.406535     -3.295311      2.342639
  C      -6.475729     -2.767485      1.312953
  O      -6.808818     -1.985060      0.436993
  C      -3.219196     -5.156906      7.355598
  C      -3.213024     -6.150062      8.365412
  C      -2.882388     -5.876223      9.698506
  C      -2.904876     -6.891192     10.765865
  O      -2.681200     -6.616308     11.950771
  C      -3.196737     -8.350469     10.413676
  O      -3.193069     -8.906624      9.347629
  F      -3.451693     -9.067724     11.543661
  C      -2.528336     -4.552435     10.077631
  C      -2.497504     -3.571857      9.119677
  C      -2.831558     -3.823808      7.760520
  C      -2.655255     -2.756456      6.852721
  O      -2.932999     -2.753884      5.619162
  H      -0.546015     -2.804783      1.692474
  H      -1.895314      1.162716      0.785183
  H      -3.912049      0.795112      2.163605
  H      -5.237956     -0.388882      3.484812
  H      -7.518263     -5.405558      5.006673
  H     -10.629052     -2.859389      3.415594
  H      -9.019285     -2.059733      1.645753
  H      -5.422858     -3.120976      1.394509
  H      -3.479294     -7.170127      8.118731
  H      -2.277639     -4.350298     11.117750
  H      -2.202740     -2.554144      9.386617
  H      -2.202866     -1.832402      7.256123
  N      -5.538083     -3.869998      6.017898
  H      -6.101756     -3.018020      6.001213
  H      -5.477301     -4.245733      6.963649
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873681604712
  N      -2.698381     -3.551152      3.134583
  C      -1.637601     -4.537475      2.881525
  C      -1.987981     -5.871003      3.515681
  N      -3.458766     -6.011879      3.511719
  C      -3.999708     -6.097342      2.133935
  C      -5.476228     -5.768302      2.190730
  N      -5.661098     -4.779592      3.252932
  Mo     -4.237330     -4.126960      4.526025
  N      -3.531819     -5.452508      6.040405
  C      -3.613911     -6.895373      5.779454
  C      -3.934527     -7.146347      4.321835
  H      -4.401519     -7.370086      6.387652
  H      -2.662151     -7.372027      6.069056
  H      -5.019011     -7.215870      4.177024
  H      -3.478786     -8.086190      3.966887
  H      -5.805388     -5.383322      1.210217
  H      -6.099473     -6.659856      2.393782
  H      -3.477923     -5.356938      1.519915
  H      -3.808098     -7.100018      1.718128
  H      -0.671392     -4.193081      3.287457
  H      -1.490699     -4.657582      1.793677
  H      -1.657620     -5.904619      4.559106
  H      -1.520170     -6.707660      2.969157
  C      -2.464726     -2.330280      2.570047
  C      -1.301261     -2.067594      1.808089
  C      -1.067089     -0.848720      1.161891
  C       0.205558     -0.735499      0.427663
  O       1.051450     -1.631939      0.371990
  C       0.491127      0.551647     -0.345759
  O      -0.271675      1.245169     -0.953535
  F       1.830263      0.819535     -0.359404
  C      -2.007277      0.210107      1.274247
  C      -3.133181      0.005376      2.029953
  C      -3.398691     -1.227472      2.693929
  C      -4.582117     -1.275130      3.443754
  O      -5.041027     -2.253061      4.131735
  C      -6.977354     -4.254358      3.298333
  C      -7.858454     -4.725465      4.277533
  C      -9.169074     -4.241731      4.350935
  C     -10.108727     -4.752229      5.369296
  O     -11.286537     -4.440354      5.460376
  C      -9.551489     -5.685648      6.457795
  O      -8.730627     -5.413084      7.279602
  F     -10.203089     -6.880990      6.464217
  C      -9.621753     -3.270987      3.434208
  C      -8.755867     -2.798682      2.464720
  C      -7.433239     -3.275701      2.384964
  C      -6.525056     -2.713024      1.355525
  O      -6.872967     -1.893640      0.516959
  C      -3.233140     -5.139378      7.344639
  C      -3.239383     -6.130579      8.357153
  C      -2.915182     -5.855501      9.691038
  C      -2.953104     -6.867456     10.762398
  O      -2.741839     -6.587566     11.947429
  C      -3.244725     -8.327527     10.412781
  O      -3.240710     -8.886209      9.348685
  F      -3.501743     -9.042089     11.544678
  C      -2.553759     -4.533483     10.069526
  C      -2.509924     -3.555499      9.109698
  C      -2.838444     -3.808189      7.749422
  C      -2.649989     -2.743976      6.840438
  O      -2.923280     -2.742011      5.606705
  H      -0.522351     -2.815784      1.688446
  H      -1.842045      1.160272      0.772410
  H      -3.867648      0.805845      2.141822
  H      -5.209191     -0.370122      3.456159
  H      -7.489156     -5.463113      4.989260
  H     -10.646985     -2.908015      3.510150
  H      -9.070159     -2.040895      1.745148
  H      -5.473536     -3.078526      1.394604
  H      -3.512369     -7.149386      8.113035
  H      -2.308280     -4.330697     11.110767
  H      -2.209556     -2.539267      9.375951
  H      -2.191772     -1.822455      7.243181
  N      -5.536824     -3.840377      5.995203
  H      -6.098214     -2.986887      5.975911
  H      -5.483215     -4.220145      6.940036
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873691178176
  N      -2.698614     -3.548943      3.134915
  C      -1.639282     -4.536601      2.881647
  C      -1.990855     -5.869040      3.517361
  N      -3.461691     -6.009400      3.512328
  C      -4.002424     -6.095915      2.134502
  C      -5.479065     -5.766924      2.191101
  N      -5.663905     -4.780256      3.255043
  Mo     -4.240368     -4.123502      4.524961
  N      -3.535909     -5.448785      6.040309
  C      -3.621094     -6.891614      5.780552
  C      -3.938036     -7.143856      4.322220
  H      -4.411194     -7.363683      6.387761
  H      -2.671140     -7.370183      6.072946
  H      -5.021918     -7.215500      4.173861
  H      -3.479542     -8.083084      3.969133
  H      -5.808031     -5.378936      1.211571
  H      -6.102808     -6.658595      2.392345
  H      -3.480578     -5.356238      1.519612
  H      -3.810819     -7.098974      1.719645
  H      -0.672176     -4.193418      3.286510
  H      -1.493451     -4.657567      1.793716
  H      -1.661906     -5.900874      4.561324
  H      -1.522696     -6.706778      2.972754
  C      -2.462523     -2.327970      2.571369
  C      -1.297910     -2.066939      1.810322
  C      -1.060252     -0.847606      1.166188
  C       0.212983     -0.736526      0.432540
  O       1.059054     -1.633313      0.379900
  C       0.498278      0.548396     -0.344943
  O      -0.265415      1.239812     -0.954340
  F       1.837223      0.816605     -0.360362
  C      -1.997573      0.213663      1.279966
  C      -3.124470      0.010477      2.034482
  C      -3.393743     -1.222982      2.695953
  C      -4.578827     -1.269859      3.442540
  O      -5.042095     -2.249183      4.126214
  C      -6.981152     -4.258252      3.301119
  C      -7.862505     -4.730913      4.279231
  C      -9.174224     -4.247955      4.351427
  C     -10.117097     -4.757824      5.366541
  O     -11.293739     -4.441552      5.455910
  C      -9.566668     -5.698872      6.451420
  O      -8.722757     -5.446423      7.255586
  F     -10.251649     -6.874766      6.477245
  C      -9.625737     -3.276602      3.434284
  C      -8.759449     -2.804259      2.465776
  C      -7.436506     -3.281279      2.387299
  C      -6.526739     -2.721327      1.359158
  O      -6.869547     -1.896006      0.525745
  C      -3.234496     -5.135848      7.344112
  C      -3.238764     -6.127120      8.356626
  C      -2.908786     -5.852761      9.689357
  C      -2.944494     -6.865050     10.760604
  O      -2.732480     -6.585529     11.945759
  C      -3.232696     -8.325338     10.409524
  O      -3.218289     -8.884661      9.345818
  F      -3.499088     -9.039411     11.539922
  C      -2.543885     -4.531613     10.066893
  C      -2.501765     -3.553573      9.106912
  C      -2.835779     -3.805575      7.747887
  C      -2.648959     -2.741587      6.838226
  O      -2.927529     -2.739267      5.605460
  H      -0.521244     -2.817374      1.690171
  H      -1.829550      1.164411      0.780192
  H      -3.857163      0.812510      2.146997
  H      -5.205012     -0.364091      3.453907
  H      -7.493400     -5.469152      4.990072
  H     -10.651314     -2.914297      3.508801
  H      -9.073628     -2.046990      1.745613
  H      -5.477076     -3.091514      1.396948
  H      -3.512982     -7.145867      8.113322
  H      -2.293929     -4.329567     11.107209
  H      -2.198082     -2.537986      9.371883
  H      -2.187581     -1.820697      7.238794
  N      -5.541854     -3.835934      5.992013
  H      -6.107868     -2.985774      5.970782
  H      -5.490749     -4.218174      6.936126
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873697928101
  N      -2.697415     -3.549255      3.134712
  C      -1.637680     -4.536730      2.882250
  C      -1.989606     -5.869527      3.517119
  N      -3.460530     -6.009509      3.512188
  C      -4.001172     -6.095312      2.134355
  C      -5.477577     -5.765179      2.190736
  N      -5.661924     -4.777825      3.254287
  Mo     -4.238370     -4.123695      4.525276
  N      -3.534553     -5.449569      6.040371
  C      -3.619558     -6.892300      5.780065
  C      -3.937221     -7.143943      4.321839
  H      -4.409203     -7.364716      6.387528
  H      -2.669452     -7.371045      6.071705
  H      -5.021228     -7.214872      4.173943
  H      -3.479504     -8.083378      3.968301
  H      -5.806048     -5.377685      1.210891
  H      -6.102059     -6.656200      2.392470
  H      -3.478760     -5.355805      1.519747
  H      -3.810238     -7.098374      1.719183
  H      -0.671026     -4.193475      3.288145
  H      -1.490851     -4.657328      1.794427
  H      -1.660368     -5.902539      4.560933
  H      -1.521931     -6.706919      2.971563
  C      -2.462351     -2.328759      2.569992
  C      -1.297933     -2.067374      1.808703
  C      -1.062212     -0.848882      1.162410
  C       0.210980     -0.736979      0.428770
  O       1.058095     -1.632672      0.376590
  C       0.495368      0.548127     -0.349060
  O      -0.268436      1.237557     -0.960480
  F       1.833824      0.818629     -0.362038
  C      -2.001229      0.211084      1.273760
  C      -3.127854      0.007670      2.028693
  C      -3.395078     -1.224812      2.692758
  C      -4.579052     -1.271308      3.441363
  O      -5.039483     -2.249018      4.129237
  C      -6.979056     -4.255273      3.301085
  C      -7.859890     -4.730250      4.278580
  C      -9.171382     -4.247777      4.353002
  C     -10.111364     -4.760196      5.369504
  O     -11.287830     -4.444802      5.463316
  C      -9.557352     -5.703144      6.450740
  O      -8.724542     -5.445381      7.264682
  F     -10.225481     -6.889195      6.460004
  C      -9.624009     -3.274594      3.438586
  C      -8.758354     -2.799805      2.470565
  C      -7.435248     -3.276046      2.389847
  C      -6.527096     -2.713147      1.361699
  O      -6.872119     -1.887209      0.529580
  C      -3.234268     -5.136778      7.344460
  C      -3.240677     -6.127979      8.357022
  C      -2.913719     -5.853524      9.690476
  C      -2.952140     -6.865372     10.762107
  O      -2.741348     -6.585343     11.947388
  C      -3.242968     -8.325149     10.411585
  O      -3.234563     -8.884261      9.347705
  F      -3.505050     -9.039466     11.542984
  C      -2.549289     -4.532281     10.068482
  C      -2.505081     -3.554372      9.108558
  C      -2.836400     -3.806404      7.748833
  C      -2.647754     -2.742629      6.839435
  O      -2.923903     -2.740383      5.606108
  H      -0.520152     -2.816914      1.690234
  H      -1.834566      1.161092      0.772088
  H      -3.861709      0.808834      2.139775
  H      -5.205949     -0.366065      3.452012
  H      -7.489883     -5.469866      4.987694
  H     -10.649502     -2.912397      3.514785
  H      -9.073173     -2.040911      1.752384
  H      -5.477288     -3.083330      1.396353
  H      -3.515168     -7.146594      8.113610
  H      -2.301629     -4.330072     11.109323
  H      -2.202097     -2.538740      9.374160
  H      -2.186981     -1.821765      7.240767
  N      -5.538992     -3.836109      5.993357
  H      -6.102742     -2.984371      5.973602
  H      -5.486633     -4.218064      6.937409
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6590.859074098133
  N      -2.696853     -3.549306      3.135431
  C      -1.636899     -4.536577      2.883362
  C      -1.988981     -5.869595      3.517762
  N      -3.459981     -6.009624      3.512743
  C      -4.000343     -6.095456      2.134843
  C      -5.476615     -5.764646      2.190821
  N      -5.660560     -4.776436      3.253828
  Mo     -4.237826     -4.124043      4.525869
  N      -3.533911     -5.450257      6.040974
  C      -3.618652     -6.892881      5.780297
  C      -3.936754     -7.144183      4.322194
  H      -4.407656     -7.365753      6.388210
  H      -2.668303     -7.371676      6.071167
  H      -5.020757     -7.215016      4.174176
  H      -3.479124     -8.083611      3.968502
  H      -5.804707     -5.377549      1.210730
  H      -6.101681     -6.655080      2.393195
  H      -3.477537     -5.356329      1.520097
  H      -3.809714     -7.098663      1.719881
  H      -0.670413     -4.193451      3.289799
  H      -1.489580     -4.656895      1.795580
  H      -1.659686     -5.903280      4.561510
  H      -1.521468     -6.706698      2.971618
  C      -2.462782     -2.329094      2.570039
  C      -1.298336     -2.067063      1.808842
  C      -1.064301     -0.849171      1.160968
  C       0.209045     -0.736425      0.427652
  O       1.057699     -1.630668      0.377192
  C       0.491687      0.547953     -0.352383
  O      -0.273282      1.235184     -0.964827
  F       1.829636      0.820188     -0.366047
  C      -2.004846      0.209635      1.270382
  C      -3.131273      0.005767      2.025507
  C      -3.396797     -1.226061      2.691460
  C      -4.580156     -1.272643      3.441081
  O      -5.038584     -2.249324      4.131858
  C      -6.977522     -4.253190      3.300252
  C      -7.858314     -4.728058      4.277868
  C      -9.169487     -4.245194      4.352979
  C     -10.107421     -4.756973      5.371585
  O     -11.282852     -4.439273      5.470219
  C      -9.552046     -5.702553      6.449624
  O      -8.728443     -5.442258      7.271971
  F     -10.208081     -6.895658      6.444614
  C      -9.622357     -3.271945      3.438847
  C      -8.756821     -2.797396      2.470569
  C      -7.433692     -3.273602      2.389355
  C      -6.526062     -2.710466      1.360785
  O      -6.871769     -1.884737      0.528698
  C      -3.234010     -5.137702      7.345191
  C      -3.241054     -6.129089      8.357503
  C      -2.915347     -5.854885      9.691332
  C      -2.955101     -6.866687     10.763011
  O      -2.745122     -6.586530     11.948446
  C      -3.246766     -8.325995     10.412174
  O      -3.239567     -8.885078      9.348297
  F      -3.508696     -9.040616     11.543753
  C      -2.551221     -4.533623     10.069763
  C      -2.506376     -3.555528      9.110107
  C      -2.836723     -3.807292      7.750062
  C      -2.647847     -2.743465      6.840912
  O      -2.923315     -2.741300      5.607366
  H      -0.519629     -2.815893      1.692038
  H      -1.839357      1.159143      0.767412
  H      -3.866219      0.806084      2.135423
  H      -5.208005     -0.368081      3.450696
  H      -7.487947     -5.467775      4.986798
  H     -10.647626     -2.909200      3.515448
  H      -9.071681     -2.038394      1.752507
  H      -5.476251     -3.080881      1.394160
  H      -3.515378     -7.147731      8.114028
  H      -2.304438     -4.331564     11.110847
  H      -2.203801     -2.539889      9.376148
  H      -2.187628     -1.822398      7.242367
  N      -5.538433     -3.837535      5.994465
  H      -6.101285     -2.985141      5.976716
  H      -5.485002     -4.220878      6.937971
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873665602377
  N      -2.692975     -3.549757      3.140259
  C      -1.631501     -4.535611      2.890914
  C      -1.984639     -5.870182      3.522079
  N      -3.456174     -6.010547      3.516487
  C      -3.994630     -6.096588      2.138142
  C      -5.469961     -5.761071      2.191393
  N      -5.650997     -4.766923      3.250624
  Mo     -4.233979     -4.126568      4.529882
  N      -3.529389     -5.455137      6.045045
  C      -3.612381     -6.897017      5.781807
  C      -3.933494     -7.145974      4.324555
  H      -4.396950     -7.372990      6.392832
  H      -2.660387     -7.376196      6.067352
  H      -5.017455     -7.216197      4.175642
  H      -3.476417     -8.085336      3.969816
  H      -5.795467     -5.376730      1.209619
  H      -6.099087     -6.647383      2.398241
  H      -3.469107     -5.360117      1.522406
  H      -3.806137     -7.100811      1.724642
  H      -0.666176     -4.193382      3.301091
  H      -1.480807     -4.653987      1.803419
  H      -1.654936     -5.908511      4.565353
  H      -1.518252     -6.705266      2.971866
  C      -2.465866     -2.331479      2.570299
  C      -1.301255     -2.064747      1.809801
  C      -1.078990     -0.851040      1.151112
  C       0.195412     -0.732177      0.420102
  O       1.054798     -1.616071      0.381532
  C       0.465915      0.547117     -0.374994
  O      -0.307064      1.219031     -0.994393
  F       1.800260      0.831425     -0.393361
  C      -2.030215      0.199445      1.247171
  C      -3.155281     -0.007755      2.003547
  C      -3.408928     -1.234980      2.682463
  C      -4.588031     -1.282270      3.439094
  O      -5.032251     -2.251662      4.149879
  C      -6.966744     -4.238785      3.294494
  C      -7.847138     -4.712792      4.273083
  C      -9.156070     -4.227204      4.353097
  C     -10.079463     -4.734408      5.386419
  O     -11.246970     -4.400669      5.518808
  C      -9.515072     -5.698324      6.441953
  O      -8.758502     -5.426214      7.322056
  F     -10.083193     -6.933314      6.337636
  C      -9.610725     -3.253582      3.440892
  C      -8.746125     -2.780821      2.470672
  C      -7.422841     -3.256775      2.385911
  C      -6.518962     -2.692056      1.354276
  O      -6.869541     -1.867904      0.522359
  C      -3.232075     -5.144203      7.350124
  C      -3.243676     -6.136798      8.360783
  C      -2.926662     -5.864227      9.697164
  C      -2.976131     -6.875488     10.769307
  O      -2.772016     -6.594255     11.955777
  C      -3.273751     -8.331550     10.416535
  O      -3.272819     -8.891217      9.352972
  F      -3.537153     -9.047480     11.549299
  C      -2.564465     -4.542868     10.078427
  C      -2.515075     -3.563570      9.120568
  C      -2.838710     -3.813544      7.758358
  C      -2.648196     -2.749416      6.850875
  O      -2.919009     -2.747816      5.615835
  H      -0.516064     -2.808429      1.704527
  H      -1.872912      1.145472      0.735331
  H      -3.897856      0.786514      2.105447
  H      -5.222652     -0.382631      3.441601
  H      -7.474186     -5.453153      4.980743
  H     -10.634407     -2.887009      3.520370
  H      -9.061351     -2.021141      1.753396
  H      -5.469155     -3.064034      1.378688
  H      -3.517014     -7.155610      8.116979
  H      -2.323825     -4.341787     11.121169
  H      -2.215259     -2.547889      9.389562
  H      -2.191749     -1.826955      7.253121
  N      -5.534365     -3.847470      6.002134
  H      -6.090898     -2.990637      5.998408
  H      -5.473410     -4.240469      6.941743
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873703595753
  N      -2.696902     -3.549278      3.135518
  C      -1.636947     -4.536549      2.883462
  C      -1.989039     -5.869566      3.517858
  N      -3.460040     -6.009580      3.512830
  C      -4.000399     -6.095403      2.134925
  C      -5.476668     -5.764577      2.190898
  N      -5.660603     -4.776399      3.253935
  Mo     -4.237859     -4.123995      4.525972
  N      -3.533933     -5.450231      6.041049
  C      -3.618751     -6.892852      5.780377
  C      -3.936821     -7.144148      4.322263
  H      -4.407804     -7.365672      6.388270
  H      -2.668437     -7.371696      6.071281
  H      -5.020820     -7.214992      4.174220
  H      -3.479174     -8.083568      3.968571
  H      -5.804753     -5.377433      1.210821
  H      -6.101744     -6.655013      2.393233
  H      -3.477577     -5.356288      1.520178
  H      -3.809786     -7.098615      1.719968
  H      -0.670464     -4.193423      3.289905
  H      -1.489621     -4.656869      1.795680
  H      -1.659758     -5.903242      4.561612
  H      -1.521527     -6.706676      2.971726
  C      -2.462822     -2.329075      2.570096
  C      -1.298381     -2.067080      1.808890
  C      -1.064335     -0.849212      1.160964
  C       0.208999     -0.736499      0.427636
  O       1.057688     -1.630725      0.377271
  C       0.491586      0.547802     -0.352527
  O      -0.273405      1.234943     -0.965048
  F       1.829528      0.820104     -0.366207
  C      -2.004879      0.209601      1.270352
  C      -3.131294      0.005773      2.025502
  C      -3.396822     -1.226030      2.691506
  C      -4.580156     -1.272577      3.441154
  O      -5.038589     -2.249239      4.131973
  C      -6.977549     -4.253130      3.300325
  C      -7.858450     -4.727986      4.277858
  C      -9.169633     -4.245105      4.352806
  C     -10.107723     -4.756960      5.371231
  O     -11.283165     -4.439285      5.469723
  C      -9.552535     -5.702724      6.449210
  O      -8.729269     -5.442489      7.271901
  F     -10.208262     -6.895997      6.443564
  C      -9.622386     -3.271817      3.438661
  C      -8.756744     -2.797285      2.470474
  C      -7.433634     -3.273561      2.389384
  C      -6.525884     -2.710518      1.360864
  O      -6.871448     -1.884738      0.528790
  C      -3.233964     -5.137698      7.345265
  C      -3.240943     -6.129094      8.357566
  C      -2.915111     -5.854909      9.691377
  C      -2.954753     -6.866722     10.763042
  O      -2.744729     -6.586578     11.948476
  C      -3.246343     -8.326042     10.412204
  O      -3.239058     -8.885122      9.348324
  F      -3.508296     -9.040674     11.543766
  C      -2.550951     -4.533655     10.069793
  C      -2.506163     -3.555554      9.110141
  C      -2.836611     -3.807302      7.750120
  C      -2.647758     -2.743477      6.840966
  O      -2.923296     -2.741295      5.607433
  H      -0.519679     -2.815919      1.692109
  H      -1.839392      1.159091      0.767343
  H      -3.866229      0.806104      2.135402
  H      -5.208002     -0.368011      3.450746
  H      -7.488187     -5.467733      4.986810
  H     -10.647661     -2.909066      3.515149
  H      -9.071513     -2.038282      1.752374
  H      -5.476107     -3.081010      1.394333
  H      -3.515272     -7.147734      8.114093
  H      -2.304079     -4.331611     11.110859
  H      -2.203539     -2.539923      9.376163
  H      -2.187485     -1.822428      7.242399
  N      -5.538472     -3.837490      5.994576
  H      -6.101364     -2.985125      5.976800
  H      -5.485038     -4.220815      6.938086
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873710951688
  N      -2.696563     -3.548984      3.138659
  C      -1.636228     -4.535911      2.887473
  C      -1.988817     -5.869267      3.521053
  N      -3.460001     -6.008991      3.515753
  C      -3.999726     -6.094651      2.137606
  C      -5.475570     -5.761887      2.192576
  N      -5.658453     -4.772671      3.255153
  Mo     -4.237224     -4.123873      4.529264
  N      -3.532926     -5.451200      6.043905
  C      -3.618865     -6.893533      5.782545
  C      -3.937177     -7.144001      4.324461
  H      -4.407630     -7.366147      6.390962
  H      -2.668819     -7.373566      6.072529
  H      -5.021073     -7.214831      4.175569
  H      -3.479352     -8.083228      3.970461
  H      -5.802552     -5.374463      1.212288
  H      -6.102265     -6.651022      2.395332
  H      -3.475720     -5.356588      1.522573
  H      -3.810056     -7.098262      1.723197
  H      -0.670014     -4.193145      3.294934
  H      -1.487974     -4.655762      1.799768
  H      -1.659627     -5.904035      4.564760
  H      -1.521726     -6.706009      2.974001
  C      -2.464494     -2.329540      2.571405
  C      -1.300165     -2.066730      1.810020
  C      -1.069560     -0.850504      1.158049
  C       0.203866     -0.736556      0.424985
  O       1.056409     -1.627292      0.380012
  C       0.481587      0.544726     -0.362419
  O      -0.286522      1.225408     -0.978291
  F       1.818228      0.821897     -0.378259
  C      -2.013195      0.206002      1.263183
  C      -3.138913      0.001858      2.019304
  C      -3.400889     -1.228183      2.689991
  C      -4.582590     -1.274353      3.442250
  O      -5.036767     -2.248522      4.139655
  C      -6.974823     -4.247457      3.299839
  C      -7.857646     -4.721965      4.275919
  C      -9.168387     -4.238145      4.349304
  C     -10.105080     -4.750043      5.368619
  O     -11.278623     -4.427872      5.474471
  C      -9.550607     -5.705049      6.438288
  O      -8.750899     -5.443054      7.283027
  F     -10.177650     -6.913525      6.393475
  C      -9.619409     -3.264016      3.435360
  C      -8.752074     -2.790270      2.468335
  C      -7.429158     -3.267524      2.388530
  C      -6.520457     -2.705660      1.360064
  O      -6.864876     -1.879313      0.528125
  C      -3.232411     -5.139607      7.348303
  C      -3.239555     -6.131510      8.359986
  C      -2.913880     -5.858113      9.694126
  C      -2.954444     -6.870017     10.765724
  O      -2.745310     -6.589741     11.951370
  C      -3.246508     -8.328665     10.414381
  O      -3.239730     -8.887895      9.350618
  F      -3.509232     -9.043805     11.546094
  C      -2.549434     -4.537047     10.073079
  C      -2.504324     -3.558485      9.113998
  C      -2.834826     -3.809430      7.753825
  C      -2.645873     -2.745530      6.845046
  O      -2.921510     -2.743173      5.611406
  H      -0.519700     -2.814280      1.696944
  H      -1.850277      1.154165      0.756893
  H      -3.875919      0.800619      2.126669
  H      -5.212472     -0.371220      3.449347
  H      -7.488445     -5.462445      4.984887
  H     -10.644379     -2.900110      3.510512
  H      -9.065329     -2.031117      1.749711
  H      -5.471290     -3.078081      1.392496
  H      -3.513802     -7.150165      8.116547
  H      -2.302620     -4.335580     11.114279
  H      -2.201453     -2.543042      9.380457
  H      -2.185556     -1.824422      7.246216
  N      -5.537799     -3.839525      5.999116
  H      -6.099761     -2.986471      5.985043
  H      -5.482094     -4.225551      6.941479
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873715401000
  N      -2.696583     -3.548645      3.142706
  C      -1.635666     -4.535009      2.892185
  C      -1.988473     -5.868719      3.525087
  N      -3.459793     -6.008275      3.519454
  C      -3.998998     -6.093648      2.141021
  C      -5.474523     -5.759519      2.195276
  N      -5.656639     -4.769545      3.257491
  Mo     -4.236653     -4.123887      4.533637
  N      -3.531812     -5.452376      6.047493
  C      -3.619004     -6.894462      5.785445
  C      -3.937213     -7.143968      4.327234
  H      -4.407950     -7.366693      6.393932
  H      -2.669364     -7.375613      6.074979
  H      -5.020995     -7.214958      4.177491
  H      -3.478973     -8.082805      3.972740
  H      -5.800766     -5.371791      1.214892
  H      -6.102328     -6.647778      2.398239
  H      -3.474088     -5.356304      1.525896
  H      -3.809931     -7.097528      1.727009
  H      -0.669716     -4.192331      3.300396
