78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.394112676313
  N      -2.789988     -3.610643      2.413129
  C      -2.186444     -4.538684      1.463843
  C      -2.099678     -5.895717      2.134562
  N      -3.376484     -6.101931      2.830207
  C      -4.420342     -6.465454      1.853493
  C      -5.756811     -6.230134      2.530720
  N      -5.600474     -5.037440      3.355738
  Mo     -4.033825     -4.092750      3.876931
  N      -3.368322     -5.292435      5.262278
  C      -2.707189     -6.583226      5.089666
  C      -3.243205     -7.194670      3.812574
  H      -2.875889     -7.249104      5.940136
  H      -1.622584     -6.403781      5.033394
  H      -4.223458     -7.634334      4.009508
  H      -2.581087     -7.977525      3.429217
  H      -6.550480     -6.083763      1.788549
  H      -6.067963     -7.074538      3.162299
  H      -4.345372     -5.821815      0.973445
  H      -4.304290     -7.507458      1.537914
  H      -1.196272     -4.218802      1.133789
  H      -2.814862     -4.566588      0.561666
  H      -1.288273     -5.887313      2.869550
  H      -1.915598     -6.691914      1.404953
  C      -2.285835     -2.327187      2.305572
  C      -0.931855     -2.075929      2.076222
  C      -0.439740     -0.789443      1.868871
  C       1.003291     -0.635196      1.705719
  O       1.803747     -1.551045      1.674487
  C       1.519882      0.793286      1.571099
  O       2.040487      1.325066      0.658330
  F       1.360965      1.470202      2.752678
  C      -1.327436      0.309313      1.808692
  C      -2.650342      0.107843      2.065891
  C      -3.153530     -1.180698      2.387624
  C      -4.474113     -1.346548      2.799913
  O      -4.866944     -2.440280      3.328632
  C      -6.867648     -4.734625      3.915340
  C      -7.169629     -5.243345      5.175238
  C      -8.409146     -4.998126      5.759831
  C      -8.692546     -5.391510      7.165149
  O      -9.701181     -5.955235      7.538478
  C      -7.675998     -4.868255      8.138002
  O      -6.734873     -4.141559      7.917147
  F      -8.086463     -5.006947      9.426242
  C      -9.389989     -4.307250      5.044281
  C      -9.097067     -3.804938      3.793237
  C      -7.836344     -3.990371      3.217620
  C      -7.534008     -3.380596      1.911690
  O      -8.307549     -2.723325      1.262780
  C      -3.435076     -4.925751      6.606251
  C      -4.035354     -5.758900      7.540783
  C      -4.101656     -5.399522      8.884238
  C      -4.870853     -6.189439      9.860565
  O      -4.602643     -6.225770     11.059581
  C      -6.064907     -6.886152      9.331391
  O      -6.589324     -6.781969      8.239716
  F      -6.688494     -7.640015     10.273520
  C      -3.404652     -4.259601      9.329327
  C      -2.785401     -3.433156      8.430049
  C      -2.841727     -3.702497      7.045105
  C      -2.341350     -2.802870      6.069901
  O      -2.663790     -2.884215      4.857600
  H      -0.194011     -2.864741      2.117391
  H      -0.956740      1.296913      1.584316
  H      -3.339799      0.936923      2.074301
  H      -5.199538     -0.535600      2.713296
  H      -6.441863     -5.839659      5.708716
  H     -10.360562     -4.156217      5.489881
  H      -9.834687     -3.249655      3.233384
  H      -6.496891     -3.554107      1.556151
  H      -4.501631     -6.675661      7.216031
  H      -3.405386     -4.043069     10.386037
  H      -2.288638     -2.536654      8.766235
  H      -1.671163     -1.992788      6.373309
  N      -5.332460     -3.677178      5.513313
  H      -5.068245     -2.834726      6.022063
  H      -5.350463     -4.427471      6.202586
  H      -6.299555     -3.538648      5.223662
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.422654673514
  N      -2.784050     -3.564493      2.425769
  C      -2.234398     -4.512240      1.459495
  C      -2.154759     -5.868412      2.129411
  N      -3.416044     -6.051162      2.863055
  C      -4.479916     -6.391031      1.902486
  C      -5.794689     -6.139205      2.585029
  N      -5.633988     -4.952724      3.424645
  Mo     -4.002256     -4.019955      3.943401
  N      -3.316708     -5.248958      5.322657
  C      -2.696788     -6.558463      5.111219
  C      -3.281766     -7.149481      3.846807
  H      -2.856156     -7.226567      5.964185
  H      -1.607422     -6.409724      5.018120
  H      -4.268734     -7.567576      4.066491
  H      -2.645616     -7.947626      3.442619
  H      -6.589700     -5.977901      1.843882
  H      -6.113626     -6.987818      3.211990
  H      -4.400980     -5.742632      1.024334
  H      -4.385165     -7.435890      1.579496
  H      -1.246696     -4.213369      1.098102
  H      -2.891437     -4.529789      0.575416
  H      -1.320696     -5.877444      2.840739
  H      -2.009745     -6.671137      1.393568
  C      -2.249245     -2.289485      2.295834
  C      -0.895438     -2.079290      2.012146
  C      -0.371255     -0.806539      1.783862
  C       1.070235     -0.697986      1.561977
  O       1.849888     -1.641506      1.497623
  C       1.632478      0.714346      1.402384
  O       2.137245      1.224241      0.459027
  F       1.547505      1.398604      2.593139
  C      -1.231831      0.323218      1.759171
  C      -2.551926      0.162409      2.069409
  C      -3.083830     -1.113570      2.412650
  C      -4.390974     -1.235898      2.878217
  O      -4.809391     -2.327018      3.426171
  C      -6.966563     -4.748857      3.911640
  C      -7.361707     -5.368937      5.105406
  C      -8.665863     -5.236450      5.585956
  C      -9.068486     -5.758565      6.926146
  O     -10.082373     -6.404290      7.129700
  C      -8.204976     -5.274566      8.066088
  O      -7.295353     -4.478035      8.025353
  F      -8.768854     -5.551987      9.275526
  C      -9.616369     -4.542330      4.825020
  C      -9.237397     -3.933545      3.642373
  C      -7.916345     -4.011980      3.175820
  C      -7.533099     -3.298434      1.942006
  O      -8.291514     -2.637340      1.261916
  C      -3.321693     -4.885490      6.677676
  C      -3.912401     -5.703202      7.633870
  C      -3.921941     -5.344987      8.985824
  C      -4.679915     -6.113703      9.991503
  O      -4.364259     -6.159150     11.185991
  C      -5.923301     -6.774476      9.509098
  O      -6.492170     -6.650644      8.436390
  F      -6.528200     -7.510648     10.479878
  C      -3.174137     -4.223734      9.406691
  C      -2.564724     -3.410957      8.481174
  C      -2.679848     -3.676578      7.095600
  C      -2.193081     -2.782524      6.103330
  O      -2.556363     -2.848400      4.892035
  H      -0.179858     -2.895365      2.023964
  H      -0.839995      1.304995      1.518838
  H      -3.218040      1.017386      2.104906
  H      -5.093224     -0.398934      2.819605
  H      -6.653070     -5.973118      5.662222
  H     -10.637084     -4.476319      5.184024
  H      -9.955285     -3.376779      3.049158
  H      -6.457628     -3.391979      1.672517
  H      -4.418116     -6.608658      7.321570
  H      -3.129792     -4.006284     10.467582
  H      -2.029387     -2.523029      8.800276
  H      -1.491148     -1.987790      6.388090
  N      -5.218090     -3.472919      5.628982
  H      -4.878073     -2.627589      6.095083
  H      -5.257294     -4.190129      6.352973
  H      -6.184724     -3.280524      5.378703
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.444956678122
  N      -2.760897     -3.544404      2.415985
  C      -2.208360     -4.502639      1.456647
  C      -2.133004     -5.856968      2.128271
  N      -3.402357     -6.049142      2.853949
  C      -4.460922     -6.391870      1.883312
  C      -5.785024     -6.153377      2.551655
  N      -5.655563     -4.956541      3.397675
  Mo     -4.002184     -4.010240      3.940856
  N      -3.320993     -5.262864      5.337793
  C      -2.701499     -6.572855      5.110487
  C      -3.275039     -7.151057      3.839173
  H      -2.871137     -7.251216      5.956254
  H      -1.607729     -6.429627      5.026051
  H      -4.267514     -7.568466      4.045780
  H      -2.634950     -7.949884      3.433184
  H      -6.573151     -6.001117      1.797346
  H      -6.102322     -7.011057      3.172872
  H      -4.375456     -5.740313      1.006070
  H      -4.353410     -7.438525      1.558765
  H      -1.216686     -4.203311      1.101205
  H      -2.859507     -4.525130      0.565982
  H      -1.303807     -5.865215      2.847678
  H      -1.980989     -6.662589      1.391943
  C      -2.225488     -2.264558      2.283983
  C      -0.869183     -2.059269      1.993434
  C      -0.338942     -0.786655      1.764798
  C       1.102601     -0.685230      1.533703
  O       1.888603     -1.634106      1.460597
  C       1.679951      0.724036      1.368571
  O       2.186786      1.223655      0.412637
  F       1.613776      1.411355      2.564670
  C      -1.200350      0.351453      1.748789
  C      -2.522067      0.195954      2.065637
  C      -3.061896     -1.081965      2.409242
  C      -4.366200     -1.193311      2.881927
  O      -4.807957     -2.291658      3.431913
  C      -6.997849     -4.764505      3.883064
  C      -7.339333     -5.348765      5.109433
  C      -8.623621     -5.230781      5.638916
  C      -8.912638     -5.690889      7.030959
  O      -9.870583     -6.383894      7.343817
  C      -8.003313     -5.053302      8.076432
  O      -7.199489     -4.170674      7.887776
  F      -8.469198     -5.277735      9.340445
  C      -9.629584     -4.602522      4.883608
  C      -9.306335     -4.026153      3.661712
  C      -7.992059     -4.076058      3.152807
  C      -7.666756     -3.391420      1.882517
  O      -8.475169     -2.773273      1.203007
  C      -3.340011     -4.913769      6.698365
  C      -3.950515     -5.748646      7.629362
  C      -4.002525     -5.409949      8.989855
  C      -4.780858     -6.197786      9.971220
  O      -4.487722     -6.236889     11.178734
  C      -6.014687     -6.901800      9.475613
  O      -6.580120     -6.821413      8.396385
  F      -6.598261     -7.645166     10.456446
  C      -3.268462     -4.281164      9.437859
  C      -2.637463     -3.451132      8.530827
  C      -2.715675     -3.700700      7.134596
  C      -2.218112     -2.786252      6.155759
  O      -2.555204     -2.831780      4.922698
  H      -0.156497     -2.884157      1.998549
  H      -0.805333      1.338455      1.508422
  H      -3.187267      1.059478      2.106855
  H      -5.061812     -0.347222      2.828667
  H      -6.586050     -5.902681      5.669473
  H     -10.642434     -4.546718      5.281843
  H     -10.063335     -3.508821      3.071271
  H      -6.596551     -3.462913      1.578543
  H      -4.444499     -6.655397      7.286816
  H      -3.250910     -4.070114     10.506397
  H      -2.115294     -2.556654      8.874620
  H      -1.528929     -1.985243      6.466987
  N      -5.230951     -3.392880      5.630407
  H      -4.868831     -2.541529      6.076257
  H      -5.298245     -4.086879      6.381011
  H      -6.194269     -3.180513      5.367862
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.455298103614
  N      -2.734971     -3.545871      2.410176
  C      -2.166207     -4.516098      1.469650
  C      -2.083073     -5.862637      2.150064
  N      -3.361987     -6.076024      2.858966
  C      -4.414641     -6.426287      1.875426
  C      -5.754903     -6.206550      2.530457
  N      -5.662265     -4.999622      3.380519
  Mo     -4.000433     -4.034590      3.939634
  N      -3.315361     -5.295410      5.361929
  C      -2.681861     -6.597857      5.125097
  C      -3.236913     -7.174450      3.849993
  H      -2.856714     -7.284502      5.965068
  H      -1.585863     -6.451589      5.052148
  H      -4.232351     -7.595373      4.040732
  H      -2.588794     -7.970794      3.446451
  H      -6.536718     -6.069291      1.764567
  H      -6.065903     -7.074054      3.144554
  H      -4.321899     -5.770842      1.000827
  H      -4.287434     -7.471923      1.547639
  H      -1.173749     -4.207690      1.121750
  H      -2.806665     -4.556901      0.570803
  H      -1.265237     -5.858946      2.883698
  H      -1.910168     -6.672174      1.419788
  C      -2.219308     -2.259443      2.264139
  C      -0.867213     -2.043000      1.955074
  C      -0.349711     -0.766738      1.715280
  C       1.084375     -0.654175      1.460853
  O       1.885304     -1.594112      1.378300
  C       1.657326      0.754627      1.269953
  O       2.150011      1.236356      0.296247
  F       1.619668      1.455483      2.462183
  C      -1.223778      0.366462      1.710816
  C      -2.540050      0.200159      2.043704
  C      -3.069362     -1.083546      2.396412
  C      -4.363459     -1.194537      2.883957
  O      -4.818362     -2.293816      3.439482
  C      -6.987574     -4.771088      3.896051
  C      -7.308392     -5.335035      5.138630
  C      -8.574527     -5.168367      5.707325
  C      -8.856291     -5.619412      7.108049
  O      -9.851185     -6.252794      7.428707
  C      -7.896007     -5.043196      8.162053
  O      -7.010990     -4.248154      7.963595
  F      -8.368649     -5.250885      9.426823
  C      -9.578558     -4.503656      4.976688
  C      -9.270936     -3.944123      3.741963
  C      -7.975458     -4.046161      3.193824
  C      -7.654746     -3.375445      1.915065
  O      -8.460634     -2.726607      1.255478
  C      -3.351853     -4.945102      6.720984
  C      -3.982685     -5.780624      7.633079
  C      -4.091301     -5.435873      8.988969
  C      -4.911922     -6.229974      9.919271
  O      -4.716354     -6.250100     11.149145
  C      -6.075192     -6.982937      9.318882
  O      -6.517584     -6.953788      8.182773
  F      -6.709183     -7.747896     10.250997
  C      -3.388065     -4.292382      9.457604
  C      -2.731955     -3.461800      8.565375
  C      -2.759028     -3.719697      7.165527
  C      -2.257419     -2.793041      6.200596
  O      -2.561109     -2.829468      4.953777
  H      -0.149305     -2.865969      1.949909
  H      -0.841012      1.359900      1.464458
  H      -3.213035      1.061109      2.091117
  H      -5.059832     -0.347998      2.838910
  H      -6.549754     -5.907234      5.679113
  H     -10.578685     -4.405908      5.405017
  H     -10.025164     -3.395397      3.172068
  H      -6.596024     -3.487949      1.581363
  H      -4.462999     -6.691110      7.272864
  H      -3.416231     -4.068056     10.525684
  H      -2.237511     -2.552856      8.921687
  H      -1.598002     -1.974352      6.533498
  N      -5.269301     -3.364769      5.623543
  H      -4.900534     -2.505818      6.049029
  H      -5.367913     -4.033276      6.399415
  H      -6.228040     -3.145872      5.329788
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.462266393254
  N      -2.721942     -3.540242      2.405931
  C      -2.137884     -4.522751      1.487321
  C      -2.058475     -5.862171      2.174087
  N      -3.349804     -6.091512      2.856243
  C      -4.388968     -6.438731      1.851919
  C      -5.745142     -6.233287      2.482660
  N      -5.686921     -5.027259      3.335018
  Mo     -4.022243     -4.053429      3.928981
  N      -3.346215     -5.323986      5.381592
  C      -2.703336     -6.617512      5.132849
  C      -3.238247     -7.188523      3.850376
  H      -2.886398     -7.312876      5.965122
  H      -1.605958     -6.471710      5.074283
  H      -4.238038     -7.608874      4.018914
  H      -2.584866     -7.983231      3.450804
  H      -6.513915     -6.102645      1.701697
  H      -6.059365     -7.108228      3.084753
  H      -4.278162     -5.776439      0.984769
  H      -4.246214     -7.480842      1.518168
  H      -1.141777     -4.211982      1.153044
  H      -2.761825     -4.575781      0.577564
  H      -1.258458     -5.853476      2.927119
  H      -1.864282     -6.673628      1.450656
  C      -2.219348     -2.253649      2.254518
  C      -0.870104     -2.028494      1.935215
  C      -0.360512     -0.750562      1.692944
  C       1.065659     -0.629149      1.423185
  O       1.876063     -1.559708      1.333009
  C       1.638631      0.776617      1.215536
  O       2.120918      1.242755      0.231734
  F       1.621929      1.488193      2.402186
  C      -1.240617      0.378846      1.701045
  C      -2.551615      0.204199      2.042426
  C      -3.076137     -1.083863      2.394903
  C      -4.362927     -1.190210      2.888261
  O      -4.840143     -2.282884      3.441512
  C      -6.993607     -4.767538      3.861317
  C      -7.318574     -5.316700      5.107367
  C      -8.581021     -5.112511      5.677296
  C      -8.886387     -5.557910      7.072493
  O      -9.898952     -6.168511      7.373413
  C      -7.916969     -5.033372      8.149821
  O      -6.997238     -4.275124      7.986179
  F      -8.378226     -5.312227      9.401782
  C      -9.567219     -4.419478      4.948561
  C      -9.248345     -3.870109      3.714219
  C      -7.960397     -4.013600      3.162938
  C      -7.617598     -3.358438      1.883824
  O      -8.403689     -2.686767      1.224642
  C      -3.383967     -4.976030      6.743487
  C      -3.999630     -5.814225      7.666252
  C      -4.079379     -5.476558      9.030906
  C      -4.836436     -6.285320      9.998202
  O      -4.577517     -6.294728     11.215110
  C      -6.018493     -7.069450      9.476401
  O      -6.554233     -7.036501      8.385162
  F      -6.573132     -7.828832     10.461197
  C      -3.380576     -4.324775      9.483615
  C      -2.756917     -3.486665      8.580779
  C      -2.796931     -3.746027      7.182486
  C      -2.306240     -2.808523      6.230046
  O      -2.583105     -2.832057      4.979689
  H      -0.150626     -2.849245      1.920421
  H      -0.865885      1.375727      1.456319
  H      -3.228032      1.061954      2.096732
  H      -5.054769     -0.340336      2.851158
  H      -6.567725     -5.902663      5.644806
  H     -10.562389     -4.290486      5.379778
  H      -9.985875     -3.296861      3.146854
  H      -6.564387     -3.505000      1.548396
  H      -4.469148     -6.730960      7.311541
  H      -3.384415     -4.100891     10.551926
  H      -2.265599     -2.573292      8.929958
  H      -1.662184     -1.983481      6.576237
  N      -5.331308     -3.331346      5.603500
  H      -4.949082     -2.470641      6.009183
  H      -5.470700     -3.971931      6.399156
  H      -6.276071     -3.100462      5.271534
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.466742750918
  N      -2.701598     -3.527946      2.408495
  C      -2.122400     -4.517269      1.496739
  C      -2.049006     -5.853393      2.182230
  N      -3.343061     -6.087225      2.852249
  C      -4.380893     -6.415580      1.842241
  C      -5.734691     -6.220820      2.470092
  N      -5.682656     -5.031026      3.323887
  Mo     -4.011927     -4.061949      3.934050
  N      -3.348105     -5.345663      5.393157
  C      -2.707968     -6.632954      5.130428
  C      -3.242532     -7.189495      3.841002
  H      -2.897835     -7.337562      5.953472
  H      -1.610114     -6.494669      5.079623
  H      -4.247022     -7.600465      3.999115
  H      -2.597696     -7.987104      3.436306
  H      -6.503317     -6.086718      1.689895
  H      -6.047078     -7.101179      3.062774
  H      -4.262411     -5.740722      0.987090
  H      -4.238111     -7.451076      1.493033
  H      -1.125037     -4.214008      1.162413
  H      -2.743383     -4.569513      0.585802
  H      -1.258007     -5.849607      2.943678
  H      -1.848806     -6.663554      1.460472
  C      -2.204854     -2.247043      2.250912
  C      -0.863099     -2.016461      1.901586
  C      -0.360372     -0.738840      1.654239
  C       1.055462     -0.612982      1.347536
  O       1.864772     -1.538104      1.237747
  C       1.624669      0.789860      1.118314
  O       2.081715      1.246105      0.121595
  F       1.646382      1.507591      2.299244
  C      -1.237641      0.389179      1.692622
  C      -2.538235      0.209908      2.061211
  C      -3.056056     -1.080445      2.414589
  C      -4.332880     -1.181150      2.928429
  O      -4.821427     -2.261691      3.481343
  C      -6.974983     -4.787811      3.869191
  C      -7.298553     -5.339551      5.116552
  C      -8.562908     -5.128500      5.683393
  C      -8.900421     -5.569217      7.070322
  O      -9.927970     -6.167081      7.342407
  C      -7.974426     -5.048950      8.179430
  O      -7.058249     -4.279043      8.065959
  F      -8.496132     -5.319885      9.403729
  C      -9.542997     -4.430117      4.954303
  C      -9.223478     -3.877547      3.725382
  C      -7.938953     -4.026687      3.175256
  C      -7.592812     -3.372438      1.898200
  O      -8.372985     -2.696835      1.242675
  C      -3.394794     -5.002298      6.752805
  C      -4.025572     -5.828913      7.676109
  C      -4.117398     -5.478305      9.036621
  C      -4.880781     -6.270078     10.009941
  O      -4.650444     -6.239118     11.228420
  C      -6.033176     -7.095593      9.489451
  O      -6.529836     -7.121829      8.384103
  F      -6.577353     -7.854382     10.480417
  C      -3.424298     -4.324615      9.486264
  C      -2.789030     -3.499584      8.586391
  C      -2.809477     -3.771934      7.192265
  C      -2.301862     -2.835902      6.254031
  O      -2.553196     -2.845661      5.005434
  H      -0.145225     -2.834662      1.863587
  H      -0.869372      1.386048      1.448735
  H      -3.212855      1.064348      2.135479
  H      -5.016647     -0.324682      2.910994
  H      -6.546466     -5.920174      5.652832
  H     -10.535163     -4.296353      5.385077
  H      -9.955712     -3.297357      3.162269
  H      -6.542529     -3.524463      1.561639
  H      -4.498090     -6.742197      7.322979
  H      -3.442204     -4.088721     10.549498
  H      -2.302751     -2.585291      8.932603
  H      -1.667549     -2.011233      6.617849
  N      -5.307668     -3.304205      5.627405
  H      -4.892905     -2.451690      6.014316
  H      -5.472330     -3.925023      6.431039
  H      -6.234846     -3.047816      5.282056
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.469697201379
  N      -2.686006     -3.524327      2.420024
  C      -2.099146     -4.524013      1.525333
  C      -2.035798     -5.853597      2.220665
  N      -3.339739     -6.087606      2.867907
  C      -4.366853     -6.406535      1.845001
  C      -5.725312     -6.217548      2.458637
  N      -5.680776     -5.034725      3.308354
  Mo     -4.012619     -4.071804      3.939641
  N      -3.373297     -5.356091      5.413301
  C      -2.730767     -6.639414      5.152954
  C      -3.257360     -7.190774      3.857582
  H      -2.930997     -7.348596      5.970469
  H      -1.631800     -6.506094      5.115804
  H      -4.267423     -7.591556      4.004979
  H      -2.618178     -7.995226      3.457731
  H      -6.487188     -6.086084      1.670215
  H      -6.042549     -7.100181      3.046014
  H      -4.236346     -5.724145      0.997875
  H      -4.220633     -7.438519      1.487098
  H      -1.097087     -4.230003      1.196939
  H      -2.709271     -4.582048      0.607490
  H      -1.260621     -5.845879      2.998076
  H      -1.819205     -6.667743      1.507941
  C      -2.196037     -2.246723      2.250107
  C      -0.859463     -2.008938      1.876672
  C      -0.366272     -0.731338      1.617247
  C       1.044281     -0.600561      1.281444
  O       1.855575     -1.522151      1.166496
  C       1.603415      0.802307      1.023525
  O       2.038529      1.246626      0.011273
  F       1.648179      1.534834      2.194120
  C      -1.244008      0.395004      1.671012
  C      -2.537428      0.210452      2.060813
  C      -3.045256     -1.081735      2.421389
  C      -4.318302     -1.180375      2.947020
  O      -4.811684     -2.249747      3.506531
  C      -6.967332     -4.788505      3.856798
  C      -7.292018     -5.340769      5.103472
  C      -8.545562     -5.107549      5.679763
  C      -8.882811     -5.548469      7.063870
  O      -9.931175     -6.108621      7.347835
  C      -7.912550     -5.090178      8.155131
  O      -6.929605     -4.406617      8.031824
  F      -8.371214     -5.423693      9.387539
  C      -9.518208     -4.384155      4.965147
  C      -9.201283     -3.832246      3.734987
  C      -7.924640     -4.005740      3.171943
  C      -7.579483     -3.349889      1.894048
  O      -8.353021     -2.655936      1.250634
  C      -3.431305     -5.009675      6.767871
  C      -4.066666     -5.835706      7.688827
  C      -4.169359     -5.482209      9.046102
  C      -4.928037     -6.279232     10.020070
  O      -4.733348     -6.208853     11.242367
  C      -6.025215     -7.174520      9.488695
  O      -6.476376     -7.259858      8.369584
  F      -6.562846     -7.935010     10.483535
  C      -3.492720     -4.319131      9.498124
  C      -2.849599     -3.496160      8.602082
  C      -2.849279     -3.778183      7.209553
  C      -2.322157     -2.843581      6.279771
  O      -2.544325     -2.850493      5.028181
  H      -0.138322     -2.823266      1.827049
  H      -0.881997      1.392666      1.422045
  H      -3.215016      1.061565      2.144496
  H      -4.997544     -0.318574      2.935861
  H      -6.541832     -5.927792      5.634730
  H     -10.501821     -4.231175      5.408831
  H      -9.926151     -3.231615      3.183709
  H      -6.535297     -3.518424      1.546044
  H      -4.534736     -6.751431      7.333847
  H      -3.525729     -4.077793     10.559686
  H      -2.371116     -2.577773      8.948524
  H      -1.698543     -2.016549      6.661592
  N      -5.308285     -3.289374      5.639731
  H      -4.868262     -2.443528      6.013512
  H      -5.498862     -3.896077      6.447400
  H      -6.218526     -3.009940      5.272534
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.472349384643
  N      -2.673239     -3.521873      2.440540
  C      -2.073977     -4.529185      1.561971
  C      -2.017698     -5.853776      2.267525
  N      -3.332065     -6.089216      2.890579
  C      -4.347032     -6.399508      1.853265
  C      -5.712139     -6.215272      2.454331