  H      -1.486703     -4.654512      1.804543
  H      -1.659505     -5.904124      4.568823
  H      -1.521531     -6.705200      2.977528
  C      -2.466805     -2.329917      2.573378
  C      -1.302958     -2.066336      1.811351
  C      -1.075884     -0.851775      1.155233
  C       0.197276     -0.736558      0.421891
  O       1.053558     -1.623858      0.381975
  C       0.469556      0.541348     -0.373033
  O      -0.301753      1.214712     -0.992940
  F       1.804785      0.824374     -0.390594
  C      -2.022541      0.202396      1.256672
  C      -3.147205     -0.001965      2.014299
  C      -3.405485     -1.230230      2.689675
  C      -4.585457     -1.276047      3.444726
  O      -5.035566     -2.247913      4.148033
  C      -6.972137     -4.241803      3.299683
  C      -7.857453     -4.713831      4.274672
  C      -9.167711     -4.228567      4.344684
  C     -10.104801     -4.740005      5.363452
  O     -11.277067     -4.414357      5.473646
  C      -9.552521     -5.703291      6.426245
  O      -8.778232     -5.440263      7.293782
  F     -10.148884     -6.925806      6.341677
  C      -9.616049     -3.254714      3.429250
  C      -8.746261     -2.783390      2.463213
  C      -7.423840     -3.262606      2.386217
  C      -6.513155     -2.704122      1.357565
  O      -6.855327     -1.878487      0.523930
  C      -3.230579     -5.141910      7.352033
  C      -3.237245     -6.134514      8.362897
  C      -2.910966     -5.862067      9.697160
  C      -2.951537     -6.874586     10.768151
  O      -2.743033     -6.594906     11.954060
  C      -3.242330     -8.332983     10.415586
  O      -3.232528     -8.891973      9.351737
  F      -3.507628     -9.048874     11.546539
  C      -2.546358     -4.541278     10.076861
  C      -2.501559     -3.562022      9.118479
  C      -2.832678     -3.812020      7.758303
  C      -2.643987     -2.747720      6.850046
  O      -2.920075     -2.744902      5.616469
  H      -0.520585     -2.812355      1.701478
  H      -1.862453      1.149207      0.746952
  H      -3.886128      0.795306      2.119501
  H      -5.217257     -0.374250      3.449806
  H      -7.490278     -5.454061      4.985210
  H     -10.640716     -2.889431      3.501950
  H      -9.057194     -2.024937      1.742834
  H      -5.464722     -3.078489      1.391314
  H      -3.511329     -7.153147      8.119097
  H      -2.299145     -4.340589     11.118122
  H      -2.198433     -2.546779      9.385408
  H      -2.183537     -1.826680      7.251192
  N      -5.537461     -3.841850      6.004466
  H      -6.099744     -2.988982      5.993006
  H      -5.480370     -4.230454      6.945781
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873322423899
  N      -2.682875     -3.556470      3.144418
  C      -1.618076     -4.537852      2.889596
  C      -1.964340     -5.873913      3.522007
  N      -3.435950     -6.020304      3.519362
  C      -3.974731     -6.105958      2.141489
  C      -5.449799     -5.772498      2.195039
  N      -5.633395     -4.773665      3.250047
  Mo     -4.221245     -4.144046      4.535193
  N      -3.512700     -5.471268      6.050944
  C      -3.581630     -6.913202      5.783051
  C      -3.908825     -7.158433      4.327139
  H      -4.357558     -7.399657      6.396086
  H      -2.623082     -7.383962      6.060866
  H      -4.993259     -7.229004      4.182228
  H      -3.452399     -8.096539      3.968487
  H      -5.774566     -5.394055      1.211510
  H      -6.079055     -6.657138      2.407227
  H      -3.452139     -5.366362      1.527277
  H      -3.782153     -7.108654      1.726097
  H      -0.651928     -4.193022      3.295542
  H      -1.472045     -4.655787      1.801513
  H      -1.631304     -5.912057      4.564176
  H      -1.496114     -6.706487      2.969713
  C      -2.473822     -2.338615      2.570952
  C      -1.316254     -2.058490      1.801776
  C      -1.115428     -0.844585      1.140000
  C       0.155762     -0.710648      0.401901
  O       1.019097     -1.586511      0.351376
  C       0.407962      0.571241     -0.399086
  O      -0.378834      1.231119     -1.012673
  F       1.737464      0.868127     -0.429568
  C      -2.078881      0.193774      1.236380
  C      -3.197820     -0.026561      1.998976
  C      -3.431235     -1.253859      2.682361
  C      -4.608280     -1.311116      3.446740
  O      -5.032906     -2.278641      4.164963
  C      -6.946452     -4.230464      3.278363
  C      -7.823658     -4.688117      4.263132
  C      -9.127025     -4.193049      4.351134
  C     -10.037661     -4.671769      5.406317
  O     -11.200846     -4.316907      5.554022
  C      -9.462718     -5.621678      6.464241
  O      -8.664035     -5.354778      7.311460
  F     -10.083768     -6.837172      6.428987
  C      -9.580808     -3.229976      3.425764
  C      -8.717782     -2.771122      2.446196
  C      -7.393606     -3.246290      2.360437
  C      -6.494418     -2.681176      1.327378
  O      -6.854096     -1.875155      0.474234
  C      -3.225851     -5.160331      7.355732
  C      -3.245314     -6.154488      8.365699
  C      -2.950990     -5.880684      9.704898
  C      -3.021420     -6.894491     10.775804
  O      -2.832160     -6.614608     11.962885
  C      -3.325254     -8.349597     10.416965
  O      -3.317138     -8.908790      9.353467
  F      -3.604328     -9.063783     11.546999
  C      -2.597134     -4.558767     10.092582
  C      -2.540375     -3.577603      9.136711
  C      -2.847347     -3.827373      7.770648
  C      -2.656592     -2.758927      6.866609
  O      -2.917672     -2.757674      5.631063
  H      -0.521922     -2.792155      1.694898
  H      -1.936481      1.140016      0.720925
  H      -3.950537      0.757804      2.102088
  H      -5.250816     -0.417266      3.453918
  H      -7.447871     -5.420068      4.978868
  H     -10.600753     -2.854017      3.508694
  H      -9.032803     -2.014860      1.725168
  H      -5.441807     -3.047619      1.353674
  H      -3.515409     -7.173905      8.119391
  H      -2.372639     -4.357623     11.138867
  H      -2.251235     -2.560412      9.411310
  H      -2.210598     -1.833480      7.274082
  N      -5.519040     -3.874112      6.009689
  H      -6.076921     -3.017981      6.016743
  H      -5.459358     -4.282408      6.943468
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873704873949
  N      -2.685195     -3.545258      3.166530
  C      -1.618178     -4.523132      2.908782
  C      -1.961225     -5.861447      3.538529
  N      -3.432241     -6.009447      3.534953
  C      -3.973395     -6.088887      2.157010
  C      -5.449286     -5.757896      2.214606
  N      -5.633218     -4.772374      3.280721
  Mo     -4.215281     -4.136456      4.562420
  N      -3.500928     -5.472377      6.066349
  C      -3.581887     -6.912998      5.794928
  C      -3.903356     -7.152660      4.335968
  H      -4.367941     -7.393345      6.400713
  H      -2.629306     -7.391570      6.079005
  H      -4.987529     -7.225227      4.189640
  H      -3.444040     -8.087581      3.972744
  H      -5.776434     -5.367044      1.235943
  H      -6.075888     -6.647671      2.414543
  H      -3.451099     -5.346819      1.545479
  H      -3.782221     -7.089959      1.737176
  H      -0.652719     -4.175105      3.313633
  H      -1.473274     -4.639223      1.820213
  H      -1.629747     -5.898198      4.581445
  H      -1.490527     -6.693281      2.987189
  C      -2.483305     -2.330259      2.580584
  C      -1.333562     -2.056139      1.800640
  C      -1.137704     -0.847541      1.124683
  C       0.125812     -0.718383      0.375794
  O       0.993912     -1.593117      0.332905
  C       0.355458      0.543831     -0.457753
  O      -0.441621      1.180748     -1.083188
  F       1.682414      0.859333     -0.501443
  C      -2.103688      0.189343      1.220145
  C      -3.215469     -0.024940      1.994203
  C      -3.442190     -1.247216      2.690701
  C      -4.608649     -1.299180      3.468187
  O      -5.028091     -2.263686      4.198218
  C      -6.940716     -4.222181      3.302529
  C      -7.845686     -4.679958      4.264975
  C      -9.150890     -4.178922      4.315437
  C     -10.105421     -4.669499      5.327275
  O     -11.275730     -4.328038      5.420892
  C      -9.582590     -5.649024      6.388442
  O      -8.787179     -5.418834      7.246869
  F     -10.214906     -6.854297      6.302389
  C      -9.573831     -3.204819      3.387628
  C      -8.684401     -2.748060      2.432325
  C      -7.365056     -3.239651      2.377944
  C      -6.433250     -2.692583      1.363561
  O      -6.755635     -1.871453      0.515903
  C      -3.204272     -5.167304      7.372525
  C      -3.218739     -6.162964      8.380747
  C      -2.907449     -5.893057      9.718350
  C      -2.973394     -6.907347     10.786596
  O      -2.776532     -6.634027     11.975237
  C      -3.305789     -8.356351     10.428594
  O      -3.309355     -8.911613      9.362017
  F      -3.620314     -9.060986     11.553372
  C      -2.540155     -4.575049     10.104578
  C      -2.487484     -3.592952      9.149271
  C      -2.812316     -3.837942      7.786754
  C      -2.624222     -2.767739      6.884100
  O      -2.900534     -2.759228      5.651176
  H      -0.538405     -2.788827      1.692058
  H      -1.967845      1.130859      0.693945
  H      -3.968030      0.759805      2.096687
  H      -5.249040     -0.403426      3.478520
  H      -7.497516     -5.421105      4.984257
  H     -10.594813     -2.826576      3.444288
  H      -8.976219     -1.989187      1.704427
  H      -5.386598     -3.069352      1.422166
  H      -3.493387     -7.180617      8.132216
  H      -2.301711     -4.377530     11.148443
  H      -2.185750     -2.578720      9.421507
  H      -2.165827     -1.847969      7.290646
  N      -5.511027     -3.872561      6.040587
  H      -6.079227     -3.023581      6.041138
  H      -5.456144     -4.280125      6.974052
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.872895547173
  N      -2.695305     -3.534183      3.152435
  C      -1.631533     -4.516839      2.902473
  C      -1.984490     -5.853449      3.529166
  N      -3.455245     -5.994623      3.516810
  C      -3.992290     -6.074401      2.136531
  C      -5.469198     -5.745857      2.191996
  N      -5.654565     -4.764108      3.260019
  Mo     -4.234741     -4.114359      4.540172
  N      -3.532969     -5.452168      6.045622
  C      -3.626158     -6.892830      5.777983
  C      -3.933889     -7.135560      4.315775
  H      -4.425090     -7.362549      6.375969
  H      -2.681812     -7.378801      6.075887
  H      -5.017061     -7.207290      4.161435
  H      -3.472602     -8.071491      3.957555
  H      -5.798403     -5.351912      1.214364
  H      -6.092190     -6.639566      2.387430
  H      -3.467925     -5.333507      1.525267
  H      -3.801607     -7.076395      1.718783
  H      -0.668108     -4.171853      3.314833
  H      -1.478398     -4.632762      1.814939
  H      -1.661136     -5.889491      4.574813
  H      -1.513108     -6.688385      2.983023
  C      -2.465677     -2.315942      2.578966
  C      -1.302706     -2.056354      1.816927
  C      -1.073363     -0.843902      1.154948
  C       0.197873     -0.732251      0.420008
  O       1.068951     -1.608513      0.410030
  C       0.475105      0.547448     -0.366258
  O      -0.284668      1.209679     -1.012427
  F       1.811336      0.835040     -0.364071
  C      -2.020034      0.210978      1.254768
  C      -3.143436      0.010950      2.015020
  C      -3.401940     -1.215073      2.695837
  C      -4.577612     -1.257667      3.455034
  O      -5.030181     -2.229810      4.160664
  C      -6.971916     -4.247115      3.305752
  C      -7.854172     -4.704605      4.292668
  C      -9.170105     -4.226895      4.348444
  C     -10.117586     -4.730066      5.363416
  O     -11.292081     -4.412518      5.449160
  C      -9.569808     -5.656225      6.464229
  O      -8.790027     -5.364436      7.315471
  F     -10.230958     -6.845553      6.473170
  C      -9.623120     -3.273155      3.414705
  C      -8.758348     -2.821531      2.436097
  C      -7.436385     -3.302465      2.367721
  C      -6.533016     -2.790146      1.309260
  O      -6.875258     -1.987480      0.458513
  C      -3.233255     -5.147802      7.353663
  C      -3.244473     -6.142864      8.361650
  C      -2.910362     -5.876765      9.696544
  C      -2.953969     -6.891266     10.763953
  O      -2.711961     -6.624492     11.947591
  C      -3.269070     -8.344678     10.410009
  O      -3.250360     -8.901681      9.345363
  F      -3.470413     -9.073800     11.543482
  C      -2.531270     -4.561144     10.078235
  C      -2.482723     -3.579831      9.121855
  C      -2.822950     -3.822794      7.762902
  C      -2.629534     -2.756269      6.857915
  O      -2.911741     -2.745025      5.625138
  H      -0.520126     -2.802545      1.707933
  H      -1.860413      1.155704      0.740635
  H      -3.881320      0.809546      2.118263
  H      -5.208067     -0.354584      3.458839
  H      -7.485460     -5.428354      5.017830
  H     -10.651444     -2.916170      3.477419
  H      -9.075881     -2.087305      1.693917
  H      -5.489642     -3.175197      1.343891
  H      -3.522412     -7.158733      8.112270
  H      -2.276059     -4.365797     11.118588
  H      -2.167043     -2.568548      9.389489
  H      -2.158634     -1.841854      7.262078
  N      -5.539851     -3.837872      6.008176
  H      -6.110038     -2.990890      5.989145
  H      -5.493556     -4.226957      6.948512
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873778482342
  N      -2.691157     -3.545187      3.158577
  C      -1.624236     -4.524197      2.905827
  C      -1.970457     -5.861365      3.535762
  N      -3.441278     -6.008336      3.527537
  C      -3.979172     -6.089726      2.148274
  C      -5.455445     -5.759987      2.202896
  N      -5.642128     -4.773230      3.267266
  Mo     -4.225789     -4.132600      4.550835
  N      -3.516826     -5.467448      6.057457
  C      -3.599284     -6.908433      5.788612
  C      -3.914878     -7.150345      4.328580
  H      -4.389298     -7.386080      6.391439
  H      -2.648861     -7.387723      6.078422
  H      -4.998590     -7.223148      4.179063
  H      -3.454269     -8.085719      3.968161
  H      -5.782031     -5.371349      1.223102
  H      -6.080732     -6.650735      2.402905
  H      -3.456000     -5.348431      1.536596
  H      -3.786996     -7.091496      1.730571
  H      -0.660170     -4.176019      3.313955
  H      -1.475152     -4.641506      1.817992
  H      -1.643039     -5.896590      4.580046
  H      -1.498089     -6.694417      2.987692
  C      -2.478719     -2.328521      2.578905
  C      -1.322338     -2.057478      1.808312
  C      -1.114251     -0.846234      1.140023
  C       0.153817     -0.720717      0.398996
  O       1.025038     -1.593440      0.369472
  C       0.405009      0.553631     -0.408475
  O      -0.377462      1.208651     -1.033672
  F       1.733314      0.868778     -0.414123
  C      -2.073849      0.196499      1.236303
  C      -3.191223     -0.014535      2.003043
  C      -3.429477     -1.239008      2.692062
  C      -4.601358     -1.289147      3.460588
  O      -5.033289     -2.257033      4.179702
  C      -6.953975     -4.234239      3.294856
  C      -7.848272     -4.688615      4.269520
  C      -9.157126     -4.195663      4.324607
  C     -10.108290     -4.684683      5.341260
  O     -11.278293     -4.343966      5.433599
  C      -9.571665     -5.622338      6.434725
  O      -8.744139     -5.367189      7.254810
  F     -10.246732     -6.805715      6.443136
  C      -9.592934     -3.232852      3.391036
  C      -8.714537     -2.780062      2.424201
  C      -7.393538     -3.265805      2.363084
  C      -6.474829     -2.727398      1.332028
  O      -6.809974     -1.918851      0.478213
  C      -3.219843     -5.161026      7.363615
  C      -3.230562     -6.156698      8.371786
  C      -2.910203     -5.887680      9.707976
  C      -2.960868     -6.902250     10.776976
  O      -2.736640     -6.629763     11.961282
  C      -3.266749     -8.358607     10.423224
  O      -3.270765     -8.914929      9.357371
  F      -3.547633     -9.070070     11.551992
  C      -2.541466     -4.569488     10.092187
  C      -2.492203     -3.587716      9.136380
  C      -2.822004     -3.832866      7.775234
  C      -2.632230     -2.764246      6.871278
  O      -2.909614     -2.755465      5.638428
  H      -0.530544     -2.793971      1.700714
  H      -1.928835      1.140083      0.716073
  H      -3.939357      0.774465      2.105261
  H      -5.239715     -0.391920      3.466454
  H      -7.490485     -5.420958      4.992380
  H     -10.616341     -2.861783      3.451168
  H      -9.017484     -2.031205      1.690509
  H      -5.428152     -3.104758      1.379136
  H      -3.504019     -7.174256      8.122922
  H      -2.296080     -4.372217     11.134514
  H      -2.186880     -2.574067      9.406820
  H      -2.170023     -1.846020      7.276920
  N      -5.525460     -3.862678      6.023595
  H      -6.097147     -3.016202      6.013996
  H      -5.474710     -4.261665      6.960648
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873351335768
  N      -2.683768     -3.546656      3.181314
  C      -1.610614     -4.517955      2.924137
  C      -1.947119     -5.858205      3.553857
  N      -3.417675     -6.013801      3.547981
  C      -3.956009     -6.092279      2.169015
  C      -5.432133     -5.763057      2.223450
  N      -5.621722     -4.777778      3.289424
  Mo     -4.209437     -4.147648      4.578992
  N      -3.490613     -5.485175      6.079990
  C      -3.564496     -6.925350      5.805048
  C      -3.884890     -7.161221      4.345447
  H      -4.348733     -7.411262      6.408495
  H      -2.609718     -7.400106      6.088160
  H      -4.968903     -7.236388      4.199363
  H      -3.422874     -8.093511      3.979030
  H      -5.756371     -5.373936      1.243566
  H      -6.058583     -6.653129      2.421988
  H      -3.434028     -5.348279      1.559725
  H      -3.761803     -7.092320      1.748076
  H      -0.647163     -4.164147      3.328845
  H      -1.464981     -4.634143      1.835741
  H      -1.616883     -5.893511      4.597189
  H      -1.471281     -6.687332      3.002912
  C      -2.497553     -2.333643      2.588056
  C      -1.353653     -2.050617      1.801756
  C      -1.176708     -0.845020      1.116474
  C       0.083436     -0.704387      0.362565
  O       0.957432     -1.571665      0.314588
  C       0.288277      0.550167     -0.490163
  O      -0.518675      1.145779     -1.142400
  F       1.614005      0.858840     -0.579078
  C      -2.155492      0.179918      1.206257
  C      -3.261212     -0.042277      1.987124
  C      -3.468873     -1.261140      2.694445
  C      -4.630179     -1.318735      3.481463
  O      -5.031905     -2.278890      4.224561
  C      -6.924172     -4.211732      3.292872
  C      -7.843242     -4.660550      4.244777
  C      -9.144407     -4.147782      4.282864
  C     -10.116261     -4.620928      5.286145
  O     -11.288382     -4.274627      5.351136
  C      -9.620706     -5.600556      6.359570
  O      -8.782010     -5.399788      7.185126
  F     -10.358340     -6.747373      6.358574
  C      -9.548095     -3.173689      3.345694
  C      -8.643714     -2.723875      2.401128
  C      -7.325990     -3.221699      2.363073
  C      -6.377426     -2.668803      1.368633
  O      -6.684775     -1.840953      0.519137
  C      -3.195958     -5.181255      7.385926
  C      -3.208255     -6.179714      8.391707
  C      -2.899488     -5.912310      9.729688
  C      -2.960255     -6.931860     10.794155
  O      -2.770425     -6.661169     11.983832
  C      -3.303906     -8.378032     10.432480
  O      -3.285462     -8.936360      9.368766
  F      -3.583315     -9.092040     11.560129
  C      -2.536941     -4.594120     10.120114
  C      -2.486130     -3.609335      9.167248
  C      -2.808385     -3.851898      7.803719
  C      -2.621794     -2.778599      6.903633
  O      -2.897588     -2.767466      5.671188
  H      -0.548998     -2.773384      1.696445
  H      -2.033738      1.118621      0.671739
  H      -4.023255      0.733579      2.086612
  H      -5.278503     -0.428779      3.490490
  H      -7.508883     -5.403835      4.968093
  H     -10.566046     -2.785956      3.390791
  H      -8.920889     -1.961131      1.671522
  H      -5.327780     -3.033088      1.453451
  H      -3.479197     -7.197715      8.140021
  H      -2.299392     -4.398705     11.164549
  H      -2.187674     -2.594998      9.442587
  H      -2.165028     -1.859237      7.312993
  N      -5.503174     -3.892432      6.058529
  H      -6.079302     -3.048769      6.060686
  H      -5.450805     -4.306748      6.989403
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873863897809
  N      -2.688918     -3.545125      3.184599
  C      -1.613546     -4.513652      2.927450
  C      -1.948345     -5.855696      3.554224
  N      -3.418466     -6.014160      3.546437
  C      -3.956524     -6.093200      2.167257
  C      -5.433658     -5.768722      2.222772
  N      -5.625279     -4.784014      3.288412
  Mo     -4.214312     -4.150313      4.580175
  N      -3.493862     -5.489630      6.078589
  C      -3.566695     -6.929542      5.801958
  C      -3.883733     -7.164003      4.341257
  H      -4.352744     -7.416221      6.402657
  H      -2.612393     -7.403745      6.087259
  H      -4.967430     -7.241596      4.193830
  H      -3.418868     -8.094400      3.973629
  H      -5.760129     -5.379772      1.243282
  H      -6.056922     -6.661257      2.420858
  H      -3.436544     -5.347774      1.558049
  H      -3.760087     -7.092754      1.746234
  H      -0.651586     -4.158118      3.334242
  H      -1.465852     -4.627602      1.839076
  H      -1.619836     -5.891273      4.598144
  H      -1.469848     -6.683357      3.003376
  C      -2.502212     -2.330996      2.592663
  C      -1.357244     -2.047192      1.809081
  C      -1.178676     -0.840595      1.125037
  C       0.081730     -0.698523      0.372788
  O       0.964523     -1.558250      0.338118
  C       0.292718      0.562689     -0.467356
  O      -0.513507      1.183229     -1.097071
  F       1.611998      0.911263     -0.494077
  C      -2.157656      0.184228      1.215356
  C      -3.264070     -0.038428      1.994944
  C      -3.472472     -1.258098      2.701104
  C      -4.633566     -1.316820      3.487337
  O      -5.037127     -2.279054      4.228213
  C      -6.927206     -4.218418      3.286785
  C      -7.844563     -4.643308      4.252047
  C      -9.145462     -4.126953      4.280237
  C     -10.121181     -4.577935      5.290488
  O     -11.289632     -4.220765      5.349657
  C      -9.625794     -5.519661      6.398440
  O      -8.779071     -5.294551      7.208676
  F     -10.377801     -6.655006      6.450701
  C      -9.549093     -3.172859      3.322931
  C      -8.647560     -2.749573      2.363970
  C      -7.332734     -3.254897      2.332658
  C      -6.389940     -2.744304      1.310564
  O      -6.702293     -1.953776      0.429612
  C      -3.197802     -5.187504      7.385367
  C      -3.204311     -6.187647      8.389615
  C      -2.890366     -5.921616      9.727265
  C      -2.942345     -6.941943     10.791032
  O      -2.736922     -6.673527     11.979012
  C      -3.261054     -8.394181     10.429405
  O      -3.244701     -8.949674      9.363402
  F      -3.555607     -9.106814     11.553394
  C      -2.529613     -4.603349     10.118345
  C      -2.483511     -3.617337      9.166553
  C      -2.809541     -3.858636      7.803889
  C      -2.624687     -2.784205      6.904932
  O      -2.902676     -2.771017      5.672863
  H      -0.552031     -2.769462      1.704005
  H      -2.035456      1.123484      0.681674
  H      -4.026100      0.737476      2.094385
  H      -5.282429     -0.427153      3.495874
  H      -7.510559     -5.369914      4.991858
  H     -10.566649     -2.783263      3.360915
  H      -8.926299     -2.007118      1.614336
  H      -5.349504     -3.135572      1.381002
  H      -3.472576     -7.205728      8.136121
  H      -2.288334     -4.409011     11.162142
  H      -2.184832     -2.603085      9.442020
  H      -2.166352     -1.865981      7.315090
  N      -5.510455     -3.899126      6.058307
  H      -6.088844     -3.057196      6.058724
  H      -5.461962     -4.314371      6.988423
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873284075496
  N      -2.695773     -3.546142      3.176539
  C      -1.620374     -4.515709      2.926326
  C      -1.960188     -5.857291      3.551280
  N      -3.430681     -6.012972      3.540100
  C      -3.965717     -6.095044      2.159572
  C      -5.442362     -5.768003      2.212132
  N      -5.632160     -4.775548      3.271538
  Mo     -4.225330     -4.146219      4.569238
  N      -3.509794     -5.485174      6.071058
  C      -3.584431     -6.925257      5.796120
  C      -3.899160     -7.161310      4.335226
  H      -4.371171     -7.410006      6.397520
  H      -2.631180     -7.400834      6.082715
  H      -4.982529     -7.238056      4.184630
  H      -3.434120     -8.092556      3.969868
  H      -5.769130     -5.385343      1.230296
  H      -6.066429     -6.658415      2.416854
  H      -3.443224     -5.353258      1.548031
  H      -3.770673     -7.096672      1.742889
  H      -0.660263     -4.161589      3.338935
  H      -1.466320     -4.629555      1.838859
  H      -1.634508     -5.894719      4.595939
  H      -1.482432     -6.685584      3.000733
  C      -2.500040     -2.331264      2.589443
  C      -1.346924     -2.048860      1.817359
  C      -1.160908     -0.842625      1.134405
  C       0.105770     -0.702108      0.392899
  O       1.003937     -1.546794      0.393660
  C       0.342711      0.576362     -0.413597
  O      -0.436350      1.187034     -1.085652
  F       1.669426      0.896052     -0.429293
  C      -2.138415      0.184265      1.217481
  C      -3.250461     -0.035614      1.989741
  C      -3.465571     -1.254306      2.695856
  C      -4.629675     -1.310055      3.476987
  O      -5.038494     -2.270374      4.219029
  C      -6.938822     -4.221254      3.278552
  C      -7.842845     -4.645204      4.257222
  C      -9.148050     -4.139796      4.293907
  C     -10.110265     -4.597865      5.313745
  O     -11.273031     -4.230214      5.400202
  C      -9.586641     -5.501853      6.440879
  O      -8.744542     -5.236878      7.242996
  F     -10.248309     -6.693092      6.464530
  C      -9.569262     -3.195364      3.335158
  C      -8.680814     -2.772314      2.364197
  C      -7.363352     -3.269740      2.321288
  C      -6.437730     -2.763252      1.281214
  O      -6.760022     -1.959505      0.417070
  C      -3.213384     -5.182343      7.378125
  C      -3.218816     -6.182082      8.382528
  C      -2.900472     -5.916046      9.719834
  C      -2.946073     -6.934098     10.786057
  O      -2.712003     -6.665338     11.969143
  C      -3.224763     -8.394445     10.426291
  O      -3.216163     -8.947863      9.358508
  F      -3.522807     -9.108597     11.549137
  C      -2.539670     -4.597270     10.109254
  C      -2.494509     -3.611921      9.157002
  C      -2.821721     -3.854041      7.794861
  C      -2.633468     -2.782206      6.894392
  O      -2.909484     -2.770319      5.661496
  H      -0.541885     -2.772651      1.721618
  H      -2.010362      1.123368      0.684885
  H      -4.011326      0.742063      2.084060
  H      -5.280366     -0.421764      3.475368
  H      -7.495163     -5.364177      4.998038
  H     -10.589828     -2.814400      3.379353
  H      -8.973152     -2.038491      1.611215
  H      -5.388003     -3.127151      1.354878
  H      -3.487102     -7.200101      8.130128
  H      -2.296410     -4.402372     11.152544
  H      -2.194704     -2.597677      9.431285