  N      -5.671626     -5.035694      3.304018
  Mo     -4.008512     -4.087973      3.954382
  N      -3.389619     -5.370090      5.435293
  C      -2.742548     -6.649543      5.175399
  C      -3.265799     -7.196125      3.877384
  H      -2.946694     -7.364137      5.988048
  H      -1.642881     -6.518077      5.146219
  H      -4.280249     -7.587750      4.019639
  H      -2.632939     -8.006980      3.479614
  H      -6.465868     -6.086826      1.656066
  H      -6.036695     -7.100814      3.035575
  H      -4.206866     -5.707101      1.015654
  H      -4.196153     -7.427316      1.483221
  H      -1.067211     -4.243492      1.239701
  H      -2.672580     -4.593481      0.636768
  H      -1.258911     -5.839031      3.061139
  H      -1.780709     -6.671121      1.564072
  C      -2.194140     -2.244931      2.255438
  C      -0.865376     -1.995802      1.850738
  C      -0.387962     -0.716821      1.576018
  C       1.016837     -0.578805      1.204152
  O       1.830758     -1.496493      1.081970
  C       1.557036      0.826756      0.914656
  O       1.961970      1.262408     -0.115379
  F       1.625656      1.573364      2.074606
  C      -1.268262      0.406640      1.647904
  C      -2.552308      0.213493      2.066198
  C      -3.042589     -1.081820      2.436680
  C      -4.310349     -1.184327      2.979739
  O      -4.796895     -2.245953      3.548767
  C      -6.959448     -4.774972      3.847723
  C      -7.303960     -5.319926      5.092797
  C      -8.562147     -5.075423      5.652044
  C      -8.935817     -5.525764      7.023448
  O     -10.007397     -6.061848      7.283284
  C      -7.986546     -5.092491      8.132869
  O      -6.988033     -4.422784      8.036160
  F      -8.481060     -5.410870      9.355735
  C      -9.518596     -4.338284      4.928193
  C      -9.181932     -3.784759      3.703276
  C      -7.901302     -3.976918      3.152985
  C      -7.540085     -3.325337      1.875726
  O      -8.300416     -2.621753      1.225551
  C      -3.439650     -5.025069      6.787781
  C      -4.065610     -5.857360      7.708939
  C      -4.150716     -5.516262      9.068073
  C      -4.897672     -6.323428     10.045288
  O      -4.708987     -6.243803     11.267890
  C      -5.984830     -7.233749      9.510650
  O      -6.448691     -7.302497      8.397192
  F      -6.524051     -7.993910     10.506812
  C      -3.472365     -4.355037      9.524812
  C      -2.836784     -3.524345      8.628089
  C      -2.847117     -3.800473      7.233690
  C      -2.313860     -2.862364      6.307132
  O      -2.522492     -2.865900      5.053936
  H      -0.137157     -2.803573      1.786702
  H      -0.915755      1.406374      1.391195
  H      -3.235765      1.059571      2.162853
  H      -4.987848     -0.319084      2.975257
  H      -6.564123     -5.912956      5.633555
  H     -10.505612     -4.176340      5.362976
  H      -9.893100     -3.171446      3.146645
  H      -6.495146     -3.508834      1.533672
  H      -4.541315     -6.769110      7.351308
  H      -3.499477     -4.121593     10.589016
  H      -2.353271     -2.607777      8.975211
  H      -1.691809     -2.037966      6.702260
  N      -5.310135     -3.302830      5.660671
  H      -4.850299     -2.465714      6.029622
  H      -5.527361     -3.905358      6.464996
  H      -6.204242     -3.000276      5.267126
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.474471237467
  N      -2.659448     -3.519794      2.458036
  C      -2.046351     -4.535614      1.596992
  C      -2.004499     -5.855274      2.313163
  N      -3.331577     -6.085886      2.910802
  C      -4.331956     -6.386374      1.855703
  C      -5.704812     -6.198641      2.440936
  N      -5.663423     -5.019413      3.294378
  Mo     -4.004841     -4.097097      3.963617
  N      -3.413376     -5.374015      5.451182
  C      -2.764847     -6.654747      5.195043
  C      -3.284940     -7.196966      3.894483
  H      -2.974456     -7.371783      6.004032
  H      -1.664532     -6.526763      5.173498
  H      -4.304260     -7.577198      4.032677
  H      -2.659638     -8.015291      3.499636
  H      -6.447636     -6.069779      1.632287
  H      -6.041221     -7.084068      3.016317
  H      -4.179968     -5.685314      1.027394
  H      -4.178906     -7.410503      1.475436
  H      -1.032765     -4.261878      1.286241
  H      -2.629624     -4.604528      0.662383
  H      -1.263212     -5.833728      3.122898
  H      -1.749099     -6.676875      1.620746
  C      -2.187831     -2.243370      2.257293
  C      -0.866112     -1.987353      1.825826
  C      -0.401692     -0.708543      1.534991
  C       0.998329     -0.569227      1.133674
  O       1.811532     -1.486077      1.008044
  C       1.522516      0.837096      0.817334
  O       1.899952      1.265232     -0.226963
  F       1.610514      1.595170      1.967468
  C      -1.281719      0.414394      1.617433
  C      -2.557503      0.217147      2.061020
  C      -3.033348     -1.078510      2.443570
  C      -4.296428     -1.181408      3.002712
  O      -4.773675     -2.236707      3.583671
  C      -6.955256     -4.751989      3.835033
  C      -7.316014     -5.307222      5.069988
  C      -8.576314     -5.058754      5.622562
  C      -8.970709     -5.534647      6.980019
  O     -10.054494     -6.062916      7.217220
  C      -8.020017     -5.164493      8.102952
  O      -7.012144     -4.502336      8.036829
  F      -8.519345     -5.518444      9.314948
  C      -9.520180     -4.302167      4.900648
  C      -9.167401     -3.735434      3.685789
  C      -7.884272     -3.936724      3.142448
  C      -7.511674     -3.276811      1.873028
  O      -8.261346     -2.557224      1.226368
  C      -3.455394     -5.028545      6.805940
  C      -4.080481     -5.861058      7.729256
  C      -4.159005     -5.522039      9.089161
  C      -4.899932     -6.324636     10.079267
  O      -4.717260     -6.214491     11.299896
  C      -5.968015     -7.275848      9.567834
  O      -6.412540     -7.408839      8.453151
  F      -6.448466     -8.060395     10.576324
  C      -3.477425     -4.362315      9.545519
  C      -2.838486     -3.533748      8.647745
  C      -2.851038     -3.811168      7.253924
  C      -2.299959     -2.879182      6.327373
  O      -2.493605     -2.884900      5.072169
  H      -0.131935     -2.788986      1.752237
  H      -0.935871      1.414119      1.351102
  H      -3.244336      1.059739      2.167255
  H      -4.970438     -0.312840      2.999396
  H      -6.585755     -5.914289      5.609222
  H     -10.509185     -4.137851      5.330667
  H      -9.867281     -3.106792      3.131797
  H      -6.466967     -3.468846      1.533012
  H      -4.563467     -6.767832      7.371647
  H      -3.503884     -4.130135     10.610248
  H      -2.347830     -2.620119      8.993337
  H      -1.673344     -2.062985      6.732653
  N      -5.309105     -3.315404      5.675143
  H      -4.829646     -2.492142      6.047918
  H      -5.554450     -3.918753      6.470323
  H      -6.184491     -2.985783      5.259725
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.476221468691
  N      -2.646903     -3.517756      2.475833
  C      -2.019973     -4.538262      1.627995
  C      -1.991937     -5.854838      2.350060
  N      -3.329701     -6.081598      2.927315
  C      -4.317597     -6.371594      1.856449
  C      -5.696208     -6.179043      2.428514
  N      -5.651830     -5.000529      3.289604
  Mo     -3.996832     -4.107668      3.975881
  N      -3.428684     -5.381310      5.463566
  C      -2.779890     -6.665186      5.208206
  C      -3.299251     -7.199653      3.904426
  H      -2.993663     -7.384490      6.013426
  H      -1.679420     -6.539778      5.191779
  H      -4.322969     -7.568869      4.039996
  H      -2.681996     -8.023277      3.508264
  H      -6.429373     -6.045323      1.612824
  H      -6.043256     -7.063003      2.998400
  H      -4.156965     -5.661581      1.037734
  H      -4.163191     -7.391366      1.466273
  H      -0.999958     -4.274279      1.331460
  H      -2.587935     -4.609220      0.684336
  H      -1.265178     -5.827517      3.172231
  H      -1.722102     -6.678963      1.666425
  C      -2.184090     -2.240334      2.261918
  C      -0.871206     -1.977490      1.803841
  C      -0.420781     -0.698077      1.497872
  C       0.972533     -0.557799      1.067233
  O       1.784417     -1.473596      0.934123
  C       1.480233      0.849138      0.728892
  O       1.827955      1.272748     -0.327233
  F       1.591956      1.613351      1.871731
  C      -1.300964      0.423268      1.591576
  C      -2.567168      0.221393      2.061535
  C      -3.027965     -1.074437      2.456314
  C      -4.283551     -1.178447      3.035670
  O      -4.745892     -2.232022      3.628789
  C      -6.950953     -4.734206      3.822222
  C      -7.324502     -5.299146      5.047607
  C      -8.586465     -5.047065      5.597147
  C      -8.988531     -5.535641      6.948396
  O     -10.085533     -6.043139      7.175319
  C      -8.037292     -5.201371      8.078606
  O      -7.018612     -4.553874      8.027208
  F      -8.532405     -5.585005      9.284715
  C      -9.520951     -4.278425      4.874450
  C      -9.155307     -3.704815      3.666841
  C      -7.869534     -3.909968      3.130472
  C      -7.487365     -3.246094      1.867685
  O      -8.229362     -2.516983      1.221566
  C      -3.460633     -5.037835      6.823167
  C      -4.091361     -5.868241      7.745640
  C      -4.171463     -5.528466      9.105613
  C      -4.920209     -6.320475     10.099793
  O      -4.765136     -6.174226     11.319712
  C      -5.948797     -7.322966      9.598688
  O      -6.385134     -7.496025      8.487229
  F      -6.452594     -8.055106     10.634970
  C      -3.487093     -4.371077      9.562995
  C      -2.836522     -3.549279      8.666864
  C      -2.844777     -3.828517      7.274197
  C      -2.272287     -2.905392      6.347985
  O      -2.455157     -2.911934      5.091746
  H      -0.131264     -2.771983      1.718935
  H      -0.963470      1.422867      1.315469
  H      -3.256476      1.060163      2.178997
  H      -4.955357     -0.308647      3.035864
  H      -6.600840     -5.914123      5.586683
  H     -10.511153     -4.111588      5.300071
  H      -9.846587     -3.067145      3.113172
  H      -6.444122     -3.446405      1.528959
  H      -4.585342     -6.767516      7.386388
  H      -3.519140     -4.137622     10.626986
  H      -2.339688     -2.639396      9.012533
  H      -1.639022     -2.099495      6.761549
  N      -5.297533     -3.339681      5.698647
  H      -4.800982     -2.533144      6.083809
  H      -5.565978     -3.949525      6.480302
  H      -6.155352     -2.982996      5.272567
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.477662192198
  N      -2.637942     -3.517078      2.497317
  C      -1.993328     -4.542793      1.667421
  C      -1.980671     -5.855542      2.396005
  N      -3.328994     -6.077905      2.951704
  C      -4.303615     -6.358176      1.865045
  C      -5.688444     -6.158750      2.421078
  N      -5.644461     -4.981356      3.288702
  Mo     -3.992923     -4.116233      3.994299
  N      -3.446149     -5.388355      5.484044
  C      -2.799829     -6.676029      5.230420
  C      -3.317260     -7.201817      3.922805
  H      -3.020851     -7.395254      6.033621
  H      -1.699256     -6.554344      5.219604
  H      -4.346485     -7.557822      4.052684
  H      -2.708296     -8.030832      3.525779
  H      -6.411000     -6.016659      1.598256
  H      -6.047275     -7.039668      2.986672
  H      -4.131459     -5.641923      1.054286
  H      -4.148018     -7.374999      1.469413
  H      -0.965970     -4.285349      1.392052
  H      -2.541043     -4.617605      0.712215
  H      -1.269646     -5.822071      3.231380
  H      -1.697881     -6.683550      1.722827
  C      -2.185928     -2.238867      2.268699
  C      -0.882052     -1.970145      1.787789
  C      -0.446123     -0.690484      1.462019
  C       0.939136     -0.547802      1.005150
  O       1.753137     -1.460311      0.867859
  C       1.431012      0.858551      0.642648
  O       1.745461      1.275707     -0.425763
  F       1.564016      1.633306      1.775579
  C      -1.329663      0.426648      1.560046
  C      -2.586197      0.220126      2.053792
  C      -3.032239     -1.074748      2.466094
  C      -4.277963     -1.178118      3.067301
  O      -4.723982     -2.229154      3.677188
  C      -6.949711     -4.708666      3.803720
  C      -7.340385     -5.280599      5.018825
  C      -8.607620     -5.026329      5.556508
  C      -9.022205     -5.528591      6.897643
  O     -10.131298     -6.015276      7.110475
  C      -8.069188     -5.235241      8.038202
  O      -7.044586     -4.596965      8.004470
  F      -8.562429     -5.660935      9.231164
  C      -9.528462     -4.246483      4.827905
  C      -9.144082     -3.666922      3.629514
  C      -7.853228     -3.875246      3.106483
  C      -7.453029     -3.209486      1.851521
  O      -8.181507     -2.468231      1.203373
  C      -3.462438     -5.046929      6.846983
  C      -4.093109     -5.876266      7.769738
  C      -4.156881     -5.543651      9.132842
  C      -4.906948     -6.329930     10.127877
  O      -4.776135     -6.158852     11.346936
  C      -5.922889     -7.348144      9.629917
  O      -6.336119     -7.552867      8.516212
  F      -6.417228     -8.078034     10.671865
  C      -3.461773     -4.392400      9.589037
  C      -2.809729     -3.574123      8.691350
  C      -2.828598     -3.848305      7.298484
  C      -2.243675     -2.930888      6.372833
  O      -2.422427     -2.934987      5.117569
  H      -0.136091     -2.757593      1.696364
  H      -1.003133      1.425758      1.270211
  H      -3.278733      1.055153      2.177189
  H      -4.950319     -0.309119      3.071601
  H      -6.626749     -5.904263      5.561102
  H     -10.522613     -4.077251      5.242837
  H      -9.824684     -3.021682      3.071583
  H      -6.408668     -3.416320      1.521766
  H      -4.602599     -6.767594      7.410157
  H      -3.485919     -4.162385     10.653744
  H      -2.300939     -2.670863      9.036793
  H      -1.599399     -2.135717      6.790539
  N      -5.298859     -3.359405      5.721651
  H      -4.789638     -2.571437      6.128348
  H      -5.593936     -3.976953      6.487277
  H      -6.139471     -2.975490      5.286389
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.478912421184
  N      -2.626036     -3.517564      2.517942
  C      -1.962658     -4.548863      1.708865
  C      -1.966877     -5.857393      2.443505
  N      -3.324835     -6.074409      2.978137
  C      -4.287528     -6.344321      1.876935
  C      -5.678068     -6.136431      2.416407
  N      -5.636444     -4.961357      3.290801
  Mo     -3.986187     -4.121910      4.015099
  N      -3.458725     -5.395047      5.507917
  C      -2.817594     -6.687345      5.256277
  C      -3.332109     -7.203429      3.943889
  H      -3.048975     -7.405058      6.057820
  H      -1.716675     -6.571309      5.251895
  H      -4.367005     -7.545643      4.066033
  H      -2.731107     -8.037493      3.545820
  H      -6.390355     -5.983281      1.587115
  H      -6.048860     -7.014357      2.978154
  H      -4.101769     -5.624007      1.072747
  H      -4.132368     -7.359826      1.478654
  H      -0.927666     -4.295883      1.459573
  H      -2.486877     -4.628082      0.740808
  H      -1.271591     -5.818990      3.291861
  H      -1.673924     -6.690335      1.781117
  C      -2.186970     -2.238348      2.271944
  C      -0.893184     -1.963453      1.768405
  C      -0.473813     -0.683994      1.417806
  C       0.901203     -0.536414      0.934255
  O       1.721092     -1.443150      0.794131
  C       1.374401      0.868298      0.541595
  O       1.665222      1.270050     -0.538900
  F       1.549998      1.652131      1.662595
  C      -1.364521      0.425968      1.516095
  C      -2.610430      0.214104      2.033683
  C      -3.039819     -1.078970      2.469234
  C      -4.273079     -1.180545      3.094922
  O      -4.701256     -2.227480      3.725510
  C      -6.945230     -4.678421      3.788156
  C      -7.355176     -5.259817      4.991701
  C      -8.626492     -4.998853      5.517995
  C      -9.058760     -5.521762      6.843697
  O     -10.181063     -5.983027      7.040454
  C      -8.092938     -5.304524      7.994673
  O      -7.058104     -4.684399      7.985926
  F      -8.598086     -5.769984      9.166288
  C      -9.528930     -4.199336      4.787928
  C      -9.123830     -3.610885      3.601353
  C      -7.829786     -3.826952      3.089298
  C      -7.406442     -3.153223      1.846785
  O      -8.118963     -2.397678      1.197346
  C      -3.465869     -5.054811      6.872544
  C      -4.099477     -5.882799      7.793252
  C      -4.158162     -5.554387      9.158725
  C      -4.910168     -6.337621     10.152386
  O      -4.797718     -6.150602     11.371159
  C      -5.889351     -7.395143      9.659013
  O      -6.279560     -7.636931      8.545372
  F      -6.375196     -8.117461     10.709754
  C      -3.457001     -4.406058      9.614115
  C      -2.800258     -3.591636      8.717102
  C      -2.820454     -3.862959      7.324010
  C      -2.219646     -2.952022      6.401506
  O      -2.389651     -2.954077      5.146934
  H      -0.140643     -2.743580      1.672617
  H      -1.052682      1.424440      1.208350
  H      -3.307698      1.044949      2.159082
  H      -4.948849     -0.314470      3.105172
  H      -6.655654     -5.899824      5.533127
  H     -10.526301     -4.024039      5.192596
  H      -9.790768     -2.951615      3.042966
  H      -6.363583     -3.374663      1.522022
  H      -4.615410     -6.770098      7.432616
  H      -3.478275     -4.176917     10.679110
  H      -2.283644     -2.693307      9.064340
  H      -1.565114     -2.166560      6.823569
  N      -5.297633     -3.376118      5.747314
  H      -4.780744     -2.607192      6.180579
  H      -5.615538     -4.003345      6.496203
  H      -6.125378     -2.967065      5.309243
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.480040314446
  N      -2.608674     -3.519547      2.540090
  C      -1.927633     -4.554430      1.750067
  C      -1.948583     -5.860251      2.487531
  N      -3.314346     -6.071602      3.003693
  C      -4.267713     -6.327709      1.890258
  C      -5.661997     -6.111477      2.415835
  N      -5.623130     -4.941007      3.298913
  Mo     -3.970956     -4.127219      4.041513
  N      -3.458113     -5.407512      5.533786
  C      -2.826009     -6.705060      5.279540
  C      -3.339527     -7.207488      3.961661
  H      -3.068322     -7.422281      6.077954
  H      -1.724550     -6.596940      5.279992
  H      -4.379760     -7.535971      4.075930
  H      -2.746966     -8.045437      3.559439
  H      -6.365269     -5.944580      1.581789
  H      -6.043912     -6.987775      2.972602
  H      -4.068031     -5.603299      1.093025
  H      -4.115608     -7.342284      1.488666
  H      -0.885552     -4.303998      1.529199
  H      -2.427629     -4.636022      0.769286
  H      -1.267190     -5.820301      3.347138
  H      -1.649075     -6.697303      1.833434
  C      -2.184152     -2.238810      2.275665
  C      -0.903301     -1.957520      1.745032
  C      -0.502999     -0.678549      1.367036
  C       0.857433     -0.523121      0.850744
  O       1.686855     -1.420637      0.705843
  C       1.308687      0.880037      0.426552
  O       1.534760      1.279060     -0.670222
  F       1.481374      1.690803      1.529341
  C      -1.402319      0.422510      1.469171
  C      -2.635014      0.204930      2.014734
  C      -3.045075     -1.086191      2.475875
  C      -4.262442     -1.186129      3.130234
  O      -4.670478     -2.229236      3.781748
  C      -6.935461     -4.649344      3.778081
  C      -7.369337     -5.239831      4.969493
  C      -8.647945     -4.972836      5.477882
  C      -9.106898     -5.514620      6.784788
  O     -10.243812     -5.945022      6.961896
  C      -8.146870     -5.351285      7.955949
  O      -7.104446     -4.746937      7.978517
  F      -8.668629     -5.863643      9.098193
  C      -9.529257     -4.155893      4.741945
  C      -9.099072     -3.557857      3.569902
  C      -7.799675     -3.780031      3.074608
  C      -7.348322     -3.097958      1.846791
  O      -8.037716     -2.318233      1.201161
  C      -3.457471     -5.071044      6.899985
  C      -4.098273     -5.896513      7.816773
  C      -4.156353     -5.572586      9.184548
  C      -4.919029     -6.349146     10.173199
  O      -4.833298     -6.142630     11.391693
  C      -5.880172     -7.425394      9.681492
  O      -6.248214     -7.694777      8.566987
  F      -6.377030     -8.131849     10.737642
  C      -3.446458     -4.429534      9.641224
  C      -2.781223     -3.619620      8.747155
  C      -2.800852     -3.885955      7.353009
  C      -2.184660     -2.980049      6.435909
  O      -2.348060     -2.976038      5.182225
  H      -0.145026     -2.730612      1.641229
  H      -1.108357      1.420409      1.141648
  H      -3.337186      1.031275      2.143451
  H      -4.943680     -0.324788      3.151099
  H      -6.685927     -5.895024      5.512877
  H     -10.531907     -3.975280      5.131148
  H      -9.750771     -2.885655      3.008540
  H      -6.300811     -3.322584      1.539052
  H      -4.621648     -6.777796      7.453461
  H      -3.466938     -4.200950     10.706514
  H      -2.256690     -2.727358      9.098693
  H      -1.519404     -2.205034      6.862520
  N      -5.285510     -3.398492      5.782069
  H      -4.766761     -2.649321      6.247234
  H      -5.620080     -4.040510      6.511546
  H      -6.105169     -2.966226      5.349801
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.481175649385
  N      -2.591785     -3.519326      2.564742
  C      -1.891172     -4.555333      1.793634
  C      -1.928318     -5.859938      2.531754
  N      -3.300891     -6.066363      3.029586
  C      -4.245164     -6.307002      1.904916
  C      -5.642456     -6.084930      2.417877
  N      -5.607889     -4.921170      3.310702
  Mo     -3.953807     -4.129088      4.072148
  N      -3.450978     -5.420426      5.561409
  C      -2.830228     -6.723024      5.301527
  C      -3.343166     -7.210027      3.977903
  H      -3.083248     -7.441511      6.094981
  H      -1.728112     -6.624326      5.306276
  H      -4.387915     -7.526490      4.084151
  H      -2.758139     -8.050684      3.570437
  H      -6.336866     -5.904751      1.579240
  H      -6.034355     -6.961941      2.967050
  H      -4.031336     -5.578472      1.115174
  H      -4.097075     -7.320603      1.498982
  H      -0.842653     -4.305547      1.603855
  H      -2.364528     -4.638250      0.799666
  H      -1.260289     -5.821039      3.401888
  H      -1.622746     -6.699684      1.883888
  C      -2.184535     -2.236537      2.280093
  C      -0.919023     -1.947219      1.719164
  C      -0.541542     -0.669112      1.312795
  C       0.801821     -0.504093      0.760417
  O       1.640435     -1.392108      0.606155
  C       1.224071      0.896444      0.298723
  O       1.431736      1.271706     -0.810285
  F       1.473061      1.712670      1.383256
  C      -1.451866      0.421306      1.420353
  C      -2.669315      0.196662      1.996145
  C      -3.055295     -1.092555      2.484075
  C      -4.254818     -1.193037      3.168924
  O      -4.640113     -2.232412      3.840300
  C      -6.924404     -4.622987      3.771498
  C      -7.386919     -5.223821      4.948121
  C      -8.673453     -4.949850      5.434750
  C      -9.164044     -5.507142      6.721343
  O     -10.315687     -5.902355      6.881462
  C      -8.213541     -5.393644      7.911922
  O      -7.162946     -4.807019      7.964551
  F      -8.750393     -5.951109      9.023415
  C      -9.531191     -4.114311      4.692428
  C      -9.072830     -3.505516      3.537242
  C      -7.766923     -3.734424      3.062806
  C      -7.284399     -3.041652      1.852805
  O      -7.952236     -2.245316      1.204962
  C      -3.444286     -5.089372      6.928987
  C      -4.092741     -5.912775      7.842069
  C      -4.149096     -5.595528      9.212118
  C      -4.923422     -6.365618     10.195374
  O      -4.865965     -6.138306     11.412700
  C      -5.878708     -7.447573      9.703086
  O      -6.224645     -7.738224      8.586617
  F      -6.395134     -8.138103     10.760680
  C      -3.429674     -4.459257      9.671918
  C      -2.756480     -3.652155      8.781690
  C      -2.776880     -3.911188      7.385654
  C      -2.149037     -3.007367      6.474959
  O      -2.308801     -2.993913      5.221870
  H      -0.154855     -2.712703      1.605023
  H      -1.179180      1.418363      1.071982
  H      -3.377910      1.017003      2.128529
  H      -4.943375     -0.338160      3.202999
  H      -6.721146     -5.893789      5.494852
  H     -10.539411     -3.927458      5.063977
  H      -9.707131     -2.819217      2.972875
  H      -6.235196     -3.277898      1.558848
  H      -4.624975     -6.786850      7.475553
  H      -3.448679     -4.232775     10.737823
  H      -2.224277     -2.766632      9.138790
  H      -1.474780     -2.242444      6.906734
  N      -5.272662     -3.425059      5.821204
  H      -4.758097     -2.695500      6.321394
  H      -5.618393     -4.086724      6.527623
  H      -6.087216     -2.972332      5.399891
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.482363742900
  N      -2.574002     -3.521216      2.590857
  C      -1.849141     -4.559940      1.845705
  C      -1.907592     -5.862983      2.585742
  N      -3.289225     -6.062859      3.058661
  C      -4.219694     -6.288395      1.919461
  C      -5.622252     -6.060723      2.415355
  N      -5.592816     -4.903858      3.316710
  Mo     -3.940277     -4.129304      4.100291
  N      -3.451391     -5.430005      5.590281
  C      -2.844867     -6.738694      5.328309
  C      -3.353745     -7.212120      3.998602
  H      -3.112278     -7.458588      6.115683
  H      -1.741792     -6.653319      5.341540
  H      -4.403140     -7.516282      4.094243
  H      -2.775553     -8.057159      3.590282
  H      -6.304357     -5.870621      1.568678
  H      -6.026411     -6.939521      2.953075
  H      -3.988123     -5.557056      1.137582
  H      -4.075125     -7.301085      1.509408
  H      -0.793866     -4.312698      1.692484
  H      -2.288479     -4.645423      0.836416
  H      -1.256774     -5.826066      3.468791
  H      -1.592613     -6.705392      1.945636
  C      -2.184062     -2.238019      2.282508
  C      -0.933491     -1.941848      1.691445
  C      -0.579607     -0.666413      1.256681
  C       0.747502     -0.493661      0.669642
  O       1.595041     -1.372609      0.511258
  C       1.140884      0.903398      0.173100
  O       1.302584      1.265244     -0.948387
  F       1.420807      1.738023      1.235721
  C      -1.499815      0.415195      1.367519
  C      -2.702622      0.185462      1.971621
  C      -3.063497     -1.100727      2.485577
  C      -4.247084     -1.200962      3.197809
  O      -4.612413     -2.234535      3.887775
  C      -6.911511     -4.593009      3.760480
  C      -7.404873     -5.207958      4.916452
  C      -8.692028     -4.917463      5.389483
  C      -9.210518     -5.491011      6.656150
  O     -10.376868     -5.844770      6.809726
  C      -8.246980     -5.476490      7.843566
  O      -7.180384     -4.921923      7.919195
  F      -8.800962     -6.060354      8.931554
  C      -9.521879     -4.049027      4.653040
  C      -9.035118     -3.427577      3.515779
  C      -7.727013     -3.674403      3.055748
  C      -7.212837     -2.966652      1.867312
  O      -7.858815     -2.151980      1.219838
  C      -3.443862     -5.102074      6.958412
  C      -4.099123     -5.923851      7.869398
  C      -4.152687     -5.613150      9.240849
  C      -4.930986     -6.381140     10.222351
  O      -4.889381     -6.140870     11.438317
  C      -5.856359     -7.490379      9.733597
  O      -6.175181     -7.809693      8.616927
  F      -6.384002     -8.168441     10.794411
  C      -3.427909     -4.481719      9.704608
  C      -2.748138     -3.676205      8.817801
  C      -2.767498     -3.930425      7.420221
  C      -2.128211     -3.028241      6.515810
  O      -2.281028     -3.006425      5.261884
  H      -0.163826     -2.700204      1.568200
  H      -1.246696      1.410000      0.998350
  H      -3.417994      0.999541      2.105950
  H      -4.940362     -0.350391      3.241995
  H      -6.760080     -5.901451      5.458996
  H     -10.530987     -3.847971      5.014617
  H      -9.647146     -2.717139      2.956843
  H      -6.169508     -3.229590      1.574820
  H      -4.638495     -6.792907      7.500205
  H      -3.445881     -4.258070     10.771132
  H      -2.209837     -2.796307      9.179433
  H      -1.448979     -2.272227      6.955371
  N      -5.270318     -3.446681      5.850626
  H      -4.760864     -2.734909      6.381238
  H      -5.628314     -4.125231      6.533702
  H      -6.076889     -2.975382      5.434575
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.483575814038
  N      -2.555110     -3.522229      2.618615
  C      -1.801892     -4.562111      1.902819
  C      -1.883692     -5.864854      2.642340
  N      -3.275007     -6.059589      3.086598
  C      -4.188624     -6.268886      1.930966
  C      -5.597967     -6.038116      2.408134
  N      -5.574616     -4.889988      3.318982
  Mo     -3.925983     -4.128872      4.127860
  N      -3.450290     -5.440656      5.618297
  C      -2.860196     -6.755376      5.354031
  C      -3.363026     -7.214354      4.017142
  H      -3.143779     -7.478560      6.133092
  H      -1.756126     -6.686333      5.378419
  H      -4.416511     -7.507642      4.100559
  H      -2.790471     -8.063678      3.609368
  H      -6.265885     -5.840243      1.551647
  H      -6.014622     -6.921039      2.929525
  H      -3.938291     -5.533626      1.158908
  H      -4.046344     -7.279487      1.514361
  H      -0.740560     -4.316906      1.791163
  H      -2.201347     -4.649728      0.877293
  H      -1.251709     -5.831662      3.538875
  H      -1.556322     -6.707839      2.008890
  C      -2.184175     -2.240123      2.283811
  C      -0.950968     -1.938313      1.657351
  C      -0.622620     -0.666252      1.195841
  C       0.686819     -0.487289      0.570489
  O       1.540504     -1.358576      0.404563
  C       1.049199      0.906303      0.042636
  O       1.162901      1.256845     -1.088640
  F       1.360575      1.755616      1.083703
  C      -1.550083      0.408778      1.314338
  C      -2.736447      0.175302      1.949448
  C      -3.070052     -1.107626      2.487127
  C      -4.237521     -1.208158      3.227012
  O      -4.584217     -2.236713      3.932187
  C      -6.894806     -4.566675      3.748723
  C      -7.418237     -5.196914      4.881123
  C      -8.702952     -4.888085      5.345763
  C      -9.249019     -5.477700      6.592570
  O     -10.429800     -5.785405      6.741582
  C      -8.282732     -5.550889      7.774662
  O      -7.200025     -5.030397      7.872173
  F      -8.849704     -6.162262      8.840654
  C      -9.505226     -3.984381      4.620305
  C      -8.991277     -3.349321      3.501620
  C      -7.682805     -3.616563      3.053139
  C      -7.140967     -2.895233      1.885109
  O      -7.754460     -2.037347      1.261601
  C      -3.445362     -5.116586      6.986901
  C      -4.107846     -5.937168      7.895960
  C      -4.160234     -5.632225      9.267867
  C      -4.943773     -6.396537     10.249434
  O      -4.910332     -6.147141     11.463711
  C      -5.843257     -7.528427      9.765746
  O      -6.137630     -7.872830      8.650229
  F      -6.382827     -8.193119     10.829810
  C      -3.431615     -4.505824      9.737855
  C      -2.745738     -3.700717      8.854976
  C      -2.763323     -3.950839      7.456330
  C      -2.114328     -3.048098      6.558831
  O      -2.259146     -3.017149      5.303444
  H      -0.177529     -2.690424      1.520285
  H      -1.315576      1.400616      0.925473
  H      -3.457917      0.982974      2.088854
  H      -4.932560     -0.359536      3.281117
  H      -6.794905     -5.916978      5.414170
  H     -10.513594     -3.768855      4.975492
  H      -9.580773     -2.613937      2.951133
  H      -6.095239     -3.164417      1.607641
  H      -4.654015     -6.801245      7.523373
  H      -3.450326     -4.285751     10.804993
  H      -2.202830     -2.825434      9.220635
  H      -1.433022     -2.300503      7.008697
  N      -5.271531     -3.470610      5.875781
  H      -4.768100     -2.774902      6.433341
  H      -5.640275     -4.166828      6.534152
  H      -6.069546     -2.983271      5.462015
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.484868149571
  N      -2.534178     -3.519136      2.651122
  C      -1.750502     -4.557118      1.964767
  C      -1.856448     -5.862101      2.698473
  N      -3.257176     -6.054074      3.112059
  C      -4.151983     -6.244043      1.939122
  C      -5.568916     -6.012682      2.397379
  N      -5.552042     -4.876592      3.320035
  Mo     -3.908358     -4.126346      4.158223
  N      -3.444058     -5.454608      5.645884
  C      -2.872801     -6.774797      5.376253
  C      -3.368586     -7.215720      4.030382
  H      -3.173758     -7.504188      6.143699
  H      -1.767891     -6.725280      5.413568
  H      -4.425588     -7.499462      4.100203
  H      -2.800880     -8.068508      3.622469
  H      -6.221284     -5.806973      1.530383
  H      -5.998070     -6.902345      2.896804
  H      -3.882856     -5.502294      1.179992
  H      -4.010876     -7.250614      1.511939
  H      -0.684419     -4.312605      1.898839
  H      -2.106175     -4.644373      0.923284
  H      -1.243534     -5.835664      3.608054
  H      -1.514584     -6.702371      2.068696
  C      -2.183297     -2.239932      2.288607
  C      -0.971576     -1.935605      1.618903
  C      -0.669690     -0.667139      1.133470
  C       0.618443     -0.485171      0.462182
  O       1.472765     -1.351845      0.280505
  C       0.948740      0.905419     -0.092130
  O       0.998921      1.251685     -1.229447
  F       1.283443      1.767606      0.929243
  C      -1.598693      0.405264      1.268314
  C      -2.765330      0.170656      1.939665
  C      -3.071107     -1.109176      2.497154
  C      -4.221120     -1.210024      3.266457
  O      -4.551696     -2.236395      3.981151
  C      -6.874294     -4.543349      3.737734
  C      -7.425736     -5.184067      4.848485
  C      -8.707456     -4.856163      5.306552
  C      -9.282360     -5.453930      6.536775
  O     -10.476125     -5.715299      6.678692
  C      -8.327996     -5.591429      7.719179
  O      -7.230058     -5.106033      7.839034
  F      -8.904641     -6.235529      8.762143
  C      -9.483710     -3.921991      4.589755
  C      -8.944340     -3.278487      3.487039
  C      -7.636249     -3.567026      3.050277
  C      -7.071537     -2.839291      1.897226
  O      -7.667000     -1.966654      1.275553
  C      -3.443563     -5.137656      7.015404
  C      -4.113170     -5.958416      7.921788
  C      -4.164987     -5.659887      9.293688
  C      -4.956115     -6.419453     10.275819
  O      -4.930253     -6.160798     11.487539
  C      -5.849088     -7.555801      9.793422
  O      -6.124724     -7.914980      8.678516
  F      -6.406988     -8.205104     10.858229
  C      -3.432975     -4.539740      9.773105
  C      -2.742148     -3.733049      8.895113
  C      -2.758863     -3.977802      7.495808
  C      -2.102510     -3.071224      6.606618
  O      -2.239932     -3.028564      5.349905
  H      -0.198668     -2.683911      1.459699
  H      -1.380910      1.393662      0.861521
  H      -3.490190      0.973028      2.090267
  H      -4.913300     -0.359832      3.332039
  H      -6.822571     -5.927416      5.372899
  H     -10.490842     -3.692382      4.939445
  H      -9.512640     -2.522782      2.942288
  H      -6.037199     -3.140340      1.611029
  H      -4.665882     -6.816761      7.544451
  H      -3.453362     -4.325354     10.841148
  H      -2.195564     -2.861786      9.264665
  H      -1.420835     -2.332409      7.069163
  N      -5.271719     -3.497491      5.901818
  H      -4.773509     -2.817570      6.483473
  H      -5.649451     -4.213404      6.533157
  H      -6.060996     -2.995891      5.488859
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.486259719813
  N      -2.513519     -3.513139      2.685680
  C      -1.699081     -4.548869      2.031286
  C      -1.829395     -5.856083      2.757960
  N      -3.239310     -6.045710      3.139180
  C      -4.113574     -6.216426      1.948625
  C      -5.537549     -5.982882      2.387091
  N      -5.528932     -4.858951      3.322901
  Mo     -3.890696     -4.122507      4.189949
  N      -3.440505     -5.466456      5.674552
  C      -2.889089     -6.793555      5.400131
  C      -3.375695     -7.214481      4.044163
  H      -3.210040     -7.526311      6.156421
  H      -1.784008     -6.764333      5.451382
  H      -4.436843     -7.485694      4.098385
  H      -2.813765     -8.070739      3.635306
  H      -6.174051     -5.765117      1.511146
  H      -5.979564     -6.877491      2.866263
  H      -3.826666     -5.466909      1.203775
  H      -3.971537     -7.218423      1.511102
  H      -0.630641     -4.302224      2.014344
  H      -2.008997     -4.635927      0.975305
  H      -1.237785     -5.834797      3.681519
  H      -1.472971     -6.694373      2.133540
  C      -2.183585     -2.237480      2.296102
  C      -0.996750     -1.934483      1.581146
  C      -0.720178     -0.669933      1.071117
  C       0.542066     -0.489709      0.349908
  O       1.392972     -1.354515      0.147012
  C       0.841961      0.896173     -0.231994
  O       0.834335      1.232913     -1.373037
  F       1.222216      1.766816      0.765143
  C      -1.647288      0.400645      1.225714
  C      -2.791539      0.167143      1.935594
  C      -3.072729     -1.108665      2.513189
  C      -4.203879     -1.207058      3.311708
  O      -4.519073     -2.233230      4.034420
  C      -6.853876     -4.517348      3.724453
  C      -7.429475     -5.166748      4.817049
  C      -8.711330     -4.825020      5.266200
  C      -9.309578     -5.429195      6.481409
  O     -10.512193     -5.653069      6.613570
  C      -8.367227     -5.629372      7.663512
  O      -7.259707     -5.173316      7.806909
  F      -8.960532     -6.303674      8.678557
  C      -9.463880     -3.867466      4.554072
  C      -8.901409     -3.218082      3.466634
  C      -7.592873     -3.521557      3.041321
  C      -7.007306     -2.791334      1.900688
  O      -7.581579     -1.898351      1.287502
  C      -3.442588     -5.157352      7.045284
  C      -4.117400     -5.979997      7.946979
  C      -4.168226     -5.689542      9.320174
  C      -4.964610     -6.449085     10.299479
  O      -4.952566     -6.182015     11.509048
  C      -5.853809     -7.587040      9.814048
  O      -6.110872     -7.958286      8.699275
  F      -6.430797     -8.222126     10.877347
  C      -3.433168     -4.574612      9.807906
  C      -2.738397     -3.766042      8.934999
  C      -2.754136     -4.003908      7.535031
  C      -2.088513     -3.095275      6.654402
  O      -2.218751     -3.042051      5.398026
  H      -0.228178     -2.680997      1.396908
  H      -1.446844      1.385146      0.800890
  H      -3.517173      0.966188      2.099096
  H      -4.892055     -0.354877      3.389663
  H      -6.843391     -5.926560      5.337450
  H     -10.470914     -3.626823      4.896423
  H      -9.451779     -2.447151      2.924896
  H      -5.977189     -3.108373      1.616937
  H      -4.674280     -6.833103      7.564556
  H      -3.454065     -4.366635     10.877092
  H      -2.187836     -2.899118      9.308942
  H      -1.404220     -2.365208      7.127266
  N      -5.271363     -3.520566      5.929049
  H      -4.777925     -2.857501      6.533639
  H      -5.659294     -4.252698      6.535335
  H      -6.052625     -3.005989      5.516978
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.487592217583
  N      -2.492556     -3.506478      2.720493
  C      -1.648161     -4.539111      2.098508
  C      -1.802268     -5.848996      2.816802
  N      -3.220638     -6.036858      3.165566
  C      -4.073882     -6.188718      1.958157
  C      -5.504663     -5.953379      2.377152
  N      -5.504726     -4.841493      3.325367
  Mo     -3.872498     -4.118136      4.221405
  N      -3.436018     -5.478293      5.702468
  C      -2.904356     -6.811728      5.422601
  C      -3.381297     -7.212527      4.056622
  H      -3.244924     -7.547871      6.167213
  H      -1.799631     -6.802863      5.487583
  H      -4.446125     -7.471541      4.095180
  H      -2.824795     -8.071927      3.646701
  H      -6.125319     -5.724243      1.492633
  H      -5.958717     -6.852812      2.835823
  H      -3.769924     -5.431610      1.227873
  H      -3.930260     -7.185913      1.510320
  H      -0.579627     -4.290196      2.130912
  H      -1.911639     -4.625383      1.029965
  H      -1.232061     -5.832978      3.753694
  H      -1.430951     -6.684854      2.197737
  C      -2.183792     -2.235304      2.304229
  C      -1.023575     -1.934751      1.544370
  C      -0.773141     -0.674510      1.010781
  C       0.461242     -0.497212      0.240074
  O       1.307311     -1.360865      0.015642
  C       0.729677      0.883408     -0.368227
  O       0.663829      1.210284     -1.509996
  F       1.154716      1.762250      0.602345
  C      -1.697122      0.394903      1.185262
  C      -2.817714      0.163377      1.933254
  C      -3.073936     -1.108059      2.530026
  C      -4.185856     -1.203677      3.357238
  O      -4.486171     -2.230015      4.087267
  C      -6.832119     -4.491514      3.710863
  C      -7.431079     -5.148163      4.785721
  C      -8.712562     -4.792127      5.226827
  C      -9.333379     -5.400465      6.428004
  O     -10.543354     -5.587448      6.550865
  C      -8.405399     -5.662310      7.608165
  O      -7.289316     -5.236456      7.774912
  F      -9.016216     -6.365984      8.593594
  C      -9.441556     -3.812348      4.519443
  C      -8.856777     -3.158755      3.446639
  C      -7.548430     -3.477626      3.032096
  C      -6.943352     -2.746904      1.902461
  O      -7.496339     -1.834044      1.298478
  C      -3.441090     -5.177478      7.074383
  C      -4.120923     -6.002370      7.971075
  C      -4.171021     -5.720198      9.345501
  C      -4.972800     -6.479968     10.321814
  O      -4.976282     -6.203464     11.528677
  C      -5.861005     -7.616756      9.832169
  O      -6.099983     -7.998625      8.717625
  F      -6.459699     -8.236015     10.892841
  C      -3.433366     -4.610454      9.842013
  C      -2.734939     -3.799622      8.974395
  C      -2.749604     -4.030445      7.573893
  C      -2.075180     -3.119376      6.702084
  O      -2.198290     -3.055386      5.446276
  H      -0.260873     -2.680008      1.334810
  H      -1.514264      1.375097      0.742833
  H      -3.543575      0.959314      2.109897
  H      -4.869219     -0.349013      3.446939
  H      -6.861754     -5.923459      5.302183
  H     -10.448028     -3.560377      4.855084
  H      -9.389486     -2.373644      2.907696
  H      -5.917838     -3.079732      1.620601
  H      -4.681538     -6.850227      7.583290
  H      -3.454998     -4.409223     10.912350
  H      -2.180745     -2.936859      9.352723
  H      -1.388687     -2.398006      7.185437
  N      -5.270665     -3.543808      5.955258
  H      -4.781997     -2.898573      6.582402
  H      -5.668673     -4.291982      6.535248
  H      -6.043642     -3.016031      5.544422
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.488699794478
  N      -2.474589     -3.499689      2.753101
  C      -1.603661     -4.527948      2.160197
  C      -1.777411     -5.840517      2.870554
  N      -3.202808     -6.027903      3.190338
  C      -4.036263     -6.163353      1.968102
  C      -5.473203     -5.926124      2.369188
  N      -5.481782     -4.824733      3.327734
  Mo     -3.856031     -4.113255      4.250898
  N      -3.430918     -5.488304      5.728463
  C      -2.917594     -6.827395      5.443461
  C      -3.384951     -7.209644      4.068282
  H      -3.276299     -7.566279      6.177001
  H      -1.813703     -6.837536      5.521135
  H      -4.452772     -7.457660      4.092510
  H      -2.833203     -8.071674      3.657307
  H      -6.079142     -5.687232      1.476991
  H      -5.937739     -6.829517      2.809295
  H      -3.717222     -5.399862      1.250938
  H      -3.890678     -7.156198      1.511469
  H      -0.537278     -4.274975      2.235900
  H      -1.826075     -4.613824      1.082308
  H      -1.226096     -5.828576      3.818583
  H      -1.392441     -6.673932      2.256537
  C      -2.187007     -2.234192      2.311115
  C      -1.050261     -1.937152      1.514509
  C      -0.824989     -0.682008      0.957930
  C       0.384325     -0.508171      0.145766
  O       1.227194     -1.370345     -0.093637
  C       0.621738      0.865670     -0.489335
  O       0.502057      1.179943     -1.629923
  F       1.086856      1.754681      0.452272
  C      -1.747534      0.385597      1.145534
  C      -2.846528      0.157088      1.926668
  C      -3.079027     -1.108929      2.542782
  C      -4.171880     -1.201225      3.397328
  O      -4.455871     -2.226966      4.136511
  C      -6.811047     -4.465617      3.697235
  C      -7.432216     -5.128768      4.754777
  C      -8.712744     -4.758278      5.189219
  C      -9.354708     -5.370358      6.376703
  O     -10.570826     -5.517231      6.492505
  C      -8.442297     -5.695190      7.552302
  O      -7.318967     -5.300103      7.742282
  F      -9.070720     -6.430490      8.504235
  C      -9.418341     -3.756951      4.487408
  C      -8.812186     -3.099921      3.429026
  C      -7.504773     -3.434163      3.023779
  C      -6.881369     -2.704068      1.904264
  O      -7.412476     -1.770949      1.311256
  C      -3.438277     -5.195386      7.101392
  C      -4.121434     -6.023209      7.993370
  C      -4.170353     -5.749152      9.369014
  C      -4.976726     -6.509733     10.342420
  O      -4.997869     -6.222287     11.545893
  C      -5.864258     -7.644915      9.848161
  O      -6.084442     -8.037948      8.734259
  F      -6.484573     -8.248161     10.905557
  C      -3.430941     -4.643735      9.873559
  C      -2.730390     -3.830104      9.010631
  C      -2.744708     -4.054104      7.609764
  C      -2.063082     -3.140466      6.745971
  O      -2.180387     -3.066492      5.491164
  H      -0.291328     -2.680935      1.287920
  H      -1.581370      1.360715      0.685631
  H      -3.573169      0.950025      2.112797
  H      -4.850436     -0.344175      3.497274
  H      -6.879463     -5.919229      5.266496
  H     -10.423751     -3.493581      4.817193
  H      -9.327627     -2.301216      2.893355
  H      -5.861015     -3.052652      1.623269
  H      -4.684580     -6.866568      7.600683
  H      -3.452809     -4.449128     10.944975
  H      -2.173183     -2.970886      9.392735
  H      -1.374650     -2.426893      7.238635
  N      -5.271268     -3.567031      5.979026
  H      -4.785469     -2.946109      6.632110
  H      -5.684018     -4.331120      6.527684
  H      -6.032580     -3.020214      5.571285
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.489488655951
  N      -2.461252     -3.496638      2.778171
  C      -1.570531     -4.521633      2.208656
  C      -1.758547     -5.835598      2.914599
  N      -3.189112     -6.022399      3.212106
  C      -4.007155     -6.146618      1.978913
  C      -5.448441     -5.906137      2.365933
  N      -5.463146     -4.810953      3.330311
  Mo     -3.842937     -4.111259      4.274586
  N      -3.425990     -5.496375      5.750329
  C      -2.927678     -6.840183      5.461490
  C      -3.388274     -7.208329      4.079918
  H      -3.300436     -7.580397      6.186753
  H      -1.824730     -6.865368      5.548215
  H      -4.458453     -7.446690      4.093882
  H      -2.841330     -8.072904      3.667814
  H      -6.042817     -5.660913      1.467649
  H      -5.921228     -6.811198      2.793587
  H      -3.676253     -5.380130      1.270401
  H      -3.860832     -7.137037      1.517384
  H      -0.507133     -4.265351      2.315881
  H      -1.762304     -4.608748      1.124942
  H      -1.221903     -5.825384      3.870912
  H      -1.363267     -6.668141      2.305969
  C      -2.193852     -2.236265      2.313418
  C      -1.072384     -1.938806      1.495227
  C      -0.871724     -0.689247      0.916802
  C       0.322001     -0.513793      0.081054
  O       1.171459     -1.369201     -0.158033
  C       0.530484      0.853280     -0.577780
  O       0.372813      1.152758     -1.717560
  F       1.015588      1.756433      0.339335
  C      -1.801242      0.371686      1.104278
  C      -2.884219      0.143665      1.908367
  C      -3.092535     -1.115857      2.544981
  C      -4.167309     -1.205236      3.424201
  O      -4.430599     -2.227143      4.177438
  C      -6.793045     -4.440209      3.684496
  C      -7.435892     -5.108469      4.725235
  C      -8.713708     -4.721854      5.154995
  C      -9.375325     -5.338118      6.328624
  O     -10.596086     -5.441092      6.443612
  C      -8.476350     -5.732805      7.492994
  O      -7.346210     -5.370206      7.704376
  F      -9.121123     -6.502935      8.406203
  C      -9.395528     -3.698777      4.460435
  C      -8.768982     -3.039290      3.415715
  C      -7.463654     -3.390236      3.017484
  C      -6.821918     -2.661265      1.908026
  O      -7.330011     -1.707878      1.326892
  C      -3.432839     -5.209145      7.124072
  C      -4.118396     -6.038681      8.013042
  C      -4.165005     -5.771156      9.389736
  C      -4.976525     -6.530160     10.360972
  O      -5.017187     -6.228714     11.560196
  C      -5.858437     -7.669203      9.865217
  O      -6.057165     -8.078535      8.753599
  F      -6.499585     -8.255304     10.919856
  C      -3.422978     -4.669562      9.899634
  C      -2.720739     -3.854454      9.039751
  C      -2.736134     -4.073008      7.638440
  C      -2.048727     -3.158294      6.780264
  O      -2.162290     -3.076616      5.526532
  H      -0.308860     -2.677014      1.266153
  H      -1.652335      1.341475      0.627487
  H      -3.615780      0.931486      2.096511
  H      -4.844483     -0.348261      3.531576
  H      -6.900418     -5.914861      5.230469
  H     -10.398916     -3.422725      4.785773
  H      -9.266881     -2.226530      2.884687
  H      -5.808332     -3.027811      1.625761
  H      -4.685050     -6.877765      7.617080
  H      -3.444187     -4.479695     10.971812
  H      -2.160123     -2.998595      9.424477
  H      -1.357816     -2.451461      7.279670
  N      -5.271081     -3.590085      5.999649
  H      -4.786118     -2.998834      6.680205
  H      -5.702324     -4.367300      6.514889
  H      -6.017802     -3.018860      5.598302
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.490151890279
  N      -2.453615     -3.490866      2.803251
  C      -1.545823     -4.510063      2.251920
  C      -1.743354     -5.826683      2.951534
  N      -3.177689     -6.015459      3.230770
  C      -3.982020     -6.131038      1.988306
  C      -5.427091     -5.887323      2.362284
  N      -5.448400     -4.797622      3.331278
  Mo     -3.834851     -4.106150      4.296488
  N      -3.421771     -5.500946      5.770338
  C      -2.937122     -6.848972      5.478006
  C      -3.389878     -7.204569      4.090243
  H      -3.323324     -7.590097      6.195199
  H      -1.835336     -6.888591      5.573919
  H      -4.461636     -7.435933      4.094680
  H      -2.845852     -8.070724      3.677602
  H      -6.010669     -5.636625      1.458424
  H      -5.907282     -6.793853      2.778432
  H      -3.641696     -5.362024      1.286922
  H      -3.834087     -7.119349      1.523039
  H      -0.486164     -4.246171      2.384401
  H      -1.713312     -4.597543      1.164264
  H      -1.217938     -5.819192      3.913977