  H      -2.173296     -1.864385      7.303211
  N      -5.524289     -3.892071      6.045296
  H      -6.099035     -3.047789      6.045991
  H      -5.474101     -4.303909      6.976447
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873920105843
  N      -2.692067     -3.546884      3.184763
  C      -1.615872     -4.515427      2.933592
  C      -1.954152     -5.857049      3.559625
  N      -3.424731     -6.013001      3.549578
  C      -3.960293     -6.093027      2.169015
  C      -5.436338     -5.763653      2.221500
  N      -5.625527     -4.773140      3.282915
  Mo     -4.218002     -4.147807      4.581146
  N      -3.500081     -5.488281      6.080674
  C      -3.576606     -6.928082      5.804710
  C      -3.892752     -7.162320      4.343795
  H      -4.363716     -7.412362      6.406013
  H      -2.623707     -7.404973      6.090290
  H      -4.976288     -7.238554      4.194131
  H      -3.428312     -8.093182      3.976762
  H      -5.761940     -5.378763      1.240233
  H      -6.061968     -6.653407      2.424236
  H      -3.436724     -5.351271      1.558351
  H      -3.766441     -7.094423      1.751237
  H      -0.655404     -4.160297      3.344475
  H      -1.463432     -4.630016      1.845952
  H      -1.627543     -5.893831      4.604033
  H      -1.476619     -6.685370      3.008952
  C      -2.503425     -2.334097      2.591549
  C      -1.354884     -2.050892      1.812761
  C      -1.177442     -0.847767      1.122402
  C       0.085780     -0.704797      0.375356
  O       0.978384     -1.554870      0.359173
  C       0.298890      0.556692     -0.464298
  O      -0.503143      1.167611     -1.108591
  F       1.615647      0.915014     -0.474238
  C      -2.159986      0.174483      1.202344
  C      -3.267622     -0.045847      1.980867
  C      -3.474005     -1.261202      2.695138
  C      -4.633558     -1.316302      3.483692
  O      -5.033470     -2.272491      4.235147
  C      -6.928681     -4.210061      3.283907
  C      -7.844888     -4.638584      4.248809
  C      -9.148238     -4.127793      4.276166
  C     -10.123451     -4.589844      5.281474
  O     -11.291766     -4.233852      5.346274
  C      -9.623765     -5.529551      6.389430
  O      -8.807392     -5.286464      7.224595
  F     -10.325969     -6.697919      6.396117
  C      -9.554781     -3.173187      3.320877
  C      -8.653654     -2.744444      2.364200
  C      -7.337437     -3.246171      2.331729
  C      -6.395595     -2.726825      1.313153
  O      -6.706385     -1.920314      0.446799
  C      -3.201743     -5.186455      7.387326
  C      -3.207648     -6.186470      8.391455
  C      -2.888089     -5.921234      9.728339
  C      -2.935722     -6.941054     10.792678
  O      -2.716820     -6.673555     11.978726
  C      -3.241785     -8.395470     10.431313
  O      -3.221965     -8.951005      9.365490
  F      -3.529646     -9.110953     11.555765
  C      -2.525003     -4.603333     10.118343
  C      -2.479689     -3.617521      9.166399
  C      -2.808859     -3.858614      7.804524
  C      -2.620995     -2.786090      6.904327
  O      -2.899365     -2.773124      5.672146
  H      -0.546855     -2.771453      1.717884
  H      -2.038895      1.110680      0.662983
  H      -4.031681      0.728860      2.073821
  H      -5.286188     -0.429377      3.482577
  H      -7.508688     -5.366661      4.986058
  H     -10.573997     -2.787845      3.357660
  H      -8.933988     -2.000886      1.616228
  H      -5.348476     -3.096989      1.394881
  H      -3.477403     -7.204254      8.138899
  H      -2.280565     -4.409321     11.161492
  H      -2.178325     -2.603771      9.440792
  H      -2.159257     -1.868947      7.312999
  N      -5.513825     -3.895518      6.060165
  H      -6.091417     -3.053165      6.062234
  H      -5.462744     -4.309835      6.990302
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873542863003
  N      -2.693103     -3.543904      3.198557
  C      -1.611140     -4.504980      2.942533
  C      -1.940037     -5.850405      3.565810
  N      -3.409656     -6.015517      3.556619
  C      -3.946080     -6.093155      2.176331
  C      -5.423534     -5.770910      2.230443
  N      -5.618328     -4.785991      3.295447
  Mo     -4.212814     -4.159123      4.596145
  N      -3.485891     -5.501389      6.089626
  C      -3.554426     -6.940607      5.808508
  C      -3.870425     -7.170499      4.346836
  H      -4.339429     -7.431427      6.407252
  H      -2.598780     -7.412822      6.092483
  H      -4.953885     -7.251360      4.199093
  H      -3.402055     -8.097492      3.975140
  H      -5.750176     -5.383347      1.250539
  H      -6.045360     -6.664445      2.428629
  H      -3.426406     -5.346281      1.568664
  H      -3.747476     -7.091902      1.754472
  H      -0.652205     -4.144422      3.352166
  H      -1.460220     -4.616260      1.854305
  H      -1.612263     -5.887121      4.609906
  H      -1.457506     -6.674534      3.013220
  C      -2.517129     -2.329869      2.603993
  C      -1.374923     -2.037688      1.819233
  C      -1.210411     -0.833158      1.128219
  C       0.048965     -0.679599      0.376406
  O       0.939500     -1.531111      0.341886
  C       0.239253      0.574581     -0.479358
  O      -0.570787      1.151888     -1.144076
  F       1.558128      0.920243     -0.539692
  C      -2.201349      0.180612      1.211593
  C      -3.303951     -0.048887      1.994724
  C      -3.497194     -1.265728      2.709770
  C      -4.652916     -1.329241      3.504066
  O      -5.041412     -2.287408      4.257985
  C      -6.915788     -4.209741      3.280505
  C      -7.843667     -4.615840      4.243454
  C      -9.140784     -4.088005      4.256043
  C     -10.131833     -4.518641      5.259836
  O     -11.300291     -4.157442      5.294243
  C      -9.659957     -5.452512      6.384822
  O      -8.790622     -5.245876      7.176010
  F     -10.453755     -6.556309      6.471883
  C      -9.528100     -3.141362      3.284325
  C      -8.615884     -2.736866      2.327690
  C      -7.305300     -3.253854      2.311843
  C      -6.350311     -2.761149      1.293138
  O      -6.658319     -2.006475      0.379535
  C      -3.187898     -5.202100      7.396653
  C      -3.188814     -6.205058      8.398309
  C      -2.871652     -5.941442      9.735682
  C      -2.916790     -6.965119     10.796408
  O      -2.718105     -6.698690     11.985860
  C      -3.236173     -8.416586     10.431849
  O      -3.215027     -8.970610      9.364935
  F      -3.560995     -9.124123     11.550369
  C      -2.514848     -4.623182     10.129823
  C      -2.473836     -3.634598      9.180403
  C      -2.801886     -3.873536      7.817960
  C      -2.619080     -2.796713      6.921086
  O      -2.899051     -2.780337      5.689734
  H      -0.561142     -2.751147      1.719666
  H      -2.090634      1.117372      0.671067
  H      -4.074169      0.719345      2.090497
  H      -5.309849     -0.445428      3.508992
  H      -7.521373     -5.336830      4.993610
  H     -10.542558     -2.742795      3.309512
  H      -8.882419     -2.000303      1.567867
  H      -5.322777     -3.186288      1.355722
  H      -3.454218     -7.223335      8.142319
  H      -2.271849     -4.430865     11.173580
  H      -2.177368     -2.620210      9.457739
  H      -2.160136     -1.879566      7.333091
  N      -5.506616     -3.918628      6.077366
  H      -6.091634     -3.081343      6.080488
  H      -5.458054     -4.338499      7.005237
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.873993459652
  N      -2.695892     -3.548992      3.197080
  C      -1.612634     -4.509006      2.942909
  C      -1.940515     -5.854308      3.567051
  N      -3.410026     -6.021241      3.557547
  C      -3.945828     -6.101529      2.177258
  C      -5.423462     -5.780160      2.230532
  N      -5.619114     -4.791399      3.292109
  Mo     -4.215716     -4.164704      4.594679
  N      -3.488248     -5.504887      6.090090
  C      -3.553229     -6.944421      5.810056
  C      -3.869774     -7.175799      4.348899
  H      -4.336250     -7.436942      6.409900
  H      -2.596129     -7.414126      6.093368
  H      -4.953245     -7.257369      4.201629
  H      -3.400989     -8.102880      3.977934
  H      -5.750363     -5.396809      1.249194
  H      -6.044728     -6.673269      2.432186
  H      -3.426632     -5.355310      1.568397
  H      -3.746336     -7.100853      1.757169
  H      -0.654440     -4.147016      3.353070
  H      -1.460651     -4.621074      1.854940
  H      -1.612896     -5.890328      4.611182
  H      -1.457023     -6.678179      3.014917
  C      -2.521676     -2.335684      2.601046
  C      -1.379075     -2.042091      1.817113
  C      -1.217119     -0.838495      1.124128
  C       0.042471     -0.682919      0.372907
  O       0.940250     -1.526733      0.348398
  C       0.237875      0.578153     -0.472080
  O      -0.571419      1.170747     -1.123967
  F       1.551418      0.947594     -0.492372
  C      -2.210177      0.173283      1.204774
  C      -3.312932     -0.057363      1.987426
  C      -3.503702     -1.273172      2.704704
  C      -4.659333     -1.337277      3.499421
  O      -5.045431     -2.294065      4.256095
  C      -6.915521     -4.212058      3.272974
  C      -7.844679     -4.613931      4.236229
  C      -9.140732     -4.083488      4.247441
  C     -10.133671     -4.508588      5.251783
  O     -11.298423     -4.135483      5.289006
  C      -9.660021     -5.421701      6.393141
  O      -8.776326     -5.209640      7.167193
  F     -10.465368     -6.513480      6.514848
  C      -9.525634     -3.139124      3.272514
  C      -8.611689     -2.737683      2.316196
  C      -7.301617     -3.256015      2.302346
  C      -6.345406     -2.763903      1.284473
  O      -6.641100     -1.974791      0.395748
  C      -3.191174     -5.203962      7.396698
  C      -3.190244     -6.206681      8.398619
  C      -2.874562     -5.941998      9.736029
  C      -2.916669     -6.965546     10.797318
  O      -2.706219     -6.699735     11.984816
  C      -3.215850     -8.421006     10.431488
  O      -3.181180     -8.975369      9.365363
  F      -3.513453     -9.137569     11.551935
  C      -2.521389     -4.622592     10.129944
  C      -2.481830     -3.634273      9.180207
  C      -2.807934     -3.874531      7.817499
  C      -2.625422     -2.798277      6.919936
  O      -2.903399     -2.783406      5.688159
  H      -0.563474     -2.753808      1.719977
  H      -2.101041      1.109306      0.662639
  H      -4.085011      0.709227      2.081157
  H      -5.317987     -0.454809      3.502171
  H      -7.523864     -5.333621      4.988136
  H     -10.539308     -2.738518      3.295942
  H      -8.876312     -2.001718      1.555106
  H      -5.305217     -3.151250      1.376541
  H      -3.453390     -7.225547      8.142904
  H      -2.279585     -4.429284     11.173809
  H      -2.187975     -2.619119      9.457494
  H      -2.168152     -1.880234      7.331773
  N      -5.509553     -3.924163      6.075397
  H      -6.094002     -3.086459      6.078860
  H      -5.461631     -4.344499      7.003122
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874004139902
  N      -2.699599     -3.549758      3.209355
  C      -1.614276     -4.507755      2.958594
  C      -1.943296     -5.854108      3.580763
  N      -3.413354     -6.019655      3.570863
  C      -3.948044     -6.099257      2.189658
  C      -5.424159     -5.771960      2.241443
  N      -5.615761     -4.778503      3.300172
  Mo     -4.215742     -4.164852      4.610456
  N      -3.485739     -5.509089      6.102730
  C      -3.556704     -6.947924      5.820857
  C      -3.874117     -7.176017      4.359441
  H      -4.340808     -7.437978      6.421398
  H      -2.601290     -7.422185      6.102319
  H      -4.957468     -7.256934      4.210491
  H      -3.405172     -8.102149      3.986325
  H      -5.750114     -5.390043      1.259360
  H      -6.048958     -6.661722      2.446411
  H      -3.425268     -5.356523      1.579604
  H      -3.751924     -7.100144      1.771789
  H      -0.657347     -4.145612      3.371807
  H      -1.459108     -4.619006      1.870999
  H      -1.616022     -5.892284      4.624862
  H      -1.460992     -6.677525      3.026985
  C      -2.531634     -2.339093      2.607363
  C      -1.390145     -2.043289      1.822360
  C      -1.239387     -0.846309      1.115825
  C       0.019136     -0.685941      0.364058
  O       0.932909     -1.512610      0.361678
  C       0.201735      0.567696     -0.495020
  O      -0.611337      1.135970     -1.163539
  F       1.507857      0.961982     -0.504454
  C      -2.242142      0.156795      1.184137
  C      -3.341384     -0.073537      1.971851
  C      -3.519858     -1.281759      2.704991
  C      -4.668635     -1.342981      3.510042
  O      -5.040378     -2.289969      4.286575
  C      -6.908308     -4.190192      3.273235
  C      -7.848003     -4.584409      4.229491
  C      -9.143545     -4.052028      4.223808
  C     -10.146724     -4.480243      5.215675
  O     -11.313098     -4.110852      5.243612
  C      -9.688812     -5.413718      6.346093
  O      -8.884589     -5.177329      7.195193
  F     -10.423640     -6.562185      6.360717
  C      -9.516454     -3.109846      3.242444
  C      -8.591431     -2.714135      2.294665
  C      -7.283205     -3.237360      2.294967
  C      -6.316789     -2.752193      1.283435
  O      -6.602686     -1.966357      0.388927
  C      -3.182343     -5.211461      7.409027
  C      -3.176685     -6.216010      8.408944
  C      -2.852576     -5.953916      9.745283
  C      -2.888764     -6.978772     10.805353
  O      -2.673122     -6.714468     11.992354
  C      -3.177603     -8.435313     10.437694
  O      -3.136963     -8.988574      9.371109
  F      -3.495625     -9.150581     11.553989
  C      -2.497396     -4.635388     10.139730
  C      -2.461891     -3.645480      9.191554
  C      -2.794733     -3.883372      7.830228
  C      -2.612697     -2.806965      6.933025
  O      -2.894639     -2.790436      5.702087
  H      -0.568088     -2.749023      1.736311
  H      -2.142255      1.087077      0.630339
  H      -4.119533      0.687737      2.058292
  H      -5.334298     -0.465807      3.504483
  H      -7.537089     -5.304242      4.985552
  H     -10.529759     -2.707721      3.252542
  H      -8.846078     -1.980608      1.527822
  H      -5.278469     -3.141377      1.385644
  H      -3.440472     -7.234621      8.153097
  H      -2.250109     -4.444137     11.182714
  H      -2.165251     -2.631089      9.468640
  H      -2.151600     -1.890263      7.343510
  N      -5.507135     -3.929788      6.095914
  H      -6.094147     -3.094103      6.105401
  H      -5.453857     -4.354369      7.021168
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874043100901
  N      -2.704694     -3.552062      3.216806
  C      -1.615232     -4.505436      2.967168
  C      -1.940298     -5.853858      3.587378
  N      -3.409989     -6.024361      3.576976
  C      -3.943630     -6.105366      2.195377
  C      -5.420137     -5.780415      2.246195
  N      -5.613835     -4.783793      3.301793
  Mo     -4.218455     -4.173618      4.618022
  N      -3.484026     -5.517699      6.109128
  C      -3.549791     -6.956366      5.825412
  C      -3.867274     -7.183200      4.363986
  H      -4.331576     -7.450106      6.425921
  H      -2.592429     -7.427606      6.105340
  H      -4.950470     -7.266682      4.215246
  H      -3.395972     -8.107485      3.989279
  H      -5.746619     -5.402273      1.262946
  H      -6.043625     -6.670433      2.453940
  H      -3.421730     -5.362121      1.585214
  H      -3.745432     -7.106151      1.778257
  H      -0.660358     -4.140137      3.382437
  H      -1.457728     -4.615008      1.879739
  H      -1.613012     -5.892784      4.631408
  H      -1.455416     -6.674879      3.032308
  C      -2.542626     -2.341141      2.614485
  C      -1.401986     -2.039423      1.830237
  C      -1.259198     -0.843249      1.120949
  C      -0.000875     -0.674933      0.370538
  O       0.916311     -1.497433      0.365028
  C       0.170303      0.575606     -0.495921
  O      -0.648102      1.131880     -1.167839
  F       1.471367      0.985826     -0.502309
  C      -2.269136      0.152776      1.184784
  C      -3.367006     -0.082562      1.973057
  C      -3.536993     -1.289425      2.710195
  C      -4.683946     -1.354595      3.518011
  O      -5.047256     -2.299575      4.300781
  C      -6.902648     -4.187107      3.263865
  C      -7.848197     -4.563531      4.221178
  C      -9.139908     -4.021661      4.205510
  C     -10.150223     -4.429828      5.198303
  O     -11.313580     -4.049895      5.216670
  C      -9.702441     -5.344249      6.348285
  O      -8.873649     -5.112166      7.174926
  F     -10.448664     -6.484532      6.387814
  C      -9.502476     -3.088596      3.211458
  C      -8.571410     -2.710241      2.262628
  C      -7.266711     -3.242091      2.273364
  C      -6.294007     -2.773579      1.260394
  O      -6.573427     -2.000255      0.352597
  C      -3.179892     -5.220707      7.415210
  C      -3.168518     -6.226956      8.413486
  C      -2.843312     -5.965743      9.749587
  C      -2.871920     -6.993436     10.807237
  O      -2.660310     -6.730566     11.995150
  C      -3.152633     -8.450456     10.435514
  O      -3.090219     -9.003770      9.370400
  F      -3.454020     -9.173164     11.551624
  C      -2.494393     -4.646215     10.146188
  C      -2.464142     -3.654617      9.199556
  C      -2.796769     -3.891932      7.838085
  C      -2.617223     -2.814222      6.941811
  O      -2.898576     -2.797214      5.710886
  H      -0.574884     -2.739701      1.747651
  H      -2.175580      1.081819      0.627782
  H      -4.150418      0.673567      2.056857
  H      -5.354825     -0.481447      3.510056
  H      -7.544620     -5.276354      4.986708
  H     -10.512811     -2.679010      3.213222
  H      -8.818164     -1.983367      1.486906
  H      -5.259502     -3.171403      1.367276
  H      -3.428086     -7.246323      8.156222
  H      -2.246799     -4.455639     11.189219
  H      -2.171475     -2.639445      9.477975
  H      -2.158105     -1.896966      7.353319
  N      -5.509181     -3.945163      6.104616
  H      -6.099305     -3.111703      6.116073
  H      -5.455089     -4.371995      7.028736
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874074058869
  N      -2.711961     -3.556200      3.212999
  C      -1.616476     -4.502521      2.963371
  C      -1.933230     -5.853759      3.581711
  N      -3.401706     -6.034123      3.572054
  C      -3.935460     -6.119038      2.190563
  C      -5.413958     -5.803829      2.242100
  N      -5.613623     -4.804232      3.293369
  Mo     -4.223114     -4.189009      4.613299
  N      -3.481187     -5.528106      6.105099
  C      -3.534144     -6.967229      5.820749
  C      -3.851106     -7.195641      4.359500
  H      -4.311382     -7.468129      6.421205
  H      -2.572412     -7.429853      6.099925
  H      -4.934089     -7.284868      4.212674
  H      -3.375296     -8.117340      3.984122
  H      -5.744594     -5.432918      1.257521
  H      -6.030757     -6.697540      2.454395
  H      -3.418634     -5.372389      1.580199
  H      -3.730911     -7.118651      1.773706
  H      -0.664651     -4.131439      3.380493
  H      -1.456626     -4.609553      1.875992
  H      -1.604884     -5.892230      4.625421
  H      -1.443354     -6.670987      3.025385
  C      -2.551649     -2.341280      2.618502
  C      -1.409283     -2.031158      1.840033
  C      -1.267682     -0.829401      1.139878
  C      -0.007129     -0.650974      0.395814
  O       0.904800     -1.478792      0.371144
  C       0.160773      0.605614     -0.462798
  O      -0.656046      1.157244     -1.140255
  F       1.461696      1.016867     -0.468020
  C      -2.280839      0.162956      1.206190
  C      -3.380925     -0.081165      1.988775
  C      -3.549316     -1.293273      2.717337
  C      -4.699639     -1.367839      3.519537
  O      -5.062672     -2.318342      4.295539
  C      -6.901509     -4.206093      3.248972
  C      -7.844275     -4.560710      4.216691
  C      -9.131661     -4.007725      4.200906
  C     -10.144341     -4.384428      5.204072
  O     -11.306403     -3.999981      5.204998
  C      -9.698521     -5.251990      6.391966
  O      -8.795391     -5.038663      7.143246
  F     -10.558415     -6.288196      6.591753
  C      -9.491736     -3.089018      3.192042
  C      -8.563143     -2.732670      2.232516
  C      -7.262116     -3.273281      2.245419
  C      -6.289947     -2.824474      1.223747
  O      -6.564148     -2.051805      0.313481
  C      -3.179024     -5.228552      7.410701
  C      -3.161563     -6.234742      8.409332
  C      -2.838249     -5.971205      9.745028
  C      -2.859868     -6.999919     10.801789
  O      -2.659064     -6.736038     11.991155
  C      -3.139486     -8.457291     10.429245
  O      -3.077455     -9.009266      9.363096
  F      -3.462312     -9.175815     11.541515
  C      -2.499175     -4.649366     10.142317
  C      -2.475353     -3.657600      9.195613
  C      -2.805105     -3.897442      7.833877
  C      -2.629869     -2.818947      6.937314
  O      -2.909215     -2.803101      5.706232
  H      -0.579499     -2.728042      1.755135
  H      -2.188429      1.095683      0.655169
  H      -4.167372      0.671634      2.074127
  H      -5.374107     -0.497420      3.512188
  H      -7.541223     -5.261037      4.993289
  H     -10.498623     -2.671156      3.192789
  H      -8.808455     -2.015161      1.447677
  H      -5.255111     -3.218747      1.339119
  H      -3.415423     -7.255478      8.151535
  H      -2.253955     -4.457010     11.185560
  H      -2.190368     -2.640367      9.474460
  H      -2.175689     -1.899747      7.350179
  N      -5.513015     -3.966685      6.099206
  H      -6.108738     -3.137100      6.106666
  H      -5.460167     -4.389870      7.024971
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874124955385
  N      -2.718607     -3.561187      3.223796
  C      -1.619042     -4.502100      2.971453
  C      -1.928472     -5.855210      3.589997
  N      -3.396324     -6.041656      3.583544
  C      -3.932230     -6.126756      2.202832
  C      -5.411093     -5.814862      2.256569
  N      -5.612023     -4.814900      3.307221
  Mo     -4.222385     -4.201868      4.628936
  N      -3.470753     -5.540404      6.117045
  C      -3.519209     -6.979311      5.830862
  C      -3.839613     -7.206150      4.370201
  H      -4.293295     -7.483881      6.432294
  H      -2.555013     -7.438734      6.106754
  H      -4.922794     -7.298279      4.226660
  H      -3.362176     -8.125670      3.991623
  H      -5.743749     -5.445529      1.272193
  H      -6.025785     -6.709760      2.470070
  H      -3.418071     -5.378069      1.592655
  H      -3.725644     -7.125425      1.784744
  H      -0.667995     -4.126678      3.386467
  H      -1.461218     -4.608303      1.883670
  H      -1.597349     -5.892841      4.632880
  H      -1.436609     -6.670128      3.032059
  C      -2.570961     -2.347718      2.623551
  C      -1.434839     -2.031456      1.838256
  C      -1.307588     -0.832408      1.130982
  C      -0.051885     -0.646038      0.380405
  O       0.874402     -1.457742      0.368363
  C       0.107796      0.614841     -0.473670
  O      -0.709079      1.155353     -1.159715
  F       1.401699      1.047586     -0.459554
  C      -2.329422      0.151025      1.196330
  C      -3.423952     -0.098906      1.984948
  C      -3.578025     -1.308406      2.720765
  C      -4.722131     -1.386705      3.532104
  O      -5.070946     -2.333763      4.318125
  C      -6.891484     -4.199770      3.245961
  C      -7.852794     -4.539632      4.200258
  C      -9.133463     -3.971446      4.162862
  C     -10.167761     -4.329870      5.150438
  O     -11.326562     -3.935321      5.124099
  C      -9.751696     -5.188942      6.355143
  O      -8.834521     -4.999352      7.096337
  F     -10.658337     -6.176691      6.588600
  C      -9.466659     -3.052915      3.144249
  C      -8.518904     -2.709805      2.198889
  C      -7.224031     -3.263946      2.234925
  C      -6.227915     -2.821889      1.234058
  O      -6.480131     -2.056522      0.310828
  C      -3.165525     -5.241332      7.421785
  C      -3.141333     -6.248636      8.419493
  C      -2.817081     -5.984671      9.754684
  C      -2.835237     -7.014450     10.810672
  O      -2.622245     -6.753261     11.998231
  C      -3.098750     -8.474557     10.435240
  O      -3.024099     -9.024491      9.368704
  F      -3.415295     -9.198254     11.545544
  C      -2.481527     -4.662228     10.152598
  C      -2.463331     -3.669521      9.206652
  C      -2.795651     -3.909310      7.845634
  C      -2.625789     -2.829016      6.949632
  O      -2.908292     -2.812531      5.719591
  H      -0.599208     -2.721266      1.752996
  H      -2.248092      1.081431      0.639697
  H      -4.216642      0.647353      2.069984
  H      -5.401630     -0.520145      3.526546
  H      -7.570486     -5.241086      4.983468
  H     -10.468447     -2.623297      3.127899
  H      -8.743060     -1.990576      1.409319
  H      -5.199398     -3.226961      1.368591
  H      -3.391889     -7.270048      8.160922
  H      -2.235037     -4.469906     11.195538
  H      -2.181211     -2.651568      9.485758
  H      -2.172857     -1.909192      7.362645
  N      -5.507147     -3.987060      6.119600
  H      -6.108251     -3.161351      6.129463
  H      -5.452834     -4.413878      7.043670
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874127618347
  N      -2.721519     -3.563422      3.222817
  C      -1.621241     -4.503837      2.973437
  C      -1.932363     -5.857760      3.590006
  N      -3.400731     -6.042338      3.585036
  C      -3.936644     -6.128524      2.203917
  C      -5.414465     -5.813581      2.258160
  N      -5.609929     -4.804480      3.301762
  Mo     -4.223960     -4.203077      4.629943
  N      -3.470138     -5.542167      6.118017
  C      -3.521686     -6.980902      5.831640
  C      -3.844550     -7.207003      4.371575
  H      -4.294571     -7.484165      6.435682
  H      -2.557753     -7.442703      6.104707
  H      -4.927790     -7.298289      4.227574
  H      -3.367779     -8.126627      3.992389
  H      -5.749799     -5.451126      1.272309
  H      -6.030178     -6.705381      2.481014
  H      -3.421196     -5.382201      1.591743
  H      -3.731963     -7.128551      1.788221
  H      -0.671105     -4.129691      3.391891
  H      -1.460199     -4.608712      1.885988
  H      -1.599793     -5.898580      4.632219
  H      -1.443169     -6.672281      3.029174
  C      -2.573384     -2.349511      2.624883
  C      -1.434485     -2.030157      1.844310
  C      -1.310692     -0.833149      1.133462
  C      -0.053010     -0.641754      0.387832
  O       0.882953     -1.442028      0.389424
  C       0.105951      0.621425     -0.463779
  O      -0.707443      1.152731     -1.160933
  F       1.391621      1.075283     -0.421818
  C      -2.337621      0.145443      1.190477
  C      -3.433161     -0.105856      1.977328
  C      -3.583116     -1.312416      2.718866
  C      -4.725642     -1.390369      3.532581
  O      -5.067229     -2.331483      4.329341
  C      -6.889498     -4.189083      3.242059
  C      -7.846610     -4.519424      4.203692
  C      -9.128802     -3.954989      4.164387
  C     -10.155648     -4.308603      5.161114
  O     -11.321804     -3.936350      5.129551
  C      -9.730871     -5.164183      6.365420
  O      -8.851890     -4.935674      7.140707
  F     -10.568593     -6.224427      6.534394
  C      -9.468580     -3.049502      3.136456
  C      -8.524435     -2.714474      2.184572
  C      -7.228027     -3.265134      2.221981
  C      -6.237076     -2.831790      1.212030
  O      -6.494754     -2.076779      0.281965
  C      -3.162396     -5.244051      7.422404
  C      -3.139270     -6.251342      8.419846
  C      -2.812370     -5.988181      9.754763
  C      -2.832825     -7.017460     10.811238
  O      -2.620459     -6.756250     11.999015
  C      -3.106058     -8.475168     10.436440
  O      -3.031247     -9.026864      9.371216
  F      -3.429972     -9.196550     11.547081
  C      -2.473854     -4.666378     10.152219
  C      -2.455622     -3.673446      9.206523
  C      -2.790251     -3.912622      7.845989
  C      -2.619391     -2.833469      6.949060
  O      -2.902447     -2.817512      5.719005
  H      -0.595712     -2.717064      1.767312
  H      -2.259109      1.073817      0.629968
  H      -4.229177      0.637378      2.057441
  H      -5.410596     -0.528264      3.519562
  H      -7.559875     -5.213046      4.992303
  H     -10.471717     -2.623127      3.117546
  H      -8.752981     -2.005036      1.387405
  H      -5.207034     -3.233694      1.345081
  H      -3.392036     -7.272326      8.162266
  H      -2.226027     -4.474603     11.194974
  H      -2.171751     -2.655873      9.485201
  H      -2.165024     -1.913707      7.360616
  N      -5.505587     -3.991225      6.124835
  H      -6.107787     -3.166400      6.139293
  H      -5.444041     -4.417835      7.048493
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874165193040
  N      -2.728916     -3.564813      3.237902
  C      -1.623222     -4.498492      2.987550
  C      -1.927821     -5.855621      3.600971
  N      -3.395482     -6.047329      3.595808
  C      -3.930633     -6.133848      2.214330
  C      -5.409254     -5.824094      2.268549
  N      -5.607933     -4.813535      3.310216
  Mo     -4.227176     -4.215202      4.644850
  N      -3.464827     -5.554871      6.129246
  C      -3.510816     -6.993077      5.839451
  C      -3.833527     -7.216465      4.379089
  H      -4.281588     -7.500780      6.442460
  H      -2.544926     -7.451737      6.110852
  H      -4.916406     -7.312255      4.235319
  H      -3.352678     -8.132649      3.996802
  H      -5.745803     -5.464044      1.282307
  H      -6.022267     -6.717441      2.492602
  H      -3.417753     -5.384821      1.603340
  H      -3.721938     -7.132645      1.797692
  H      -0.675350     -4.120255      3.407521
  H      -1.460820     -4.600288      1.900012
  H      -1.594790     -5.897262      4.642999
  H      -1.435001     -6.666544      3.038149
  C      -2.591050     -2.350671      2.638562
  C      -1.455262     -2.022934      1.856855
  C      -1.343000     -0.826727      1.143024
  C      -0.087090     -0.624054      0.397573
  O       0.849231     -1.423585      0.385864
  C       0.048533      0.627334     -0.475238
  O      -0.775410      1.131837     -1.179741
  F       1.328666      1.097699     -0.451601
  C      -2.379550      0.141773      1.196519
  C      -3.472010     -0.116976      1.985320
  C      -3.609794     -1.322158      2.731313
  C      -4.749087     -1.406344      3.549512
  O      -5.078551     -2.345554      4.353331
  C      -6.879940     -4.184183      3.231853
  C      -7.849967     -4.488918      4.188665
  C      -9.125971     -3.911972      4.126844
  C     -10.167850     -4.240867      5.116013
  O     -11.326501     -3.846184      5.071652
  C      -9.758883     -5.063052      6.348286
  O      -8.885037     -4.818197      7.124628
  F     -10.611991     -6.105960      6.546943
  C      -9.445273     -3.018859      3.081571
  C      -8.487959     -2.708537      2.134561
  C      -7.198113     -3.272415      2.193779
  C      -6.193378     -2.867501      1.185950
  O      -6.432819     -2.122547      0.242611
  C      -3.154771     -5.259079      7.433514
  C      -3.120887     -6.269641      8.427567
  C      -2.790936     -6.008469      9.762110
  C      -2.798781     -7.041812     10.815014
  O      -2.590691     -6.782220     12.003681
  C      -3.053763     -8.502011     10.435801
  O      -2.959513     -9.051752      9.371193
  F      -3.386151     -9.227040     11.541293
  C      -2.461004     -4.685671     10.163045
  C      -2.451881     -3.689708      9.220329
  C      -2.788549     -3.927007      7.860121
  C      -2.624237     -2.844599      6.965604
  O      -2.909078     -2.826910      5.736243
  H      -0.609958     -2.702101      1.782176
  H      -2.310369      1.068874      0.632545
  H      -4.274726      0.619167      2.063792
  H      -5.440705     -0.549568      3.536147
  H      -7.579004     -5.173224      4.991019
  H     -10.443823     -2.582915      3.045306
  H      -8.700937     -2.009570      1.323942
  H      -5.168689     -3.276420      1.337380
  H      -3.366472     -7.291640      8.167022
  H      -2.210712     -4.495686     11.205535
  H      -2.172998     -2.671340      9.501101
  H      -2.172723     -1.924096      7.378713
  N      -5.508502     -4.015010      6.141589
  H      -6.116382     -3.194427      6.159303
  H      -5.445753     -4.446448      7.062866
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874166123748
  N      -2.732081     -3.567695      3.221965
  C      -1.627638     -4.502959      2.972115
  C      -1.932401     -5.858742      3.587376
  N      -3.399661     -6.050937      3.583256
  C      -3.935927     -6.140890      2.202264
  C      -5.415778     -5.836911      2.258190
  N      -5.616235     -4.823805      3.296548
  Mo     -4.234045     -4.216070      4.627000
  N      -3.472146     -5.549563      6.116278
  C      -3.513933     -6.988821      5.830487
  C      -3.836310     -7.217552      4.370769
  H      -4.283603     -7.497024      6.434517
  H      -2.546807     -7.443712      6.103744
  H      -4.919235     -7.314494      4.228507
  H      -3.355186     -8.134913      3.991607
  H      -5.756541     -5.482585      1.271284
  H      -6.023825     -6.732624      2.486771
  H      -3.426650     -5.389994      1.590439
  H      -3.724119     -7.139255      1.786132
  H      -0.679668     -4.124757      3.391817
  H      -1.465169     -4.605747      1.884645
  H      -1.598766     -5.898692      4.629307
  H      -1.439534     -6.670599      3.025870
  C      -2.583366     -2.350449      2.631011
  C      -1.441777     -2.025923      1.856862
  C      -1.314473     -0.823108      1.156327
  C      -0.053906     -0.625023      0.418171
  O       0.872997     -1.435741      0.397422
  C       0.103992      0.641665     -0.427832
  O      -0.706426      1.169334     -1.131101
  F       1.389764      1.096096     -0.382992
  C      -2.341552      0.155030      1.216300
  C      -3.440865     -0.102473      1.995823
  C      -3.594045     -1.314742      2.727467
  C      -4.741245     -1.400054      3.533441
  O      -5.086823     -2.347230      4.321476
  C      -6.893847     -4.205927      3.228744
  C      -7.852719     -4.517100      4.194663
  C      -9.131760     -3.945251      4.147012
  C     -10.166026     -4.276340      5.144396
  O     -11.330293     -3.900912      5.093942
  C      -9.741442     -5.070968      6.390941
  O      -8.808851     -4.851867      7.104555
  F     -10.652132     -6.035078      6.691985
  C      -9.465265     -3.052388      3.105752
  C      -8.518276     -2.734143      2.151067
  C      -7.225181     -3.291587      2.197630
  C      -6.227389     -2.871797      1.189083
  O      -6.475798     -2.121641      0.252867
  C      -3.163796     -5.249083      7.419938
  C      -3.128684     -6.256912      8.416824
  C      -2.798536     -5.991964      9.750474
  C      -2.801918     -7.023309     10.805162
  O      -2.593641     -6.761197     11.993362
  C      -3.058266     -8.484252     10.429313
  O      -2.971713     -9.034503      9.364333
  F      -3.381848     -9.208224     11.537727
  C      -2.471176     -4.667565     10.148196
  C      -2.463836     -3.674048      9.202873
  C      -2.799535     -3.915484      7.843098
  C      -2.636078     -2.835263      6.945798
  O      -2.919387     -2.820893      5.716102
  H      -0.602705     -2.712243      1.777183
  H      -2.260627      1.087749      0.663203
  H      -4.237405      0.640030      2.077591
  H      -5.427941     -0.539286      3.520636
  H      -7.570891     -5.200865      4.993318
  H     -10.466119     -2.621010      3.080332
  H      -8.741664     -2.032205      1.345849
  H      -5.198725     -3.272282      1.335365
  H      -3.372821     -7.279779      8.158401
  H      -2.220957     -4.474494     11.190127
  H      -2.186823     -2.654492      9.481207
  H      -2.186197     -1.913311      7.357564
  N      -5.516276     -4.008713      6.120439
  H      -6.123167     -3.187206      6.130372
  H      -5.456289     -4.431185      7.045933
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874206622526
  N      -2.734740     -3.570026      3.230850
  C      -1.628996     -4.503380      2.979432
  C      -1.931537     -5.860227      3.594031
  N      -3.398845     -6.053693      3.591878
  C      -3.936119     -6.142894      2.211221
  C      -5.415603     -5.838440      2.268222
  N      -5.614512     -4.823590      3.305482
  Mo     -4.233198     -4.221487      4.638254
  N      -3.466058     -5.556108      6.125010
  C      -3.508072     -6.994990      5.837659
  C      -3.833371     -7.221924      4.378425
  H      -4.276122     -7.504084      6.442969
  H      -2.540236     -7.450182      6.107965
  H      -4.916412     -7.319628      4.237581
  H      -3.352043     -8.138257      3.997073
  H      -5.756897     -5.484900      1.281323
  H      -6.024252     -6.733245      2.498509
  H      -3.427327     -5.391483      1.599609
  H      -3.724337     -7.140948      1.794354
  H      -0.680968     -4.124451      3.398383
  H      -1.467623     -4.605345      1.891734
  H      -1.596113     -5.901075      4.635323
  H      -1.439143     -6.671072      3.030696
  C      -2.593896     -2.354146      2.635758
  C      -1.456079     -2.025923      1.857242
  C      -1.338886     -0.826246      1.150070
  C      -0.081395     -0.623213      0.407763
  O       0.855483     -1.422186      0.397261
  C       0.068456      0.642881     -0.440931
  O      -0.743887      1.159620     -1.149904
  F       1.347930      1.113228     -0.387269
  C      -2.372360      0.145284      1.207183
  C      -3.467853     -0.115148      1.991164
  C      -3.610974     -1.324192      2.730013
  C      -4.753740     -1.410670      3.542803
  O      -5.088542     -2.353424      4.340303
  C      -6.886509     -4.194685      3.227129
  C      -7.854968     -4.494099      4.186964
  C      -9.129769     -3.914314      4.126148
  C     -10.171237     -4.234433      5.119151
  O     -11.334496     -3.856062      5.060348
  C      -9.759628     -5.036792      6.364081
  O      -8.855734     -4.802604      7.109064
  F     -10.645823     -6.037902      6.618523
  C      -9.449581     -3.024907      3.077781
  C      -8.492836     -2.717666      2.129112
  C      -7.203608     -3.282757      2.188734
  C      -6.195866     -2.874764      1.185267
  O      -6.433312     -2.130881      0.240679
  C      -3.155166     -5.257247      7.428283
  C      -3.116462     -6.266393      8.423825
  C      -2.786046     -6.002177      9.757504
  C      -2.787778     -7.034788     10.811124
  O      -2.578949     -6.773803     11.999299
  C      -3.034425     -8.496651     10.432388
  O      -2.936457     -9.045826      9.367860
  F      -3.361337     -9.223364     11.538254
  C      -2.461165     -4.677621     10.156607
  C      -2.456604     -3.682912      9.212504
  C      -2.793205     -3.923398      7.852844
  C      -2.632721     -2.841783      6.956526
  O      -2.917715     -2.826871      5.727356
  H      -0.612883     -2.707356      1.779567
  H      -2.299159      1.075454      0.648771
  H      -4.268860      0.622687      2.071379
  H      -5.444306     -0.553025      3.529897
  H      -7.583775     -5.175614      4.991620
  H     -10.447359     -2.587138      3.042291
  H      -8.705236     -2.018497      1.318518
  H      -5.171021     -3.281937      1.340836
  H      -3.358895     -7.289595      8.164765
  H      -2.210672     -4.485311     11.198613
  H      -2.181435     -2.663114      9.491751
  H      -2.183953     -1.919332      7.368408
  N      -5.512796     -4.019758      6.135402
  H      -6.120025     -3.198556      6.151224
  H      -5.448946     -4.446591      7.058782
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874212388342
  N      -2.734258     -3.569761      3.229023
  C      -1.630311     -4.505187      2.977518
  C      -1.935241     -5.861393      3.592181
  N      -3.402853     -6.052180      3.590326
  C      -3.940259     -6.140819      2.209546
  C      -5.419529     -5.835868      2.267032
  N      -5.616803     -4.819871      3.303505
  Mo     -4.234593     -4.218538      4.635701
  N      -3.468028     -5.553043      6.123123
  C      -3.512926     -6.992038      5.836582
  C      -3.838812     -7.219508      4.377488
  H      -4.281813     -7.499213      6.442493
  H      -2.545977     -7.449065      6.106986
  H      -4.921944     -7.316175      4.236639
  H      -3.358457     -8.136571      3.996644
  H      -5.761842     -5.483117      1.280164
  H      -6.028082     -6.730357      2.498813
  H      -3.431410     -5.389111      1.598277
  H      -3.728794     -7.138769      1.792289
  H      -0.681539     -4.128179      3.396527
  H      -1.469168     -4.607311      1.889793
  H      -1.599624     -5.902763      4.633390
  H      -1.444581     -6.673226      3.028756
  C      -2.589958     -2.353542      2.635272
  C      -1.450467     -2.027336      1.858452
  C      -1.329085     -0.826967      1.153087
  C      -0.070286     -0.626024      0.412784
  O       0.863043     -1.429308      0.398797
  C       0.081995      0.639109     -0.436600
  O      -0.728768      1.155881     -1.147428
  F       1.361822      1.108515     -0.381354
  C      -2.360182      0.147140      1.210262
  C      -3.457388     -0.111525      1.992361
  C      -3.604658     -1.321213      2.729546
  C      -4.748896     -1.406155      3.540133
  O      -5.087505     -2.349362      4.335803
  C      -6.890247     -4.193986      3.228763
  C      -7.857158     -4.498125      4.188820
  C      -9.134355     -3.923642      4.128709
  C     -10.173885     -4.252559      5.120963
  O     -11.338779     -3.879358      5.065206
  C      -9.754635     -5.049895      6.366535
  O      -8.865516     -4.794890      7.122092
  F     -10.616172     -6.076109      6.606262
  C      -9.458227     -3.033376      3.082525
  C      -8.502850     -2.720798      2.134158
  C      -7.211805     -3.281821      2.192260
  C      -6.205415     -2.869091      1.189233
  O      -6.445323     -2.124876      0.245928
  C      -3.156266     -5.254159      7.426341
  C      -3.117580     -6.262933      8.422212
  C      -2.785933     -5.998484      9.755677
  C      -2.787833     -7.030590     10.809664
  O      -2.577761     -6.769470     11.997683
  C      -3.033677     -8.492508     10.431172
  O      -2.935339     -9.041668      9.366696
  F      -3.360279     -9.219442     11.537117
  C      -2.460018     -4.674035     10.154102
  C      -2.455470     -3.679664      9.209657
  C      -2.793132     -3.920397      7.850324
  C      -2.632756     -2.839172      6.953585
  O      -2.918334     -2.824694      5.724497
  H      -0.609107     -2.711030      1.780902
  H      -2.283849      1.077982      0.653329
  H      -4.256584      0.628293      2.072494
  H      -5.438100     -0.547413      3.526392
  H      -7.583414     -5.180618      4.991838
  H     -10.457950     -2.599960      3.047813
  H      -8.718093     -2.021167      1.324714
  H      -5.179509     -3.273915      1.343909
  H      -3.360562     -7.286115      8.163748
  H      -2.208789     -4.481532     11.195903
  H      -2.179397     -2.659937      9.488282
  H      -2.183675     -1.916593      7.364836
  N      -5.514405     -4.014920      6.132925
  H      -6.121055     -3.193287      6.148124
  H      -5.448572     -4.439147      7.057316
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874219979293
  N      -2.738481     -3.572684      3.232926
  C      -1.633017     -4.505789      2.979460
  C      -1.934846     -5.863204      3.593171
  N      -3.402178     -6.056988      3.592986
  C      -3.940368     -6.146441      2.212487
  C      -5.420135     -5.845644      2.271639
  N      -5.617968     -4.826386      3.304894
  Mo     -4.237550     -4.226421      4.639335
  N      -3.464833     -5.559368      6.125955
  C      -3.506165     -6.998320      5.838679
  C      -3.834456     -7.225709      4.380189
  H      -4.272437     -7.507948      6.445821
  H      -2.537435     -7.452941      6.106776
  H      -4.917653     -7.324441      4.241395
  H      -3.352977     -8.141594      3.997936
  H      -5.765357     -5.497351      1.284265
  H      -6.025845     -6.740963      2.507643
  H      -3.434568     -5.392189      1.601795
  H      -3.725894     -7.143311      1.794199
  H      -0.684553     -4.127576      3.398094
  H      -1.472631     -4.606508      1.891491
  H      -1.597566     -5.905036      4.633804
  H      -1.443608     -6.673623      3.028235
  C      -2.597887     -2.355634      2.640310
  C      -1.459258     -2.025151      1.863864
  C      -1.341661     -0.823732      1.159895
  C      -0.083262     -0.617052      0.420621
  O       0.851322     -1.418555      0.401637
  C       0.064855      0.650474     -0.425969
  O      -0.745018      1.160544     -1.142464
  F       1.340270      1.130447     -0.360785
  C      -2.376037      0.146799      1.217047
  C      -3.472870     -0.116251      1.998247
  C      -3.616223     -1.326758      2.734762
  C      -4.760507     -1.415518      3.545256
  O      -5.095623     -2.359144      4.341598
  C      -6.887908     -4.194241      3.222023
  C      -7.858037     -4.483477      4.183062
  C      -9.132382     -3.903650      4.114417
  C     -10.174759     -4.216465      5.108876
  O     -11.339836     -3.845005      5.043056
  C      -9.757006     -4.989407      6.370061
  O      -8.863344     -4.724130      7.116926
  F     -10.624472     -6.004218      6.635628
  C      -9.450312     -3.023943      3.057535
  C      -8.491318     -2.725354      2.108169
  C      -7.202679     -3.290774      2.175307
  C      -6.192080     -2.892350      1.170952
  O      -6.426115     -2.156642      0.219197
  C      -3.151975     -5.260446      7.428685
  C      -3.107395     -6.270063      8.423637
  C      -2.775617     -6.005264      9.756862
  C      -2.772221     -7.038808     10.809551
  O      -2.567230     -6.778017     11.998357
  C      -3.009921     -8.501584     10.428671
  O      -2.900720     -9.049664      9.364781
  F      -3.343067     -9.229996     11.531635
  C      -2.455816     -4.679770     10.156520
  C      -2.456530     -3.684509      9.212948
  C      -2.794141     -3.925588      7.853710
  C      -2.638491     -2.842915      6.957621
  O      -2.924570     -2.828809      5.728847
  H      -0.615728     -2.706131      1.785924
  H      -2.302628      1.078307      0.660766
  H      -4.274711      0.620695      2.078297
  H      -5.452294     -0.558859      3.531694
  H      -7.588971     -5.158286      4.994140
  H     -10.448111     -2.586720      3.015987
  H      -8.701717     -2.033176      1.291069
  H      -5.167621     -3.297524      1.334605
  H      -3.346060     -7.294098      8.164469
  H      -2.204748     -4.487108     11.198329
  H      -2.184806     -2.663809      9.492263
  H      -2.192787     -1.918903      7.369398
  N      -5.516054     -4.027719      6.138185
  H      -6.125219     -3.207924      6.154749
  H      -5.447163     -4.451640      7.062510
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874225714995
  N      -2.740092     -3.574601      3.231776
  C      -1.635479     -4.508381      2.977076
  C      -1.937436     -5.865533      3.591136
  N      -3.404836     -6.058960      3.592060
  C      -3.943664     -6.148843      2.211770
  C      -5.423640     -5.849949      2.271955
  N      -5.621213     -4.828954      3.303537
  Mo     -4.240287     -4.228172      4.637403
  N      -3.465209     -5.559368      6.124795
  C      -3.506260     -6.998531      5.838481
  C      -3.836317     -7.227123      4.380531
  H      -4.271663     -7.507999      6.446864
  H      -2.537079     -7.452681      6.105747
  H      -4.919675     -7.325998      4.243290
  H      -3.355300     -8.143319      3.998432
  H      -5.770747     -5.504189      1.284367
  H      -6.027758     -6.745696      2.510496
  H      -3.439506     -5.393069      1.601574
  H      -3.727767     -7.145082      1.792719
  H      -0.686413     -4.130776      3.394881
  H      -1.476176     -4.609063      1.888939
  H      -1.599262     -5.907224      4.631473
  H      -1.446956     -6.676278      3.026008
  C      -2.598333     -2.357066      2.640382
  C      -1.458998     -2.026833      1.864932
  C      -1.339167     -0.824145      1.163519
  C      -0.080251     -0.617455      0.425397
  O       0.853195     -1.420289      0.403954
  C       0.072104      0.654503     -0.413479
  O      -0.733294      1.166578     -1.133520
  F       1.346271      1.136345     -0.336374
  C      -2.372147      0.147778      1.221972
  C      -3.470199     -0.115578      2.001329
  C      -3.615912     -1.327429      2.735251
  C      -4.761877     -1.416683      3.543279
  O      -5.099937     -2.361786      4.336632
  C      -6.890923     -4.196723      3.220140
  C      -7.860955     -4.484024      4.181817
  C      -9.135108     -3.903955      4.112348
  C     -10.176965     -4.215392      5.107909
  O     -11.343843     -3.850605      5.038668
  C      -9.755999     -4.979514      6.373369
  O      -8.861590     -4.706998      7.116709
  F     -10.621425     -5.993507      6.648197
  C      -9.453130     -3.025833      3.054296
  C      -8.493803     -2.728137      2.104879
  C      -7.205340     -3.293716      2.172885
  C      -6.193395     -2.895012      1.170034
  O      -6.426178     -2.159919      0.217579
  C      -3.151626     -5.259564      7.427092
  C      -3.104348     -6.268844      8.422344
  C      -2.771878     -6.003088      9.755201
  C      -2.765786     -7.036524     10.807988
  O      -2.560785     -6.775360     11.996690
  C      -2.999190     -8.500039     10.427015
  O      -2.886760     -9.047797      9.363352
  F      -3.331751     -9.229202     11.529603
  C      -2.454249     -4.676965     10.154360
  C      -2.457555     -3.681956      9.210503
  C      -2.795763     -3.924001      7.851603
  C      -2.642956     -2.841094      6.955202
  O      -2.929655     -2.827926      5.726626
  H      -0.616485     -2.708945      1.785718
  H      -2.296971      1.080406      0.667750
  H      -4.271296      0.622135      2.081855
  H      -5.452892     -0.559389      3.529889
  H      -7.591999     -5.157675      4.993992
  H     -10.450896     -2.588571      3.012287
  H      -8.703785     -2.036265      1.287409
  H      -5.169035     -3.299611      1.335951
  H      -3.341216     -7.293388      8.163552
  H      -2.202727     -4.483577     11.195925
  H      -2.187434     -2.660694      9.489323
  H      -2.199068     -1.916047      7.366637
  N      -5.518457     -4.029212      6.136538
  H      -6.127022     -3.208937      6.152946
  H      -5.447465     -4.450633      7.061851
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874228257096
  N      -2.741054     -3.576009      3.232318
  C      -1.637326     -4.510450      2.976333
  C      -1.939686     -5.867419      3.590494
  N      -3.407235     -6.060220      3.592132
  C      -3.946395     -6.150214      2.211938
  C      -5.426405     -5.852324      2.272766
  N      -5.623560     -4.829914      3.303085
  Mo     -4.242268     -4.229278      4.637057
  N      -3.465006     -5.559512      6.124665
  C      -3.506553     -6.998776      5.838910
  C      -3.838431     -7.227932      4.381409
  H      -4.271355     -7.507820      6.448421
  H      -2.537162     -7.453073      6.105170
  H      -4.921998     -7.326419      4.245606
  H      -3.358235     -8.144488      3.999127
  H      -5.774784     -5.508458      1.284979
  H      -6.029610     -6.748184      2.513256
  H      -3.443255     -5.393328      1.602246
  H      -3.729558     -7.145972      1.792252
  H      -0.687626     -4.133586      3.393361
  H      -1.479086     -4.610967      1.888021
  H      -1.600976     -5.909084      4.630640
  H      -1.449911     -6.678488      3.025233
  C      -2.598756     -2.358247      2.641460
  C      -1.459131     -2.028239      1.866406
  C      -1.338214     -0.824950      1.166202
  C      -0.079339     -0.618121      0.428326
  O       0.853590     -1.421544      0.404772
  C       0.074892      0.656455     -0.405973
  O      -0.727200      1.167519     -1.130336
  F       1.346884      1.142538     -0.318469
  C      -2.370418      0.147726      1.225336
  C      -3.469019     -0.115689      2.003890
  C      -3.615909     -1.328174      2.736588
  C      -4.762989     -1.417645      3.543041
  O      -5.103111     -2.363619      4.334496
  C      -6.892803     -4.197090      3.218699
  C      -7.863417     -4.482697      4.180299
  C      -9.137450     -3.902539      4.109128
  C     -10.179615     -4.213647      5.104499
  O     -11.347627     -3.853249      5.032773
  C      -9.757157     -4.972216      6.372773
  O      -8.866347     -4.691646      7.117360
  F     -10.616410     -5.991311      6.648315
  C      -9.454803     -3.025752      3.049895
  C      -8.494626     -2.729086      2.100960
  C      -7.206403     -3.294886      2.170481
  C      -6.193043     -2.896577      1.168935
  O      -6.424482     -2.162488      0.215454
  C      -3.150335     -5.259280      7.426567
  C      -3.100701     -6.268400      8.421934
  C      -2.766975     -6.002100      9.754381
  C      -2.758713     -7.035547     10.807095
  O      -2.553309     -6.774404     11.995720
  C      -2.990394     -8.499346     10.425996
  O      -2.875771     -9.046886      9.362490
  F      -3.323715     -9.228736     11.528150
  C      -2.450572     -4.675628     10.153180
  C      -2.456337     -3.680689      9.209241
  C      -2.795786     -3.923248      7.850760
  C      -2.645935     -2.839863      6.954358
  O      -2.933844     -2.827070      5.726086
  H      -0.617165     -2.710962      1.786435
  H      -2.294414      1.080842      0.671996
  H      -4.269805      0.622351      2.084532
  H      -5.453505     -0.559950      3.529543
  H      -7.595083     -5.155493      4.993435
  H     -10.452550     -2.588544      3.006652
  H      -8.703772     -2.037756      1.282814
  H      -5.168912     -3.300933      1.336945
  H      -3.336386     -7.293281      8.163409
  H      -2.198161     -4.481840     11.194455
  H      -2.187238     -2.659049      9.487672
  H      -2.203579     -1.914001      7.365596
  N      -5.520161     -4.030680      6.136648
  H      -6.128893     -3.210507      6.153024
  H      -5.446595     -4.449858      7.062776
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874228732070
  N      -2.741247     -3.576504      3.233239
  C      -1.637904     -4.511225      2.976728
  C      -1.940577     -5.868121      3.590844
  N      -3.408222     -6.060616      3.592386
  C      -3.947194     -6.150686      2.212138
  C      -5.427174     -5.852823      2.272788
  N      -5.624337     -4.829986      3.302714
  Mo     -4.243120     -4.229537      4.637218
  N      -3.465059     -5.559536      6.124828
  C      -3.507001     -6.998818      5.839259
  C      -3.839649     -7.228050      4.381920
  H      -4.271619     -7.507597      6.449225
  H      -2.537574     -7.453316      6.105056
  H      -4.923348     -7.325983      4.246732
  H      -3.360105     -8.144900      3.999524
  H      -5.775607     -5.509515      1.284830
  H      -6.030338     -6.748599      2.513730
  H      -3.444115     -5.393608      1.602611
  H      -3.730115     -7.146362      1.792398
  H      -0.687933     -4.134712      3.393462
  H      -1.480066     -4.611630      1.888342
  H      -1.601991     -5.909705      4.631019