  H      -1.339266     -6.656718      2.345352
  C      -2.205146     -2.236757      2.316883
  C      -1.094077     -1.943507      1.483982
  C      -0.912462     -0.700651      0.884177
  C       0.272362     -0.526380      0.034460
  O       1.126519     -1.377905     -0.200843
  C       0.458475      0.832711     -0.646804
  O       0.272846      1.116345     -1.786195
  F       0.961221      1.748589      0.247536
  C      -1.848371      0.354819      1.065467
  C      -2.919273      0.131053      1.887627
  C      -3.108849     -1.120180      2.545401
  C      -4.166967     -1.204757      3.445873
  O      -4.411699     -2.223051      4.211798
  C      -6.779204     -4.417595      3.670578
  C      -7.440062     -5.089675      4.697787
  C      -8.714691     -4.687348      5.125689
  C      -9.391131     -5.303310      6.290091
  O     -10.614551     -5.359002      6.409233
  C      -8.505073     -5.764060      7.439222
  O      -7.368340     -5.435672      7.667229
  F      -9.166376     -6.565433      8.313745
  C      -9.375137     -3.645560      4.437824
  C      -8.732424     -2.986907      3.403215
  C      -7.430025     -3.353035      3.008714
  C      -6.775689     -2.630533      1.902931
  O      -7.262987     -1.659804      1.332694
  C      -3.428418     -5.219744      7.144925
  C      -4.111099     -6.054153      8.031856
  C      -4.152926     -5.793760      9.409966
  C      -4.964063     -6.556493     10.379411
  O      -5.018290     -6.248013     11.575994
  C      -5.842791     -7.696186      9.878982
  O      -6.023192     -8.115751      8.768271
  F      -6.499550     -8.272058     10.929431
  C      -3.410997     -4.693650      9.924094
  C      -2.712718     -3.873866      9.066002
  C      -2.731726     -4.086302      7.664266
  C      -2.043321     -3.168196      6.810542
  O      -2.156062     -3.079849      5.558491
  H      -0.325820     -2.678545      1.260094
  H      -1.712708      1.317936      0.571496
  H      -3.654825      0.915600      2.073673
  H      -4.841782     -0.346908      3.557893
  H      -6.919335     -5.908782      5.197930
  H     -10.375613     -3.357071      4.761120
  H      -9.215679     -2.163245      2.875414
  H      -5.769668     -3.014536      1.616947
  H      -4.677474     -6.891803      7.633804
  H      -3.429326     -4.509810     10.997299
  H      -2.150713     -3.019461      9.452063
  H      -1.351183     -2.465185      7.314469
  N      -5.278478     -3.608067      6.015029
  H      -4.793091     -3.050963      6.723196
  H      -5.732222     -4.395954      6.493718
  H      -6.007258     -3.009980      5.619708
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.490603213345
  N      -2.446301     -3.491947      2.819341
  C      -1.527830     -4.509393      2.282443
  C      -1.733033     -5.826381      2.980858
  N      -3.170180     -6.014290      3.247079
  C      -3.965604     -6.125492      1.998605
  C      -5.412610     -5.876457      2.363429
  N      -5.436546     -4.787614      3.332949
  Mo     -3.827462     -4.107133      4.311559
  N      -3.418427     -5.505543      5.786152
  C      -2.943713     -6.856870      5.491977
  C      -3.393010     -7.204809      4.101356
  H      -3.338598     -7.597777      6.204599
  H      -1.842747     -6.905846      5.592642
  H      -4.466276     -7.429273      4.100660
  H      -2.853138     -8.073246      3.688043
  H      -5.988784     -5.623593      1.455393
  H      -5.898796     -6.781883      2.774919
  H      -3.617486     -5.357853      1.299666
  H      -3.818822     -7.114058      1.533510
  H      -0.470707     -4.243527      2.430228
  H      -1.679191     -4.598863      1.192567
  H      -1.216249     -5.819494      3.947959
  H      -1.323650     -6.656770      2.378703
  C      -2.214451     -2.241412      2.315999
  C      -1.107962     -1.943674      1.478806
  C      -0.947783     -0.707638      0.858853
  C       0.234531     -0.525897      0.007103
  O       1.105169     -1.364881     -0.212304
  C       0.397352      0.826182     -0.693648
  O       0.195782      1.092979     -1.834528
  F       0.896078      1.759832      0.184214
  C      -1.900145      0.335187      1.025114
  C      -2.963160      0.109633      1.857404
  C      -3.130080     -1.133064      2.536701
  C      -4.173605     -1.214840      3.455238
  O      -4.394957     -2.225212      4.238275
  C      -6.766127     -4.394072      3.659662
  C      -7.446207     -5.070828      4.670682
  C      -8.715322     -4.652036      5.098589
  C      -9.406680     -5.273202      6.250200
  O     -10.630549     -5.282268      6.381272
  C      -8.531068     -5.808397      7.375388
  O      -7.387867     -5.515466      7.618135
  F      -9.207778     -6.641576      8.206824
  C      -9.353295     -3.588738      4.422120
  C      -8.693931     -2.928108      3.399239
  C      -7.395195     -3.310632      3.006829
  C      -6.724824     -2.588810      1.910472
  O      -7.190626     -1.600844      1.351831
  C      -3.422738     -5.226835      7.161295
  C      -4.106095     -6.061857      8.047771
  C      -4.144213     -5.805715      9.426712
  C      -4.958314     -6.566005     10.395721
  O      -5.029367     -6.243564     11.587888
  C      -5.824152     -7.717701      9.899125
  O      -5.981287     -8.159000      8.793411
  F      -6.498624     -8.276932     10.947494
  C      -3.399969     -4.707795      9.942520
  C      -2.701652     -3.887344      9.085309
  C      -2.722966     -4.096443      7.682940
  C      -2.031334     -3.178449      6.831731
  O      -2.142749     -3.086091      5.580508
  H      -0.326578     -2.668738      1.268407
  H      -1.781469      1.291932      0.514636
  H      -3.708552      0.886610      2.035749
  H      -4.852332     -0.360484      3.569318
  H      -6.942447     -5.906450      5.160558
  H     -10.350023     -3.287033      4.744841
  H      -9.160789     -2.090278      2.879062
  H      -5.727588     -2.991538      1.619401
  H      -4.676143     -6.896531      7.648892
  H      -3.416495     -4.526438     11.016155
  H      -2.136855     -3.035263      9.472392
  H      -1.337032     -2.479608      7.338824
  N      -5.279423     -3.627398      6.029465
  H      -4.793581     -3.104136      6.762864
  H      -5.754526     -4.421860      6.475144
  H      -5.990459     -3.002076      5.643789
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.491059413818
  N      -2.443066     -3.487964      2.838999
  C      -1.515124     -4.501028      2.312435
  C      -1.725331     -5.820356      3.005562
  N      -3.164505     -6.009285      3.260391
  C      -3.950997     -6.116011      2.006133
  C      -5.399828     -5.861677      2.360933
  N      -5.427815     -4.774900      3.331836
  Mo     -3.824590     -4.102660      4.326770
  N      -3.416805     -5.506581      5.801189
  C      -2.952349     -6.861059      5.504513
  C      -3.396013     -7.200893      4.110139
  H      -3.357153     -7.601825      6.211501
  H      -1.852434     -6.920637      5.611390
  H      -4.470285     -7.420501      4.103342
  H      -2.858459     -8.070747      3.696767
  H      -5.967834     -5.605672      1.448616
  H      -5.892478     -6.766507      2.766118
  H      -3.595816     -5.348798      1.310193
  H      -3.804224     -7.104338      1.540670
  H      -0.460831     -4.229033      2.472660
  H      -1.653871     -4.590414      1.220932
  H      -1.215062     -5.817193      3.976111
  H      -1.311604     -6.648573      2.403429
  C      -2.225081     -2.241926      2.319870
  C      -1.120965     -1.946917      1.479743
  C      -0.975037     -0.718742      0.839891
  C       0.207177     -0.535886     -0.011991
  O       1.087777     -1.368096     -0.217288
  C       0.354527      0.807945     -0.731804
  O       0.140414      1.058541     -1.874095
  F       0.858617      1.754888      0.128628
  C      -1.938496      0.315535      0.990681
  C      -2.995700      0.094095      1.831951
  C      -3.147611     -1.138633      2.532442
  C      -4.178858     -1.215158      3.465050
  O      -4.383071     -2.219491      4.260599
  C      -6.757828     -4.374095      3.647083
  C      -7.451990     -5.054997      4.646320
  C      -8.716606     -4.622632      5.076234
  C      -9.417093     -5.242435      6.221904
  O     -10.639095     -5.205584      6.367907
  C      -8.552395     -5.841668      7.322309
  O      -7.402951     -5.584757      7.574160
  F      -9.245356     -6.699148      8.114904
  C      -9.337108     -3.543448      4.408380
  C      -8.667225     -2.884390      3.392150
  C      -7.371874     -3.278924      2.999487
  C      -6.694350     -2.564418      1.903225
  O      -7.144796     -1.565503      1.351443
  C      -3.420240     -5.231958      7.177131
  C      -4.098569     -6.071452      8.063929
  C      -4.129567     -5.820934      9.444274
  C      -4.938579     -6.586400     10.413659
  O      -5.015630     -6.261269     11.604774
  C      -5.795371     -7.744991      9.916681
  O      -5.934306     -8.198662      8.813424
  F      -6.481047     -8.296575     10.961652
  C      -3.386214     -4.722834      9.961219
  C      -2.694464     -3.897606      9.103916
  C      -2.720857     -4.102120      7.700985
  C      -2.030862     -3.180949      6.851958
  O      -2.143600     -3.084689      5.602156
  H      -0.330889     -2.667028      1.284758
  H      -1.831594      1.264389      0.463105
  H      -3.747513      0.866940      2.001232
  H      -4.858935     -0.362100      3.578958
  H      -6.960541     -5.901900      5.129061
  H     -10.329981     -3.230756      4.732487
  H      -9.123046     -2.037993      2.875937
  H      -5.705365     -2.982790      1.605868
  H      -4.668185     -6.906168      7.665194
  H      -3.398195     -4.546244     11.035714
  H      -2.129158     -3.045757      9.490829
  H      -1.335933     -2.483447      7.360619
  N      -5.289200     -3.638539      6.038901
  H      -4.802003     -3.153697      6.797229
  H      -5.790054     -4.436797      6.447991
  H      -5.978266     -2.984093      5.661571
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.491452640900
  N      -2.440397     -3.487151      2.855784
  C      -1.505021     -4.497395      2.338420
  C      -1.719703     -5.818238      3.028040
  N      -3.160730     -6.006709      3.272810
  C      -3.939831     -6.110191      2.013652
  C      -5.389949     -5.849021      2.358921
  N      -5.420496     -4.762908      3.330417
  Mo     -3.822527     -4.100944      4.339220
  N      -3.416059     -5.507621      5.814692
  C      -2.960959     -6.865070      5.516220
  C      -3.400696     -7.198590      4.119348
  H      -3.374265     -7.605086      6.218889
  H      -1.861984     -6.933518      5.627686
  H      -4.476046     -7.413041      4.107935
  H      -2.866158     -8.070362      3.706045
  H      -5.950332     -5.590326      1.442639
  H      -5.889435     -6.752020      2.759857
  H      -3.577366     -5.345055      1.319179
  H      -3.794331     -7.099229      1.549340
  H      -0.452961     -4.221350      2.507026
  H      -1.634278     -4.587386      1.245812
  H      -1.215463     -5.818504      4.001741
  H      -1.302912     -6.645239      2.426340
  C      -2.234542     -2.244128      2.323301
  C      -1.130436     -1.948463      1.484181
  C      -0.998961     -0.728545      0.824942
  C       0.185433     -0.541213     -0.022548
  O       1.079147     -1.363610     -0.210717
  C       0.315668      0.793002     -0.763299
  O       0.090402      1.024955     -1.907547
  F       0.819043      1.756636      0.078884
  C      -1.977118      0.294098      0.956941
  C      -3.030445      0.074680      1.803826
  C      -3.166513     -1.147553      2.525560
  C      -4.187356     -1.219547      3.469774
  O      -4.373137     -2.215930      4.279001
  C      -6.749929     -4.352915      3.635324
  C      -7.459190     -5.039833      4.619732
  C      -8.718399     -4.594608      5.052737
  C      -9.427455     -5.216426      6.190699
  O     -10.645236     -5.135006      6.356947
  C      -8.573345     -5.882372      7.260519
  O      -7.417990     -5.662316      7.519262
  F      -9.282622     -6.762045      8.013036
  C      -9.320675     -3.497415      4.397175
  C      -8.639578     -2.837049      3.389696
  C      -7.347613     -3.243226      2.996232
  C      -6.660408     -2.531194      1.904834
  O      -7.095771     -1.521637      1.360181
  C      -3.417964     -5.235275      7.191161
  C      -4.092494     -6.077300      8.079314
  C      -4.116084     -5.831187      9.460808
  C      -4.918930     -6.600729     10.432080
  O      -5.001762     -6.270644     11.621654
  C      -5.762223     -7.771377      9.939549
  O      -5.880071     -8.243311      8.841364
  F      -6.460424     -8.311789     10.981952
  C      -3.373230     -4.732601      9.977359
  C      -2.687220     -3.903934      9.119219
  C      -2.718193     -4.105458      7.715710
  C      -2.029669     -3.182113      6.867767
  O      -2.143994     -3.083340      5.618875
  H      -0.329022     -2.660856      1.307726
  H      -1.883269      1.234698      0.412287
  H      -3.790886      0.841572      1.961466
  H      -4.871745     -0.369805      3.581912
  H      -6.981474     -5.900539      5.091433
  H     -10.309252     -3.173827      4.723737
  H      -9.083204     -1.979818      2.880686
  H      -5.679230     -2.963952      1.601962
  H      -4.663098     -6.911779      7.681643
  H      -3.380746     -4.559268     11.052449
  H      -2.121412     -3.052124      9.505462
  H      -1.334346     -2.485292      7.377063
  N      -5.296540     -3.650367      6.048316
  H      -4.809475     -3.200127      6.827732
  H      -5.818471     -4.450721      6.425471
  H      -5.966256     -2.971040      5.680181
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.491852091791
  N      -2.441124     -3.485767      2.872738
  C      -1.498611     -4.492762      2.363637
  C      -1.717325     -5.815703      3.048338
  N      -3.160069     -6.003349      3.283157
  C      -3.931692     -6.103251      2.019145
  C      -5.382819     -5.834316      2.353929
  N      -5.416170     -4.749127      3.326495
  Mo     -3.823686     -4.098078      4.350508
  N      -3.416842     -5.507416      5.827075
  C      -2.972815     -6.868234      5.526241
  C      -3.408978     -7.195050      4.126896
  H      -3.395456     -7.606994      6.224448
  H      -1.874920     -6.946846      5.642047
  H      -4.485492     -7.403867      4.110905
  H      -2.877897     -8.069088      3.713792
  H      -5.934749     -5.572073      1.433533
  H      -5.890098     -6.735085      2.750164
  H      -3.561470     -5.340283      1.326331
  H      -3.787552     -7.093047      1.556083
  H      -0.448863     -4.211676      2.539382
  H      -1.619517     -4.582709      1.270061
  H      -1.218913     -5.821091      4.025003
  H      -1.298112     -6.640750      2.445614
  C      -2.244776     -2.245418      2.328503
  C      -1.139128     -1.951494      1.491655
  C      -1.017623     -0.739893      0.814524
  C       0.170337     -0.550414     -0.026920
  O       1.077676     -1.362763     -0.193595
  C       0.291346      0.776546     -0.782238
  O       0.060785      0.995121     -1.928242
  F       0.796950      1.750712      0.046551
  C      -2.007572      0.273225      0.928415
  C      -3.058687      0.057966      1.779263
  C      -3.183547     -1.153682      2.520660
  C      -4.196058     -1.220151      3.473735
  O      -4.366962     -2.209269      4.294343
  C      -6.746149     -4.333496      3.621848
  C      -7.467512     -5.025549      4.594126
  C      -8.722217     -4.569810      5.030612
  C      -9.437235     -5.190836      6.164149
  O     -10.649270     -5.069575      6.350832
  C      -8.595266     -5.917311      7.203320
  O      -7.435086     -5.733035      7.467686
  F      -9.321075     -6.816311      7.916228
  C      -9.309757     -3.458486      4.384925
  C      -8.620961     -2.798652      3.383039
  C      -7.331852     -3.213781      2.988162
  C      -6.640056     -2.507847      1.896270
  O      -7.065919     -1.493391      1.352862
  C      -3.415832     -5.237192      7.204109
  C      -4.083739     -6.082192      8.095426
  C      -4.096136     -5.840458      9.478199
  C      -4.887376     -6.616968     10.453394
  O      -4.967463     -6.287657     11.643581
  C      -5.717888     -7.798859      9.965766
  O      -5.816257     -8.286786      8.872389
  F      -6.426336     -8.330306     11.005589
  C      -3.354101     -4.740443      9.992493
  C      -2.677517     -3.907311      9.131742
  C      -2.716127     -4.106139      7.727822
  C      -2.032898     -3.179197      6.879506
  O      -2.151941     -3.078467      5.631677
  H      -0.328787     -2.658266      1.334046
  H      -1.923629      1.205385      0.367703
  H      -3.825864      0.820606      1.925011
  H      -4.883733     -0.372794      3.583265
  H      -7.000782     -5.896993      5.056623
  H     -10.294387     -3.125781      4.714382
  H      -9.055765     -1.934174      2.878497
  H      -5.665460     -2.952364      1.588907
  H      -4.655083     -6.917450      7.700552
  H      -3.354529     -4.570661     11.068231
  H      -2.111726     -3.054401      9.515632
  H      -1.337762     -2.481082      7.387408
  N      -5.307485     -3.658229      6.055495
  H      -4.821727     -3.236075      6.851098
  H      -5.845027     -4.460040      6.406387
  H      -5.961468     -2.960462      5.693861
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.492222571937
  N      -2.442758     -3.485757      2.889296
  C      -1.493368     -4.490053      2.388567
  C      -1.716521     -5.814821      3.068631
  N      -3.161122     -6.000659      3.292947
  C      -3.924764     -6.096705      2.023554
  C      -5.376907     -5.818868      2.346267
  N      -5.412959     -4.734983      3.320712
  Mo     -3.826523     -4.096365      4.360416
  N      -3.419773     -5.507053      5.838632
  C      -2.987555     -6.871492      5.535937
  C      -3.420232     -7.191790      4.134198
  H      -3.420150     -7.608338      6.229895
  H      -1.890915     -6.960518      5.656098
  H      -4.498042     -7.394027      4.113459
  H      -2.893232     -8.068599      3.721604
  H      -5.919279     -5.551949      1.421560
  H      -5.893149     -6.716818      2.737259
  H      -3.545498     -5.336477      1.332616
  H      -3.782419     -7.087515      1.562147
  H      -0.445855     -4.204709      2.570854
  H      -1.606242     -4.580035      1.294093
  H      -1.224508     -5.825524      4.048458
  H      -1.295171     -6.638200      2.465086
  C      -2.253514     -2.247214      2.335749
  C      -1.144893     -1.954077      1.503177
  C      -1.030760     -0.750140      0.810613
  C       0.162089     -0.557723     -0.022293
  O       1.076728     -1.364568     -0.176713
  C       0.268820      0.755979     -0.802532
  O       0.023353      0.953406     -1.949484
  F       0.780132      1.746948      0.002484
  C      -2.032001      0.253582      0.906332
  C      -3.082790      0.041794      1.758426
  C      -3.199109     -1.160090      2.517026
  C      -4.206120     -1.221448      3.475884
  O      -4.364347     -2.203218      4.306834
  C      -6.742787     -4.313346      3.607932
  C      -7.475199     -5.011927      4.566965
  C      -8.725733     -4.548395      5.007407
  C      -9.445892     -5.173119      6.134490
  O     -10.650586     -5.016028      6.343618
  C      -8.615775     -5.956930      7.140928
  O      -7.451904     -5.805968      7.409998
  F      -9.357263     -6.872582      7.815505
  C      -9.299682     -3.422481      4.374145
  C      -8.603510     -2.760227      3.379394
  C      -7.316921     -3.182551      2.982362
  C      -6.619454     -2.478062      1.893682
  O      -7.037812     -1.459482      1.351801
  C      -3.415607     -5.237400      7.215794
  C      -4.076018     -6.084938      8.111245
  C      -4.076178     -5.847015      9.495062
  C      -4.852231     -6.631963     10.475657
  O      -4.927696     -6.303519     11.666567
  C      -5.668257     -7.826779      9.995153
  O      -5.745671     -8.332865      8.908115
  F      -6.387130     -8.348238     11.032523
  C      -3.335772     -4.744476     10.005739
  C      -2.669687     -3.906943      9.141448
  C      -2.716236     -4.104175      7.737305
  C      -2.039265     -3.173645      6.887765
  O      -2.163591     -3.071948      5.640646
  H      -0.326200     -2.655149      1.364258
  H      -1.956203      1.177882      0.331461
  H      -3.856284      0.800364      1.892007
  H      -4.897540     -0.376682      3.581916
  H      -7.018801     -5.894388      5.018289
  H     -10.280607     -3.082334      4.707155
  H      -9.029742     -1.887441      2.881737
  H      -5.649242     -2.930610      1.583958
  H      -4.647416     -6.921969      7.720215
  H      -3.328318     -4.577576     11.081949
  H      -2.104491     -3.052251      9.522241
  H      -1.345090     -2.473014      7.393389
  N      -5.319321     -3.665231      6.061527
  H      -4.836334     -3.263154      6.869040
  H      -5.866313     -4.468860      6.392760
  H      -5.962501     -2.955472      5.704086
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.492572092697
  N      -2.447182     -3.486829      2.903785
  C      -1.491401     -4.488713      2.410889
  C      -1.718999     -5.815270      3.086158
  N      -3.165358     -5.998471      3.300572
  C      -3.921061     -6.090309      2.025844
  C      -5.373817     -5.802901      2.335844
  N      -5.412432     -4.720726      3.312640
  Mo     -3.831766     -4.094962      4.368580
  N      -3.424113     -5.506653      5.848424
  C      -3.005306     -6.875015      5.543713
  C      -3.435288     -7.188616      4.139709
  H      -3.448401     -7.609289      6.233616
  H      -1.910090     -6.975509      5.667686
  H      -4.514502     -7.383424      4.114484
  H      -2.913099     -8.068617      3.727629
  H      -5.906028     -5.530509      1.406862
  H      -5.899665     -6.697716      2.721145
  H      -3.532121     -5.333068      1.337015
  H      -3.780895     -7.082245      1.566217
  H      -0.446066     -4.199273      2.599301
  H      -1.596740     -4.578511      1.315595
  H      -1.232973     -5.831764      4.068858
  H      -1.296256     -6.637009      2.481303
  C      -2.262598     -2.249735      2.342814
  C      -1.150946     -1.958583      1.514033
  C      -1.041407     -0.761864      0.807829
  C       0.155128     -0.568977     -0.018676
  O       1.083755     -1.364442     -0.148421
  C       0.260777      0.740747     -0.805703
  O       0.013633      0.931745     -1.953522
  F       0.778849      1.734886     -0.008924
  C      -2.050595      0.235173      0.888567
  C      -3.101654      0.027725      1.741293
  C      -3.212880     -1.165507      2.514350
  C      -4.216334     -1.221453      3.476916
  O      -4.365730     -2.196836      4.316198
  C      -6.742768     -4.296015      3.593466
  C      -7.482720     -4.998968      4.543441
  C      -8.730435     -4.530107      4.986889
  C      -9.454420     -5.156690      6.109633
  O     -10.651869     -4.970937      6.337810
  C      -8.637277     -5.989532      7.086811
  O      -7.470953     -5.869140      7.360707
  F      -9.394257     -6.918123      7.725894
  C      -9.294809     -3.394117      4.362298
  C      -8.594379     -2.731361      3.371361
  C      -7.309753     -3.158771      2.972267
  C      -6.610542     -2.458461      1.882515
  O      -7.026617     -1.440736      1.336854
  C      -3.415353     -5.236455      7.225407
  C      -4.065891     -6.086191      8.126899
  C      -4.050993     -5.851061      9.511461
  C      -4.807788     -6.645409     10.499440
  O      -4.872150     -6.320727     11.692154
  C      -5.610972     -7.851815     10.027003
  O      -5.670055     -8.374025      8.946194
  F      -6.338148     -8.364407     11.062570
  C      -3.312325     -4.745013     10.016311
  C      -2.659261     -3.903212      9.146594
  C      -2.716195     -4.100062      7.742624
  C      -2.047730     -3.165888      6.890286
  O      -2.179309     -3.064115      5.643822
  H      -0.326587     -2.655997      1.390987
  H      -1.980405      1.152399      0.301596
  H      -3.879498      0.783760      1.864183
  H      -4.910338     -0.378309      3.579277
  H      -7.033286     -5.888614      4.987059
  H     -10.272865     -3.048489      4.698241
  H      -9.015263     -1.853779      2.877439
  H      -5.642814     -2.916161      1.572437
  H      -4.637116     -6.926005      7.741603
  H      -3.294872     -4.580221     11.092783
  H      -2.094771     -3.045894      9.522552
  H      -1.354603     -2.461560      7.391919
  N      -5.332147     -3.669076      6.066043
  H      -4.851813     -3.280732      6.881768
  H      -5.884681     -4.474514      6.383120
  H      -5.968024     -2.951858      5.710687
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.492894469851
  N      -2.451032     -3.488507      2.918619
  C      -1.488605     -4.488352      2.434222
  C      -1.721655     -5.816555      3.104828
  N      -3.169985     -5.996261      3.308377
  C      -3.916687     -6.083137      2.027604
  C      -5.370008     -5.785776      2.323608
  N      -5.411348     -4.706205      3.303767
  Mo     -3.837078     -4.094481      4.376947
  N      -3.429647     -5.507054      5.857955
  C      -3.025022     -6.879362      5.551137
  C      -3.452166     -7.185590      4.144627
  H      -3.479258     -7.610825      6.236670
  H      -1.931476     -6.991732      5.679087
  H      -4.532878     -7.371884      4.114372
  H      -2.935353     -8.068981      3.732885
  H      -5.891005     -5.506807      1.390261
  H      -5.906160     -6.677321      2.702130
  H      -3.516846     -5.329040      1.341659
  H      -3.778930     -7.076173      1.569632
  H      -0.445529     -4.195950      2.630033
  H      -1.585185     -4.577685      1.338023
  H      -1.242413     -5.838592      4.090722
  H      -1.297382     -6.637026      2.499280
  C      -2.269411     -2.252158      2.352670
  C      -1.154650     -1.961515      1.528042
  C      -1.048220     -0.770501      0.811546
  C       0.151914     -0.576130     -0.008323
  O       1.085210     -1.367780     -0.129175
  C       0.247838      0.721717     -0.815852
  O      -0.016914      0.896366     -1.962522