  H      -1.450907     -6.679336      3.025714
  C      -2.598816     -2.358717      2.642424
  C      -1.459093     -2.028828      1.867495
  C      -1.337919     -0.825411      1.167543
  C      -0.079163     -0.618418      0.429656
  O       0.853425     -1.422190      0.404589
  C       0.075005      0.656636     -0.403842
  O      -0.725824      1.165608     -1.131021
  F       1.345601      1.145705     -0.312042
  C      -2.369873      0.147496      1.226775
  C      -3.468597     -0.115855      2.005189
  C      -3.615819     -1.328497      2.737570
  C      -4.763444     -1.418045      3.543293
  O      -5.104542     -2.364332      4.333960
  C      -6.893381     -4.196913      3.217745
  C      -7.864210     -4.481818      4.179356
  C      -9.138129     -3.901414      4.107680
  C     -10.180422     -4.212076      5.103015
  O     -11.348597     -3.852358      5.030777
  C      -9.758227     -4.970438      6.371532
  O      -8.868443     -4.688691      7.116875
  F     -10.616253     -5.990812      6.646182
  C      -9.455116     -3.025083      3.047997
  C      -8.494689     -2.729075      2.099111
  C      -7.206612     -3.295122      2.169074
  C      -6.192924     -2.897245      1.167719
  O      -6.423965     -2.163419      0.213961
  C      -3.149862     -5.259172      7.426549
  C      -3.099315     -6.268262      8.421926
  C      -2.764795     -6.001855      9.754162
  C      -2.755637     -7.035294     10.806853
  O      -2.548084     -6.774387     11.995159
  C      -2.986553     -8.499253     10.425770
  O      -2.871598     -9.046643      9.362220
  F      -3.319047     -9.228900     11.527955
  C      -2.448499     -4.675316     10.152781
  C      -2.455391     -3.680355      9.208865
  C      -2.795710     -3.922993      7.850614
  C      -2.647507     -2.839244      6.954372
  O      -2.936296     -2.826346      5.726293
  H      -0.617207     -2.711649      1.787405
  H      -2.293651      1.080687      0.673554
  H      -4.269319      0.622254      2.085799
  H      -5.453682     -0.560129      3.529648
  H      -7.596037     -5.154266      4.992835
  H     -10.452751     -2.587656      3.004338
  H      -8.703511     -2.038016      1.280649
  H      -5.168878     -3.301638      1.336163
  H      -3.334764     -7.293212      8.163474
  H      -2.195434     -4.481439     11.193880
  H      -2.186573     -2.658603      9.487153
  H      -2.205858     -1.913054      7.365610
  N      -5.521196     -4.031453      6.136806
  H      -6.130037     -3.211363      6.153300
  H      -5.446564     -4.449916      7.063164
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874229640245
  N      -2.741441     -3.577274      3.234929
  C      -1.638569     -4.512320      2.977752
  C      -1.941684     -5.869087      3.591857
  N      -3.409480     -6.061132      3.593059
  C      -3.948008     -6.151407      2.212693
  C      -5.427867     -5.853010      2.272710
  N      -5.625076     -4.829808      3.302292
  Mo     -4.244093     -4.229749      4.637885
  N      -3.464820     -5.559513      6.125315
  C      -3.507685     -6.998820      5.840063
  C      -3.841521     -7.228065      4.382964
  H      -4.272121     -7.507022      6.450740
  H      -2.538289     -7.453811      6.105139
  H      -4.925452     -7.324840      4.248676
  H      -3.363208     -8.145480      4.000382
  H      -5.775885     -5.510073      1.284478
  H      -6.031410     -6.748491      2.513844
  H      -3.444567     -5.394536      1.603171
  H      -3.730932     -7.147188      1.793221
  H      -0.688219     -4.136248      3.394032
  H      -1.481294     -4.612612      1.889267
  H      -1.603503     -5.910403      4.632155
  H      -1.452014     -6.680537      3.027090
  C      -2.599113     -2.359595      2.643810
  C      -1.459399     -2.029878      1.868827
  C      -1.338334     -0.826550      1.168696
  C      -0.079944     -0.619155      0.430544
  O       0.853112     -1.422333      0.404628
  C       0.073907      0.656703     -0.401685
  O      -0.724674      1.161647     -1.134034
  F       1.341584      1.151868     -0.301536
  C      -2.370148      0.146455      1.227822
  C      -3.468819     -0.116711      2.006400
  C      -3.616070     -1.329319      2.738844
  C      -4.764264     -1.418852      3.543873
  O      -5.106429     -2.365289      4.333907
  C      -6.893814     -4.196329      3.216465
  C      -7.865207     -4.480783      4.177674
  C      -9.138951     -3.899972      4.105282
  C     -10.181851     -4.210558      5.099858
  O     -11.349417     -3.848684      5.028270
  C      -9.761008     -4.970399      6.367993
  O      -8.872825     -4.688610      7.115205
  F     -10.618365     -5.992094      6.639796
  C      -9.455003     -3.023536      3.045419
  C      -8.494006     -2.728059      2.096974
  C      -7.206181     -3.294617      2.167524
  C      -6.191843     -2.896848      1.166842
  O      -6.422166     -2.162847      0.213060
  C      -3.148551     -5.258976      7.426706
  C      -3.096650     -6.268019      8.422068
  C      -2.760189     -6.001609      9.753828
  C      -2.749221     -7.035117     10.806379
  O      -2.540003     -6.774457     11.994453
  C      -2.983290     -8.498776     10.425901
  O      -2.869919     -9.046545      9.362420
  F      -3.316806     -9.227411     11.528360
  C      -2.443493     -4.675054     10.152051
  C      -2.452287     -3.680025      9.208209
  C      -2.794560     -3.922658      7.850434
  C      -2.649171     -2.838322      6.954471
  O      -2.939907     -2.825050      5.726803
  H      -0.617388     -2.712581      1.788856
  H      -2.293961      1.079527      0.674331
  H      -4.269581      0.621364      2.086880
  H      -5.454200     -0.560698      3.529829
  H      -7.597433     -5.153221      4.991286
  H     -10.452410     -2.585646      3.001134
  H      -8.702132     -2.036966      1.278358
  H      -5.167994     -3.301604      1.335568
  H      -3.332184     -7.292988      8.163789
  H      -2.188826     -4.481147     11.192752
  H      -2.183546     -2.658172      9.486202
  H      -2.208318     -1.911713      7.365577
  N      -5.522531     -4.032784      6.137475
  H      -6.131761     -3.212996      6.154317
  H      -5.446306     -4.450536      7.064012
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230160772
  N      -2.741637     -3.577407      3.235177
  C      -1.638545     -4.512263      2.978253
  C      -1.941551     -5.869083      3.592317
  N      -3.409323     -6.061289      3.593320
  C      -3.947663     -6.151788      2.212930
  C      -5.427463     -5.852836      2.272530
  N      -5.624733     -4.829739      3.302162
  Mo     -4.244073     -4.229830      4.638237
  N      -3.464826     -5.559643      6.125549
  C      -3.507791     -6.998952      5.840324
  C      -3.841582     -7.228136      4.383228
  H      -4.272238     -7.507119      6.451009
  H      -2.538411     -7.453987      6.105391
  H      -4.925536     -7.324634      4.248854
  H      -3.363465     -8.145670      4.000687
  H      -5.774943     -5.509563      1.284221
  H      -6.031444     -6.748126      2.513275
  H      -3.443727     -5.395552      1.603037
  H      -3.730998     -7.147875      1.793962
  H      -0.688319     -4.136059      3.394699
  H      -1.481043     -4.612528      1.889797
  H      -1.603553     -5.910349      4.632673
  H      -1.451671     -6.680453      3.027617
  C      -2.599466     -2.359732      2.644035
  C      -1.459714     -2.029793      1.869166
  C      -1.338986     -0.826529      1.168900
  C      -0.080535     -0.618626      0.431047
  O       0.852794     -1.421453      0.405049
  C       0.072556      0.656890     -0.401912
  O      -0.726062      1.160324     -1.135244
  F       1.339648      1.153414     -0.301292
  C      -2.371117      0.146144      1.227649
  C      -3.469768     -0.117173      2.006211
  C      -3.616661     -1.329666      2.738916
  C      -4.764740     -1.419256      3.544136
  O      -5.106478     -2.365396      4.334722
  C      -6.893391     -4.196067      3.216184
  C      -7.864885     -4.480266      4.177370
  C      -9.138446     -3.899038      4.105027
  C     -10.181549     -4.208637      5.099655
  O     -11.348537     -3.844701      5.028530
  C      -9.762190     -4.970737      6.366940
  O      -8.872680     -4.692486      7.113929
  F     -10.622602     -5.989943      6.638217
  C      -9.454196     -3.022611      3.045005
  C      -8.493193     -2.727611      2.096450
  C      -7.205479     -3.294484      2.167067
  C      -6.191218     -2.897287      1.166082
  O      -6.421488     -2.163195      0.212332
  C      -3.148419     -5.259087      7.426915
  C      -3.096595     -6.268119      8.422275
  C      -2.759775     -6.001791      9.753957
  C      -2.748563     -7.035271     10.806520
  O      -2.537818     -6.774728     11.994357
  C      -2.983152     -8.498879     10.426222
  O      -2.870662     -9.046717      9.362678
  F      -3.315884     -9.227468     11.528959
  C      -2.442682     -4.675276     10.152056
  C      -2.451545     -3.680241      9.208233
  C      -2.794176     -3.922806      7.850518
  C      -2.648968     -2.838487      6.954572
  O      -2.940200     -2.825033      5.726996
  H      -0.617431     -2.712200      1.789555
  H      -2.295171      1.079125      0.673961
  H      -4.270715      0.620711      2.086557
  H      -5.454872     -0.561267      3.529843
  H      -7.597226     -5.152636      4.991060
  H     -10.451431     -2.584345      3.000679
  H      -8.701189     -2.036682      1.277664
  H      -5.167437     -3.302321      1.334521
  H      -3.332532     -7.293014      8.164072
  H      -2.187662     -4.481412     11.192678
  H      -2.182632     -2.658426      9.486193
  H      -2.207840     -1.911951      7.365532
  N      -5.522671     -4.033381      6.137751
  H      -6.132163     -3.213785      6.154802
  H      -5.446650     -4.451666      7.064076
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230495208
  N      -2.741817     -3.577633      3.234921
  C      -1.638608     -4.512426      2.978210
  C      -1.941551     -5.869268      3.592299
  N      -3.409295     -6.061518      3.593347
  C      -3.947605     -6.152240      2.212989
  C      -5.427337     -5.852718      2.272310
  N      -5.624500     -4.829706      3.301972
  Mo     -4.244018     -4.229864      4.638264
  N      -3.464758     -5.559563      6.125536
  C      -3.507900     -6.998904      5.840460
  C      -3.841747     -7.228186      4.383419
  H      -4.272340     -7.506963      6.451238
  H      -2.538543     -7.453997      6.105521
  H      -4.925721     -7.324442      4.248990
  H      -3.363834     -8.145885      4.001017
  H      -5.774367     -5.509066      1.283962
  H      -6.031724     -6.747825      2.512703
  H      -3.443196     -5.396658      1.602686
  H      -3.731438     -7.148648      1.794506
  H      -0.688454     -4.136196      3.394795
  H      -1.480940     -4.612683      1.889777
  H      -1.603501     -5.910551      4.632636
  H      -1.451657     -6.680594      3.027544
  C      -2.599611     -2.359906      2.643939
  C      -1.459756     -2.029810      1.869253
  C      -1.339106     -0.826512      1.169085
  C      -0.080508     -0.618196      0.431649
  O       0.853050     -1.420732      0.405687
  C       0.072351      0.657312     -0.401415
  O      -0.725918      1.159650     -1.135864
  F       1.338829      1.155067     -0.299460
  C      -2.371422      0.145973      1.227555
  C      -3.470197     -0.117498      2.005889
  C      -3.616986     -1.329966      2.738666
  C      -4.765016     -1.419550      3.543975
  O      -5.106464     -2.365408      4.335027
  C      -6.893156     -4.195970      3.216153
  C      -7.864651     -4.480316      4.177289
  C      -9.138115     -3.898898      4.105196
  C     -10.181205     -4.207932      5.100005
  O     -11.347686     -3.842128      5.029658
  C      -9.762686     -4.971927      6.366392
  O      -8.872161     -4.696446      7.113222
  F     -10.625332     -5.989361      6.637120
  C      -9.453831     -3.022266      3.045275
  C      -8.492923     -2.727297      2.096625
  C      -7.205222     -3.294274      2.167131
  C      -6.191088     -2.897282      1.165922
  O      -6.421416     -2.163013      0.212291
  C      -3.148259     -5.258927      7.426879
  C      -3.096574     -6.267893      8.422289
  C      -2.759549     -6.001573      9.753917
  C      -2.748219     -7.034990     10.806529
  O      -2.536726     -6.774437     11.994238
  C      -2.983653     -8.498498     10.426459
  O      -2.872039     -9.046501      9.362919
  F      -3.316140     -9.226865     11.529454
  C      -2.442147     -4.675063     10.151845
  C      -2.450961     -3.680074      9.207991
  C      -2.793809     -3.922648      7.850310
  C      -2.648677     -2.838436      6.954282
  O      -2.940408     -2.824944      5.726806
  H      -0.617392     -2.712130      1.789821
  H      -2.295535      1.078963      0.673864
  H      -4.271252      0.620282      2.086106
  H      -5.455276     -0.561667      3.529487
  H      -7.597004     -5.152789      4.990902
  H     -10.451002     -2.583845      3.001105
  H      -8.700965     -2.036366      1.277858
  H      -5.167338     -3.302520      1.334072
  H      -3.332884     -7.292738      8.164228
  H      -2.186911     -4.481183     11.192412
  H      -2.181919     -2.658276      9.485891
  H      -2.207208     -1.911940      7.364960
  N      -5.522746     -4.033802      6.137731
  H      -6.132400     -3.214325      6.155019
  H      -5.446908     -4.452548      7.063874
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230542177
  N      -2.742034     -3.577897      3.234680
  C      -1.638843     -4.512724      2.978013
  C      -1.941797     -5.869577      3.592117
  N      -3.409531     -6.061777      3.593355
  C      -3.947926     -6.152644      2.213047
  C      -5.427616     -5.852881      2.272340
  N      -5.624608     -4.829787      3.301913
  Mo     -4.244148     -4.229979      4.638225
  N      -3.464700     -5.559481      6.125500
  C      -3.507988     -6.998851      5.840583
  C      -3.842016     -7.228295      4.383622
  H      -4.272378     -7.506802      6.451511
  H      -2.538633     -7.453984      6.105585
  H      -4.926007     -7.324459      4.249260
  H      -3.364225     -8.146101      4.001318
  H      -5.774544     -5.509164      1.283974
  H      -6.032134     -6.747902      2.512715
  H      -3.443346     -5.397352      1.602534
  H      -3.732005     -7.149202      1.794783
  H      -0.688689     -4.136554      3.394656
  H      -1.481135     -4.612959      1.889583
  H      -1.603556     -5.910930      4.632390
  H      -1.452030     -6.680897      3.027241
  C      -2.599708     -2.360102      2.643892
  C      -1.459737     -2.029933      1.869397
  C      -1.338985     -0.826553      1.169413
  C      -0.080309     -0.618018      0.432224
  O       0.853313     -1.420471      0.406092
  C       0.072646      0.657756     -0.400404
  O      -0.725131      1.159541     -1.135754
  F       1.338615      1.156455     -0.296823
  C      -2.371337      0.145896      1.227770
  C      -3.470254     -0.117664      2.005868
  C      -3.617120     -1.330168      2.738581
  C      -4.765201     -1.419726      3.543828
  O      -5.106655     -2.365484      4.335008
  C      -6.893222     -4.195954      3.216143
  C      -7.864817     -4.480302      4.177178
  C      -9.138218     -3.898781      4.105030
  C     -10.181447     -4.207667      5.099764
  O     -11.347786     -3.841399      5.029434
  C      -9.763295     -4.972140      6.365964
  O      -8.872581     -4.697438      7.112855
  F     -10.626586     -5.989103      6.636424
  C      -9.453816     -3.022061      3.045136
  C      -8.492837     -2.727098      2.096554
  C      -7.205187     -3.294180      2.167147
  C      -6.190939     -2.897298      1.165999
  O      -6.421128     -2.163021      0.212336
  C      -3.148070     -5.258763      7.426805
  C      -3.096259     -6.267668      8.422254
  C      -2.759020     -6.001298      9.753824
  C      -2.747450     -7.034670     10.806470
  O      -2.535752     -6.774059     11.994134
  C      -2.983015     -8.498170     10.426504
  O      -2.871544     -9.046254      9.363005
  F      -3.315454     -9.226459     11.529593
  C      -2.441568     -4.674756     10.151615
  C      -2.450511     -3.679815      9.207720
  C      -2.793558     -3.922455      7.850096
  C      -2.648596     -2.838318      6.953972
  O      -2.940704     -2.824900      5.726579
  H      -0.617413     -2.712308      1.789986
  H      -2.295388      1.078945      0.674171
  H      -4.271347      0.620085      2.085982
  H      -5.455508     -0.561883      3.529205
  H      -7.597334     -5.152862      4.990770
  H     -10.450967     -2.583600      3.000943
  H      -8.700792     -2.036135      1.277792
  H      -5.167266     -3.302684      1.334236
  H      -3.332621     -7.292527      8.164304
  H      -2.186166     -4.480823     11.192133
  H      -2.181445     -2.658000      9.485535
  H      -2.206965     -1.911795      7.364404
  N      -5.522916     -4.034094      6.137701
  H      -6.132734     -3.214733      6.155037
  H      -5.447009     -4.452835      7.063846
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230407539
  N      -2.742114     -3.578090      3.234443
  C      -1.638999     -4.512997      2.977745
  C      -1.942012     -5.869859      3.591841
  N      -3.409748     -6.061964      3.593290
  C      -3.948253     -6.152893      2.213029
  C      -5.427914     -5.853024      2.272389
  N      -5.624741     -4.829854      3.301898
  Mo     -4.244234     -4.230071      4.638123
  N      -3.464620     -5.559392      6.125414
  C      -3.508009     -6.998787      5.840610
  C      -3.842221     -7.228369      4.383718
  H      -4.272348     -7.506661      6.451667
  H      -2.538648     -7.453948      6.105545
  H      -4.926225     -7.324509      4.249442
  H      -3.364502     -8.146245      4.001483
  H      -5.774856     -5.509311      1.284023
  H      -6.032465     -6.748008      2.512815
  H      -3.443624     -5.397702      1.602430
  H      -3.732455     -7.149509      1.794830
  H      -0.688820     -4.136922      3.394424
  H      -1.481297     -4.613199      1.889312
  H      -1.603540     -5.911327      4.632033
  H      -1.452421     -6.681181      3.026808
  C      -2.599684     -2.360241      2.643819
  C      -1.459642     -2.030045      1.869434
  C      -1.338757     -0.826583      1.169638
  C      -0.080063     -0.617971      0.432529
  O       0.853478     -1.420504      0.406067
  C       0.073111      0.658131     -0.399546
  O      -0.724256      1.159751     -1.135443
  F       1.338771      1.157346     -0.294709
  C      -2.371062      0.145911      1.228020
  C      -3.470085     -0.117703      2.005948
  C      -3.617085     -1.330273      2.738527
  C      -4.765236     -1.419803      3.543685
  O      -5.106783     -2.365533      4.334852
  C      -6.893334     -4.195968      3.216177
  C      -7.864965     -4.480371      4.177151
  C      -9.138355     -3.898847      4.104986
  C     -10.181618     -4.207831      5.099681
  O     -11.347992     -3.841702      5.029266
  C      -9.763388     -4.972226      6.365888
  O      -8.872808     -4.697383      7.112880
  F     -10.626497     -5.989409      6.636233
  C      -9.453941     -3.022054      3.045161
  C      -8.492931     -2.727020      2.096619
  C      -7.205299     -3.294118      2.167224
  C      -6.191006     -2.897272      1.166102
  O      -6.421142     -2.163051      0.212382
  C      -3.147926     -5.258611      7.426700
  C      -3.096038     -6.267461      8.422197
  C      -2.758772     -6.001014      9.753750
  C      -2.747189     -7.034338     10.806440
  O      -2.535644     -6.773657     11.994114
  C      -2.982632     -8.497855     10.426483
  O      -2.871055     -9.045961      9.363013
  F      -3.315130     -9.226143     11.529580
  C      -2.441347     -4.674443     10.151455
  C      -2.450328     -3.679552      9.207510
  C      -2.793432     -3.922269      7.849916
  C      -2.648564     -2.838192      6.953706
  O      -2.940883     -2.824891      5.726366
  H      -0.617405     -2.712522      1.789957
  H      -2.295022      1.079034      0.674551
  H      -4.271172      0.620055      2.086023
  H      -5.455519     -0.561945      3.529033
  H      -7.597577     -5.153008      4.990715
  H     -10.451109     -2.583626      3.001000
  H      -8.700867     -2.036007      1.277894
  H      -5.167373     -3.302709      1.334451
  H      -3.332355     -7.292354      8.164334
  H      -2.185938     -4.480448     11.191961
  H      -2.181275     -2.657718      9.485261
  H      -2.206865     -1.911624      7.363958
  N      -5.523019     -4.034260      6.137607
  H      -6.132905     -3.214950      6.154965
  H      -5.447005     -4.452887      7.063794
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230832810
  N      -2.742049     -3.578105      3.234396
  C      -1.638981     -4.513058      2.977704
  C      -1.942072     -5.869926      3.591769
  N      -3.409813     -6.061955      3.593259
  C      -3.948328     -6.152874      2.213001
  C      -5.427977     -5.852949      2.272366
  N      -5.624762     -4.829799      3.301907
  Mo     -4.244227     -4.230028      4.638089
  N      -3.464607     -5.559302      6.125376
  C      -3.508068     -6.998701      5.840605
  C      -3.842316     -7.228318      4.383725
  H      -4.272424     -7.506523      6.451687
  H      -2.538726     -7.453901      6.105543
  H      -4.926324     -7.324439      4.249463
  H      -3.364626     -8.146223      4.001519
  H      -5.774903     -5.509203      1.284006
  H      -6.032556     -6.747921      2.512767
  H      -3.443664     -5.397699      1.602411
  H      -3.732570     -7.149498      1.794802
  H      -0.688801     -4.137034      3.394425
  H      -1.481254     -4.613249      1.889274
  H      -1.603532     -5.911464      4.631936
  H      -1.452555     -6.681254      3.026678
  C      -2.599577     -2.360260      2.643787
  C      -1.459520     -2.030100      1.869411
  C      -1.338590     -0.826645      1.169611
  C      -0.079926     -0.618076      0.432448
  O       0.853564     -1.420662      0.405855
  C       0.073308      0.658093     -0.399501
  O      -0.723895      1.159559     -1.135676
  F       1.338827      1.157571     -0.294179
  C      -2.370856      0.145888      1.227998
  C      -3.469887     -0.117688      2.005929
  C      -3.616935     -1.330251      2.738509
  C      -4.765110     -1.419720      3.543648
  O      -5.106750     -2.365444      4.334783
  C      -6.893383     -4.195953      3.216240
  C      -7.865007     -4.480523      4.177172
  C      -9.138425     -3.899035      4.105072
  C     -10.181714     -4.208266      5.099678
  O     -11.348131     -3.842306      5.029217
  C      -9.763423     -4.972737      6.365823
  O      -8.872807     -4.697956      7.112789
  F     -10.626506     -5.989966      6.636143
  C      -9.454034     -3.022097      3.045381
  C      -8.493031     -2.726909      2.096878
  C      -7.205394     -3.293990      2.167395
  C      -6.191121     -2.897027      1.166298
  O      -6.421278     -2.162735      0.212642
  C      -3.147917     -5.258517      7.426662
  C      -3.096064     -6.267352      8.422172
  C      -2.758798     -6.000897      9.753728
  C      -2.747299     -7.034200     10.806442
  O      -2.535869     -6.773488     11.994129
  C      -2.982684     -8.497730     10.426489
  O      -2.871104     -9.045842      9.363023
  F      -3.315137     -9.226025     11.529598
  C      -2.441324     -4.674336     10.151416
  C      -2.450254     -3.679460      9.207452
  C      -2.793375     -3.922185      7.849867
  C      -2.648505     -2.838125      6.953634
  O      -2.940895     -2.824861      5.726310
  H      -0.617321     -2.712626      1.789926
  H      -2.294787      1.079012      0.674531
  H      -4.270958      0.620091      2.085987
  H      -5.455352     -0.561825      3.528983
  H      -7.597630     -5.153271      4.990645
  H     -10.451220     -2.583703      3.001298
  H      -8.700986     -2.035787      1.278251
  H      -5.167493     -3.302493      1.334612
  H      -3.332379     -7.292248      8.164324
  H      -2.185925     -4.480334     11.191924
  H      -2.181148     -2.657633      9.485182
  H      -2.206765     -1.911555      7.363831
  N      -5.523056     -4.034216      6.137534
  H      -6.132978     -3.214930      6.154846
  H      -5.447025     -4.452754      7.063762
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230421810
  N      -2.741993     -3.578106      3.234480
  C      -1.638920     -4.513048      2.977814
  C      -1.942055     -5.869946      3.591812
  N      -3.409801     -6.061942      3.593296
  C      -3.948300     -6.152834      2.213028
  C      -5.427945     -5.852896      2.272391
  N      -5.624726     -4.829754      3.301953
  Mo     -4.244213     -4.230054      4.638162
  N      -3.464566     -5.559318      6.125412
  C      -3.508067     -6.998711      5.840630
  C      -3.842314     -7.228313      4.383743
  H      -4.272444     -7.506511      6.451704
  H      -2.538741     -7.453943      6.105569
  H      -4.926321     -7.324436      4.249477
  H      -3.364621     -8.146214      4.001532
  H      -5.774870     -5.509150      1.284033
  H      -6.032532     -6.747864      2.512791
  H      -3.443628     -5.397631      1.602476
  H      -3.732530     -7.149444      1.794805
  H      -0.688765     -4.137034      3.394603
  H      -1.481132     -4.613211      1.889391
  H      -1.603489     -5.911562      4.631967
  H      -1.452570     -6.681254      3.026665
  C      -2.599579     -2.360282      2.643832
  C      -1.459537     -2.030102      1.869436
  C      -1.338692     -0.826692      1.169547
  C      -0.080076     -0.618079      0.432325
  O       0.853466     -1.420600      0.405686
  C       0.073036      0.658067     -0.399668
  O      -0.724057      1.159138     -1.136227
  F       1.338331      1.158028     -0.293888
  C      -2.371009      0.145789      1.227876
  C      -3.469998     -0.117784      2.005872
  C      -3.616965     -1.330302      2.738539
  C      -4.765118     -1.419746      3.543728
  O      -5.106736     -2.365427      4.334918
  C      -6.893336     -4.195883      3.216227
  C      -7.864992     -4.480444      4.177124
  C      -9.138407     -3.898928      4.104985
  C     -10.181765     -4.208232      5.099499
  O     -11.348225     -3.842448      5.028876
  C      -9.763478     -4.972561      6.365738
  O      -8.872861     -4.697709      7.112674
  F     -10.626561     -5.989771      6.636188
  C      -9.453951     -3.021963      3.045304
  C      -8.492902     -2.726783      2.096844
  C      -7.205289     -3.293902      2.167379
  C      -6.190987     -2.896972      1.166300
  O      -6.421096     -2.162672      0.212641
  C      -3.147877     -5.258558      7.426704
  C      -3.096045     -6.267399      8.422204
  C      -2.758780     -6.000956      9.753766
  C      -2.747361     -7.034259     10.806483
  O      -2.536079     -6.773539     11.994194
  C      -2.982625     -8.497805     10.426498
  O      -2.870979     -9.045894      9.363023
  F      -3.315051     -9.226140     11.529586
  C      -2.441267     -4.674412     10.151469
  C      -2.450163     -3.679531      9.207505
  C      -2.793300     -3.922243      7.849927
  C      -2.648442     -2.838174      6.953696
  O      -2.940878     -2.824920      5.726383
  H      -0.617295     -2.712585      1.790011
  H      -2.295006      1.078876      0.674336
  H      -4.271104      0.619960      2.085899
  H      -5.455361     -0.561849      3.529042
  H      -7.597673     -5.153213      4.990596
  H     -10.451126     -2.583543      3.001205
  H      -8.700810     -2.035633      1.278227
  H      -5.167384     -3.302493      1.334637
  H      -3.332359     -7.292292      8.164350
  H      -2.185876     -4.480424     11.191981
  H      -2.181015     -2.657714      9.485235
  H      -2.206687     -1.911605      7.363880
  N      -5.523068     -4.034308      6.137583