  F       0.779639      1.726638     -0.042254
  C      -2.064385      0.220507      0.879286
  C      -3.116441      0.015926      1.731317
  C      -3.224147     -1.170501      2.515378
  C      -4.226221     -1.222211      3.479593
  O      -4.369172     -2.191953      4.325768
  C      -6.741952     -4.278629      3.578994
  C      -7.488668     -4.985486      4.520460
  C      -8.734597     -4.513224      4.965290
  C      -9.463657     -5.143900      6.081736
  O     -10.654108     -4.934423      6.326241
  C      -8.661038     -6.022181      7.031118
  O      -7.493505     -5.930677      7.311281
  F      -9.434016     -6.961203      7.635256
  C      -9.290526     -3.368238      4.348839
  C      -8.585684     -2.704010      3.362262
  C      -7.302526     -3.135596      2.961988
  C      -6.600460     -2.437245      1.873171
  O      -7.015146     -1.420823      1.323626
  C      -3.415902     -5.235548      7.234445
  C      -4.056568     -6.086830      8.142279
  C      -4.026540     -5.854002      9.527232
  C      -4.763370     -6.657322     10.522936
  O      -4.814621     -6.336912     11.717514
  C      -5.553084     -7.875573     10.059402
  O      -5.593856     -8.413897      8.985484
  F      -6.287891     -8.379722     11.093324
  C      -3.289464     -4.744385     10.025769
  C      -2.649074     -3.898987      9.150336
  C      -2.716416     -4.096080      7.746737
  C      -2.056127     -3.158870      6.891363
  O      -2.194747     -3.057216      5.645286
  H      -0.325428     -2.655370      1.418273
  H      -1.998418      1.132105      0.282985
  H      -3.897969      0.769658      1.845103
  H      -4.922835     -0.380693      3.578235
  H      -7.045143     -5.881184      4.957302
  H     -10.266528     -3.018503      4.686592
  H      -9.001554     -1.821857      2.872157
  H      -5.633548     -2.897850      1.564845
  H      -4.627892     -6.929387      7.763045
  H      -3.261902     -4.581023     11.102281
  H      -2.085153     -3.039108      9.521276
  H      -1.364024     -2.450984      7.388906
  N      -5.343874     -3.672955      6.071359
  H      -4.866936     -3.293322      6.893187
  H      -5.898524     -4.480828      6.378039
  H      -5.975734     -2.951739      5.717155
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.493196009264
  N      -2.456965     -3.491644      2.931446
  C      -1.487695     -4.489156      2.455289
  C      -1.725456     -5.818904      3.121718
  N      -3.175584     -5.995468      3.315164
  C      -3.913236     -6.077753      2.028319
  C      -5.367068     -5.770706      2.310151
  N      -5.411297     -4.694486      3.294433
  Mo     -3.843592     -4.095893      4.384545
  N      -3.435256     -5.508944      5.866234
  C      -3.045009     -6.885080      5.557490
  C      -3.469657     -7.183956      4.148524
  H      -3.510265     -7.613456      6.238847
  H      -1.953268     -7.009258      5.689077
  H      -4.551792     -7.361553      4.113413
  H      -2.958283     -8.070628      3.736956
  H      -5.876587     -5.484498      1.372705
  H      -5.913497     -6.659057      2.681267
  H      -3.502404     -5.326951      1.345384
  H      -3.777727     -7.071941      1.572232
  H      -0.447014     -4.193590      2.658663
  H      -1.575535     -4.578050      1.358282
  H      -1.252439     -5.845542      4.110484
  H      -1.299641     -6.638221      2.515686
  C      -2.277399     -2.255708      2.362553
  C      -1.160132     -1.965086      1.541375
  C      -1.055949     -0.778693      0.816829
  C       0.146212     -0.583668      0.001108
  O       1.086846     -1.368661     -0.106863
  C       0.238377      0.707812     -0.816763
  O      -0.041219      0.875208     -1.961065
  F       0.789388      1.714628     -0.059641
  C      -2.077131      0.207895      0.874865
  C      -3.130284      0.005271      1.725833
  C      -3.235955     -1.176129      2.517810
  C      -4.238342     -1.224652      3.481975
  O      -4.377454     -2.189806      4.333601
  C      -6.741741     -4.263770      3.564794
  C      -7.494554     -4.972309      4.499726
  C      -8.739870     -4.497228      4.943167
  C      -9.475338     -5.131247      6.052810
  O     -10.658954     -4.900430      6.310469
  C      -8.688174     -6.047776      6.979241
  O      -7.520292     -5.983059      7.265216
  F      -9.477796     -6.991766      7.554026
  C      -9.288031     -3.345281      4.332114
  C      -8.578347     -2.680769      3.349410
  C      -7.296290     -3.116643      2.949788
  C      -6.589734     -2.420139      1.862907
  O      -7.003155     -1.405929      1.308061
  C      -3.415425     -5.235110      7.241861
  C      -4.044895     -6.087423      8.157101
  C      -3.999113     -5.855451      9.542039
  C      -4.713953     -6.667284     10.546802
  O      -4.750360     -6.350176     11.742801
  C      -5.493525     -7.895370     10.093635
  O      -5.518979     -8.449443      9.027200
  F      -6.234893     -8.389767     11.127164
  C      -3.263894     -4.741362     10.032616
  C      -2.637140     -3.893079      9.150299
  C      -2.715750     -4.091833      7.747510
  C      -2.064637     -3.152285      6.887901
  O      -2.211170     -3.051704      5.642124
  H      -0.327517     -2.656354      1.441401
  H      -2.014119      1.115199      0.271649
  H      -3.914514      0.757265      1.832509
  H      -4.937314     -0.384564      3.576673
  H      -7.056104     -5.872173      4.932732
  H     -10.262686     -2.991810      4.669864
  H      -8.989163     -1.794978      2.861576
  H      -5.622036     -2.882154      1.559337
  H      -4.615731     -6.933481      7.784988
  H      -3.225408     -4.578202     11.108831
  H      -2.074019     -3.030067      9.515103
  H      -1.373450     -2.440245      7.380165
  N      -5.354563     -3.677723      6.077342
  H      -4.880850     -3.301180      6.902484
  H      -5.907312     -4.488925      6.378340
  H      -5.986505     -2.956562      5.723324
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.493499288885
  N      -2.464320     -3.495461      2.942846
  C      -1.488204     -4.490296      2.474018
  C      -1.729779     -5.821868      3.136273
  N      -3.181456     -5.995617      3.320586
  C      -3.910533     -6.073412      2.028136
  C      -5.364728     -5.757805      2.296979
  N      -5.411910     -4.685730      3.286245
  Mo     -3.850231     -4.099377      4.392221
  N      -3.439402     -5.513237      5.873050
  C      -3.063673     -6.892885      5.561606
  C      -3.486743     -7.183732      4.150316
  H      -3.539482     -7.618328      6.238728
  H      -1.973776     -7.028712      5.695987
  H      -4.570252     -7.352445      4.110864
  H      -2.980980     -8.073310      3.738030
  H      -5.863304     -5.463799      1.356100
  H      -5.920716     -6.643346      2.660423
  H      -3.489478     -5.325578      1.348368
  H      -3.776946     -7.068596      1.573720
  H      -0.450004     -4.191639      2.684910
  H      -1.567573     -4.578177      1.376262
  H      -1.262352     -5.852561      4.127582
  H      -1.302536     -6.639958      2.529597
  C      -2.285378     -2.258769      2.374610
  C      -1.165718     -1.966534      1.557101
  C      -1.062046     -0.782211      0.829170
  C       0.141750     -0.585791      0.017095
  O       1.085814     -1.367549     -0.085493
  C       0.229719      0.699398     -0.810836
  O      -0.073088      0.861767     -1.950051
  F       0.809606      1.704779     -0.074237
  C      -2.086349      0.201614      0.881561
  C      -3.141114     -0.001180      1.730320
  C      -3.246765     -1.180648      2.525216
  C      -4.251630     -1.228207      3.487100
  O      -4.390307     -2.190648      4.341578
  C      -6.742715     -4.252840      3.551620
  C      -7.500942     -4.957537      4.485043
  C      -8.747902     -4.479331      4.920993
  C      -9.493320     -5.111267      6.024864
  O     -10.673473     -4.865906      6.283888
  C      -8.724809     -6.054687      6.940336
  O      -7.558799     -6.011559      7.237637
  F      -9.531873     -6.999860      7.489207
  C      -9.289989     -3.326283      4.306224
  C      -8.575348     -2.666629      3.324124
  C      -7.293294     -3.107233      2.930080
  C      -6.582291     -2.418286      1.841271
  O      -6.996234     -1.411235      1.273690
  C      -3.411436     -5.237009      7.247878
  C      -4.028595     -6.089901      8.171370
  C      -3.966658     -5.857490      9.555911
  C      -4.659959     -6.676078     10.569979
  O      -4.675385     -6.365340     11.768109
  C      -5.433903     -7.910583     10.126637
  O      -5.449564     -8.476473      9.066174
  F      -6.179532     -8.396508     11.160781
  C      -3.232491     -4.739090     10.037424
  C      -2.619693     -3.888822      9.147426
  C      -2.711086     -4.089856      7.745770
  C      -2.070648     -3.148522      6.880903
  O      -2.226804     -3.049631      5.635501
  H      -0.331011     -2.656081      1.462900
  H      -2.024486      1.107131      0.275512
  H      -3.926960      0.749722      1.832836
  H      -4.952502     -0.389254      3.578428
  H      -7.066356     -5.857412      4.921463
  H     -10.265015     -2.969351      4.639192
  H      -8.982266     -1.781540      2.831771
  H      -5.612040     -2.881040      1.547374
  H      -4.599096     -6.939723      7.807271
  H      -3.182541     -4.575141     11.113050
  H      -2.057115     -3.022585      9.505321
  H      -1.379831     -2.432071      7.366501
  N      -5.362038     -3.683707      6.085725
  H      -4.890613     -3.304703      6.911101
  H      -5.908939     -4.498892      6.386272
  H      -5.998174     -2.966459      5.731487
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.493784535424
  N      -2.473490     -3.501122      2.951296
  C      -1.490074     -4.493030      2.490436
  C      -1.734697     -5.825965      3.149854
  N      -3.187764     -5.997832      3.325664
  C      -3.908466     -6.072510      2.027683
  C      -5.363347     -5.749651      2.284187
  N      -5.413593     -4.682283      3.278838
  Mo     -3.858161     -4.105141      4.398585
  N      -3.444022     -5.518737      5.878680
  C      -3.081662     -6.901621      5.565593
  C      -3.503153     -7.185464      4.152153
  H      -3.567341     -7.624008      6.238986
  H      -1.993630     -7.048063      5.702782
  H      -4.587845     -7.345833      4.108647
  H      -3.002496     -8.077693      3.739356
  H      -5.851546     -5.447952      1.340341
  H      -5.927909     -6.632881      2.639768
  H      -3.477928     -5.327791      1.350666
  H      -3.776220     -7.068831      1.575479
  H      -0.454557     -4.191186      2.709370
  H      -1.560450     -4.580489      1.392023
  H      -1.272576     -5.858714      4.143580
  H      -1.305431     -6.643277      2.543616
  C      -2.294956     -2.263498      2.385358
  C      -1.172932     -1.967938      1.572056
  C      -1.069867     -0.784524      0.842789
  C       0.135715     -0.585250      0.034835
  O       1.084429     -1.362255     -0.061419
  C       0.221446      0.696416     -0.798378
  O      -0.106916      0.859109     -1.930499
  F       0.835190      1.695002     -0.081089
  C      -2.097261      0.196490      0.890570
  C      -3.154450     -0.008648      1.735615
  C      -3.260228     -1.187642      2.531150
  C      -4.269445     -1.235758      3.488912
  O      -4.409238     -2.195599      4.346074
  C      -6.743046     -4.243704      3.539533
  C      -7.507617     -4.942924      4.471274
  C      -8.756416     -4.461147      4.897473
  C      -9.513775     -5.092942      5.992855
  O     -10.690257     -4.832985      6.252487
  C      -8.762228     -6.057130      6.901426
  O      -7.598443     -6.031785      7.208717
  F      -9.585451     -6.998743      7.433021
  C      -9.291015     -3.306628      4.278738
  C      -8.569145     -2.651608      3.298789
  C      -7.287235     -3.098408      2.911871
  C      -6.567347     -2.414053      1.825758
  O      -6.978898     -1.411968      1.247696
  C      -3.406965     -5.239042      7.252323
  C      -4.010603     -6.092455      8.184441
  C      -3.932773     -5.858670      9.568214
  C      -4.603529     -6.683244     10.592346
  O      -4.600886     -6.374973     11.791182
  C      -5.375021     -7.922789     10.160668
  O      -5.382935     -8.502171      9.107523
  F      -6.125165     -8.397110     11.196684
  C      -3.200172     -4.735163     10.039693
  C      -2.601646     -3.883439      9.141515
  C      -2.706028     -4.087732      7.741312
  C      -2.076632     -3.145678      6.870236
  O      -2.242660     -3.049790      5.625030
  H      -0.336062     -2.655383      1.481699
  H      -2.036044      1.101449      0.283664
  H      -3.942374      0.740508      1.834588
  H      -4.972966     -0.398451      3.575590
  H      -7.078338     -5.843403      4.911475
  H     -10.266657     -2.945808      4.605491
  H      -8.970090     -1.765944      2.802670
  H      -5.593714     -2.876839      1.543763
  H      -4.579610     -6.946828      7.828865
  H      -3.138441     -4.569535     11.114417
  H      -2.039751     -3.013780      9.492001
  H      -1.386045     -2.424442      7.348223
  N      -5.369056     -3.691582      6.093935
  H      -4.899937     -3.306242      6.917733
  H      -5.907544     -4.511231      6.397409
  H      -6.012222     -2.980949      5.739139
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.494065666061
  N      -2.484301     -3.506965      2.955908
  C      -1.494219     -4.496271      2.502557
  C      -1.741651     -5.830531      3.159575
  N      -3.195857     -6.000455      3.328251
  C      -3.909294     -6.072556      2.025744
  C      -5.364820     -5.744494      2.272746
  N      -5.417958     -4.682258      3.273113
  Mo     -3.866901     -4.111583      4.403228
  N      -3.448511     -5.525152      5.881611
  C      -3.099417     -6.911072      5.566486
  C      -3.520326     -7.187840      4.151174
  H      -3.594362     -7.630519      6.236267
  H      -2.013249     -7.067962      5.705822
  H      -4.606135     -7.339939      4.104481
  H      -3.024883     -8.082426      3.737203
  H      -5.844441     -5.435378      1.326929
  H      -5.936159     -6.626274      2.620956
  H      -3.471100     -5.330333      1.351155
  H      -3.777890     -7.069843      1.575511
  H      -0.461344     -4.191945      2.729866
  H      -1.555532     -4.582915      1.403533
  H      -1.284108     -5.864491      4.155389
  H      -1.310728     -6.647414      2.553984
  C      -2.303807     -2.267448      2.396011
  C      -1.178480     -1.967203      1.588567
  C      -1.072981     -0.781535      0.863665
  C       0.136239     -0.577834      0.062689
  O       1.087215     -1.352495     -0.030920
  C       0.223148      0.703353     -0.770744
  O      -0.134376      0.873197     -1.893089
  F       0.877385      1.688412     -0.071911
  C      -2.101359      0.198706      0.910104
  C      -3.162526     -0.010965      1.749019
  C      -3.271437     -1.192849      2.539697
  C      -4.287649     -1.243541      3.490598
  O      -4.432989     -2.202441      4.347955
  C      -6.747141     -4.240234      3.529085
  C      -7.516038     -4.927108      4.466472
  C      -8.769219     -4.442026      4.876472
  C      -9.540839     -5.066093      5.966523
  O     -10.718706     -4.800554      6.211935
  C      -8.807391     -6.035329      6.884706
  O      -7.647569     -6.019836      7.206830
  F      -9.645291     -6.969860      7.406761
  C      -9.299948     -3.294597      4.241612
  C      -8.572501     -2.651289      3.258115
  C      -7.289381     -3.103817      2.883587
  C      -6.564004     -2.433122      1.792110
  O      -6.977086     -1.443588      1.193829
  C      -3.399691     -5.242302      7.254455
  C      -3.988300     -6.096234      8.195842
  C      -3.892712     -5.860932      9.578649
  C      -4.540999     -6.689807     10.613220
  O      -4.513564     -6.387270     11.813243
  C      -5.313221     -7.932155     10.193129
  O      -5.320152     -8.520375      9.144938
  F      -6.062659     -8.398192     11.233339
  C      -3.160107     -4.733158     10.039271
  C      -2.576829     -3.880353      9.132404
  C      -2.696969     -4.087532      7.733990
  C      -2.080087     -3.145570      6.855893
  O      -2.257758     -3.053698      5.611167
  H      -0.340706     -2.653656      1.498795
  H      -2.037925      1.106043      0.307096
  H      -3.951396      0.737311      1.846929
  H      -4.992796     -0.407062      3.572703
  H      -7.089612     -5.822339      4.919673
  H     -10.278228     -2.930843      4.556875
  H      -8.970543     -1.771907      2.748741
  H      -5.585701     -2.895157      1.525858
  H      -4.556902     -6.954722      7.849518
  H      -3.085063     -4.565819     11.112860
  H      -2.014553     -3.007779      9.474858
  H      -1.388570     -2.419756      7.324666
  N      -5.373136     -3.697776      6.102664
  H      -4.904436     -3.303036      6.922303
  H      -5.902120     -4.520850      6.413184
  H      -6.024959     -2.995274      5.747593
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.494319462372
  N      -2.496624     -3.514721      2.956155
  C      -1.499588     -4.501493      2.511939
  C      -1.749506     -5.836192      3.168618
  N      -3.204686     -6.005003      3.330956
  C      -3.911372     -6.076398      2.024178
  C      -5.368139     -5.745243      2.262858
  N      -5.424421     -4.688824      3.269233
  Mo     -3.877398     -4.118967      4.405563
  N      -3.454583     -5.530878      5.883417
  C      -3.116962     -6.919710      5.568396
  C      -3.536722     -7.191651      4.151478
  H      -3.620511     -7.635925      6.235294
  H      -2.032670     -7.085704      5.710621
  H      -4.623359     -7.336740      4.101917
  H      -3.045485     -8.088411      3.737292
  H      -5.840330     -5.429220      1.315617
  H      -5.944577     -6.626639      2.603380
  H      -3.466817     -5.336633      1.351302
  H      -3.780002     -7.074791      1.576495
  H      -0.469627     -4.194657      2.748776
  H      -1.550629     -4.588444      1.412416
  H      -1.296215     -5.868763      4.166420
  H      -1.316371     -6.653568      2.565367
  C      -2.314131     -2.273880      2.402644
  C      -1.184835     -1.967591      1.602711
  C      -1.077124     -0.779094      0.883205
  C       0.138074     -0.568087      0.093445
  O       1.093582     -1.337960      0.006348
  C       0.228179      0.714965     -0.736199
  O      -0.156218      0.895937     -1.848015
  F       0.920157      1.683582     -0.052496
  C      -2.107705      0.199208      0.926591
  C      -3.174536     -0.017090      1.756679
  C      -3.286246     -1.202242      2.541850
  C      -4.311438     -1.256453      3.483771
  O      -4.463505     -2.213138      4.342746
  C      -6.751102     -4.238704      3.520436
  C      -7.525867     -4.912707      4.461744
  C      -8.782566     -4.423530      4.855168
  C      -9.569491     -5.043061      5.936952
  O     -10.748856     -4.773294      6.167824
  C      -8.850710     -6.012010      6.867605
  O      -7.694327     -6.002290      7.201621
  F      -9.700919     -6.935597      7.389870
  C      -9.307047     -3.281205      4.206506
  C      -8.571129     -2.647598      3.222667
  C      -7.287331     -3.107322      2.860972
  C      -6.550676     -2.443554      1.772090
  O      -6.960570     -1.461220      1.160115
  C      -3.393598     -5.243827      7.254911
  C      -3.965747     -6.099062      8.205111
  C      -3.852748     -5.862448      9.586642
  C      -4.477081     -6.696263     10.631456
  O      -4.431592     -6.394685     11.831215
  C      -5.249208     -7.942223     10.223769
  O      -5.255179     -8.540310      9.181332
  F      -5.997288     -8.399674     11.268821
  C      -3.121596     -4.729342     10.036348
  C      -2.554353     -3.874903      9.121068
  C      -2.689880     -4.085222      7.724583
  C      -2.085448     -3.144241      6.838964
  O      -2.274205     -3.058101      5.594475
  H      -0.345254     -2.652059      1.513752
  H      -2.041753      1.109428      0.328468
  H      -3.965741      0.728948      1.852080
  H      -5.019546     -0.421692      3.558386
  H      -7.104703     -5.804685      4.926024
  H     -10.287521     -2.913763      4.510181
  H      -8.963127     -1.771326      2.703518
  H      -5.567203     -2.903661      1.522483
  H      -4.532480     -6.962296      7.867738
  H      -3.033134     -4.560162     11.108567
  H      -1.992311     -2.999208      9.455664
  H      -1.393399     -2.413198      7.297894
  N      -5.377541     -3.703962      6.109524
  H      -4.909252     -3.299145      6.924559
  H      -5.897420     -4.529663      6.428148
  H      -6.038374     -3.009657      5.754809
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.494542313367
  N      -2.509024     -3.520985      2.952792
  C      -1.506164     -4.505957      2.517515
  C      -1.758758     -5.840986      3.174208
  N      -3.214590     -6.008685      3.331965
  C      -3.916245     -6.079830      2.022346
  C      -5.374308     -5.748688      2.256656
  N      -5.433506     -4.698485      3.269119
  Mo     -3.887878     -4.124757      4.406652
  N      -3.460652     -5.535858      5.883454
  C      -3.133514     -6.927337      5.568243
  C      -3.552420     -7.194901      4.149941
  H      -3.644990     -7.640802      6.232053
  H      -2.051091     -7.101939      5.713459
  H      -4.639704     -7.334108      4.098378
  H      -3.064784     -8.093299      3.735168
  H      -5.841743     -5.426477      1.309152
  H      -5.953197     -6.631273      2.589796
  H      -3.468223     -5.341126      1.350810
  H      -3.783983     -7.078836      1.576344
  H      -0.479100     -4.197572      2.764922
  H      -1.546372     -4.592829      1.417546
  H      -1.308745     -5.871386      4.173574
  H      -1.323912     -6.659314      2.573546
  C      -2.322661     -2.278517      2.407861
  C      -1.188790     -1.965745      1.616584
  C      -1.076823     -0.772020      0.906797
  C       0.146171     -0.552651      0.131093
  O       1.103888     -1.320295      0.047746
  C       0.242925      0.735517     -0.689347
  O      -0.169141      0.934481     -1.788398
  F       0.976139      1.681243     -0.018635
  C      -2.107982      0.205898      0.949728
  C      -3.181524     -0.018455      1.769266
  C      -3.297956     -1.209199      2.545009
  C      -4.333859     -1.268567      3.475880
  O      -4.496320     -2.224133      4.334835
  C      -6.758825     -4.241761      3.513637
  C      -7.537406     -4.895640      4.466097
  C      -8.799500     -4.402821      4.837611
  C      -9.602188     -5.010135      5.915378
  O     -10.786415     -4.742360      6.120721
  C      -8.897830     -5.963542      6.872907
  O      -7.744667     -5.954670      7.217712
  F      -9.759122     -6.870013      7.407203
  C      -9.321245     -3.274580      4.163332
  C      -8.579227     -2.658668      3.172609
  C      -7.293678     -3.124986      2.828056
  C      -6.551573     -2.479483      1.731038
  O      -6.962647     -1.512336      1.096229
  C      -3.385578     -5.246195      7.254165
  C      -3.940537     -6.103886      8.212212
  C      -3.809211     -5.867670      9.592545
  C      -4.411162     -6.705697     10.646515
  O      -4.345512     -6.407048     11.846213
  C      -5.182824     -7.955201     10.250099
  O      -5.193222     -8.558131      9.210546
  F      -5.922002     -8.410661     11.302561
  C      -3.078427     -4.730427     10.032454
  C      -2.527935     -3.873297      9.109836
  C      -2.680463     -4.084710      7.715269
  C      -2.089139     -3.144487      6.822672
  O      -2.289412     -3.064458      5.578729
  H      -0.348409     -2.649141      1.525936
  H      -2.037673      1.120912      0.359785
  H      -3.974494      0.725790      1.863721
  H      -5.043943     -0.434749      3.542480
  H      -7.119059     -5.778142      4.950445
  H     -10.305585     -2.904570      4.450793
  H      -8.968789     -1.793308      2.633800
  H      -5.563392     -2.938277      1.498421
  H      -4.506791     -6.970469      7.882870
  H      -2.975949     -4.560705     11.103315
  H      -1.965531     -2.995180      9.437317
  H      -1.396068     -2.408543      7.271424
  N      -5.378489     -3.706827      6.117012
  H      -4.908088     -3.293653      6.926757
  H      -5.892111     -4.532832      6.444340
  H      -6.046658     -3.018483      5.764205
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.494716120169
  N      -2.519464     -3.526206      2.950293
  C      -1.510323     -4.508928      2.525601
  C      -1.765238     -5.843903      3.183300
  N      -3.221469     -6.011747      3.336492
  C      -3.918019     -6.083159      2.024043
  C      -5.377797     -5.754734      2.254426
  N      -5.440855     -4.711657      3.273189
  Mo     -3.897569     -4.128543      4.409546
  N      -3.466947     -5.538811      5.886451
  C      -3.147255     -6.932469      5.572164
  C      -3.563268     -7.197648      4.152366
  H      -3.665887     -7.643928      6.232530
  H      -2.066680     -7.113791      5.722052
  H      -4.650744     -7.333692      4.098353
  H      -3.077041     -8.096944      3.738063
  H      -5.841306     -5.427115      1.306876
  H      -5.957369     -6.640120      2.578743
  H      -3.467930     -5.344234      1.354255
  H      -3.783368     -7.082213      1.578844
  H      -0.486759     -4.198173      2.785244
  H      -1.538039     -4.596523      1.425346
  H      -1.318430     -5.870730      4.184208
  H      -1.327834     -6.663526      2.586340
  C      -2.332013     -2.283820      2.409924
  C      -1.195008     -1.965247      1.625611
  C      -1.082851     -0.768672      0.920838
  C       0.146436     -0.541448      0.156776
  O       1.106906     -1.306186      0.078178
  C       0.247431      0.750526     -0.656734
  O      -0.197006      0.967448     -1.740004
  F       1.027075      1.671414     -0.006338
  C      -2.117161      0.206221      0.960715
  C      -3.196407     -0.025999      1.770985
  C      -3.313621     -1.219809      2.541710
  C      -4.359012     -1.284380      3.462527
  O      -4.528984     -2.236261      4.324865
  C      -6.763133     -4.243482      3.507938
  C      -7.549795     -4.880491      4.465038