  H      -6.133029     -3.215049      6.154886
  H      -5.447020     -4.452809      7.063827
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230369769
  N      -2.741897     -3.578056      3.234493
  C      -1.638814     -4.512996      2.977875
  C      -1.941988     -5.869901      3.591841
  N      -3.409740     -6.061865      3.593283
  C      -3.948214     -6.152715      2.213001
  C      -5.427857     -5.852752      2.272346
  N      -5.624656     -4.829662      3.301965
  Mo     -4.244141     -4.229991      4.638167
  N      -3.464569     -5.559294      6.125400
  C      -3.508111     -6.998685      5.840599
  C      -3.842293     -7.228252      4.383688
  H      -4.272540     -7.506461      6.451628
  H      -2.538815     -7.453955      6.105579
  H      -4.926295     -7.324368      4.249378
  H      -3.364589     -8.146147      4.001477
  H      -5.774754     -5.508951      1.283997
  H      -6.032473     -6.747713      2.512693
  H      -3.443522     -5.397498      1.602482
  H      -3.732445     -7.149315      1.794757
  H      -0.688679     -4.136979      3.394709
  H      -1.480972     -4.613163      1.889461
  H      -1.603451     -5.911552      4.632004
  H      -1.452507     -6.681208      3.026690
  C      -2.599508     -2.360262      2.643789
  C      -1.459478     -2.030103      1.869359
  C      -1.338672     -0.826732      1.169397
  C      -0.080072     -0.618126      0.432151
  O       0.853502     -1.420609      0.405551
  C       0.072969      0.657959     -0.399949
  O      -0.724126      1.158869     -1.136612
  F       1.338210      1.158056     -0.294134
  C      -2.371001      0.145737      1.227690
  C      -3.469956     -0.117797      2.005748
  C      -3.616889     -1.330279      2.738481
  C      -4.765009     -1.419681      3.543726
  O      -5.106608     -2.365324      4.334965
  C      -6.893300     -4.195842      3.216283
  C      -7.864918     -4.480526      4.177180
  C      -9.138364     -3.899062      4.105122
  C     -10.181687     -4.208511      5.099623
  O     -11.348172     -3.842797      5.029042
  C      -9.763331     -4.972919      6.365795
  O      -8.872693     -4.698098      7.112718
  F     -10.626384     -5.990165      6.636213
  C      -9.453961     -3.022018      3.045521
  C      -8.492948     -2.726729      2.097060
  C      -7.205309     -3.293803      2.167505
  C      -6.191075     -2.896789      1.166391
  O      -6.421250     -2.162403      0.212813
  C      -3.147914     -5.258556      7.426708
  C      -3.096191     -6.267400      8.422210
  C      -2.758977     -6.000973      9.753788
  C      -2.747701     -7.034265     10.806519
  O      -2.536513     -6.773531     11.994245
  C      -2.982991     -8.497808     10.426536
  O      -2.871445     -9.045890      9.363043
  F      -3.315330     -9.226153     11.529639
  C      -2.441384     -4.674450     10.151503
  C      -2.450174     -3.679569      9.207536
  C      -2.793277     -3.922261      7.849948
  C      -2.648338     -2.838202      6.953721
  O      -2.940739     -2.824942      5.726398
  H      -0.617213     -2.712563      1.789984
  H      -2.295025      1.078792      0.674090
  H      -4.271061      0.619949      2.085771
  H      -5.455225     -0.561763      3.529048
  H      -7.597545     -5.153342      4.990595
  H     -10.451151     -2.583628      3.001483
  H      -8.700907     -2.035527      1.278500
  H      -5.167459     -3.302324      1.334613
  H      -3.332568     -7.292279      8.164351
  H      -2.186028     -4.480478     11.192025
  H      -2.180968     -2.657770      9.485273
  H      -2.206550     -1.911656      7.363918
  N      -5.523007     -4.034227      6.137566
  H      -6.132948     -3.214954      6.154860
  H      -5.447002     -4.452747      7.063805
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230256010
  N      -2.741835     -3.578010      3.234473
  C      -1.638733     -4.512944      2.977914
  C      -1.941930     -5.869849      3.591869
  N      -3.409684     -6.061793      3.593269
  C      -3.948140     -6.152608      2.212978
  C      -5.427784     -5.852639      2.272310
  N      -5.624606     -4.829593      3.301976
  Mo     -4.244081     -4.229925      4.638156
  N      -3.464591     -5.559270      6.125379
  C      -3.508169     -6.998657      5.840571
  C      -3.842265     -7.228199      4.383634
  H      -4.272655     -7.506406      6.451550
  H      -2.538906     -7.453959      6.105610
  H      -4.926260     -7.324322      4.249270
  H      -3.364536     -8.146082      4.001428
  H      -5.774664     -5.508791      1.283970
  H      -6.032418     -6.747599      2.512615
  H      -3.443443     -5.397376      1.602482
  H      -3.732366     -7.149198      1.794713
  H      -0.688619     -4.136911      3.394780
  H      -1.480842     -4.613128      1.889509
  H      -1.603438     -5.911509      4.632046
  H      -1.452440     -6.681160      3.026732
  C      -2.599449     -2.360239      2.643726
  C      -1.459424     -2.030107      1.869267
  C      -1.338632     -0.826761      1.169265
  C      -0.080034     -0.618164      0.432013
  O       0.853539     -1.420647      0.405411
  C       0.072994      0.657908     -0.400107
  O      -0.724126      1.158823     -1.136741
  F       1.338247      1.157989     -0.294346
  C      -2.370954      0.145716      1.227540
  C      -3.469892     -0.117781      2.005634
  C      -3.616811     -1.330238      2.738411
  C      -4.764900     -1.419604      3.543704
  O      -5.106487     -2.365221      4.334977
  C      -6.893288     -4.195831      3.216346
  C      -7.864867     -4.480621      4.177253
  C      -9.138350     -3.899235      4.105250
  C     -10.181638     -4.208792      5.099749
  O     -11.348152     -3.843162      5.029183
  C      -9.763212     -4.973178      6.365915
  O      -8.872526     -4.698345      7.112778
  F     -10.626257     -5.990403      6.636405
  C      -9.454015     -3.022159      3.045693
  C      -8.493039     -2.726763      2.097231
  C      -7.205360     -3.293763      2.167617
  C      -6.191186     -2.896659      1.166477
  O      -6.421433     -2.162210      0.212964
  C      -3.147966     -5.258551      7.426699
  C      -3.096349     -6.267399      8.422201
  C      -2.759165     -6.000991      9.753790
  C      -2.747994     -7.034273     10.806535
  O      -2.536869     -6.773521     11.994269
  C      -2.983297     -8.497818     10.426565
  O      -2.871861     -9.045898      9.363056
  F      -3.315515     -9.226172     11.529694
  C      -2.441494     -4.674488     10.151512
  C      -2.450184     -3.679606      9.207544
  C      -2.793258     -3.922278      7.849944
  C      -2.648229     -2.838231      6.953718
  O      -2.940582     -2.824960      5.726382
  H      -0.617148     -2.712557      1.789921
  H      -2.294986      1.078746      0.673897
  H      -4.270983      0.619978      2.085662
  H      -5.455092     -0.561665      3.529033
  H      -7.597427     -5.153455      4.990630
  H     -10.451231     -2.583825      3.001685
  H      -8.701058     -2.035537      1.278706
  H      -5.167547     -3.302177      1.334600
  H      -3.332802     -7.292258      8.164336
  H      -2.186159     -4.480531     11.192043
  H      -2.180919     -2.657824      9.485289
  H      -2.206406     -1.911710      7.363935
  N      -5.522942     -4.034105      6.137541
  H      -6.132859     -3.214813      6.154811
  H      -5.447002     -4.452654      7.063771
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230523937
  N      -2.741812     -3.577995      3.234461
  C      -1.638691     -4.512917      2.977932
  C      -1.941887     -5.869825      3.591879
  N      -3.409642     -6.061768      3.593265
  C      -3.948094     -6.152564      2.212971
  C      -5.427739     -5.852593      2.272298
  N      -5.624570     -4.829569      3.301982
  Mo     -4.244047     -4.229908      4.638157
  N      -3.464592     -5.559277      6.125373
  C      -3.508191     -6.998663      5.840556
  C      -3.842232     -7.228190      4.383604
  H      -4.272713     -7.506396      6.451503
  H      -2.538948     -7.453986      6.105634
  H      -4.926222     -7.324323      4.249203
  H      -3.364480     -8.146061      4.001398
  H      -5.774607     -5.508718      1.283964
  H      -6.032382     -6.747553      2.512578
  H      -3.443398     -5.397325      1.602484
  H      -3.732321     -7.149149      1.794694
  H      -0.688590     -4.136870      3.394813
  H      -1.480776     -4.613107      1.889531
  H      -1.603416     -5.911491      4.632064
  H      -1.452392     -6.681136      3.026747
  C      -2.599439     -2.360234      2.643695
  C      -1.459421     -2.030105      1.869219
  C      -1.338653     -0.826771      1.169197
  C      -0.080059     -0.618162      0.431941
  O       0.853522     -1.420634      0.405326
  C       0.072957      0.657913     -0.400182
  O      -0.724140      1.158765     -1.136883
  F       1.338171      1.158071     -0.294333
  C      -2.370984      0.145696      1.227458
  C      -3.469915     -0.117796      2.005563
  C      -3.616811     -1.330240      2.738367
  C      -4.764877     -1.419595      3.543694
  O      -5.106436     -2.365192      4.335001
  C      -6.893260     -4.195825      3.216372
  C      -7.864825     -4.480641      4.177286
  C      -9.138317     -3.899281      4.105303
  C     -10.181584     -4.208848      5.099818
  O     -11.348103     -3.843227      5.029274
  C      -9.763129     -4.973223      6.365980
  O      -8.872427     -4.698381      7.112822
  F     -10.626163     -5.990446      6.636492
  C      -9.454008     -3.022204      3.045750
  C      -8.493046     -2.726773      2.097286
  C      -7.205350     -3.293747      2.167658
  C      -6.191195     -2.896612      1.166515
  O      -6.421464     -2.162128      0.213031
  C      -3.147984     -5.258566      7.426701
  C      -3.096420     -6.267415      8.422206
  C      -2.759257     -6.001013      9.753800
  C      -2.748141     -7.034287     10.806553
  O      -2.537044     -6.773522     11.994292
  C      -2.983471     -8.497829     10.426594
  O      -2.872122     -9.045907      9.363073
  F      -3.315614     -9.226186     11.529742
  C      -2.441552     -4.674517     10.151521
  C      -2.450192     -3.679636      9.207554
  C      -2.793249     -3.922299      7.849946
  C      -2.648174     -2.838261      6.953720
  O      -2.940503     -2.824983      5.726377
  H      -0.617136     -2.712545      1.789880
  H      -2.295034      1.078712      0.673787
  H      -4.271013      0.619956      2.085585
  H      -5.455068     -0.561658      3.529019
  H      -7.597356     -5.153475      4.990655
  H     -10.451233     -2.583889      3.001747
  H      -8.701085     -2.035542      1.278772
  H      -5.167553     -3.302132      1.334594
  H      -3.332914     -7.292265      8.164340
  H      -2.186229     -4.480566     11.192056
  H      -2.180906     -2.657862      9.485304
  H      -2.206333     -1.911752      7.363944
  N      -5.522899     -4.034073      6.137543
  H      -6.132814     -3.214780      6.154808
  H      -5.446989     -4.452652      7.063763
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230455684
  N      -2.741819     -3.578017      3.234453
  C      -1.638664     -4.512915      2.977972
  C      -1.941852     -5.869830      3.591912
  N      -3.409607     -6.061778      3.593285
  C      -3.948055     -6.152558      2.212990
  C      -5.427700     -5.852583      2.272301
  N      -5.624543     -4.829571      3.301993
  Mo     -4.244033     -4.229921      4.638180
  N      -3.464588     -5.559310      6.125380
  C      -3.508235     -6.998697      5.840570
  C      -3.842202     -7.228217      4.383597
  H      -4.272814     -7.506388      6.451480
  H      -2.539027     -7.454057      6.105708
  H      -4.926182     -7.324373      4.249146
  H      -3.364411     -8.146070      4.001397
  H      -5.774542     -5.508679      1.283969
  H      -6.032362     -6.747536      2.512553
  H      -3.443359     -5.397319      1.602507
  H      -3.732285     -7.149142      1.794706
  H      -0.688584     -4.136840      3.394878
  H      -1.480711     -4.613111      1.889576
  H      -1.603407     -5.911502      4.632105
  H      -1.452352     -6.681139      3.026782
  C      -2.599471     -2.360267      2.643668
  C      -1.459448     -2.030118      1.869201
  C      -1.338728     -0.826798      1.169157
  C      -0.080137     -0.618109      0.431926
  O       0.853489     -1.420521      0.405255
  C       0.072834      0.658013     -0.400142
  O      -0.724104      1.158546     -1.137225
  F       1.337827      1.158606     -0.293726
  C      -2.371100      0.145629      1.227355
  C      -3.470033     -0.117879      2.005452
  C      -3.616876     -1.330298      2.738306
  C      -4.764918     -1.419648      3.543671
  O      -5.106428     -2.365200      4.335049
  C      -6.893227     -4.195815      3.216372
  C      -7.864800     -4.480603      4.177286
  C      -9.138283     -3.899232      4.105289
  C     -10.181551     -4.208739      5.099820
  O     -11.348060     -3.843074      5.029276
  C      -9.763121     -4.973105      6.365994
  O      -8.872395     -4.698283      7.112819
  F     -10.626194     -5.990277      6.636528
  C      -9.453958     -3.022175      3.045709
  C      -8.492987     -2.726762      2.097251
  C      -7.205292     -3.293743      2.167646
  C      -6.191129     -2.896610      1.166518
  O      -6.421376     -2.162066      0.213070
  C      -3.147975     -5.258602      7.426710
  C      -3.096453     -6.267448      8.422219
  C      -2.759251     -6.001056      9.753805
  C      -2.748156     -7.034313     10.806575
  O      -2.537027     -6.773522     11.994305
  C      -2.983579     -8.497846     10.426660
  O      -2.872474     -9.045928      9.363109
  F      -3.315516     -9.226200     11.529870
  C      -2.441478     -4.674567     10.151504
  C      -2.450100     -3.679689      9.207538
  C      -2.793191     -3.922341      7.849935
  C      -2.648109     -2.838312      6.953707
  O      -2.940457     -2.825024      5.726365
  H      -0.617136     -2.712527      1.789887
  H      -2.295188      1.078620      0.673637
  H      -4.271166      0.619838      2.085435
  H      -5.455120     -0.561720      3.528970
  H      -7.597326     -5.153422      4.990666
  H     -10.451179     -2.583853      3.001675
  H      -8.701013     -2.035537      1.278727
  H      -5.167499     -3.302178      1.334554
  H      -3.333019     -7.292286      8.164363
  H      -2.186120     -4.480622     11.192032
  H      -2.180776     -2.657923      9.485285
  H      -2.206241     -1.911812      7.363922
  N      -5.522867     -4.034090      6.137575
  H      -6.132792     -3.214805      6.154842
  H      -5.446973     -4.452703      7.063780
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230369903
  N      -2.741822     -3.578031      3.234461
  C      -1.638657     -4.512923      2.977993
  C      -1.941847     -5.869843      3.591924
  N      -3.409602     -6.061792      3.593297
  C      -3.948049     -6.152568      2.213000
  C      -5.427693     -5.852596      2.272307
  N      -5.624538     -4.829576      3.301992
  Mo     -4.244037     -4.229936      4.638194
  N      -3.464581     -5.559331      6.125384
  C      -3.508255     -6.998717      5.840579
  C      -3.842192     -7.228240      4.383598
  H      -4.272860     -7.506386      6.451477
  H      -2.539063     -7.454096      6.105744
  H      -4.926168     -7.324417      4.249125
  H      -3.364376     -8.146080      4.001402
  H      -5.774530     -5.508692      1.283972
  H      -6.032357     -6.747548      2.512558
  H      -3.443354     -5.397325      1.602519
  H      -3.732278     -7.149149      1.794711
  H      -0.688585     -4.136844      3.394913
  H      -1.480690     -4.613114      1.889598
  H      -1.603406     -5.911522      4.632119
  H      -1.452349     -6.681149      3.026790
  C      -2.599479     -2.360281      2.643679
  C      -1.459444     -2.030113      1.869237
  C      -1.338750     -0.826802      1.169178
  C      -0.080164     -0.618062      0.431966
  O       0.853513     -1.420410      0.405291
  C       0.072737      0.658054     -0.400122
  O      -0.724070      1.158251     -1.137568
  F       1.337529      1.159062     -0.293240
  C      -2.371156      0.145591      1.227318
  C      -3.470095     -0.117929      2.005401
  C      -3.616911     -1.330333      2.738285
  C      -4.764952     -1.419684      3.543653
  O      -5.106446     -2.365218      4.335060
  C      -6.893213     -4.195807      3.216357
  C      -7.864792     -4.480558      4.177277
  C      -9.138266     -3.899174      4.105266
  C     -10.181533     -4.208637      5.099812
  O     -11.348037     -3.842952      5.029270
  C      -9.763107     -4.972979      6.365998
  O      -8.872386     -4.698133      7.112821
  F     -10.626172     -5.990152      6.636548
  C      -9.453932     -3.022139      3.045665
  C      -8.492959     -2.726757      2.097200
  C      -7.205269     -3.293751      2.167612
  C      -6.191098     -2.896631      1.166487
  O      -6.421331     -2.162083      0.213038
  C      -3.147961     -5.258625      7.426713
  C      -3.096446     -6.267471      8.422221
  C      -2.759222     -6.001085      9.753803
  C      -2.748122     -7.034337     10.806580
  O      -2.536951     -6.773537     11.994302
  C      -2.983607     -8.497866     10.426688
  O      -2.872645     -9.045951      9.363122
  F      -3.315433     -9.226215     11.529935
  C      -2.441419     -4.674599     10.151492
  C      -2.450046     -3.679720      9.207529
  C      -2.793161     -3.922365      7.849930
  C      -2.648093     -2.838335      6.953704
  O      -2.940464     -2.825039      5.726365
  H      -0.617112     -2.712502      1.789944
  H      -2.295263      1.078570      0.673572
  H      -4.271257      0.619761      2.085344
  H      -5.455168     -0.561768      3.528929
  H      -7.597323     -5.153362      4.990672
  H     -10.451148     -2.583807      3.001616
  H      -8.700974     -2.035546      1.278663
  H      -5.167474     -3.302213      1.334524
  H      -3.333038     -7.292303      8.164368
  H      -2.186039     -4.480657     11.192015
  H      -2.180707     -2.657958      9.485274
  H      -2.206218     -1.911836      7.363913
  N      -5.522864     -4.034113      6.137594
  H      -6.132793     -3.214834      6.154867
  H      -5.446963     -4.452730      7.063795
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230216682
  N      -2.741839     -3.578035      3.234444
  C      -1.638693     -4.512938      2.977937
  C      -1.941872     -5.869851      3.591887
  N      -3.409625     -6.061814      3.593284
  C      -3.948087     -6.152606      2.212994
  C      -5.427735     -5.852654      2.272325
  N      -5.624569     -4.829617      3.301995
  Mo     -4.244051     -4.229950      4.638178
  N      -3.464574     -5.559330      6.125377
  C      -3.508213     -6.998717      5.840575
  C      -3.842185     -7.228257      4.383606
  H      -4.272786     -7.506409      6.451494
  H      -2.539001     -7.454068      6.105715
  H      -4.926162     -7.324454      4.249155
  H      -3.364363     -8.146095      4.001410
  H      -5.774598     -5.508781      1.283989
  H      -6.032374     -6.747618      2.512604
  H      -3.443408     -5.397358      1.602505
  H      -3.732311     -7.149186      1.794705
  H      -0.688605     -4.136870      3.394831
  H      -1.480764     -4.613127      1.889537
  H      -1.603405     -5.911514      4.632074
  H      -1.452376     -6.681159      3.026753
  C      -2.599477     -2.360271      2.643689
  C      -1.459438     -2.030102      1.869260
  C      -1.338714     -0.826772      1.169233
  C      -0.080131     -0.618049      0.432012
  O       0.853529     -1.420420      0.405331
  C       0.072786      0.658070     -0.400058
  O      -0.724058      1.158365     -1.137398
  F       1.337636      1.158963     -0.293306
  C      -2.371102      0.145638      1.227402
  C      -3.470051     -0.117889      2.005469
  C      -3.616898     -1.330315      2.738312
  C      -4.764961     -1.419683      3.543645
  O      -5.106476     -2.365249      4.335007
  C      -6.893236     -4.195834      3.216353
  C      -7.864818     -4.480552      4.177279
  C      -9.138284     -3.899146      4.105260
  C     -10.181554     -4.208592      5.099812
  O     -11.348053     -3.842899      5.029271
  C      -9.763129     -4.972933      6.365997
  O      -8.872436     -4.698060      7.112842
  F     -10.626163     -5.990145      6.636528
  C      -9.453944     -3.022124      3.045652
  C      -8.492971     -2.726783      2.097172
  C      -7.205294     -3.293797      2.167589
  C      -6.191114     -2.896710      1.166457
  O      -6.421339     -2.162218      0.212964
  C      -3.147952     -5.258616      7.426702
  C      -3.096406     -6.267460      8.422209
  C      -2.759196     -6.001066      9.753795
  C      -2.748071     -7.034322     10.806567
  O      -2.536889     -6.773529     11.994288
  C      -2.983544     -8.497851     10.426668
  O      -2.872513     -9.045943      9.363116
  F      -3.315444     -9.226193     11.529901
  C      -2.441434     -4.674571     10.151486
  C      -2.450083     -3.679693      9.207521
  C      -2.793185     -3.922349      7.849921
  C      -2.648129     -2.838315      6.953695
  O      -2.940495     -2.825025      5.726357
  H      -0.617122     -2.712508      1.789944
  H      -2.295183      1.078640      0.673697
  H      -4.271203      0.619811      2.085426
  H      -5.455183     -0.561770      3.528936
  H      -7.597367     -5.153352      4.990684
  H     -10.451154     -2.583779      3.001610
  H      -8.700980     -2.035586      1.278622
  H      -5.167487     -3.302267      1.334547
  H      -3.332954     -7.292301      8.164354
  H      -2.186068     -4.480622     11.192011
  H      -2.180771     -2.657924      9.485266
  H      -2.206270     -1.911808      7.363903
  N      -5.522872     -4.034111      6.137585
  H      -6.132788     -3.214822      6.154861
  H      -5.446952     -4.452703      7.063796
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230405124
  N      -2.741849     -3.578027      3.234414
  C      -1.638717     -4.512937      2.977877
  C      -1.941879     -5.869843      3.591846
  N      -3.409627     -6.061826      3.593262
  C      -3.948108     -6.152631      2.212981
  C      -5.427760     -5.852702      2.272341
  N      -5.624589     -4.829661      3.302006
  Mo     -4.244048     -4.229957      4.638158
  N      -3.464571     -5.559330      6.125366
  C      -3.508163     -6.998717      5.840560
  C      -3.842153     -7.228270      4.383597
  H      -4.272705     -7.506441      6.451490
  H      -2.538929     -7.454035      6.105682
  H      -4.926128     -7.324499      4.249159
  H      -3.364311     -8.146100      4.001404
  H      -5.774653     -5.508852      1.284008
  H      -6.032371     -6.747678      2.512642
  H      -3.443446     -5.397378      1.602484
  H      -3.732325     -7.149209      1.794691
  H      -0.688617     -4.136871      3.394746
  H      -1.480820     -4.613125      1.889472
  H      -1.603390     -5.911486      4.632027
  H      -1.452376     -6.681150      3.026715
  C      -2.599474     -2.360254      2.643677
  C      -1.459436     -2.030088      1.869252
  C      -1.338686     -0.826742      1.169249
  C      -0.080106     -0.618043      0.432016
  O       0.853533     -1.420439      0.405333
  C       0.072832      0.658077     -0.400045
  O      -0.724075      1.158509     -1.137227
  F       1.337767      1.158799     -0.293502
  C      -2.371052      0.145689      1.227460
  C      -3.470004     -0.117841      2.005523
  C      -3.616878     -1.330288      2.738325
  C      -4.764953     -1.419672      3.543637
  O      -5.106474     -2.365267      4.334962
  C      -6.893250     -4.195870      3.216365
  C      -7.864829     -4.480573      4.177297
  C      -9.138287     -3.899140      4.105290
  C     -10.181563     -4.208581      5.099842
  O     -11.348052     -3.842859      5.029310
  C      -9.763153     -4.972963      6.366008
  O      -8.872446     -4.698135      7.112852
  F     -10.626214     -5.990160      6.636528
  C      -9.453943     -3.022112      3.045689
  C      -8.492973     -2.726796      2.097195
  C      -7.205310     -3.293833      2.167601
  C      -6.191126     -2.896765      1.166462
  O      -6.421348     -2.162311      0.212942
  C      -3.147960     -5.258609      7.426691
  C      -3.096399     -6.267450      8.422202
  C      -2.759220     -6.001046      9.753794
  C      -2.748090     -7.034302     10.806565
  O      -2.536907     -6.773514     11.994285
  C      -2.983558     -8.497831     10.426661
  O      -2.872483     -9.045929      9.363119
  F      -3.315507     -9.226167     11.529885
  C      -2.441497     -4.674545     10.151491
  C      -2.450145     -3.679670      9.207520
  C      -2.793216     -3.922338      7.849915
  C      -2.648141     -2.838306      6.953685
  O      -2.940479     -2.825024      5.726341
  H      -0.617134     -2.712507      1.789917
  H      -2.295110      1.078713      0.673795
  H      -4.271141      0.619873      2.085505
  H      -5.455183     -0.561765      3.528947
  H      -7.597394     -5.153383      4.990697
  H     -10.451145     -2.583746      3.001667
  H      -8.700977     -2.035600      1.278642
  H      -5.167498     -3.302307      1.334588
  H      -3.332909     -7.292299      8.164345
  H      -2.186157     -4.480587     11.192021
  H      -2.180853     -2.657896      9.485265
  H      -2.206287     -1.911798      7.363897
  N      -5.522857     -4.034085      6.137574
  H      -6.132767     -3.214788      6.154840
  H      -5.446932     -4.452657      7.063797
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230607615
  N      -2.741850     -3.578025      3.234402
  C      -1.638719     -4.512934      2.977860
  C      -1.941874     -5.869837      3.591839
  N      -3.409620     -6.061829      3.593256
  C      -3.948106     -6.152638      2.212977
  C      -5.427760     -5.852719      2.272346
  N      -5.624590     -4.829680      3.302015
  Mo     -4.244040     -4.229960      4.638155
  N      -3.464569     -5.559335      6.125361
  C      -3.508149     -6.998721      5.840555
  C      -3.842133     -7.228278      4.383592
  H      -4.272689     -7.506450      6.451484
  H      -2.538913     -7.454032      6.105680
  H      -4.926106     -7.324526      4.249149
  H      -3.364275     -8.146101      4.001402
  H      -5.774664     -5.508876      1.284015
  H      -6.032361     -6.747701      2.512654
  H      -3.443451     -5.397382      1.602477
  H      -3.732319     -7.149215      1.794685
  H      -0.688617     -4.136867      3.394723
  H      -1.480830     -4.613125      1.889454
  H      -1.603384     -5.911470      4.632019
  H      -1.452364     -6.681144      3.026714
  C      -2.599476     -2.360253      2.643663
  C      -1.459440     -2.030087      1.869234
  C      -1.338688     -0.826738      1.169238
  C      -0.080108     -0.618029      0.432008
  O       0.853529     -1.420427      0.405307
  C       0.072833      0.658105     -0.400029
  O      -0.724063      1.158527     -1.137229
  F       1.337754      1.158851     -0.293442
  C      -2.371050      0.145696      1.227456
  C      -3.470002     -0.117835      2.005519
  C      -3.616877     -1.330285      2.738314
  C      -4.764953     -1.419673      3.543626
  O      -5.106465     -2.365274      4.334947
  C      -6.893251     -4.195883      3.216373
  C      -7.864826     -4.480575      4.177312
  C      -9.138280     -3.899132      4.105310
  C     -10.181554     -4.208560      5.099868
  O     -11.348035     -3.842811      5.029350
  C      -9.763154     -4.972969      6.366021
  O      -8.872445     -4.698166      7.112872
  F     -10.626227     -5.990163      6.636522
  C      -9.453936     -3.022105      3.045709
  C      -8.492970     -2.726804      2.097206
  C      -7.205312     -3.293850      2.167604
  C      -6.191132     -2.896794      1.166456
  O      -6.421357     -2.162355      0.212926
  C      -3.147962     -5.258612      7.426686