  C      -8.814450     -4.381209      4.818141
  C      -9.633509     -4.979788      5.889050
  O     -10.822625     -4.715684      6.068938
  C      -8.943482     -5.921000      6.869353
  O      -7.793480     -5.913753      7.224899
  F      -9.815415     -6.812060      7.411756
  C      -9.328070     -3.260887      4.125388
  C      -8.575504     -2.657800      3.134233
  C      -7.289085     -3.132303      2.805811
  C      -6.534076     -2.494195      1.712460
  O      -6.938878     -1.532250      1.066156
  C      -3.379556     -5.247683      7.256162
  C      -3.918484     -6.109210      8.219677
  C      -3.771786     -5.875014      9.598756
  C      -4.354584     -6.718867     10.658094
  O      -4.282765     -6.419394     11.857399
  C      -5.116407     -7.976015     10.267407
  O      -5.124644     -8.581097      9.229087
  F      -5.847864     -8.436263     11.323495
  C      -3.043407     -4.733431     10.031891
  C      -2.508497     -3.872074      9.104313
  C      -2.674820     -4.083202      7.711049
  C      -2.094867     -3.142737      6.813175
  O      -2.303946     -3.068416      5.569517
  H      -0.352369     -2.646112      1.535009
  H      -2.045832      1.123606      0.375006
  H      -3.993487      0.714247      1.861599
  H      -5.073121     -0.453184      3.518580
  H      -7.139242     -5.759234      4.962231
  H     -10.314581     -2.886177      4.398731
  H      -8.957424     -1.796655      2.583468
  H      -5.541595     -2.951484      1.495577
  H      -4.483943     -6.978465      7.896196
  H      -2.929410     -4.564239     11.101626
  H      -1.947073     -2.991548      9.426793
  H      -1.402354     -2.401670      7.253742
  N      -5.380052     -3.710438      6.124979
  H      -4.908076     -3.295758      6.933181
  H      -5.892768     -4.535693      6.455191
  H      -6.051355     -3.022796      5.776158
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.494864498708
  N      -2.527802     -3.526449      2.950609
  C      -1.513578     -4.507276      2.535085
  C      -1.770399     -5.842823      3.192324
  N      -3.226762     -6.011677      3.341359
  C      -3.918765     -6.082765      2.026744
  C      -5.379974     -5.759049      2.254940
  N      -5.447212     -4.722330      3.279051
  Mo     -3.906368     -4.128954      4.414402
  N      -3.473901     -5.540761      5.891004
  C      -3.159230     -6.935820      5.575826
  C      -3.570986     -7.198171      4.154216
  H      -3.684111     -7.646801      6.231681
  H      -2.080379     -7.122473      5.731041
  H      -4.658389     -7.333137      4.097306
  H      -3.084533     -8.097325      3.739997
  H      -5.841177     -5.427152      1.307768
  H      -5.958729     -6.648019      2.570920
  H      -3.468865     -5.341580      1.359362
  H      -3.780092     -7.080912      1.580715
  H      -0.493464     -4.194140      2.806383
  H      -1.529710     -4.594874      1.434666
  H      -1.326371     -5.867324      4.194565
  H      -1.330458     -6.662982      2.597999
  C      -2.339880     -2.284220      2.413293
  C      -1.200541     -1.961456      1.634402
  C      -1.088773     -0.762322      0.933639
  C       0.144978     -0.530610      0.177106
  O       1.104441     -1.296688      0.098314
  C       0.251142      0.765210     -0.629562
  O      -0.235192      1.005611     -1.690062
  F       1.091080      1.652682     -0.010564
  C      -2.125236      0.210306      0.972488
  C      -3.208487     -0.028180      1.776109
  C      -3.326153     -1.224720      2.542517
  C      -4.379010     -1.294616      3.454946
  O      -4.555636     -2.243933      4.319794
  C      -6.768166     -4.244930      3.500225
  C      -7.561125     -4.862109      4.465419
  C      -8.828576     -4.356727      4.799514
  C      -9.659256     -4.940945      5.869654
  O     -10.849653     -4.671038      6.033061
  C      -8.979544     -5.865117      6.872798
  O      -7.828385     -5.865653      7.224785
  F      -9.862401     -6.729408      7.439505
  C      -9.336412     -3.249081      4.083069
  C      -8.576889     -2.665096      3.085695
  C      -7.289315     -3.146971      2.773563
  C      -6.529527     -2.528644      1.671679
  O      -6.932918     -1.579582      1.005809
  C      -3.374898     -5.251924      7.260723
  C      -3.899526     -6.118879      8.227370
  C      -3.738153     -5.889561      9.605871
  C      -4.304803     -6.739321     10.668966
  O      -4.232001     -6.436934     11.867656
  C      -5.053444     -8.006599     10.283990
  O      -5.060516     -8.613313      9.246550
  F      -5.770188     -8.476404     11.346154
  C      -3.011491     -4.745158     10.035033
  C      -2.491271     -3.878010      9.104899
  C      -2.670463     -4.085757      7.712522
  C      -2.100460     -3.143065      6.811905
  O      -2.316378     -3.072050      5.568808
  H      -0.356281     -2.640379      1.543723
  H      -2.053697      1.129422      0.389924
  H      -4.008883      0.708828      1.864054
  H      -5.095849     -0.465222      3.502193
  H      -7.155943     -5.733034      4.980233
  H     -10.325270     -2.870108      4.341702
  H      -8.954806     -1.814242      2.516451
  H      -5.535143     -2.987457      1.466773
  H      -4.465307     -6.988950      7.907446
  H      -2.886887     -4.578809     11.104057
  H      -1.930498     -2.995926      9.424301
  H      -1.408698     -2.398105      7.246871
  N      -5.381755     -3.711685      6.134510
  H      -4.905805     -3.303354      6.943706
  H      -5.900674     -4.533635      6.462864
  H      -6.049843     -3.018251      5.790610
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495004455696
  N      -2.533268     -3.524926      2.956303
  C      -1.513089     -4.502550      2.549556
  C      -1.770454     -5.839262      3.205560
  N      -3.226857     -6.010416      3.349460
  C      -3.913942     -6.080334      2.032439
  C      -5.376702     -5.762007      2.257789
  N      -5.448958     -4.731573      3.287210
  Mo     -3.912342     -4.128649      4.423234
  N      -3.478167     -5.542992      5.899256
  C      -3.166560     -6.938819      5.582303
  C      -3.572772     -7.198240      4.158620
  H      -3.696895     -7.650341      6.233097
  H      -2.089261     -7.129345      5.743196
  H      -4.659835     -7.333879      4.097997
  H      -3.084607     -8.096478      3.744524
  H      -5.835629     -5.426277      1.310899
  H      -5.954445     -6.654711      2.565227
  H      -3.464594     -5.335706      1.368521
  H      -3.770228     -7.076868      1.584327
  H      -0.496761     -4.185336      2.831318
  H      -1.518359     -4.590186      1.449101
  H      -1.329561     -5.862391      4.209258
  H      -1.327133     -6.659025      2.613217
  C      -2.348960     -2.283723      2.417364
  C      -1.209491     -1.957699      1.640609
  C      -1.102725     -0.759201      0.937496
  C       0.132272     -0.525069      0.182773
  O       1.091250     -1.291811      0.104216
  C       0.238047      0.769858     -0.625492
  O      -0.299317      1.030682     -1.656556
  F       1.145462      1.622692     -0.057067
  C      -2.143826      0.208534      0.973587
  C      -3.228239     -0.034611      1.774670
  C      -3.341856     -1.230683      2.542452
  C      -4.398289     -1.305099      3.450594
  O      -4.575633     -2.250554      4.320173
  C      -6.768472     -4.243887      3.493509
  C      -7.571820     -4.845452      4.460432
  C      -8.840077     -4.330992      4.778247
  C      -9.684469     -4.900127      5.846311
  O     -10.877830     -4.629082      5.987023
  C      -9.020530     -5.813042      6.869858
  O      -7.871753     -5.819896      7.230070
  F      -9.915275     -6.661023      7.441709
  C      -9.337212     -3.230621      4.043550
  C      -8.566889     -2.661524      3.045995
  C      -7.278570     -3.151514      2.750316
  C      -6.507221     -2.545011      1.649710
  O      -6.903213     -1.602284      0.970638
  C      -3.370407     -5.257772      7.269014
  C      -3.883450     -6.130281      8.236927
  C      -3.711818     -5.905669      9.614841
  C      -4.267833     -6.762125     10.677525
  O      -4.199616     -6.459850     11.876613
  C      -4.995141     -8.041377     10.290243
  O      -4.995816     -8.643373      9.249875
  F      -5.698394     -8.529239     11.353411
  C      -2.988163     -4.758883     10.042919
  C      -2.479583     -3.885903      9.112090
  C      -2.667671     -4.089873      7.720024
  C      -2.105399     -3.143919      6.818497
  O      -2.325720     -3.074584      5.575840
  H      -0.362274     -2.633315      1.552184
  H      -2.076101      1.126543      0.389307
  H      -4.033110      0.697979      1.858684
  H      -5.119004     -0.478668      3.490606
  H      -7.176002     -5.713488      4.986683
  H     -10.326931     -2.845138      4.288957
  H      -8.936403     -1.815463      2.464203
  H      -5.510540     -3.005018      1.458562
  H      -4.449142     -7.001072      7.918923
  H      -2.856632     -4.595652     11.111610
  H      -1.920467     -3.002283      9.430149
  H      -1.415359     -2.395675      7.250387
  N      -5.383295     -3.715996      6.146439
  H      -4.904052     -3.319872      6.959815
  H      -5.911735     -4.534623      6.467629
  H      -6.044500     -3.012874      5.808471
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495140725441
  N      -2.537268     -3.521400      2.966050
  C      -1.510735     -4.495022      2.567153
  C      -1.767650     -5.833487      3.220749
  N      -3.224083     -6.008113      3.358658
  C      -3.906164     -6.076525      2.039171
  C      -5.370433     -5.763629      2.261295
  N      -5.448114     -4.738165      3.295013
  Mo     -3.917031     -4.128301      4.434150
  N      -3.481659     -5.546234      5.909376
  C      -3.171570     -6.942209      5.589437
  C      -3.571254     -7.198004      4.163421
  H      -3.706725     -7.655098      6.234775
  H      -2.095636     -7.135397      5.756021
  H      -4.657802     -7.335385      4.098238
  H      -3.080332     -8.094670      3.749186
  H      -5.827295     -5.424933      1.314533
  H      -5.947204     -6.659506      2.561488
  H      -3.457775     -5.327839      1.379171
  H      -3.756726     -7.071061      1.588453
  H      -0.498204     -4.172767      2.857623
  H      -1.506479     -4.582486      1.466723
  H      -1.330366     -5.856576      4.226067
  H      -1.320304     -6.651814      2.629444
  C      -2.359102     -2.281391      2.422765
  C      -1.220453     -1.952358      1.646679
  C      -1.121052     -0.756371      0.937479
  C       0.114463     -0.520575      0.183195
  O       1.074831     -1.286138      0.109062
  C       0.216104      0.769242     -0.634012
  O      -0.375187      1.047318     -1.630972
  F       1.187872      1.588900     -0.128660
  C      -2.168513      0.204654      0.969451
  C      -3.252035     -0.041830      1.770993
  C      -3.358949     -1.235254      2.543864
  C      -4.415499     -1.313159      3.451484
  O      -4.589028     -2.254850      4.326427
  C      -6.766278     -4.240028      3.485317
  C      -7.580342     -4.826478      4.452846
  C      -8.848259     -4.301857      4.755706
  C      -9.703996     -4.854634      5.823432
  O     -10.896595     -4.572788      5.951819
  C      -9.053903     -5.760984      6.861106
  O      -7.905498     -5.779775      7.222386
  F      -9.961328     -6.587737      7.443337
  C      -9.333566     -3.207237      4.004647
  C      -8.552843     -2.653833      3.006643
  C      -7.264567     -3.153002      2.726063
  C      -6.482657     -2.560893      1.625146
  O      -6.871330     -1.625762      0.931385
  C      -3.367321     -5.266028      7.279483
  C      -3.870461     -6.144774      8.247116
  C      -3.691178     -5.925528      9.624891
  C      -4.238119     -6.789485     10.685943
  O      -4.179677     -6.485520     11.885175
  C      -4.941885     -8.081654     10.296183
  O      -4.935243     -8.679610      9.253365
  F      -5.629656     -8.588459     11.360612
  C      -2.971594     -4.776460     10.053786
  C      -2.472689     -3.897313      9.123684
  C      -2.666895     -4.096780      7.731551
  C      -2.110170     -3.146826      6.830757
  O      -2.332599     -3.077379      5.588371
  H      -0.369210     -2.623505      1.562912
  H      -2.106862      1.119938      0.380826
  H      -4.061596      0.686087      1.850913
  H      -5.140077     -0.489898      3.487070
  H      -7.194212     -5.692160      4.989795
  H     -10.323190     -2.814103      4.238152
  H      -8.913552     -1.812344      2.412720
  H      -5.484945     -3.023895      1.446799
  H      -4.434745     -7.016453      7.929377
  H      -2.835147     -4.616994     11.122476
  H      -1.915649     -3.012365      9.441792
  H      -1.421986     -2.396479      7.261923
  N      -5.385848     -3.721613      6.159355
  H      -4.903363     -3.340966      6.978237
  H      -5.925971     -4.536242      6.470941
  H      -6.037256     -3.006663      5.827031
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495303293234
  N      -2.541415     -3.517389      2.977076
  C      -1.507937     -4.485936      2.585111
  C      -1.762817     -5.826500      3.235833
  N      -3.219119     -6.005878      3.367670
  C      -3.896895     -6.072876      2.046079
  C      -5.362723     -5.766047      2.265604
  N      -5.446029     -4.744452      3.302867
  Mo     -3.920939     -4.128784      4.445426
  N      -3.483652     -5.550567      5.919775
  C      -3.173592     -6.946170      5.596258
  C      -3.566435     -7.198337      4.167966
  H      -3.712596     -7.660965      6.236284
  H      -2.098741     -7.140684      5.768120
  H      -4.652252     -7.338831      4.097921
  H      -3.071652     -8.092786      3.753496
  H      -5.818525     -5.425442      1.319131
  H      -5.937956     -6.664795      2.560319
  H      -3.450465     -5.319485      1.390089
  H      -3.741107     -7.065054      1.592300
  H      -0.499184     -4.157253      2.882063
  H      -1.495869     -4.573418      1.484753
  H      -1.329146     -5.850384      4.242734
  H      -1.310970     -6.642503      2.644734
  C      -2.371799     -2.278957      2.426739
  C      -1.234549     -1.947072      1.650447
  C      -1.143240     -0.754572      0.933383
  C       0.094321     -0.516793      0.182022
  O       1.057733     -1.279596      0.118228
  C       0.192913      0.767135     -0.645274
  O      -0.447306      1.063649     -1.606621
  F       1.221852      1.552181     -0.204885
  C      -2.198185      0.198526      0.960345
  C      -3.279789     -0.050627      1.763759
  C      -3.378632     -1.239975      2.543902
  C      -4.432233     -1.320300      3.454372
  O      -4.597682     -2.258177      4.335148
  C      -6.762875     -4.236141      3.477430
  C      -7.587745     -4.807189      4.445323
  C      -8.854432     -4.271154      4.734000
  C      -9.720852     -4.804182      5.803369
  O     -10.912303     -4.510949      5.919361
  C      -9.085207     -5.702943      6.855899
  O      -7.937833     -5.732877      7.220061
  F     -10.005375     -6.508273      7.447729
  C      -9.327295     -3.182324      3.966531
  C      -8.536327     -2.645445      2.968016
  C      -7.248482     -3.154204      2.702499
  C      -6.455327     -2.577017      1.601944
  O      -6.836199     -1.650408      0.892408
  C      -3.364726     -5.275653      7.290276
  C      -3.858904     -6.160901      8.256752
  C      -3.674998     -5.946281      9.634552
  C      -4.214328     -6.818478     10.692541
  O      -4.167705     -6.513807     11.892106
  C      -4.890051     -8.124674     10.298293
  O      -4.876411     -8.715516      9.251312
  F      -5.557901     -8.655310     11.363706
  C      -2.961212     -4.794491     10.065540
  C      -2.470281     -3.909368      9.136942
  C      -2.667803     -4.104792      7.744491
  C      -2.114939     -3.150822      6.845271
  O      -2.337636     -3.080644      5.603017
  H      -0.378410     -2.612766      1.573757
  H      -2.143619      1.110426      0.366535
  H      -4.093835      0.672747      1.839768
  H      -5.160368     -0.500129      3.488687
  H      -7.211693     -5.670673      4.992582
  H     -10.316117     -2.780592      4.188672
  H      -8.887717     -1.808485      2.362113
  H      -5.456331     -3.042612      1.438001
  H      -4.420078     -7.034254      7.938338
  H      -2.822201     -4.638495     11.134466
  H      -1.916204     -3.022831      9.455896
  H      -1.428772     -2.399033      7.277163
  N      -5.388455     -3.727803      6.171935
  H      -4.902319     -3.364948      6.996734
  H      -5.942212     -4.537237      6.472744
  H      -6.027522     -2.999271      5.845089
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495446718209
  N      -2.545708     -3.513238      2.989536
  C      -1.504947     -4.476261      2.604239
  C      -1.757826     -5.819092      3.251538
  N      -3.214015     -6.003225      3.376662
  C      -3.886952     -6.068372      2.052606
  C      -5.354312     -5.766738      2.268587
  N      -5.443414     -4.749147      3.309485
  Mo     -3.924787     -4.129691      4.457116
  N      -3.485531     -5.555603      5.930172
  C      -3.176068     -6.950738      5.602766
  C      -3.562035     -7.198455      4.172038
  H      -3.719259     -7.667413      6.237158
  H      -2.102395     -7.147056      5.779764
  H      -4.647130     -7.341554      4.096728
  H      -3.063605     -8.090688      3.757104
  H      -5.808277     -5.423904      1.322159
  H      -5.928599     -6.667887      2.557796
  H      -3.441489     -5.310822      1.400765
  H      -3.725438     -7.058347      1.596025
  H      -0.500056     -4.141314      2.907594
  H      -1.485164     -4.563366      1.503951
  H      -1.328172     -5.844320      4.260154
  H      -1.301269     -6.632402      2.660340
  C      -2.384378     -2.276234      2.432745
  C      -1.249077     -1.941677      1.655211
  C      -1.165637     -0.752900      0.930261
  C       0.072791     -0.514825      0.179360
  O       1.037944     -1.276213      0.124305
  C       0.167562      0.761602     -0.660424
  O      -0.520613      1.078273     -1.581948
  F       1.251614      1.507420     -0.293345
  C      -2.227179      0.193141      0.953540
  C      -3.306365     -0.058245      1.759600
  C      -3.397491     -1.243732      2.546379
  C      -4.448004     -1.326246      3.459998
  O      -4.605468     -2.261144      4.345462
  C      -6.758519     -4.230914      3.469429
  C      -7.593632     -4.786993      4.437304
  C      -8.859025     -4.240424      4.711876
  C      -9.736054     -4.755219      5.781694
  O     -10.925757     -4.450105      5.886939
  C      -9.114804     -5.648373      6.846999
  O      -7.968571     -5.690414      7.213941
  F     -10.047587     -6.432234      7.447815
  C      -9.319923     -3.157245      3.929039
  C      -8.519103     -2.636143      2.930299
  C      -7.231912     -3.154189      2.679441
  C      -6.427802     -2.591398      1.579546
  O      -6.801422     -1.673884      0.854290
  C      -3.362994     -5.285497      7.300980
  C      -3.847953     -6.177271      8.266321
  C      -3.659922     -5.966876      9.644133
  C      -4.190009     -6.847647     10.699687
  O      -4.154756     -6.541822     11.899328
  C      -4.837653     -8.167385     10.302385
  O      -4.816491     -8.752834      9.252350
  F      -5.486585     -8.718976     11.368771
  C      -2.953063     -4.811734     10.077230
  C      -2.470070     -3.920737      9.150122
  C      -2.670105     -4.112764      7.757417
  C      -2.120644     -3.155137      6.859861
  O      -2.343102     -3.084160      5.617553
  H      -0.388713     -2.602472      1.584238
  H      -2.179725      1.101552      0.354440
  H      -4.124462      0.660930      1.832335
  H      -5.179390     -0.508962      3.494076
  H      -7.227363     -5.648360      4.994271
  H     -10.307951     -2.747568      4.140017
  H      -8.861451     -1.803763      2.312938
  H      -5.427352     -3.058802      1.430472
  H      -4.405019     -7.052867      7.947183
  H      -2.811931     -4.658784     11.146359
  H      -1.919509     -3.032319      9.469995
  H      -1.436469     -2.402130      7.292753
  N      -5.391783     -3.734262      6.184215
  H      -4.903121     -3.387334      7.014404
  H      -5.957477     -4.539053      6.474916
  H      -6.019691     -2.993927      5.862233
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495591914845
  N      -2.549115     -3.507603      3.004159
  C      -1.500609     -4.463917      2.623778
  C      -1.749561     -5.809385      3.267060
  N      -3.205387     -5.999979      3.385478
  C      -3.874258     -6.063277      2.059295
  C      -5.343239     -5.767854      2.272423
  N      -5.438623     -4.753144      3.316151
  Mo     -3.926973     -4.131384      4.469439
  N      -3.485592     -5.562148      5.940849
  C      -3.174126     -6.955904      5.608767
  C      -3.552440     -7.198963      4.175511
  H      -3.720115     -7.675566      6.237421
  H      -2.101217     -7.151946      5.790603
  H      -4.636474     -7.346643      4.094352
  H      -3.048598     -8.087846      3.759824
  H      -5.796507     -5.424064      1.326201
  H      -5.915610     -6.671309      2.558108
  H      -3.430824     -5.300897      1.411717
  H      -3.706486     -7.050659      1.599390
  H      -0.499361     -4.121714      2.931067
  H      -1.475361     -4.550626      1.523539
  H      -1.323879     -5.836761      4.277326
  H      -1.287629     -6.618921      2.674841
  C      -2.398538     -2.272226      2.438700
  C      -1.266515     -1.934826      1.658059
  C      -1.192387     -0.751060      0.923004
  C       0.046731     -0.514557      0.171265
  O       1.014486     -1.273651      0.130756
  C       0.136967      0.750656     -0.686943
  O      -0.594827      1.086090     -1.567993
  F       1.268658      1.456852     -0.397583
  C      -2.261413      0.186946      0.942994
  C      -3.336336     -0.065969      1.754220
  C      -3.417842     -1.246329      2.549436
  C      -4.461991     -1.330257      3.469772
  O      -4.606905     -2.263019      4.359379
  C      -6.751948     -4.225243      3.461646
  C      -7.597174     -4.766306      4.429190
  C      -8.860205     -4.208067      4.690889
  C      -9.746271     -4.701904      5.763271
  O     -10.933404     -4.383547      5.859955
  C      -9.138190     -5.588258      6.841310
  O      -7.992758     -5.642576      7.209602
  F     -10.082903     -6.348326      7.454146
  C      -9.308854     -3.130288      3.893269
  C      -8.498532     -2.625405      2.894140
  C      -7.212428     -3.153134      2.657478
  C      -6.396611     -2.604509      1.559361
  O      -6.762387     -1.696496      0.818038
  C      -3.362844     -5.297366      7.312233
  C      -3.840356     -6.196341      8.274846
  C      -3.652975     -5.989736      9.653190
  C      -4.176005     -6.879826     10.704639
  O      -4.157559     -6.572247     11.904153
  C      -4.789675     -8.214495     10.302811
  O      -4.760103     -8.792732      9.248831
  F      -5.416416     -8.790285     11.369572
  C      -2.955755     -4.830614     10.090681
  C      -2.477971     -3.933680      9.166551
  C      -2.675867     -4.122570      7.773044
  C      -2.126805     -3.161242      6.878790
  O      -2.345615     -3.088423      5.636037
  H      -0.401342     -2.589811      1.593565
  H      -2.222784      1.091041      0.337592
  H      -4.158348      0.649026      1.824504
  H      -5.196454     -0.515916      3.507619
  H      -7.240896     -5.625841      4.995336
  H     -10.295349     -2.711786      4.093967
  H      -8.831478     -1.797334      2.265860
  H      -5.394432     -3.072990      1.426804
  H      -4.391077     -7.074897      7.953121
  H      -2.816297     -4.680416     11.160458
  H      -1.932398     -3.043125      9.489080
  H      -1.444970     -2.408088      7.315178
  N      -5.394744     -3.741645      6.195951
  H      -4.904078     -3.413314      7.032546
  H      -5.974603     -4.540610      6.474484
  H      -6.008860     -2.987731      5.878923
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495737350265
  N      -2.551213     -3.501591      3.018592
  C      -1.495189     -4.450296      2.639603
  C      -1.737879     -5.798333      3.278760
  N      -3.193062     -5.997012      3.391241
  C      -3.860017     -6.058707      2.063756
  C      -5.330490     -5.770036      2.275579
  N      -5.431702     -4.755590      3.320137
  Mo     -3.926618     -4.134749      4.478845
  N      -3.483212     -5.570384      5.948869
  C      -3.165613     -6.961417      5.611850
  C      -3.536656     -7.200591      4.176437
  H      -3.711197     -7.685388      6.235984
  H      -2.092465     -7.153449      5.796751
  H      -4.619233     -7.355430      4.089456
  H      -3.025348     -8.084839      3.759827
  H      -5.785286     -5.427919      1.329737
  H      -5.899594     -6.675090      2.562328
  H      -3.419930     -5.291196      1.419935
  H      -3.686402     -7.043293      1.600099
  H      -0.496492     -4.100143      2.945556
  H      -1.469460     -4.537114      1.539302
  H      -1.315810     -5.828993      4.290465
  H      -1.270290     -6.602968      2.684262
  C      -2.413679     -2.268371      2.441073
  C      -1.286117     -1.929067      1.655096
  C      -1.220710     -0.751317      0.908566
  C       0.020884     -0.517257      0.158365
  O       0.992807     -1.271893      0.141038
  C       0.107766      0.735496     -0.719878
  O      -0.651927      1.083779     -1.572426
  F       1.266922      1.414840     -0.485410
  C      -2.297185      0.178566      0.925130
  C      -3.365964     -0.073538      1.744361
  C      -3.437009     -1.247073      2.550073
  C      -4.469430     -1.329612      3.482953
  O      -4.595404     -2.262392      4.374554
  C      -6.743491     -4.220031      3.455496
  C      -7.595352     -4.749048      4.423433
  C      -8.854417     -4.179556      4.678680
  C      -9.743371     -4.651991      5.758329
  O     -10.927209     -4.321115      5.853768
  C      -9.141139     -5.529692      6.846314
  O      -7.994837     -5.593268      7.211195
  F     -10.093049     -6.265386      7.478216
  C      -9.294120     -3.105519      3.870591
  C      -8.478158     -2.614508      2.869255