  C      -3.096410     -6.267449      8.422199
  C      -2.759239     -6.001046      9.753793
  C      -2.748118     -7.034300     10.806567
  O      -2.536925     -6.773509     11.994285
  C      -2.983608     -8.497826     10.426669
  O      -2.872561     -9.045929      9.363127
  F      -3.315546     -9.226156     11.529902
  C      -2.441511     -4.674545     10.151489
  C      -2.450147     -3.679673      9.207516
  C      -2.793211     -3.922342      7.849909
  C      -2.648127     -2.838312      6.953677
  O      -2.940459     -2.825029      5.726332
  H      -0.617137     -2.712506      1.789900
  H      -2.295105      1.078724      0.673799
  H      -4.271137      0.619882      2.085508
  H      -5.455189     -0.561771      3.528939
  H      -7.597391     -5.153381      4.990715
  H     -10.451134     -2.583730      3.001696
  H      -8.700974     -2.035612      1.278650
  H      -5.167501     -3.302330      1.334587
  H      -3.332921     -7.292298      8.164343
  H      -2.186178     -4.480587     11.192021
  H      -2.180850     -2.657899      9.485259
  H      -2.206270     -1.911806      7.363890
  N      -5.522844     -4.034069      6.137573
  H      -6.132743     -3.214766      6.154837
  H      -5.446922     -4.452637      7.063795
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230315460
  N      -2.741809     -3.577941      3.234362
  C      -1.638692     -4.512859      2.977801
  C      -1.941822     -5.869739      3.591827
  N      -3.409556     -6.061777      3.593219
  C      -3.948045     -6.152580      2.212940
  C      -5.427715     -5.852736      2.272364
  N      -5.624575     -4.829727      3.302073
  Mo     -4.243964     -4.229913      4.638148
  N      -3.464590     -5.559329      6.125340
  C      -3.508086     -6.998705      5.840512
  C      -3.842008     -7.228266      4.383534
  H      -4.272612     -7.506491      6.451409
  H      -2.538834     -7.453970      6.105654
  H      -4.925964     -7.324619      4.249051
  H      -3.364051     -8.146044      4.001357
  H      -5.774699     -5.508925      1.284047
  H      -6.032248     -6.747759      2.512705
  H      -3.443434     -5.397283      1.602453
  H      -3.732219     -7.149137      1.794623
  H      -0.688578     -4.136788      3.394632
  H      -1.480838     -4.613069      1.889392
  H      -1.603350     -5.911307      4.632017
  H      -1.452256     -6.681052      3.026754
  C      -2.599427     -2.360184      2.643587
  C      -1.459420     -2.030061      1.869103
  C      -1.338652     -0.826715      1.169101
  C      -0.080093     -0.618045      0.431818
  O       0.853493     -1.420506      0.405044
  C       0.072891      0.658105     -0.400186
  O      -0.724097      1.158714     -1.137165
  F       1.337930      1.158618     -0.293889
  C      -2.370959      0.145771      1.227390
  C      -3.469896     -0.117729      2.005493
  C      -3.616783     -1.330184      2.738270
  C      -4.764857     -1.419584      3.543584
  O      -5.106330     -2.365235      4.334867
  C      -6.893254     -4.195938      3.216454
  C      -7.864780     -4.480630      4.177444
  C      -9.138255     -3.899215      4.105477
  C     -10.181501     -4.208675      5.100050
  O     -11.347990     -3.842951      5.029556
  C      -9.763071     -4.973095      6.366188
  O      -8.872415     -4.698241      7.113080
  F     -10.626062     -5.990388      6.636623
  C      -9.453966     -3.022203      3.045884
  C      -8.493033     -2.726893      2.097349
  C      -7.205369     -3.293920      2.167687
  C      -6.191236     -2.896858      1.166479
  O      -6.421524     -2.162492      0.212918
  C      -3.148041     -5.258621      7.426677
  C      -3.096567     -6.267461      8.422184
  C      -2.759490     -6.001080      9.753808
  C      -2.748443     -7.034346     10.806568
  O      -2.537333     -6.773569     11.994305
  C      -2.983903     -8.497865     10.426638
  O      -2.872774     -9.045972      9.363112
  F      -3.315916     -9.226205     11.529847
  C      -2.441768     -4.674588     10.151542
  C      -2.450288     -3.679715      9.207560
  C      -2.793250     -3.922374      7.849928
  C      -2.648041     -2.838348      6.953702
  O      -2.940269     -2.825048      5.726334
  H      -0.617139     -2.712496      1.789755
  H      -2.294999      1.078806      0.673754
  H      -4.270991      0.620027      2.085542
  H      -5.455119     -0.561702      3.528937
  H      -7.597313     -5.153415      4.990856
  H     -10.451169     -2.583836      3.001930
  H      -8.701082     -2.035720      1.278786
  H      -5.167571     -3.302305      1.334634
  H      -3.333059     -7.292308      8.164307
  H      -2.186513     -4.480641     11.192096
  H      -2.180968     -2.657951      9.485322
  H      -2.206168     -1.911869      7.363963
  N      -5.522757     -4.033870      6.137550
  H      -6.132562     -3.214510      6.154790
  H      -5.446889     -4.452418      7.063775
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230742477
  N      -2.741825     -3.577977      3.234400
  C      -1.638696     -4.512888      2.977857
  C      -1.941840     -5.869781      3.591853
  N      -3.409581     -6.061794      3.593247
  C      -3.948062     -6.152592      2.212965
  C      -5.427722     -5.852707      2.272354
  N      -5.624572     -4.829689      3.302046
  Mo     -4.243999     -4.229932      4.638167
  N      -3.464588     -5.559334      6.125360
  C      -3.508134     -6.998715      5.840537
  C      -3.842076     -7.228265      4.383563
  H      -4.272675     -7.506471      6.451442
  H      -2.538894     -7.454010      6.105676
  H      -4.926041     -7.324553      4.249093
  H      -3.364175     -8.146067      4.001377
  H      -5.774663     -5.508873      1.284032
  H      -6.032294     -6.747708      2.512673
  H      -3.443424     -5.397315      1.602476
  H      -3.732255     -7.149158      1.794659
  H      -0.688590     -4.136818      3.394708
  H      -1.480816     -4.613089      1.889451
  H      -1.603369     -5.911385      4.632041
  H      -1.452298     -6.681091      3.026756
  C      -2.599454     -2.360217      2.643632
  C      -1.459437     -2.030075      1.869166
  C      -1.338690     -0.826735      1.169153
  C      -0.080129     -0.618050      0.431881
  O       0.853477     -1.420484      0.405122
  C       0.072833      0.658097     -0.400136
  O      -0.724109      1.158611     -1.137226
  F       1.337807      1.158734     -0.293681
  C      -2.371031      0.145719      1.227396
  C      -3.469971     -0.117793      2.005487
  C      -3.616838     -1.330236      2.738291
  C      -4.764906     -1.419628      3.543614
  O      -5.106387     -2.365247      4.334929
  C      -6.893240     -4.195897      3.216414
  C      -7.864794     -4.480592      4.177373
  C      -9.138261     -3.899173      4.105378
  C     -10.181519     -4.208612      5.099945
  O     -11.348006     -3.842881      5.029438
  C      -9.763098     -4.973005      6.366101
  O      -8.872426     -4.698155      7.112977
  F     -10.626119     -5.990255      6.636570
  C      -9.453943     -3.022161      3.045772
  C      -8.492989     -2.726850      2.097261
  C      -7.205322     -3.293876      2.167643
  C      -6.191159     -2.896812      1.166474
  O      -6.421414     -2.162409      0.212927
  C      -3.148009     -5.258623      7.426695
  C      -3.096501     -6.267465      8.422202
  C      -2.759368     -6.001078      9.753810
  C      -2.748284     -7.034342     10.806571
  O      -2.537142     -6.773566     11.994302
  C      -2.983740     -8.497864     10.426642
  O      -2.872622     -9.045959      9.363106
  F      -3.315735     -9.226209     11.529851
  C      -2.441635     -4.674583     10.151528
  C      -2.450214     -3.679708      9.207554
  C      -2.793234     -3.922367      7.849935
  C      -2.648083     -2.838338      6.953709
  O      -2.940363     -2.825042      5.726352
  H      -0.617145     -2.712502      1.789823
  H      -2.295093      1.078740      0.673728
  H      -4.271091      0.619938      2.085497
  H      -5.455157     -0.561738      3.528943
  H      -7.597342     -5.153380      4.990787
  H     -10.451148     -2.583800      3.001776
  H      -8.701014     -2.035670      1.278699
  H      -5.167512     -3.302303      1.334618
  H      -3.333012     -7.292311      8.164336
  H      -2.186335     -4.480634     11.192070
  H      -2.180901     -2.657942      9.485308
  H      -2.206212     -1.911850      7.363949
  N      -5.522804     -4.033973      6.137572
  H      -6.132664     -3.214646      6.154824
  H      -5.446911     -4.452540      7.063795
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230473774
  N      -2.741836     -3.577997      3.234425
  C      -1.638696     -4.512902      2.977900
  C      -1.941850     -5.869804      3.591878
  N      -3.409594     -6.061803      3.593267
  C      -3.948066     -6.152593      2.212981
  C      -5.427723     -5.852695      2.272350
  N      -5.624570     -4.829669      3.302029
  Mo     -4.244024     -4.229947      4.638182
  N      -3.464602     -5.559341      6.125374
  C      -3.508173     -6.998725      5.840553
  C      -3.842116     -7.228267      4.383577
  H      -4.272728     -7.506464      6.451456
  H      -2.538943     -7.454037      6.105696
  H      -4.926085     -7.324521      4.249106
  H      -3.364241     -8.146081      4.001389
  H      -5.774646     -5.508855      1.284025
  H      -6.032309     -6.747686      2.512662
  H      -3.443417     -5.397322      1.602497
  H      -3.732263     -7.149162      1.794677
  H      -0.688598     -4.136831      3.394770
  H      -1.480793     -4.613100      1.889498
  H      -1.603385     -5.911428      4.632067
  H      -1.452319     -6.681110      3.026770
  C      -2.599476     -2.360239      2.643652
  C      -1.459452     -2.030087      1.869197
  C      -1.338724     -0.826755      1.169171
  C      -0.080157     -0.618048      0.431919
  O       0.853457     -1.420471      0.405142
  C       0.072811      0.658125     -0.400059
  O      -0.724055      1.158546     -1.137292
  F       1.337706      1.158906     -0.293367
  C      -2.371092      0.145674      1.227373
  C      -3.470036     -0.117845      2.005452
  C      -3.616883     -1.330275      2.738284
  C      -4.764944     -1.419663      3.543617
  O      -5.106419     -2.365256      4.334962
  C      -6.893232     -4.195876      3.216385
  C      -7.864797     -4.480557      4.177335
  C      -9.138264     -3.899145      4.105313
  C     -10.181524     -4.208555      5.099887
  O     -11.348023     -3.842865      5.029345
  C      -9.763084     -4.972838      6.366104
  O      -8.872397     -4.697927      7.112941
  F     -10.626106     -5.990057      6.636673
  C      -9.453937     -3.022160      3.045679
  C      -8.492971     -2.726856      2.097179
  C      -7.205298     -3.293870      2.167598
  C      -6.191117     -2.896809      1.166451
  O      -6.421354     -2.162397      0.212904
  C      -3.148003     -5.258631      7.426708
  C      -3.096471     -6.267476      8.422212
  C      -2.759297     -6.001091      9.753809
  C      -2.748188     -7.034360     10.806564
  O      -2.537045     -6.773588     11.994297
  C      -2.983611     -8.497882     10.426624
  O      -2.872463     -9.045964      9.363083
  F      -3.315608     -9.226243     11.529822
  C      -2.441556     -4.674597     10.151520
  C      -2.450173     -3.679718      9.207554
  C      -2.793231     -3.922371      7.849944
  C      -2.648110     -2.838342      6.953719
  O      -2.940418     -2.825045      5.726368
  H      -0.617148     -2.712504      1.789871
  H      -2.295169      1.078682      0.673677
  H      -4.271176      0.619866      2.085431
  H      -5.455193     -0.561773      3.528926
  H      -7.597352     -5.153331      4.990762
  H     -10.451147     -2.583812      3.001648
  H      -8.700985     -2.035687      1.278606
  H      -5.167477     -3.302314      1.334600
  H      -3.332997     -7.292321      8.164350
  H      -2.186224     -4.480651     11.192054
  H      -2.180860     -2.657952      9.485306
  H      -2.206238     -1.911850      7.363948
  N      -5.522837     -4.034032      6.137586
  H      -6.132729     -3.214721      6.154841
  H      -5.446930     -4.452605      7.063811
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230637361
  N      -2.741836     -3.577997      3.234445
  C      -1.638687     -4.512898      2.977937
  C      -1.941846     -5.869803      3.591906
  N      -3.409590     -6.061798      3.593283
  C      -3.948056     -6.152579      2.212994
  C      -5.427711     -5.852676      2.272354
  N      -5.624562     -4.829656      3.302030
  Mo     -4.244029     -4.229947      4.638201
  N      -3.464624     -5.559343      6.125388
  C      -3.508203     -6.998729      5.840563
  C      -3.842133     -7.228261      4.383583
  H      -4.272768     -7.506463      6.451456
  H      -2.538978     -7.454047      6.105715
  H      -4.926102     -7.324495      4.249102
  H      -3.364268     -8.146081      4.001396
  H      -5.774625     -5.508826      1.284030
  H      -6.032303     -6.747665      2.512653
  H      -3.443402     -5.397307      1.602516
  H      -3.732254     -7.149147      1.794687
  H      -0.688594     -4.136823      3.394815
  H      -1.480770     -4.613098      1.889537
  H      -1.603392     -5.911435      4.632099
  H      -1.452311     -6.681107      3.026798
  C      -2.599487     -2.360246      2.643657
  C      -1.459461     -2.030092      1.869201
  C      -1.338753     -0.826773      1.169155
  C      -0.080196     -0.618059      0.431891
  O       0.853411     -1.420487      0.405065
  C       0.072780      0.658141     -0.400044
  O      -0.724029      1.158499     -1.137380
  F       1.337612      1.159034     -0.293159
  C      -2.371137      0.145642      1.227325
  C      -3.470080     -0.117877      2.005407
  C      -3.616909     -1.330292      2.738267
  C      -4.764959     -1.419676      3.543614
  O      -5.106416     -2.365253      4.334985
  C      -6.893217     -4.195864      3.216380
  C      -7.864792     -4.480539      4.177322
  C      -9.138257     -3.899131      4.105282
  C     -10.181511     -4.208516      5.099868
  O     -11.348015     -3.842839      5.029322
  C      -9.763057     -4.972747      6.366113
  O      -8.872376     -4.697797      7.112942
  F     -10.626066     -5.989967      6.636712
  C      -9.453925     -3.022162      3.045630
  C      -8.492950     -2.726863      2.097138
  C      -7.205272     -3.293868      2.167584
  C      -6.191076     -2.896814      1.166456
  O      -6.421299     -2.162404      0.212900
  C      -3.148014     -5.258638      7.426725
  C      -3.096479     -6.267489      8.422223
  C      -2.759280     -6.001111      9.753816
  C      -2.748165     -7.034388     10.806562
  O      -2.537035     -6.773628     11.994299
  C      -2.983554     -8.497908     10.426597
  O      -2.872352     -9.045974      9.363052
  F      -3.315589     -9.226288     11.529773
  C      -2.441529     -4.674620     10.151528
  C      -2.450159     -3.679735      9.207570
  C      -2.793237     -3.922379      7.849962
  C      -2.648118     -2.838350      6.953739
  O      -2.940438     -2.825048      5.726389
  H      -0.617152     -2.712506      1.789883
  H      -2.295232      1.078633      0.673598
  H      -4.271235      0.619821      2.085360
  H      -5.455213     -0.561790      3.528913
  H      -7.597353     -5.153304      4.990757
  H     -10.451138     -2.583823      3.001578
  H      -8.700958     -2.035700      1.278558
  H      -5.167441     -3.302324      1.334614
  H      -3.333023     -7.292331      8.164362
  H      -2.186180     -4.480679     11.192059
  H      -2.180842     -2.657971      9.485325
  H      -2.206237     -1.911862      7.363966
  N      -5.522850     -4.034048      6.137603
  H      -6.132754     -3.214743      6.154862
  H      -5.446944     -4.452636      7.063823
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230915309
  N      -2.741785     -3.577956      3.234504
  C      -1.638607     -4.512849      2.978061
  C      -1.941782     -5.869758      3.592018
  N      -3.409527     -6.061746      3.593328
  C      -3.947962     -6.152480      2.213026
  C      -5.427616     -5.852562      2.272350
  N      -5.624493     -4.829593      3.302052
  Mo     -4.243993     -4.229908      4.638268
  N      -3.464716     -5.559332      6.125434
  C      -3.508293     -6.998720      5.840580
  C      -3.842142     -7.228215      4.383579
  H      -4.272901     -7.506457      6.451420
  H      -2.539086     -7.454046      6.105784
  H      -4.926110     -7.324393      4.249040
  H      -3.364297     -8.146046      4.001400
  H      -5.774494     -5.508661      1.284035
  H      -6.032223     -6.747556      2.512581
  H      -3.443286     -5.397207      1.602573
  H      -3.732162     -7.149042      1.794701
  H      -0.688529     -4.136758      3.394963
  H      -1.480644     -4.613073      1.889672
  H      -1.603390     -5.911398      4.632231
  H      -1.452217     -6.681057      3.026933
  C      -2.599485     -2.360247      2.643624
  C      -1.459468     -2.030110      1.869132
  C      -1.338846     -0.826853      1.168975
  C      -0.080339     -0.618143      0.431639
  O       0.853220     -1.420615      0.404599
  C       0.072686      0.658165     -0.400124
  O      -0.723888      1.158279     -1.137872
  F       1.337284      1.159465     -0.292503
  C      -2.371286      0.145513      1.227036
  C      -3.470209     -0.117980      2.005151
  C      -3.616955     -1.330324      2.738144
  C      -4.764952     -1.419690      3.543563
  O      -5.106309     -2.365207      4.335039
  C      -6.893142     -4.195817      3.216415
  C      -7.864717     -4.480504      4.177354
  C      -9.138183     -3.899116      4.105314
  C     -10.181385     -4.208475      5.099955
  O     -11.347896     -3.842796      5.029484
  C      -9.762866     -4.972697      6.366185
  O      -8.872237     -4.697684      7.113052
  F     -10.625785     -5.990013      6.636712
  C      -9.453869     -3.022163      3.045647
  C      -8.492903     -2.726849      2.097155
  C      -7.205204     -3.293825      2.167621
  C      -6.191006     -2.896751      1.166516
  O      -6.421241     -2.162330      0.212961
  C      -3.148101     -5.258658      7.426791
  C      -3.096613     -6.267529      8.422267
  C      -2.759378     -6.001192      9.753860
  C      -2.748317     -7.034500     10.806566
  O      -2.537312     -6.773788     11.994339
  C      -2.983570     -8.498008     10.426492
  O      -2.872066     -9.046015      9.362953
  F      -3.315856     -9.226451     11.529558
  C      -2.441576     -4.674717     10.151590
  C      -2.450187     -3.679813      9.207659
  C      -2.793282     -3.922412      7.850046
  C      -2.648102     -2.838390      6.953835
  O      -2.940422     -2.825059      5.726477
  H      -0.617139     -2.712512      1.789850
  H      -2.295446      1.078435      0.673177
  H      -4.271414      0.619669      2.085015
  H      -5.455229     -0.561825      3.528832
  H      -7.597274     -5.153271      4.990786
  H     -10.451099     -2.583860      3.001572
  H      -8.700923     -2.035688      1.278577
  H      -5.167372     -3.302262      1.334653
  H      -3.333234     -7.292352      8.164397
  H      -2.186209     -4.480805     11.192122
  H      -2.180836     -2.658064      9.485436
  H      -2.206172     -1.911928      7.364066
  N      -5.522855     -4.034010      6.137642
  H      -6.132775     -3.214704      6.154903
  H      -5.446983     -4.452660      7.063848
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230649431
  N      -2.741795     -3.577942      3.234519
  C      -1.638603     -4.512822      2.978096
  C      -1.941763     -5.869728      3.592065
  N      -3.409503     -6.061742      3.593349
  C      -3.947935     -6.152469      2.213046
  C      -5.427592     -5.852573      2.272375
  N      -5.624489     -4.829620      3.302084
  Mo     -4.243992     -4.229912      4.638302
  N      -3.464776     -5.559340      6.125461
  C      -3.508295     -6.998730      5.840591
  C      -3.842120     -7.228218      4.383586
  H      -4.272893     -7.506501      6.451414
  H      -2.539073     -7.454019      6.105805
  H      -4.926086     -7.324395      4.249035
  H      -3.364269     -8.146047      4.001411
  H      -5.774477     -5.508670      1.284064
  H      -6.032183     -6.747582      2.512590
  H      -3.443270     -5.397184      1.602599
  H      -3.732121     -7.149025      1.794711
  H      -0.688530     -4.136714      3.394992
  H      -1.480636     -4.613065      1.889708
  H      -1.603396     -5.911351      4.632288
  H      -1.452167     -6.681024      3.027001
  C      -2.599508     -2.360249      2.643606
  C      -1.459493     -2.030119      1.869104
  C      -1.338894     -0.826877      1.168917
  C      -0.080415     -0.618170      0.431546
  O       0.853113     -1.420673      0.404379
  C       0.072634      0.658197     -0.400120
  O      -0.723828      1.158206     -1.138059
  F       1.337134      1.159673     -0.292168
  C      -2.371343      0.145479      1.226955
  C      -3.470263     -0.118007      2.005076
  C      -3.616986     -1.330332      2.738103
  C      -4.764967     -1.419705      3.543541
  O      -5.106271     -2.365217      4.335046
  C      -6.893122     -4.195830      3.216431
  C      -7.864716     -4.480486      4.177359
  C      -9.138167     -3.899066      4.105302
  C     -10.181380     -4.208384      5.099942
  O     -11.347880     -3.842672      5.029467
  C      -9.762891     -4.972593      6.366194
  O      -8.872253     -4.697607      7.113058
  F     -10.625864     -5.989858      6.636743
  C      -9.453824     -3.022116      3.045622
  C      -8.492843     -2.726836      2.097136
  C      -7.205155     -3.293840      2.167626
  C      -6.190933     -2.896794      1.166541
  O      -6.421140     -2.162383      0.212968
  C      -3.148151     -5.258674      7.426823
  C      -3.096655     -6.267551      8.422289
  C      -2.759395     -6.001225      9.753881
  C      -2.748316     -7.034553     10.806562
  O      -2.537356     -6.773871     11.994350
  C      -2.983466     -8.498063     10.426426
  O      -2.871749     -9.046031      9.362897
  F      -3.315907     -9.226543     11.529425
  C      -2.441599     -4.674753     10.151619
  C      -2.450220     -3.679841      9.207696
  C      -2.793320     -3.922430      7.850082
  C      -2.648107     -2.838415      6.953868
  O      -2.940415     -2.825079      5.726505
  H      -0.617160     -2.712516      1.789837
  H      -2.295515      1.078383      0.673062
  H      -4.271482      0.619630      2.084916
  H      -5.455269     -0.561861      3.528805
  H      -7.597305     -5.153256      4.990796
  H     -10.451045     -2.583793      3.001532
  H      -8.700840     -2.035678      1.278550
  H      -5.167312     -3.302315      1.334699
  H      -3.333282     -7.292371      8.164412
  H      -2.186222     -4.480846     11.192149
  H      -2.180863     -2.658095      9.485479
  H      -2.206154     -1.911965      7.364099
  N      -5.522864     -4.033982      6.137666
  H      -6.132774     -3.214673      6.154920
  H      -5.447019     -4.452652      7.063862
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230771314
  N      -2.741804     -3.577875      3.234502
  C      -1.638579     -4.512733      2.978147
  C      -1.941680     -5.869609      3.592198
  N      -3.409400     -6.061726      3.593390
  C      -3.947824     -6.152452      2.213084
  C      -5.427503     -5.852640      2.272443
  N      -5.624473     -4.829747      3.302190
  Mo     -4.243963     -4.229905      4.638363
  N      -3.465009     -5.559350      6.125531
  C      -3.508238     -6.998746      5.840605
  C      -3.842003     -7.228224      4.383599
  H      -4.272751     -7.506693      6.451384
  H      -2.538928     -7.453838      6.105830
  H      -4.925962     -7.324420      4.249025
  H      -3.364122     -8.146044      4.001440
  H      -5.774409     -5.508741      1.284137
  H      -6.032030     -6.747708      2.512606
  H      -3.443210     -5.397125      1.602645
  H      -3.731961     -7.148985      1.794723
  H      -0.688515     -4.136556      3.395004
  H      -1.480615     -4.613063      1.889764
  H      -1.603395     -5.911136      4.632454
  H      -1.451960     -6.680903      3.027234
  C      -2.599538     -2.360236      2.643479
  C      -1.459539     -2.030148      1.868924
  C      -1.338984     -0.826944      1.168663
  C      -0.080576     -0.618260      0.431195
  O       0.852841     -1.420880      0.403644
  C       0.072594      0.658318     -0.400113
  O      -0.723564      1.158175     -1.138479
  F       1.336870      1.160182     -0.291266
  C      -2.371431      0.145408      1.226658
  C      -3.470343     -0.118046      2.004797
  C      -3.617017     -1.330317      2.737912
  C      -4.764950     -1.419715      3.543408
  O      -5.106066     -2.365240      4.334983
  C      -6.893075     -4.195919      3.216514
  C      -7.864692     -4.480504      4.177446
  C      -9.138088     -3.898954      4.105435
  C     -10.181302     -4.208169      5.100097
  O     -11.347734     -3.842226      5.029727
  C      -9.762926     -4.972600      6.366264
  O      -8.872168     -4.697950      7.113103
  F     -10.626173     -5.989655      6.636770
  C      -9.453685     -3.021950      3.045782
  C      -8.492710     -2.726777      2.097260
  C      -7.205071     -3.293901      2.167709
  C      -6.190852     -2.896941      1.166599
  O      -6.421039     -2.162551      0.213000
  C      -3.148391     -5.258697      7.426912
  C      -3.096892     -6.267585      8.422353
  C      -2.759589     -6.001289      9.753943
  C      -2.748441     -7.034684     10.806544
  O      -2.537535     -6.774116     11.994366
  C      -2.983361     -8.498182     10.426211
  O      -2.871127     -9.046008      9.362690
  F      -3.316207     -9.226784     11.529021
  C      -2.441832     -4.674821     10.151715
  C      -2.450446     -3.679893      9.207809
  C      -2.793515     -3.922459      7.850176
  C      -2.648109     -2.838488      6.953944
  O      -2.940294     -2.825150      5.726546
  H      -0.617194     -2.712531      1.789704
  H      -2.295605      1.078274      0.672697
  H      -4.271582      0.619575      2.084596
  H      -5.455338     -0.561937      3.528684
  H      -7.597345     -5.153322      4.990861
  H     -10.450860     -2.583517      3.001738
  H      -8.700674     -2.035603      1.278678
  H      -5.167248     -3.302494      1.334738
  H      -3.333504     -7.292398      8.164444
  H      -2.186452     -4.480931     11.192247
  H      -2.181068     -2.658154      9.485605
  H      -2.206084     -1.912078      7.364186
  N      -5.522871     -4.033757      6.137679
  H      -6.132687     -3.214399      6.154889
  H      -5.447179     -4.452497      7.063835
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230722107
  N      -2.741771     -3.577824      3.234507
  C      -1.638537     -4.512672      2.978195
  C      -1.941608     -5.869521      3.592308
  N      -3.409313     -6.061701      3.593438
  C      -3.947735     -6.152418      2.213133
  C      -5.427431     -5.852657      2.272524
  N      -5.624441     -4.829810      3.302315
  Mo     -4.243907     -4.229886      4.638438
  N      -3.465150     -5.559349      6.125607
  C      -3.508122     -6.998745      5.840629
  C      -3.841914     -7.228204      4.383641
  H      -4.272522     -7.506860      6.451403
  H      -2.538717     -7.453653      6.105811
  H      -4.925879     -7.324369      4.249107
  H      -3.364067     -8.146039      4.001470
  H      -5.774341     -5.508747      1.284222
  H      -6.031925     -6.747763      2.512639
  H      -3.443165     -5.397047      1.602710
  H      -3.731838     -7.148928      1.794738
  H      -0.688478     -4.136450      3.395019
  H      -1.480580     -4.613069      1.889814
  H      -1.603375     -5.910981      4.632585
  H      -1.451808     -6.680821      3.027414
  C      -2.599522     -2.360236      2.643395
  C      -1.459549     -2.030190      1.868779
  C      -1.339048     -0.827032      1.168425
  C      -0.080728     -0.618342      0.430850
  O       0.852669     -1.420977      0.403032
  C       0.072376      0.658299     -0.400351
  O      -0.723488      1.157649     -1.139367
  F       1.336326      1.160846     -0.290595
  C      -2.371491      0.145314      1.226388
  C      -3.470373     -0.118093      2.004587
  C      -3.616998     -1.330311      2.737787
  C      -4.764885     -1.419710      3.543347
  O      -5.105851     -2.365239      4.334984
  C      -6.893011     -4.195923      3.216612
  C      -7.864666     -4.480485      4.177516
  C      -9.138018     -3.898820      4.105545
  C     -10.181279     -4.208031      5.100153
  O     -11.347643     -3.841859      5.029856
  C      -9.763072     -4.972806      6.366176
  O      -8.872226     -4.698552      7.113052
  F     -10.626602     -5.989676      6.636523
  C      -9.453533     -3.021714      3.045957
  C      -8.492542     -2.726596      2.097433
  C      -7.204955     -3.293840      2.167835
  C      -6.190744     -2.896955      1.166697
  O      -6.420903     -2.162556      0.213095
  C      -3.148549     -5.258722      7.427000
  C      -3.097059     -6.267623      8.422409
  C      -2.759781     -6.001363      9.754016
  C      -2.748592     -7.034823     10.806552
  O      -2.537810     -6.774334     11.994413
  C      -2.983251     -8.498338     10.426068
  O      -2.870464     -9.046038      9.362585
  F      -3.316501     -9.227028     11.528692
  C      -2.442093     -4.674895     10.151838
  C      -2.450670     -3.679945      9.207946
  C      -2.793652     -3.922493      7.850281
  C      -2.648085     -2.838547      6.954040
  O      -2.940154     -2.825216      5.726610
  H      -0.617193     -2.712556      1.789592
  H      -2.295672      1.078143      0.672359
  H      -4.271628      0.619518      2.084360
  H      -5.455330     -0.561980      3.528640
  H      -7.597384     -5.153380      4.990885
  H     -10.450660     -2.583164      3.001958
  H      -8.700462     -2.035381      1.278875
  H      -5.167159     -3.302553      1.334803
  H      -3.333640     -7.292419      8.164439
  H      -2.186761     -4.481018     11.192388
  H      -2.181301     -2.658206      9.485770
  H      -2.206025     -1.912158      7.364296
  N      -5.522846     -4.033557      6.137712
  H      -6.132592     -3.214163      6.154879
  H      -5.447291     -4.452364      7.063835
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230733144
  N      -2.741697     -3.577812      3.234457
  C      -1.638483     -4.512675      2.978198
  C      -1.941563     -5.869484      3.592387
  N      -3.409258     -6.061689      3.593469
  C      -3.947683     -6.152406      2.213169
  C      -5.427395     -5.852674      2.272599
  N      -5.624413     -4.829845      3.302432
  Mo     -4.243837     -4.229856      4.638466
  N      -3.465306     -5.559330      6.125684
  C      -3.507948     -6.998724      5.840643
  C      -3.841875     -7.228164      4.383704
  H      -4.272157     -7.507073      6.451452
  H      -2.538398     -7.453387      6.105706
  H      -4.925863     -7.324231      4.249292
  H      -3.364152     -8.146052      4.001498
  H      -5.774298     -5.508755      1.284292
  H      -6.031880     -6.747798      2.512685
  H      -3.443158     -5.396986      1.602763
  H      -3.731765     -7.148895      1.794741
  H      -0.688428     -4.136428      3.395002
  H      -1.480525     -4.613151      1.889822
  H      -1.603365     -5.910876      4.632678
  H      -1.451718     -6.680808      3.027562
  C      -2.599424     -2.360279      2.643266
  C      -1.459446     -2.030280      1.868638
  C      -1.338977     -0.827177      1.168176
  C      -0.080718     -0.618389      0.430599
  O       0.852820     -1.420861      0.402702
  C       0.072143      0.658204     -0.400675
  O      -0.723273      1.156478     -1.140878
  F       1.335489      1.162074     -0.289469
  C      -2.371429      0.145148      1.226032
  C      -3.470293     -0.118184      2.004283
  C      -3.616877     -1.330330      2.737602
  C      -4.764727     -1.419688      3.543224
  O      -5.105558     -2.365209      4.334946
  C      -6.892972     -4.195900      3.216738
  C      -7.864640     -4.480490      4.177630
  C      -9.137944     -3.898680      4.105789
  C     -10.181257     -4.207982      5.100311
  O     -11.347524     -3.841477      5.030158
  C      -9.763266     -4.973376      6.366034
  O      -8.872313     -4.699710      7.112997
  F     -10.627122     -5.990078      6.636030
  C      -9.453387     -3.021374      3.046359
  C      -8.492411     -2.726275      2.097811
  C      -7.204897     -3.293686      2.168049
  C      -6.190756     -2.896869      1.166810
  O      -6.420919     -2.162385      0.213278
  C      -3.148759     -5.258716      7.427088
  C      -3.097252     -6.267620      8.422474
  C      -2.760057     -6.001378      9.754107
  C      -2.748759     -7.034920     10.806565
  O      -2.538078     -6.774534     11.994460
  C      -2.983109     -8.498455     10.425873
  O      -2.869869     -9.045901      9.362377
  F      -3.316597     -9.227323     11.528288
  C      -2.442519     -4.674898     10.151992
  C      -2.451046     -3.679932      9.208099
  C      -2.793864     -3.922490      7.850386
  C      -2.648076     -2.838586      6.954115
  O      -2.939932     -2.825313      5.726631
  H      -0.617056     -2.712608      1.789542
  H      -2.295591      1.077937      0.671928
  H      -4.271563      0.619421      2.084008
  H      -5.455223     -0.561997      3.528525
  H      -7.597391     -5.153522      4.990895
  H     -10.450442     -2.582658      3.002481
  H      -8.700306     -2.034969      1.279324
  H      -5.167191     -3.302585      1.334762
  H      -3.333726     -7.292407      8.164415
  H      -2.187283     -4.481018     11.192566
  H      -2.181721     -2.658185      9.485949
  H      -2.206008     -1.912205      7.364385
  N      -5.522816     -4.033263      6.137683
  H      -6.132438     -3.213792      6.154793
  H      -5.447465     -4.452157      7.063769
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874230882911
  N      -2.741629     -3.577867      3.234437
  C      -1.638438     -4.512750      2.978216
  C      -1.941552     -5.869526      3.592457
  N      -3.409249     -6.061712      3.593542
  C      -3.947686     -6.152457      2.213253
  C      -5.427403     -5.852711      2.272712
  N      -5.624374     -4.829833      3.302549
  Mo     -4.243776     -4.229854      4.638512
  N      -3.465350     -5.559349      6.125811
  C      -3.507679     -6.998734      5.840703
  C      -3.841886     -7.228138      4.383845
  H      -4.271629     -7.507345      6.451609
  H      -2.537953     -7.453156      6.105540
  H      -4.925917     -7.324043      4.249653
  H      -3.364381     -8.146108      4.001554
  H      -5.774292     -5.508799      1.284392
  H      -6.031921     -6.747805      2.512838
  H      -3.443194     -5.397012      1.602844
  H      -3.731775     -7.148942      1.794821
  H      -0.688390     -4.136502      3.395034
  H      -1.480462     -4.613260      1.889841
  H      -1.603336     -5.910872      4.632742
  H      -1.451721     -6.680884      3.027662
  C      -2.599348     -2.360375      2.643193
  C      -1.459362     -2.030388      1.868581
  C      -1.338961     -0.827349      1.167995
  C      -0.080704     -0.618308      0.430564
  O       0.853223     -1.420331      0.402981
  C       0.071618      0.658023     -0.401158
  O      -0.723423      1.154736     -1.142785
  F       1.334185      1.163675     -0.288500
  C      -2.371484      0.144899      1.225667
  C      -3.470326     -0.118377      2.003974
  C      -3.616822     -1.330439      2.737451
  C      -4.764621     -1.419730      3.543160
  O      -5.105317     -2.365191      4.335030
  C      -6.892907     -4.195764      3.216810
  C      -7.864617     -4.480341      4.177665
  C      -9.137850     -3.898335      4.105920
  C     -10.181279     -4.207674      5.100308
  O     -11.347393     -3.840636      5.030297
  C      -9.763671     -4.973919      6.365623
  O      -8.872608     -4.701053      7.112751
  F     -10.627984     -5.990382      6.635082
  C      -9.453143     -3.020816      3.046627
  C      -8.492143     -2.725799      2.098076
  C      -7.204732     -3.293432      2.168182
  C      -6.190640     -2.896755      1.166824
  O      -6.420762     -2.162194      0.213350
  C      -3.148892     -5.258734      7.427213
  C      -3.097301     -6.267649      8.422570
  C      -2.760221     -6.001434      9.754233
  C      -2.748653     -7.035085     10.806601
  O      -2.537881     -6.774797     11.994494
  C      -2.982793     -8.498648     10.425746
  O      -2.869732     -9.045735      9.362136
  F      -3.315851     -9.227776     11.528084
  C      -2.442944     -4.674916     10.152202
  C      -2.451481     -3.679922      9.208317
  C      -2.794087     -3.922501      7.850549
  C      -2.648099     -2.838631      6.954253
  O      -2.939652     -2.825451      5.726697
  H      -0.616881     -2.712622      1.789630
  H      -2.295672      1.077640      0.671462
  H      -4.271638      0.619194      2.083634
  H      -5.455164     -0.562080      3.528449
  H      -7.597419     -5.153484      4.990857
  H     -10.450097     -2.581875      3.002832
  H      -8.699955     -2.034411      1.279638
  H      -5.167114     -3.302658      1.334626
  H      -3.333566     -7.292439      8.164384
  H      -2.187826     -4.481025     11.192805
  H      -2.182273     -2.658153      9.486208
  H      -2.206105     -1.912229      7.364561
  N      -5.522762     -4.033060      6.137696
  H      -6.132251     -3.213512      6.154773
  H      -5.447606     -4.452046      7.063735
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874231376936
  N      -2.741514     -3.578005      3.234385
  C      -1.638388     -4.512959      2.978171
  C      -1.941627     -5.869709      3.592415
  N      -3.409348     -6.061746      3.593587
  C      -3.947808     -6.152547      2.213316
  C      -5.427508     -5.852675      2.272770
  N      -5.624339     -4.829690      3.302575
  Mo     -4.243720     -4.229813      4.638469
  N      -3.465246     -5.559320      6.125908
  C      -3.507406     -6.998686      5.840764
  C      -3.842070     -7.228057      4.384027
  H      -4.271060     -7.507518      6.451849
  H      -2.537514     -7.452962      6.105257
  H      -4.926172     -7.323667      4.250163
  H      -3.364939     -8.146175      4.001616
  H      -5.774359     -5.508748      1.284437
  H      -6.032138     -6.747664      2.512998
  H      -3.443283     -5.397153      1.602867
  H      -3.731982     -7.149072      1.794938
  H      -0.688338     -4.136795      3.395058
  H      -1.480377     -4.613432      1.889797
  H      -1.603314     -5.911065      4.632663
  H      -1.451934     -6.681125      3.027587
  C      -2.599182     -2.360528      2.643143
  C      -1.459141     -2.030546      1.868629
  C      -1.338765     -0.827568      1.167945
  C      -0.080407     -0.618141      0.430869
  O       0.854142     -1.419455      0.404050
  C       0.071153      0.657706     -0.401689
  O      -0.723551      1.152370     -1.145012
  F       1.332767      1.165552     -0.287551
  C      -2.371392      0.144581      1.225332
  C      -3.470243     -0.118626      2.003654
  C      -3.616680     -1.330601      2.737298
  C      -4.764458     -1.419749      3.543065
  O      -5.105155     -2.365088      4.335106
  C      -6.892879     -4.195528      3.216847
  C      -7.864589     -4.480214      4.177666
  C      -9.137763     -3.898038      4.106097
  C     -10.181293     -4.207450      5.100361
  O     -11.347186     -3.839619      5.030648
  C      -9.764144     -4.974969      6.365017
  O      -8.872863     -4.703288      7.112331
  F     -10.629086     -5.991103      6.633689
  C      -9.452944     -3.020231      3.047011
  C      -8.491963     -2.725216      2.098442
  C      -7.204636     -3.293042      2.168337
  C      -6.190645     -2.896464      1.166809
  O      -6.420775     -2.161766      0.213460
  C      -3.148929     -5.258665      7.427301
  C      -3.097196     -6.267591      8.422636
  C      -2.760314     -6.001406      9.754342
  C      -2.748312     -7.035181     10.806626
  O      -2.537216     -6.774944     11.994466
  C      -2.982463     -8.498767     10.425696
  O      -2.870849     -9.045340      9.361789
  F      -3.313804     -9.228301     11.528238
  C      -2.443427     -4.674816     10.152410
  C      -2.452042     -3.679788      9.208542
  C      -2.794356     -3.922404      7.850703
  C      -2.648226     -2.838555      6.954387
  O      -2.939368     -2.825532      5.726736
  H      -0.616542     -2.712667      1.789887
  H      -2.295616      1.077269      0.671012
  H      -4.271591      0.618912      2.083214
  H      -5.454975     -0.562087      3.528309
  H      -7.597383     -5.153497      4.990745
  H     -10.449811     -2.581089      3.003348
  H      -8.699729     -2.033706      1.280095
  H      -5.167162     -3.302620      1.334383
  H      -3.333153     -7.292400      8.164310
  H      -2.188475     -4.480895     11.193045
  H      -2.183063     -2.657977      9.486499
  H      -2.206433     -1.912084      7.364756
  N      -5.522698     -4.032929      6.137630
  H      -6.132084     -3.213303      6.154687
  H      -5.447702     -4.451982      7.063655
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874231555905
  N      -2.741591     -3.577821      3.235474
  C      -1.638402     -4.512794      2.979318
  C      -1.941863     -5.869648      3.593243
  N      -3.409635     -6.061434      3.594293
  C      -3.947779     -6.152230      2.213896
  C      -5.427414     -5.852148      2.272875
  N      -5.624352     -4.829044      3.302460
  Mo     -4.244158     -4.229498      4.638947
  N      -3.465164     -5.559001      6.126409
  C      -3.508445     -6.998364      5.841455
  C      -3.842575     -7.227776      4.384551
  H      -4.272787     -7.506424      6.452360
  H      -2.539070     -7.453511      6.106397
  H      -4.926610     -7.323524      4.250187
  H      -3.365149     -8.145795      4.002298
  H      -5.774043     -5.508237      1.284482
  H      -6.032204     -6.747008      2.513113
  H      -3.442901     -5.397051      1.603496
  H      -3.732005     -7.148855      1.795710
  H      -0.688406     -4.136789      3.396492
  H      -1.480168     -4.613007      1.890970
  H      -1.603612     -5.911260      4.633498
  H      -1.452324     -6.681034      3.028265
  C      -2.599347     -2.360322      2.644176
  C      -1.459330     -2.030425      1.869592
  C      -1.339026     -0.827651      1.168597
  C      -0.080628     -0.618814      0.431193
  O       0.853666     -1.420440      0.405094
  C       0.071152      0.656438     -0.402386
  O      -0.725304      1.153490     -1.142286
  F       1.334553      1.160596     -0.293588
  C      -2.371725      0.144485      1.225852
  C      -3.470552     -0.118637      2.004241
  C      -3.616996     -1.330515      2.738092
  C      -4.764914     -1.419516      3.543682
  O      -5.106213     -2.364675      4.335649
  C      -6.892908     -4.195066      3.216392
  C      -7.864851     -4.479724      4.176956
  C      -9.138220     -3.898154      4.104506
  C     -10.181928     -4.207319      5.098680
  O     -11.348116     -3.840582      5.028086
  C      -9.764514     -4.972870      6.364424
  O      -8.873914     -4.699225      7.111842
  F     -10.628445     -5.989607      6.633849
  C      -9.453370     -3.021087      3.044756
  C      -8.492055     -2.725935      2.096579
  C      -7.204455     -3.293090      2.167459
  C      -6.189946     -2.896329      1.166524
  O      -6.419823     -2.162020      0.212806
  C      -3.148812     -5.258371      7.427794
  C      -3.096555     -6.267546      8.422859
  C      -2.759150     -6.001726      9.754470
  C      -2.745853     -7.036191     10.806039
  O      -2.533226     -6.776860     11.993820
  C      -2.979569     -8.499358     10.423736
  O      -2.874078     -9.043442      9.358174
  F      -3.306825     -9.231013     11.526121
  C      -2.442377     -4.675158     10.152797
  C      -2.451741     -3.679856      9.209234
  C      -2.794544     -3.922143      7.851455
  C      -2.649147     -2.838034      6.955356
  O      -2.940552     -2.824844      5.727757
  H      -0.616811     -2.712666      1.790796
  H      -2.296190      1.076991      0.671216
  H      -4.271932      0.618869      2.083585
  H      -5.455224     -0.561688      3.528633
  H      -7.597748     -5.152539      4.990455
  H     -10.450509     -2.582618      3.000329
  H      -8.699703     -2.034797      1.277886
  H      -5.166474     -3.302202      1.334860
  H      -3.332237     -7.292440      8.164459
  H      -2.186860     -4.481524     11.193340
  H      -2.182904     -2.658079      9.487389
  H      -2.207605     -1.911504      7.365850
  N      -5.523358     -4.033529      6.137994
  H      -6.133209     -3.214158      6.155059
  H      -5.447924     -4.452278      7.064201
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874228844735
  N      -2.741684     -3.577531      3.237180
  C      -1.638441     -4.512597      2.981258
  C      -1.942411     -5.869565      3.594695
  N      -3.410267     -6.060890      3.595370
  C      -3.947800     -6.151657      2.214733
  C      -5.427340     -5.851201      2.272901
  N      -5.624455     -4.827859      3.302146
  Mo     -4.244985     -4.228908      4.639619
  N      -3.465550     -5.558491      6.127227
  C      -3.510215     -6.997830      5.842446
  C      -3.843694     -7.227228      4.385346
  H      -4.275391     -7.504975      6.453114
  H      -2.541482     -7.454079      6.107904
  H      -4.927659     -7.322976      4.250340
  H      -3.366038     -8.145191      4.003275
  H      -5.773524     -5.507319      1.284366
  H      -6.032443     -6.745831      2.513129
  H      -3.442340     -5.396784      1.604462
  H      -3.732101     -7.148430      1.796835
  H      -0.688563     -4.136874      3.398970
  H      -1.479755     -4.612464      1.892967
  H      -1.604377     -5.911553      4.635000
  H      -1.453080     -6.680953      3.029572
  C      -2.599496     -2.360091      2.645661
  C      -1.459438     -2.030406      1.871055
  C      -1.339233     -0.828062      1.169374
  C      -0.080742     -0.620011      0.431636
  O       0.853534     -1.421692      0.407106
  C       0.071086      0.654119     -0.403826
  O      -0.727370      1.153229     -1.140233
  F       1.336465      1.154203     -0.301574
  C      -2.372067      0.144023      1.226155
  C      -3.470874     -0.118819      2.004679
  C      -3.617340     -1.330420      2.739049
  C      -4.765484     -1.419062      3.544385
  O      -5.107654     -2.363860      4.336381
  C      -6.893023     -4.194063      3.215489
  C      -7.865283     -4.478499      4.175766
  C      -9.138859     -3.897603      4.102136
  C     -10.182848     -4.206258      5.096195
  O     -11.349317     -3.840604      5.024514
  C      -9.765297     -4.969543      6.363225
  O      -8.875335     -4.693853      7.110668
  F     -10.628053     -5.987006      6.633406
  C      -9.453888     -3.021568      3.041447
  C      -8.492137     -2.726464      2.093709
  C      -7.204250     -3.292879      2.165870
  C      -6.189138     -2.896234      1.165487
  O      -6.418587     -2.162255      0.211410
  C      -3.149274     -5.257973      7.428629
  C      -3.096166     -6.267634      8.423146
  C      -2.758134     -6.002591      9.754724
  C      -2.742395     -7.038250     10.805166
  O      -2.529220     -6.779902     11.993085
  C      -2.975541     -8.500933     10.421032
  O      -2.872734     -9.042480      9.354499
  F      -3.286271     -9.237328     11.525062
  C      -2.442156     -4.675971     10.153692
  C      -2.452647     -3.680121      9.210703
  C      -2.795700     -3.921810      7.852867
  C      -2.651095     -2.837291      6.957153
  O      -2.942404     -2.823902      5.729517
  H      -0.616950     -2.712736      1.792474
  H      -2.296839      1.076179      0.670918
  H      -4.272306      0.618655      2.083568
  H      -5.455474     -0.560981      3.528830
  H      -7.598333     -5.150609      4.989902
  H     -10.451321     -2.583855      2.996010
  H      -8.699599     -2.035929      1.274458
  H      -5.165661     -3.301655      1.334913
  H      -3.331271     -7.292556      8.164368
  H      -2.186086     -4.482811     11.194183
  H      -2.184335     -2.658364      9.489366
  H      -2.210120     -1.910646      7.367989
  N      -5.524713     -4.034101      6.138302
  H      -6.135078     -3.215005      6.155300
  H      -5.448936     -4.452487      7.064738
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874232377301
  N      -2.741530     -3.577619      3.235915
  C      -1.638297     -4.512577      2.979875
  C      -1.941899     -5.869469      3.593639
  N      -3.409682     -6.061196      3.594434
  C      -3.947591     -6.151939      2.213934
  C      -5.427219     -5.851834      2.272696
  N      -5.624285     -4.828680      3.302212
  Mo     -4.244331     -4.229307      4.639048
  N      -3.465365     -5.558879      6.126499
  C      -3.508884     -6.998227      5.841506
  C      -3.842756     -7.227591      4.384535
  H      -4.273423     -7.506110      6.452317
  H      -2.539658     -7.453592      6.106599
  H      -4.926754     -7.323396      4.249938
  H      -3.365191     -8.145555      4.002326
  H      -5.773728     -5.507966      1.284245
  H      -6.032038     -6.746691      2.512887
  H      -3.442584     -5.396779      1.603614
  H      -3.731770     -7.148569      1.795782
  H      -0.688361     -4.136602      3.397207
  H      -1.479911     -4.612729      1.891548
  H      -1.603828     -5.911187      4.633948
  H      -1.452315     -6.680832      3.028668
  C      -2.599374     -2.360197      2.644419
  C      -1.459357     -2.030349      1.869808
  C      -1.339130     -0.827733      1.168531
  C      -0.080746     -0.619202      0.430945
  O       0.853493     -1.420909      0.405242
  C       0.071254      0.655869     -0.402916
  O      -0.725607      1.153688     -1.141888
  F       1.335248      1.158762     -0.295682
  C      -2.371859      0.144380      1.225685
  C      -3.470639     -0.118650      2.004174
  C      -3.617065     -1.330426      2.738202
  C      -4.765031     -1.419352      3.543748
  O      -5.106475     -2.364418      4.335754
  C      -6.892897     -4.194831      3.216049
  C      -7.864747     -4.479266      4.176773
  C      -9.138178     -3.897851      4.104200
  C     -10.181746     -4.206781      5.098589
  O     -11.348046     -3.840429      5.027892
  C      -9.763997     -4.971544      6.364705
  O      -8.873358     -4.697278      7.111847
  F     -10.627571     -5.988422      6.634733
  C      -9.453502     -3.021180      3.044175
  C      -8.492266     -2.726195      2.095865
  C      -7.204597     -3.293192      2.166862
  C      -6.190173     -2.896641      1.165766
  O      -6.420082     -2.162330      0.212055
  C      -3.148987     -5.258367      7.427902
  C      -3.096523     -6.267765      8.422720
  C      -2.759072     -6.002328      9.754433
  C      -2.745115     -7.037052     10.805884
  O      -2.534486     -6.777278     11.993925
  C      -2.977949     -8.500477     10.423648
  O      -2.871932     -9.044472      9.358355
  F      -3.301884     -9.232766     11.526631
  C      -2.442928     -4.675681     10.153072
  C      -2.452553     -3.680137      9.209753
  C      -2.795100     -3.922162      7.851861
  C      -2.649849     -2.837881      6.955950
  O      -2.941109     -2.824589      5.728316
  H      -0.616790     -2.712535      1.791198
  H      -2.296391      1.076791      0.670905
  H      -4.272025      0.618863      2.083429
  H      -5.455277     -0.561468      3.528585
  H      -7.597535     -5.151782      4.990489
  H     -10.450709     -2.582874      2.999664
  H      -8.700038     -2.035332      1.276973
  H      -5.166623     -3.302200      1.334310
  H      -3.332175     -7.292526      8.164090
  H      -2.187560     -4.482179     11.193685
  H      -2.184144     -2.658330      9.488222
  H      -2.208610     -1.911292      7.366646
  N      -5.523774     -4.033660      6.137924
  H      -6.133692     -3.214344      6.154990
  H      -5.448303     -4.452328      7.064154
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668049-VPSc/orca E -6611.874232017732
  N      -2.741629     -3.577663      3.235994
  C      -1.638402     -4.512629      2.980011
  C      -1.942005     -5.869483      3.593848
  N      -3.409780     -6.061242      3.594558
  C      -3.947673     -6.151937      2.214044
  C      -5.427303     -5.851820      2.272822
  N      -5.624408     -4.828723      3.302397
  Mo     -4.244392     -4.229338      4.639210
  N      -3.465603     -5.558908      6.126634
  C      -3.509063     -6.998265      5.841628
  C      -3.842861     -7.227644      4.384645
  H      -4.273615     -7.506139      6.452419
  H      -2.539835     -7.453583      6.106769
  H      -4.926844     -7.323497      4.249998
  H      -3.365235     -8.145595      4.002476
  H      -5.773786     -5.507942      1.284363
  H      -6.032117     -6.746709      2.512926
  H      -3.442664     -5.396748      1.603754
  H      -3.731848     -7.148546      1.795847
  H      -0.688462     -4.136605      3.397283
  H      -1.480043     -4.612891      1.891688
  H      -1.604019     -5.911151      4.634187
  H      -1.452349     -6.680863      3.028956
  C      -2.599503     -2.360314      2.644348
  C      -1.459520     -2.030526      1.869655
  C      -1.339278     -0.827924      1.168334
  C      -0.080929     -0.619534      0.430658
  O       0.852979     -1.421621      0.404424
  C       0.071221      0.655591     -0.403081
  O      -0.725692      1.153825     -1.141731
  F       1.335366      1.158157     -0.296007
  C      -2.371952      0.144230      1.225548
  C      -3.470705     -0.118755      2.004084
  C      -3.617152     -1.330506      2.738133
  C      -4.765071     -1.419404      3.543747
  O      -5.106399     -2.364456      4.335810
  C      -6.892924     -4.194702      3.216127
  C      -7.865065     -4.479298      4.176519
  C      -9.138425     -3.897738      4.103792
  C     -10.182303     -4.207003      5.097745
  O     -11.348600     -3.840715      5.026772
  C      -9.764916     -4.972049      6.363832
  O      -8.874612     -4.697845      7.111388
  F     -10.628634     -5.988929      6.633461
  C      -9.453386     -3.020683      3.043990
  C      -8.491862     -2.725480      2.096035
  C      -7.204276     -3.292635      2.167177
  C      -6.189481     -2.895622      1.166653
  O      -6.419222     -2.161573      0.212698
  C      -3.149095     -5.258403      7.428025
  C      -3.096672     -6.267761      8.422891
  C      -2.759287     -6.002261      9.754612
  C      -2.745728     -7.036836     10.806193
  O      -2.534005     -6.777072     11.994033
  C      -2.976372     -8.500578     10.423715
  O      -2.869288     -9.044305      9.358329
  F      -3.299259     -9.233469     11.526639
  C      -2.443011     -4.675636     10.153175
  C      -2.452525     -3.680144      9.209808
  C      -2.795104     -3.922193      7.851927
  C      -2.649796     -2.837942      6.955992
  O      -2.941126     -2.824647      5.728381
  H      -0.616956     -2.712711      1.791090
  H      -2.296419      1.076648      0.670796
  H      -4.272050      0.618803      2.083384
  H      -5.455332     -0.561528      3.528604
  H      -7.598168     -5.152148      4.990057
  H     -10.450527     -2.582236      2.999388
  H      -8.699338     -2.034283      1.277349
  H      -5.166115     -3.301688      1.335062
  H      -3.332491     -7.292510      8.164318
  H      -2.187719     -4.482076     11.193797
  H      -2.184050     -2.658337      9.488237
  H      -2.208492     -1.911366      7.366648
  N      -5.523810     -4.033512      6.138100
  H      -6.133607     -3.214133      6.155193
  H      -5.448365     -4.452189      7.064305