  C      -7.193802     -3.150881      2.641385
  C      -6.369232     -2.614332      1.544411
  O      -6.729131     -1.715347      0.788994
  C      -3.366752     -5.310155      7.320983
  C      -3.840936     -6.215954      8.279156
  C      -3.663027     -6.010778      9.658704
  C      -4.183316     -6.909742     10.704698
  O      -4.191092     -6.597148     11.902885
  C      -4.754930     -8.261425     10.298615
  O      -4.714272     -8.832762      9.241106
  F      -5.358164     -8.862014     11.365111
  C      -2.979599     -4.846501     10.103198
  C      -2.501038     -3.945083      9.183583
  C      -2.688152     -4.133004      7.788577
  C      -2.133386     -3.169147      6.899543
  O      -2.342473     -3.093227      5.655660
  H      -0.415881     -2.577761      1.598588
  H      -2.267640      1.077872      0.312752
  H      -4.190464      0.638736      1.813632
  H      -5.205336     -0.517219      3.532045
  H      -7.246802     -5.608070      4.995265
  H     -10.278008     -2.678380      4.065904
  H      -8.804098     -1.789683      2.233031
  H      -5.365731     -3.083367      1.426352
  H      -4.381928     -7.098639      7.952539
  H      -2.848774     -4.697223     11.174218
  H      -1.962547     -3.051951      9.510885
  H      -1.454057     -2.417897      7.343336
  N      -5.397337     -3.747753      6.202128
  H      -4.905980     -3.440156      7.046186
  H      -5.994377     -4.538942      6.466566
  H      -5.994005     -2.978491      5.888845
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495800734676
  N      -2.554411     -3.500811      3.027478
  C      -1.493143     -4.444929      2.650691
  C      -1.733658     -5.794285      3.287346
  N      -3.188751     -5.996436      3.394628
  C      -3.852654     -6.056329      2.065147
  C      -5.323968     -5.769359      2.273293
  N      -5.429214     -4.756762      3.319639
  Mo     -3.928458     -4.138926      4.483910
  N      -3.483684     -5.577139      5.952907
  C      -3.165373     -6.967041      5.613124
  C      -3.532820     -7.202516      4.176219
  H      -3.712228     -7.692765      6.234078
  H      -2.092460     -7.158996      5.799451
  H      -4.614862     -7.358857      4.085398
  H      -3.018823     -8.084794      3.758691
  H      -5.776955     -5.426236      1.327058
  H      -5.892836     -6.674843      2.558787
  H      -3.411385     -5.287474      1.423805
  H      -3.677343     -7.040074      1.600392
  H      -0.496379     -4.090939      2.957939
  H      -1.465360     -4.531558      1.550377
  H      -1.315076     -5.826669      4.300438
  H      -1.262513     -6.596438      2.692278
  C      -2.422001     -2.268335      2.445746
  C      -1.296309     -1.927323      1.657688
  C      -1.234348     -0.752286      0.906364
  C       0.008162     -0.517874      0.157130
  O       0.982753     -1.269057      0.149038
  C       0.089827      0.728746     -0.730506
  O      -0.688585      1.087193     -1.561822
  F       1.265682      1.389441     -0.532260
  C      -2.313833      0.174110      0.920820
  C      -3.380138     -0.077747      1.743215
  C      -3.446952     -1.248507      2.552845
  C      -4.475033     -1.330413      3.490577
  O      -4.593086     -2.264504      4.381237
  C      -6.739190     -4.215988      3.450712
  C      -7.594403     -4.735727      4.420317
  C      -8.851588     -4.160161      4.669904
  C      -9.744453     -4.621698      5.751042
  O     -10.927530     -4.287272      5.842006
  C      -9.146963     -5.492742      6.847064
  O      -8.000976     -5.560743      7.212909
  F     -10.103404     -6.215283      7.487880
  C      -9.286475     -3.089720      3.854422
  C      -8.467245     -2.607948      2.851051
  C      -7.184469     -3.150325      2.628973
  C      -6.355176     -2.622524      1.531376
  O      -6.711967     -1.729963      0.766850
  C      -3.369963     -5.317609      7.324872
  C      -3.838709     -6.227154      8.282413
  C      -3.663584     -6.021517      9.662079
  C      -4.176091     -6.926190     10.707492
  O      -4.194924     -6.610457     11.904705
  C      -4.720383     -8.288630     10.302154
  O      -4.667678     -8.859949      9.245135
  F      -5.313570     -8.899635     11.368436
  C      -2.989905     -4.852418     10.108245
  C      -2.513889     -3.948648      9.189482
  C      -2.696568     -4.137968      7.794200
  C      -2.139749     -3.173828      6.906673
  O      -2.343939     -3.097408      5.661939
  H      -0.423810     -2.573078      1.603847
  H      -2.288096      1.071081      0.304735
  H      -4.205957      0.633087      1.811429
  H      -5.211636     -0.519077      3.545733
  H      -7.250722     -5.593865      4.996400
  H     -10.269093     -2.657784      4.045398
  H      -8.789201     -1.786135      2.208959
  H      -5.351264     -3.092545      1.422203
  H      -4.373033     -7.113577      7.954999
  H      -2.862319     -4.702100     11.179493
  H      -1.980272     -3.053063      9.518008
  H      -1.461737     -2.422993      7.353167
  N      -5.399735     -3.750979      6.205236
  H      -4.910026     -3.449879      7.052646
  H      -6.003372     -4.539069      6.464433
  H      -5.990336     -2.976695      5.892860
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495849079042
  N      -2.556966     -3.502167      3.030399
  C      -1.493589     -4.444168      2.652818
  C      -1.732275     -5.793785      3.289018
  N      -3.187339     -5.997845      3.394774
  C      -3.850221     -6.058019      2.064418
  C      -5.321816     -5.770712      2.270384
  N      -5.428985     -4.758118      3.316810
  Mo     -3.929618     -4.143539      4.484144
  N      -3.483669     -5.582052      5.952664
  C      -3.163943     -6.971050      5.612423
  C      -3.530932     -7.205234      4.175160
  H      -3.710029     -7.697807      6.232851
  H      -2.090712     -7.161887      5.797955
  H      -4.612831     -7.361936      4.083273
  H      -3.015811     -8.086444      3.756801
  H      -5.773496     -5.427784      1.323558
  H      -5.890514     -6.675959      2.556686
  H      -3.407279     -5.290379      1.422896
  H      -3.675766     -7.042479      1.600908
  H      -0.497131     -4.089069      2.959220
  H      -1.466878     -4.530807      1.552486
  H      -1.315052     -5.825995      4.302637
  H      -1.259387     -6.594920      2.693971
  C      -2.424951     -2.269107      2.449495
  C      -1.300020     -1.926848      1.660591
  C      -1.237844     -0.752088      0.909027
  C       0.003989     -0.518623      0.157957
  O       0.980017     -1.267719      0.153363
  C       0.082014      0.724671     -0.735048
  O      -0.699741      1.082224     -1.563446
  F       1.260413      1.383317     -0.545056
  C      -2.316600      0.175185      0.924575
  C      -3.382103     -0.076596      1.748037
  C      -3.449051     -1.247969      2.556423
  C      -4.476255     -1.330009      3.495324
  O      -4.591958     -2.267569      4.382068
  C      -6.737676     -4.215357      3.448393
  C      -7.592940     -4.730146      4.420383
  C      -8.849153     -4.152110      4.668286
  C      -9.742768     -4.610064      5.750230
  O     -10.926839     -4.279188      5.838165
  C      -9.143880     -5.473571      6.851933
  O      -7.997627     -5.539203      7.217696
  F     -10.099568     -6.191970      7.498924
  C      -9.283372     -3.083744      3.849956
  C      -8.463635     -2.605692      2.844902
  C      -7.182011     -3.150911      2.624256
  C      -6.350503     -2.624936      1.527305
  O      -6.705890     -1.733879      0.760473
  C      -3.373393     -5.320818      7.324233
  C      -3.838485     -6.232130      8.281910
  C      -3.667013     -6.024320      9.661603
  C      -4.173709     -6.932017     10.707580
  O      -4.199184     -6.613580     11.904006
  C      -4.703035     -8.299920     10.303488
  O      -4.637146     -8.874480      9.249021
  F      -5.298549     -8.912405     11.367819
  C      -3.001596     -4.850612     10.107956
  C      -2.526864     -3.946151      9.189067
  C      -2.704655     -4.138587      7.793708
  C      -2.145416     -3.175825      6.906453
  O      -2.344850     -3.100364      5.660740
  H      -0.427430     -2.572340      1.604984
  H      -2.291075      1.072019      0.308344
  H      -4.207483      0.634620      1.817275
  H      -5.212744     -0.518978      3.555445
  H      -7.250784     -5.587481      4.998677
  H     -10.265270     -2.649728      4.039768
  H      -8.784277     -1.784822      2.201009
  H      -5.346014     -3.094584      1.422676
  H      -4.366904     -7.122066      7.954407
  H      -2.877538     -4.697646     11.179209
  H      -1.997665     -3.048188      9.518179
  H      -1.468412     -2.424964      7.354437
  N      -5.399725     -3.752030      6.204531
  H      -4.913227     -3.443771      7.051288
  H      -6.000279     -4.541376      6.467638
  H      -5.994699     -2.982308      5.889105
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495883571593
  N      -2.559532     -3.505383      3.028245
  C      -1.496021     -4.447112      2.649025
  C      -1.733310     -5.796293      3.286623
  N      -3.188369     -6.001192      3.393439
  C      -3.851603     -6.063335      2.063120
  C      -5.323166     -5.774919      2.268527
  N      -5.430597     -4.761407      3.314027
  Mo     -3.930332     -4.148492      4.481786
  N      -3.483343     -5.585629      5.950411
  C      -3.162057     -6.974153      5.611126
  C      -3.530799     -7.208914      4.174352
  H      -3.706099     -7.701502      6.232611
  H      -2.088235     -7.163517      5.794689
  H      -4.612878     -7.365143      4.083671
  H      -3.015923     -8.089863      3.755245
  H      -5.774147     -5.432850      1.321074
  H      -5.891580     -6.679877      2.556168
  H      -3.407244     -5.298297      1.419573
  H      -3.679159     -7.049366      1.602222
  H      -0.499137     -4.092518      2.954388
  H      -1.471054     -4.533947      1.548701
  H      -1.315890     -5.826432      4.300201
  H      -1.259798     -6.597740      2.692526
  C      -2.425534     -2.271094      2.451150
  C      -1.300645     -1.927299      1.662553
  C      -1.236549     -0.750348      0.915046
  C       0.004498     -0.515901      0.163007
  O       0.980733     -1.264472      0.155337
  C       0.080581      0.728410     -0.728997
  O      -0.696118      1.080785     -1.564064
  F       1.252662      1.395719     -0.527492
  C      -2.313033      0.179540      0.933368
  C      -3.379186     -0.073671      1.755692
  C      -3.448225     -1.248015      2.559351
  C      -4.477085     -1.331474      3.496805
  O      -4.594075     -2.272619      4.379112
  C      -6.738143     -4.217623      3.446839
  C      -7.592313     -4.727587      4.422317
  C      -8.847667     -4.147633      4.669618
  C      -9.740956     -4.603395      5.752809
  O     -10.926177     -4.276657      5.838380
  C      -9.139637     -5.460239      6.859001
  O      -7.993003     -5.522678      7.224115
  F     -10.093688     -6.176696      7.510620
  C      -9.282527     -3.081807      3.848626
  C      -8.463456     -2.607239      2.841041
  C      -7.182998     -3.154766      2.620650
  C      -6.350840     -2.630370      1.523087
  O      -6.705481     -1.739793      0.755516
  C      -3.374986     -5.321726      7.321576
  C      -3.837827     -6.233158      8.280161
  C      -3.668604     -6.022916      9.659713
  C      -4.171670     -6.931408     10.706811
  O      -4.197761     -6.611988     11.903070
  C      -4.695527     -8.301227     10.303864
  O      -4.616823     -8.880664      9.253006
  F      -5.300625     -8.910178     11.365084
  C      -3.008340     -4.845835     10.104990
  C      -2.534792     -3.941587      9.185191
  C      -2.709512     -4.137300      7.789925
  C      -2.149191     -3.176349      6.901861
  O      -2.345449     -3.102919      5.655306
  H      -0.428753     -2.573469      1.602556
  H      -2.285389      1.078603      0.320448
  H      -4.203506      0.638485      1.827592
  H      -5.213347     -0.520477      3.559750
  H      -7.250223     -5.582774      5.003835
  H     -10.263885     -2.646366      4.037889
  H      -8.783833     -1.787497      2.195632
  H      -5.346349     -3.100511      1.420329
  H      -4.362597     -7.125545      7.953427
  H      -2.886380     -4.689995     11.176044
  H      -2.008758     -3.041713      9.514103
  H      -1.473309     -2.424526      7.349928
  N      -5.397303     -3.752665      6.202906
  H      -4.914220     -3.427258      7.045240
  H      -5.986989     -4.546371      6.477401
  H      -6.004528     -2.994771      5.882150
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495908267005
  N      -2.562032     -3.508078      3.024558
  C      -1.499056     -4.449887      2.643718
  C      -1.734471     -5.798625      3.283105
  N      -3.189322     -6.004705      3.392341
  C      -3.853822     -6.069657      2.062711
  C      -5.325319     -5.781029      2.269022
  N      -5.432352     -4.766309      3.313199
  Mo     -3.930690     -4.152251      4.479598
  N      -3.482765     -5.587694      5.948650
  C      -3.158642     -6.975755      5.610684
  C      -3.529267     -7.212379      4.174721
  H      -3.699830     -7.703891      6.233681
  H      -2.084100     -7.162759      5.792528
  H      -4.611450     -7.369145      4.086091
  H      -3.014309     -8.093029      3.755222
  H      -5.776710     -5.440361      1.321246
  H      -5.892903     -6.686103      2.557933
  H      -3.409585     -5.306642      1.416692
  H      -3.682480     -7.056989      1.604203
  H      -0.501870     -4.095222      2.948181
  H      -1.475633     -4.536962      1.543424
  H      -1.315742     -5.826186      4.296211
  H      -1.260740     -6.600574      2.689908
  C      -2.426774     -2.273022      2.450348
  C      -1.302036     -1.928576      1.661813
  C      -1.236344     -0.749064      0.918766
  C       0.004157     -0.513123      0.166509
  O       0.979757     -1.262335      0.153574
  C       0.081451      0.735656     -0.719213
  O      -0.686912      1.084874     -1.563050
  F       1.246020      1.411318     -0.499862
  C      -2.310619      0.183223      0.940217
  C      -3.377601     -0.071689      1.761121
  C      -3.448564     -1.248918      2.560289
  C      -4.479144     -1.334201      3.496041
  O      -4.597907     -2.277681      4.375331
  C      -6.738687     -4.220729      3.445740
  C      -7.592328     -4.725828      4.424365
  C      -8.846694     -4.143454      4.670973
  C      -9.739417     -4.595584      5.756324
  O     -10.924845     -4.269434      5.840420
  C      -9.136927     -5.447092      6.866410
  O      -7.990017     -5.508226      7.230572
  F     -10.090771     -6.159629      7.522470
  C      -9.281459     -3.080223      3.846785
  C      -8.462667     -2.609647      2.836960
  C      -7.183096     -3.159257      2.617318
  C      -6.349794     -2.636441      1.519597
  O      -6.703762     -1.747198      0.750341
  C      -3.375435     -5.322060      7.319612
  C      -3.836882     -6.233579      8.278628
  C      -3.669215     -6.021887      9.658150
  C      -4.170244     -6.931310     10.705245
  O      -4.197294     -6.612229     11.901643
  C      -4.691262     -8.302005     10.301773
  O      -4.600681     -8.885442      9.254097
  F      -5.307524     -8.907334     11.358789
  C      -3.012547     -4.842456     10.102736
  C      -2.540182     -3.938085      9.182421
  C      -2.712698     -4.135870      7.787107
  C      -2.152454     -3.175741      6.898362
  O      -2.346465     -3.104416      5.651186
  H      -0.431056     -2.575683      1.597549
  H      -2.280833      1.084842      0.331122
  H      -4.201032      0.641211      1.835738
  H      -5.215199     -0.523117      3.560076
  H      -7.250574     -5.578628      5.009483
  H     -10.262232     -2.643111      4.035232
  H      -8.782470     -1.791074      2.189798
  H      -5.344701     -3.106007      1.419351
  H      -4.359086     -7.127605      7.952301
  H      -2.891848     -4.684910     11.173679
  H      -2.016680     -3.036705      9.511229
  H      -1.478357     -2.422188      7.346266
  N      -5.394467     -3.753311      6.201930
  H      -4.913615     -3.409100      7.038047
  H      -5.971150     -4.551663      6.490018
  H      -6.015362     -3.008939      5.875670
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495942429824
  N      -2.564921     -3.511474      3.019575
  C      -1.502860     -4.453411      2.636474
  C      -1.735138     -5.801653      3.278385
  N      -3.189517     -6.009854      3.391664
  C      -3.856463     -6.078959      2.063431
  C      -5.327826     -5.790914      2.272110
  N      -5.433825     -4.774319      3.314122
  Mo     -3.929933     -4.157525      4.477798
  N      -3.481429     -5.590664      5.947433
  C      -3.151179     -6.977659      5.610874
  C      -3.524760     -7.217586      4.176308
  H      -3.686920     -7.707751      6.236198
  H      -2.075314     -7.159715      5.790122
  H      -4.607007     -7.376089      4.091258
  H      -3.009280     -8.097496      3.756071
  H      -5.780790     -5.452715      1.324138
  H      -5.893730     -6.696465      2.562948
  H      -3.413612     -5.318095      1.413870
  H      -3.685839     -7.067739      1.607770
  H      -0.505448     -4.098082      2.939798
  H      -1.481278     -4.540713      1.536216
  H      -1.314018     -5.825570      4.290597
  H      -1.261202     -6.604249      2.686272
  C      -2.429410     -2.275566      2.448007
  C      -1.305664     -1.930339      1.658484
  C      -1.239274     -0.747219      0.921490
  C      -0.000343     -0.508194      0.168147
  O       0.973601     -1.259247      0.143945
  C       0.078746      0.748880     -0.705490
  O      -0.675284      1.093111     -1.563951
  F       1.228575      1.439816     -0.454430
  C      -2.311231      0.187371      0.947890
  C      -3.378676     -0.070399      1.767570
  C      -3.450729     -1.251207      2.561230
  C      -4.482731     -1.339628      3.495610
  O      -4.602749     -2.285473      4.371683
  C      -6.738142     -4.224467      3.444200
  C      -7.591708     -4.719859      4.428146
  C      -8.844092     -4.132374      4.672594
  C      -9.736255     -4.575279      5.762537
  O     -10.920850     -4.245552      5.845368
  C      -9.134810     -5.421838      6.877388
  O      -7.987732     -5.485144      7.240198
  F     -10.090778     -6.126318      7.538720
  C      -9.277552     -3.074271      3.841304
  C      -8.458834     -2.612725      2.827146
  C      -7.180808     -3.166716      2.609758
  C      -6.345806     -2.650320      1.510045
  O      -6.698501     -1.765698      0.735070
  C      -3.375612     -5.323654      7.318445
  C      -3.836276     -6.235478      8.277254
  C      -3.671257     -6.022731      9.656935
  C      -4.171361     -6.934002     10.702272
  O      -4.201636     -6.616958     11.899210
  C      -4.684717     -8.307025     10.296062
  O      -4.571779     -8.896187      9.253761
  F      -5.320109     -8.908153     11.344243
  C      -3.019380     -4.840652     10.101630
  C      -2.547926     -3.935681      9.181394
  C      -2.716653     -4.135353      7.785685
  C      -2.156528     -3.175403      6.896766
  O      -2.346639     -3.106799      5.648600
  H      -0.435769     -2.578369      1.587975
  H      -2.279720      1.092426      0.343861
  H      -4.201517      0.642782      1.846169
  H      -5.218759     -0.528583      3.561002
  H      -7.251126     -5.568115      5.020343
  H     -10.257109     -2.633486      4.027590
  H      -8.777327     -1.797387      2.175249
  H      -5.340154     -3.119910      1.414467
  H      -4.355446     -7.131257      7.950737
  H      -2.900964     -4.681634     11.172638
  H      -2.027951     -3.032447      9.510717
  H      -1.486017     -2.418977      7.345278
  N      -5.388924     -3.754943      6.202384
  H      -4.910575     -3.379432      7.026411
  H      -5.942730     -4.560240      6.514368
  H      -6.032325     -3.033916      5.867487
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495971257995
  N      -2.566434     -3.513365      3.017865
  C      -1.504448     -4.454613      2.633428
  C      -1.733828     -5.802928      3.276304
  N      -3.187710     -6.013426      3.392469
  C      -3.856606     -6.085173      2.065353
  C      -5.327928     -5.798550      2.276098
  N      -5.433296     -4.780796      3.316627
  Mo     -3.928354     -4.161262      4.478609
  N      -3.480144     -5.593311      5.948322
  C      -3.142966     -6.978903      5.612043
  C      -3.518487     -7.221530      4.178554
  H      -3.673428     -7.711352      6.239026
  H      -2.065859     -7.155504      5.789417
  H      -4.600605     -7.382533      4.096206
  H      -3.001821     -8.100379      3.757664
  H      -5.782691     -5.462355      1.328244
  H      -5.892249     -6.704731      2.568264
  H      -3.415773     -5.324731      1.413820
  H      -3.685251     -7.074372      1.610870
  H      -0.507437     -4.097439      2.936334
  H      -1.483479     -4.541830      1.533184
  H      -1.310741     -5.825006      4.287730
  H      -1.259702     -6.605443      2.684250
  C      -2.433111     -2.277450      2.445636
  C      -1.311073     -1.932310      1.653886
  C      -1.246266     -0.747544      0.919323
  C      -0.009663     -0.505776      0.163714
  O       0.963152     -1.257967      0.129214
  C       0.070155      0.758421     -0.699017
  O      -0.670259      1.096925     -1.571359
  F       1.204568      1.464338     -0.419003
  C      -2.317707      0.187164      0.949063
  C      -3.384408     -0.072326      1.769304
  C      -3.455170     -1.254359      2.561206
  C      -4.486671     -1.345055      3.496121
  O      -4.605713     -2.291510      4.371290
  C      -6.735652     -4.225677      3.442935
  C      -7.590473     -4.711867      4.430629
  C      -8.840722     -4.118644      4.672300
  C      -9.733358     -4.550977      5.766253
  O     -10.915514     -4.212368      5.849583
  C      -9.136058     -5.396822      6.884044
  O      -7.989427     -5.465696      7.246767
  F     -10.096529     -6.092682      7.547831
  C      -9.271079     -3.064536      3.834320
  C      -8.451279     -2.612079      2.817052
  C      -7.174776     -3.170901      2.602639
  C      -6.336824     -2.661207      1.502111
  O      -6.687371     -1.781654      0.720482
  C      -3.376348     -5.326510      7.319695
  C      -3.837047     -6.239197      8.277363
  C      -3.674581     -6.026601      9.657432
  C      -4.174366     -6.940755     10.699679
  O      -4.210774     -6.626385     11.897138
  C      -4.675739     -8.317408     10.289497
  O      -4.538173     -8.911156      9.252763
  F      -5.328899     -8.916798     11.327641
  C      -3.027178     -4.842640     10.103427
  C      -2.556057     -3.936500      9.184163
  C      -2.720751     -4.136682      7.787873
  C      -2.160601     -3.175691      6.899887
  O      -2.346698     -3.108674      5.650835
  H      -0.441685     -2.580614      1.579603
  H      -2.286854      1.093684      0.346993
  H      -4.207594      0.640232      1.850134
  H      -5.222964     -0.534273      3.562426
  H      -7.252233     -5.556616      5.028968
  H     -10.249095     -2.619302      4.018188
  H      -8.767298     -1.799427      2.160572
  H      -5.330515     -3.130668      1.412390
  H      -4.353499     -7.136215      7.949729
  H      -2.911185     -4.683467     11.174718
  H      -2.039159     -3.031894      9.514589
  H      -1.493974     -2.416719      7.349916
  N      -5.384421     -3.757111      6.204748
  H      -4.907047     -3.355397      7.016912
  H      -5.917885     -4.567434      6.537779
  H      -6.046522     -3.056602      5.862959
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.495999761208
  N      -2.566146     -3.513422      3.021270
  C      -1.502814     -4.452992      2.637222
  C      -1.730525     -5.802153      3.278892
  N      -3.184120     -6.014381      3.395585
  C      -3.853699     -6.086067      2.068843
  C      -5.325099     -5.801373      2.280668
  N      -5.430575     -4.783764      3.321170
  Mo     -3.926022     -4.163082      4.483333
  N      -3.479222     -5.595952      5.952062
  C      -3.136185     -6.980087      5.614361
  C      -3.512197     -7.223437      4.181261
  H      -3.662991     -7.714869      6.241646
  H      -2.058235     -7.152183      5.790981
  H      -4.594075     -7.386673      4.099922
  H      -2.994187     -8.101102      3.759551
  H      -5.781237     -5.465823      1.333260
  H      -5.888396     -6.708199      2.573027
  H      -3.414752     -5.324076      1.417740
  H      -3.680406     -7.074479      1.613362
  H      -0.507000     -4.093205      2.941264
  H      -1.480316     -4.539590      1.536954
  H      -1.306747     -5.825015      4.289983
  H      -1.256262     -6.603820      2.685779
  C      -2.437388     -2.278249      2.445240
  C      -1.317743     -1.933323      1.650272
  C      -1.257388     -0.749465      0.913582
  C      -0.024105     -0.505427      0.154068
  O       0.948710     -1.257395      0.111783
  C       0.053240      0.762097     -0.703235
  O      -0.679469      1.093830     -1.584659
  F       1.175571      1.480609     -0.406521
  C      -2.330820      0.182555      0.944410
  C      -3.395311     -0.077553      1.767313
  C      -3.461711     -1.258081      2.561825
  C      -4.490767     -1.349988      3.499306
  O      -4.606217     -2.295008      4.376268
  C      -6.731180     -4.222647      3.441995
  C      -7.588947     -4.699413      4.431857
  C      -8.837536     -4.100504      4.668278
  C      -9.733004     -4.521283      5.764363
  O     -10.911815     -4.170829      5.847949
  C      -9.144173     -5.371539      6.883342
  O      -7.999035     -5.449231      7.248608
  F     -10.111849     -6.059424      7.545035
  C      -9.263017     -3.050334      3.822681
  C      -8.440576     -2.607685      2.803445
  C      -7.165354     -3.171711      2.594095
  C      -6.323682     -2.671152      1.492515
  O      -6.671329     -1.798162      0.702161
  C      -3.376991     -5.331174      7.324121
  C      -3.837900     -6.245490      8.279862
  C      -3.676838     -6.034672      9.660484
  C      -4.176329     -6.952640     10.698695
  O      -4.221363     -6.641275     11.896602
  C      -4.660299     -8.334506     10.283882
  O      -4.496778     -8.930946      9.252479
  F      -5.328251     -8.935573     11.311413
  C      -3.033017     -4.849882     10.108880
  C      -2.561883     -3.941939      9.191395
  C      -2.723423     -4.140865      7.794415
  C      -2.163115     -3.177865      6.908435
  O      -2.346006     -3.110784      5.658685
  H      -0.447728     -2.580660      1.575445
  H      -2.303680      1.088101      0.340480
  H      -4.220061      0.633205      1.848196
  H      -5.227946     -0.539994      3.566235
  H      -7.254189     -5.541056      5.036364
  H     -10.239646     -2.600413      4.002505
  H      -8.753079     -1.798364      2.141142
  H      -5.317233     -3.141517      1.409624
  H      -4.352565     -7.142974      7.950314
  H      -2.918954     -4.692050     11.180626
  H      -2.047008     -3.036773      9.523480
  H      -1.499794     -2.417335      7.360622
  N      -5.381138     -3.759701      6.210456
  H      -4.902060     -3.343976      7.014558
  H      -5.902833     -4.572139      6.556034
  H      -6.053404     -3.070599      5.865484
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.496510988715
  N      -2.542934     -3.499675      3.042160
  C      -1.464478     -4.432785      2.689671
  C      -1.712829     -5.785122      3.318307
  N      -3.170653     -5.985726      3.407715
  C      -3.824967     -6.030026      2.071222
  C      -5.298104     -5.739290      2.268922
  N      -5.413276     -4.742985      3.331010
  Mo     -3.910319     -4.140731      4.499417
  N      -3.489440     -5.583552      5.962183
  C      -3.163619     -6.971408      5.617636
  C      -3.523395     -7.198162      4.177343
  H      -3.712089     -7.699652      6.233198
  H      -2.091006     -7.160659      5.807971
  H      -4.605880     -7.347366      4.080426
  H      -3.010022     -8.077724      3.753909
  H      -5.742911     -5.379976      1.325003
  H      -5.870110     -6.647141      2.540631
  H      -3.374340     -5.257172      1.441197
  H      -3.650189     -7.010972      1.600294
  H      -0.481152     -4.065206      3.025086
  H      -1.407944     -4.516990      1.590521
  H      -1.309773     -5.819586      4.337238
  H      -1.236615     -6.587431      2.727520
  C      -2.425313     -2.276233      2.438165
  C      -1.320291     -1.952835      1.615163
  C      -1.265361     -0.781023      0.858420
  C      -0.050779     -0.561350      0.063925
  O       0.912278     -1.325137      0.005649
  C       0.020482      0.694434     -0.810918
  O      -0.718667      1.009575     -1.693400
  F       1.181535      1.376710     -0.586237
  C      -2.330561      0.159556      0.902451
  C      -3.380627     -0.081258      1.749155
  C      -3.443471     -1.251762      2.559310
  C      -4.458209     -1.326475      3.513202
  O      -4.572805     -2.265189      4.396658
  C      -6.718216     -4.194110      3.462813
  C      -7.576247     -4.710210      4.432767
  C      -8.838360     -4.141902      4.669687
  C      -9.741726     -4.617763      5.735297
  O     -10.921918     -4.274749      5.830833
  C      -9.150877     -5.507748      6.823408
  O      -8.008352     -5.580711      7.197324
  F     -10.125704     -6.172222      7.497253
  C      -9.270745     -3.071882      3.853004
  C      -8.445682     -2.586048      2.855880
  C      -7.160220     -3.124886      2.640367
  C      -6.312400     -2.574855      1.567558
  O      -6.674696     -1.703429      0.781980
  C      -3.393228     -5.326131      7.336585
  C      -3.868950     -6.240799      8.284500
  C      -3.718805     -6.036525      9.667750
  C      -4.233635     -6.957641     10.693945
  O      -4.242730     -6.674038     11.899802
  C      -4.673667     -8.351679     10.269233
  O      -4.493538     -8.933111      9.231888
  F      -5.317231     -8.984582     11.293153
  C      -3.068375     -4.859588     10.125826
  C      -2.580962     -3.952147      9.216360
  C      -2.732807     -4.142426      7.816531
  C      -2.157927     -3.179714      6.939998
  O      -2.332658     -3.105320      5.689279
  H      -0.460621     -2.613139      1.530481
  H      -2.310045      1.057232      0.286617
  H      -4.197139      0.638278      1.835918
  H      -5.186136     -0.508981      3.589650
  H      -7.235640     -5.565511      5.013875
  H     -10.256259     -2.642856      4.035334
  H      -8.763099     -1.760152      2.216729
  H      -5.304192     -3.039002      1.471320
  H      -4.387762     -7.133467      7.947194
  H      -2.962919     -4.706932     11.199294
  H      -2.061047     -3.053290      9.557249
  H      -1.492201     -2.425851      7.399393
  N      -5.373255     -3.727922      6.221256
  H      -4.889804     -3.318911      7.026109
  H      -5.905342     -4.532360      6.566924
  H      -6.036660     -3.031509      5.874534
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.497017610258
  N      -2.521130     -3.487250      3.063285
  C      -1.423118     -4.409436      2.747643
  C      -1.689335     -5.767106      3.359655
  N      -3.150406     -5.960178      3.416627
  C      -3.786293     -5.978327      2.070054
  C      -5.262392     -5.686927      2.251328
  N      -5.393273     -4.711737      3.333750
  Mo     -3.896676     -4.126547      4.511900
  N      -3.503759     -5.579455      5.966822
  C      -3.190397     -6.969743      5.614572
  C      -3.526698     -7.178212      4.165826
  H      -3.762169     -7.692286      6.214604
  H      -2.124185     -7.174237      5.823207
  H      -4.608665     -7.315473      4.049128
  H      -3.013962     -8.057078      3.740366
  H      -5.694635     -5.303814      1.311156
  H      -5.841183     -6.596721      2.501599
  H      -3.325894     -5.192886      1.463285
  H      -3.605522     -6.950772      1.583942
  H      -0.457847     -4.027784      3.119948
  H      -1.325977     -4.490737      1.651412
  H      -1.311191     -5.813318      4.387284
  H      -1.207575     -6.568226      2.771748
  C      -2.415274     -2.274860      2.433641
  C      -1.325980     -1.972333      1.583166
  C      -1.274567     -0.808925      0.812495
  C      -0.081588     -0.611795     -0.017131
  O       0.866299     -1.391750     -0.103978
  C      -0.016038      0.635672     -0.904832
  O      -0.803678      0.984066     -1.731589
  F       1.129631      1.343457     -0.677550
  C      -2.328292      0.142785      0.876034
  C      -3.363142     -0.080509      1.745639
  C      -3.424670     -1.244832      2.565451
  C      -4.426789     -1.306506      3.532906
  O      -4.545178     -2.244066      4.416564
  C      -6.703306     -4.176273      3.469591
  C      -7.543739     -4.691804      4.455534
  C      -8.814530     -4.144131      4.692038
  C      -9.702014     -4.624247      5.767977
  O     -10.885863     -4.298213      5.875534
  C      -9.081139     -5.486826      6.864325
  O      -7.924822     -5.575558      7.189062
  F     -10.032192     -6.184447      7.537296
  C      -9.270645     -3.092106      3.865167
  C      -8.462386     -2.605995      2.854730
  C      -7.170098     -3.126658      2.633434
  C      -6.343517     -2.584848      1.540121
  O      -6.722071     -1.722183      0.752376
  C      -3.417522     -5.331286      7.344276
  C      -3.903935     -6.251304      8.281235
  C      -3.766369     -6.057307      9.668014
  C      -4.287582     -6.989904     10.678534
  O      -4.306083     -6.722439     11.888379
  C      -4.703114     -8.387174     10.237221
  O      -4.487262     -8.962950      9.203419
  F      -5.345905     -9.040141     11.248881
  C      -3.119612     -4.884161     10.139141
  C      -2.619177     -3.972760      9.240891
  C      -2.755999     -4.152423      7.837413
  C      -2.166991     -3.187085      6.974037
  O      -2.329252     -3.104751      5.721839
  H      -0.478888     -2.647197      1.485438
  H      -2.312856      1.036293      0.253763
  H      -4.169423      0.649278      1.842019
  H      -5.143745     -0.480767      3.623428
  H      -7.183013     -5.530168      5.048228
  H     -10.261976     -2.677226      4.048691
  H      -8.798998     -1.794620      2.206773
  H      -5.327855     -3.031946      1.443146
  H      -4.420631     -7.141493      7.933456
  H      -3.024817     -4.738690     11.214715
  H      -2.099853     -3.078450      9.594038
  H      -1.502892     -2.438160      7.443335
  N      -5.376091     -3.709482      6.223776
  H      -4.892814     -3.302638      7.029807
  H      -5.914600     -4.508250      6.570775
  H      -6.034486     -3.010576      5.873214
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.497236147506
  N      -2.508479     -3.476708      3.076069
  C      -1.396071     -4.390792      2.784167
  C      -1.668002     -5.753491      3.385038
  N      -3.129799     -5.946028      3.421231
  C      -3.751799     -5.950669      2.068269
  C      -5.230175     -5.662904      2.237254
  N      -5.375576     -4.703129      3.333767
  Mo     -3.886279     -4.123567      4.519019
  N      -3.506348     -5.582851      5.966879
  C      -3.200324     -6.974301      5.609511
  C      -3.518348     -7.169488      4.154862
  H      -3.788495     -7.694088      6.196662
  H      -2.139258     -7.189551      5.832281
  H      -4.599304     -7.301295      4.023871
  H      -3.003377     -8.045981      3.727550
  H      -5.651591     -5.263896      1.299076
  H      -5.812034     -6.575463      2.469133
  H      -3.286228     -5.157564      1.476191
  H      -3.565170     -6.917639      1.573691
  H      -0.444597     -3.997092      3.179395
  H      -1.272829     -4.472729      1.691234
  H      -1.304703     -5.806322      4.417544
  H      -1.180606     -6.551963      2.798423
  C      -2.417262     -2.270802      2.429636
  C      -1.338241     -1.969815      1.565155
  C      -1.298325     -0.810844      0.786867
  C      -0.117296     -0.617651     -0.059577
  O       0.829357     -1.398389     -0.156239
  C      -0.056729      0.631750     -0.945007
  O      -0.829192      0.957689     -1.795014
  F       1.123689      1.297302     -0.774475
  C      -2.352216      0.139896      0.860948
  C      -3.375738     -0.081229      1.744029
  C      -3.427366     -1.242739      2.568793
  C      -4.418688     -1.300879      3.547201
  O      -4.533955     -2.238661      4.430500
  C      -6.689617     -4.178792      3.467565
  C      -7.516610     -4.686865      4.468615
  C      -8.788850     -4.144480      4.710758
  C      -9.662224     -4.609185      5.805857
  O     -10.857982     -4.323549      5.894841
  C      -9.025747     -5.434401      6.924497
  O      -7.870245     -5.487325      7.260705
  F      -9.967196     -6.124812      7.616925
  C      -9.262854     -3.112961      3.868216
  C      -8.467305     -2.634006      2.844440
  C      -7.171583     -3.144735      2.620514
  C      -6.358826     -2.612376      1.512427
  O      -6.732451     -1.727535      0.747296
  C      -3.425185     -5.342106      7.346172
  C      -3.913360     -6.268698      8.275386
  C      -3.779176     -6.085114      9.664369
  C      -4.297555     -7.028431     10.665633
  O      -4.381482     -6.748899     11.870183
  C      -4.755590     -8.407813     10.208319
  O      -4.540406     -8.987463      9.176599
  F      -5.473002     -9.027408     11.190304
  C      -3.139293     -4.912329     10.144691
  C      -2.636536     -3.994741      9.254272
  C      -2.765694     -4.165793      7.848748
  C      -2.172774     -3.195101      6.994663
  O      -2.328552     -3.106121      5.741896
  H      -0.490239     -2.642125      1.463113
  H      -2.345271      1.032378      0.237093
  H      -4.180753      0.649021      1.847652
  H      -5.130719     -0.472006      3.648889
  H      -7.141907     -5.510476      5.072039
  H     -10.256294     -2.703712      4.053217
  H      -8.816831     -1.835455      2.187376
  H      -5.328475     -3.027910      1.433977
  H      -4.427637     -7.157211      7.920765
  H      -3.048415     -4.773420     11.221540
  H      -2.120424     -3.101947      9.615925
  H      -1.511588     -2.448039      7.470791
  N      -5.377869     -3.710506      6.225446
  H      -4.898461     -3.299114      7.031642
  H      -5.914613     -4.510156      6.575530
  H      -6.038671     -3.015311      5.872200
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.497490126042
  N      -2.496911     -3.476784      3.074259
  C      -1.386082     -4.398217      2.791851
  C      -1.668221     -5.759122      3.393794
  N      -3.131465     -5.940330      3.424474
  C      -3.745782     -5.938866      2.068005
  C      -5.222367     -5.638870      2.228716
  N      -5.369304     -4.687823      3.334232
  Mo     -3.877014     -4.115266      4.518620
  N      -3.506166     -5.575666      5.966434
  C      -3.222395     -6.972235      5.611673
  C      -3.534869     -7.161241      4.154574
  H      -3.827095     -7.682589      6.193854
  H      -2.166870     -7.206577      5.841097
  H      -4.616475     -7.281288      4.017954
  H      -3.026855     -8.042160      3.728340
  H      -5.631605     -5.228755      1.290246
  H      -5.813056     -6.548531      2.447593
  H      -3.268721     -5.150873      1.478925
  H      -3.567433     -6.907495      1.573836
  H      -0.435759     -4.007780      3.192160
  H      -1.256704     -4.487521      1.700723
  H      -1.308557     -5.813424      4.427563
  H      -1.184867     -6.561366      2.809324
  C      -2.406506     -2.276658      2.418022
  C      -1.329327     -1.977252      1.549621
  C      -1.293652     -0.824339      0.762806
  C      -0.114082     -0.636777     -0.087670
  O       0.832139     -1.418294     -0.180197
  C      -0.059558      0.602294     -0.988716
  O      -0.857229      0.943887     -1.808539
  F       1.107330      1.289098     -0.809506
  C      -2.347441      0.127492      0.832355
  C      -3.366925     -0.088140      1.721309
  C      -3.415094     -1.244860      2.552981
  C      -4.399143     -1.291197      3.539582
  O      -4.514201     -2.225035      4.426793
  C      -6.685963     -4.175528      3.477713
  C      -7.519852     -4.728407      4.448551
  C      -8.795361     -4.199426      4.704386
  C      -9.677569     -4.713053      5.771213
  O     -10.881169     -4.457315      5.841452
  C      -9.047669     -5.564344      6.874566
  O      -7.900527     -5.598933      7.241826
  F      -9.996128     -6.255596      7.555794
  C      -9.267143     -3.137035      3.900096
  C      -8.463207     -2.610393      2.906404
  C      -7.162856     -3.104870      2.675485
  C      -6.332043     -2.502778      1.617360
  O      -6.714347     -1.611175      0.864927
  C      -3.420977     -5.332722      7.344668
  C      -3.915809     -6.253177      8.276470
  C      -3.778615     -6.068298      9.664809
  C      -4.307700     -7.000715     10.671549
  O      -4.382329     -6.714008     11.874971
  C      -4.809018     -8.366253     10.219668
  O      -4.619035     -8.953858      9.187614
  F      -5.531892     -8.964907     11.210706
  C      -3.125640     -4.901344     10.142095
  C      -2.617165     -3.989529      9.249088
  C      -2.751462     -4.161569      7.844551
  C      -2.153566     -3.196358      6.988182
  O      -2.311867     -3.106153      5.735884
  H      -0.476951     -2.644043      1.451768
  H      -2.341355      1.016650      0.203966
  H      -4.170829      0.643319      1.825070
  H      -5.104979     -0.457171      3.643076
  H      -7.149423     -5.579300      5.015623
  H     -10.264009     -2.739617      4.092471
  H      -8.807913     -1.782046      2.284699
  H      -5.311703     -2.935605      1.507020
  H      -4.440185     -7.136335      7.924910
  H      -3.031585     -4.760495     11.218382
  H      -2.093166     -3.100473      9.608818
  H      -1.484800     -2.454621      7.462140
  N      -5.361108     -3.685927      6.228577
  H      -4.882898     -3.266746      7.031598
  H      -5.898290     -4.483053      6.586930
  H      -6.023247     -2.993146      5.872860
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.497672152481
  N      -2.491874     -3.466865      3.079206
  C      -1.381167     -4.391207      2.803391
  C      -1.672032     -5.753665      3.398383
  N      -3.136113     -5.929115      3.420182
  C      -3.741860     -5.924274      2.059886
  C      -5.218222     -5.619643      2.212287
  N      -5.369565     -4.671973      3.321146
  Mo     -3.882352     -4.104165      4.513674
  N      -3.521451     -5.569477      5.959985
  C      -3.250345     -6.968071      5.604974
  C      -3.550267     -7.150089      4.144088
  H      -3.869649     -7.673547      6.178049
  H      -2.200191     -7.215422      5.844932
  H      -4.630944     -7.265603      3.997028
  H      -3.042275     -8.032176      3.720235
  H      -5.618593     -5.204571      1.272224
  H      -5.813746     -6.527661      2.423314
  H      -3.258244     -5.138531      1.473597
  H      -3.565565     -6.893517      1.566253
  H      -0.432889     -4.004724      3.211221
  H      -1.244090     -4.480818      1.713330
  H      -1.317707     -5.815298      4.433672
  H      -1.188984     -6.554710      2.812178
  C      -2.394895     -2.267986      2.423782
  C      -1.311619     -1.968381      1.562847
  C      -1.273198     -0.819503      0.770596
  C      -0.087794     -0.637418     -0.074219
  O       0.860277     -1.418467     -0.150420
  C      -0.030633      0.593081     -0.986710
  O      -0.820665      0.921250     -1.819179
  F       1.163853      1.240731     -0.854790
  C      -2.328253      0.132333      0.829784
  C      -3.350732     -0.079316      1.716265
  C      -3.401828     -1.233134      2.551640
  C      -4.388600     -1.274994      3.535869
  O      -4.509456     -2.208697      4.422757
  C      -6.692345     -4.178354      3.473216
  C      -7.509955     -4.741846      4.451274
  C      -8.787960     -4.226963      4.721643
  C      -9.647723     -4.749852      5.801241
  O     -10.849141     -4.494208      5.898939
  C      -8.979442     -5.559279      6.912080
  O      -7.815358     -5.603257      7.221475
  F      -9.892528     -6.279780      7.611428
  C      -9.280115     -3.168109      3.925169
  C      -8.493467     -2.633366      2.921762
  C      -7.190994     -3.114747      2.675907
  C      -6.382362     -2.507359      1.603898
  O      -6.789089     -1.628542      0.849175
  C      -3.438782     -5.328465      7.338350
  C      -3.940940     -6.246845      8.268529
  C      -3.807363     -6.062777      9.657053
  C      -4.350838     -6.986852     10.664519
  O      -4.360596     -6.721864     11.874965
  C      -4.828800     -8.361893     10.218587
  O      -4.653858     -8.938252      9.177634
  F      -5.491545     -8.990813     11.232522
  C      -3.142996     -4.903408     10.137341
  C      -2.627450     -3.993945      9.246018
  C      -2.763416     -4.162625      7.841713
  C      -2.160008     -3.198768      6.988022
  O      -2.317736     -3.103826      5.736144
  H      -0.455579     -2.632154      1.475205
  H      -2.319865      1.017907      0.196663
  H      -4.155370      0.652147      1.813474
  H      -5.091751     -0.438348      3.636285
  H      -7.122899     -5.588695      5.014916
  H     -10.278823     -2.781390      4.129363
  H      -8.854611     -1.809656      2.303339
  H      -5.372122     -2.952668      1.458358
  H      -4.471348     -7.125608      7.915476
  H      -3.049802     -4.764064     11.213848
  H      -2.097315     -3.109159      9.607386
  H      -1.486713     -2.462690      7.464387
  N      -5.372890     -3.672373      6.218789
  H      -4.897944     -3.260969      7.027772
  H      -5.919747     -4.467601      6.568073
  H      -6.026359     -2.971974      5.861629
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.497646220506
  N      -2.484188     -3.459405      3.082832
  C      -1.368708     -4.380611      2.819185
  C      -1.665994     -5.745992      3.405943
  N      -3.130613     -5.919522      3.416219
  C      -3.728305     -5.910380      2.052110
  C      -5.205536     -5.604116      2.196463
  N      -5.362893     -4.662204      3.309879
  Mo     -3.881910     -4.097167      4.509411
  N      -3.532148     -5.566172      5.953936
  C      -3.266579     -6.965647      5.597649
  C      -3.552111     -7.142128      4.132979
  H      -3.897771     -7.668116      6.161352
  H      -2.221045     -7.220923      5.849163
  H      -4.631331     -7.256548      3.975239
  H      -3.041020     -8.023381      3.711079
  H      -5.598790     -5.182099      1.256271
  H      -5.804706     -6.511633      2.398909
  H      -3.240578     -5.123957      1.470146
  H      -3.550565     -6.878900      1.557474
  H      -0.427089     -3.991435      3.239807
  H      -1.217621     -4.468145      1.730734
  H      -1.320059     -5.814477      4.443637
  H      -1.180291     -6.544892      2.818989
  C      -2.386026     -2.264319      2.423023
  C      -1.301602     -1.970528      1.562217
  C      -1.262563     -0.826778      0.762472
  C      -0.077539     -0.651995     -0.084539
  O       0.869102     -1.435175     -0.156027
  C      -0.020902      0.569939     -1.008565
  O      -0.829494      0.913109     -1.816994
  F       1.163891      1.233327     -0.869408
  C      -2.317471      0.125761      0.816114
  C      -3.339947     -0.079627      1.704258
  C      -3.392318     -1.228961      2.545793
  C      -4.379678     -1.266967      3.529820
  O      -4.503993     -2.198740      4.418208
  C      -6.690744     -4.184211      3.469319
  C      -7.490285     -4.751554      4.460130
  C      -8.770771     -4.250435      4.742254
  C      -9.606746     -4.774578      5.839095
  O     -10.809740     -4.533568      5.955261
  C      -8.905409     -5.560935      6.945034
  O      -7.738187     -5.563342      7.246086
  F      -9.802596     -6.226285      7.715791
  C      -9.284337     -3.201136      3.946697
  C      -8.515757     -2.662973      2.931067
  C      -7.210939     -3.131403      2.671508
  C      -6.424424     -2.525320      1.582473
  O      -6.820948     -1.600140      0.879241
  C      -3.455437     -5.328083      7.333070
  C      -3.964623     -6.246695      8.259289
  C      -3.838264     -6.064861      9.648695
  C      -4.390768     -6.989163     10.650794
  O      -4.386179     -6.736164     11.863795
  C      -4.861642     -8.364532     10.198171
  O      -4.694212     -8.929629      9.149821
  F      -5.520760     -9.002437     11.208777
  C      -3.171208     -4.909429     10.134573
  C      -2.648487     -3.999962      9.247301
  C      -2.779212     -4.165013      7.841979
  C      -2.169274     -3.200877      6.993164
  O      -2.321850     -3.102665      5.740820
  H      -0.446100     -2.636462      1.479489
  H      -2.309416      1.006766      0.176660
  H      -4.144489      0.652586      1.796396
  H      -5.080547     -0.428163      3.628549
  H      -7.084731     -5.587747      5.027418
  H     -10.284652     -2.824241      4.161120
  H      -8.894047     -1.847560      2.311923
  H      -5.389029     -2.918198      1.465950
  H      -4.495271     -7.124104      7.902473
  H      -3.082182     -4.772778     11.211758
  H      -2.116747     -3.117864      9.612752
  H      -1.495941     -2.467729      7.473894
  N      -5.381758     -3.664502      6.207453
  H      -4.909305     -3.255755      7.019220
  H      -5.933607     -4.457689      6.552582
  H      -6.030598     -2.961276      5.847406
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498174947056
  N      -2.475668     -3.454379      3.081885
  C      -1.359248     -4.376287      2.826370
  C      -1.662613     -5.742155      3.410656
  N      -3.127976     -5.909546      3.417384
  C      -3.723843     -5.893317      2.052321
  C      -5.200216     -5.580227      2.195126
  N      -5.356386     -4.647173      3.316099
  Mo     -3.871646     -4.087280      4.512278
  N      -3.528956     -5.558265      5.954426
  C      -3.272838     -6.959478      5.596643
  C      -3.555669     -7.132025      4.130685
  H      -3.911634     -7.657453      6.157222
  H      -2.230234     -7.223358      5.851473
  H      -4.635082     -7.241473      3.970815
  H      -3.047434     -8.014247      3.707486
  H      -5.588897     -5.147729      1.257624
  H      -5.804669     -6.486211      2.388860
  H      -3.231445     -5.107383      1.473439
  H      -3.550065     -6.861248      1.555078
  H      -0.421273     -3.985766      3.254552
  H      -1.200030     -4.464006      1.739200
  H      -1.320259     -5.813868      4.449288
  H      -1.179081     -6.542351      2.823646
  C      -2.379039     -2.263462      2.415115
  C      -1.299196     -1.977619      1.546141
  C      -1.261379     -0.836822      0.742005
  C      -0.081729     -0.669324     -0.113645
  O       0.862382     -1.455343     -0.188626
  C      -0.023717      0.552021     -1.038551
  O      -0.828444      0.889650     -1.853243
  F       1.169849      1.203189     -0.914331
  C      -2.312355      0.119778      0.799566
  C      -3.330331     -0.079270      1.694429
  C      -3.382313     -1.225823      2.539951
  C      -4.363702     -1.257485      3.530266
  O      -4.488211     -2.186439      4.420951
  C      -6.685747     -4.176946      3.485697
  C      -7.480920     -4.765004      4.468594
  C      -8.765082     -4.277696      4.758696
  C      -9.599774     -4.826407      5.845342
  O     -10.810392     -4.617630      5.947816
  C      -8.901562     -5.645668      6.929790
  O      -7.732835     -5.672253      7.224744
  F      -9.798115     -6.360090      7.655478
  C      -9.285846     -3.220023      3.979012
  C      -8.520683     -2.659167      2.973142
  C      -7.212159     -3.113248      2.706317
  C      -6.425829     -2.478420      1.633492
  O      -6.837022     -1.562605      0.926495
  C      -3.450963     -5.321847      7.333654
  C      -3.965046     -6.238882      8.258691
  C      -3.838563     -6.059450      9.648437
  C      -4.393289     -6.985405     10.647843
  O      -4.445841     -6.712165     11.855411
  C      -4.924414     -8.336278     10.185875
  O      -4.757631     -8.914466      9.144607
  F      -5.634465     -8.939421     11.183298
  C      -3.169582     -4.905682     10.135566
  C      -2.642040     -3.997678      9.249489
  C      -2.770686     -4.161377      7.843511
  C      -2.155567     -3.199272      6.995713
  O      -2.306692     -3.099987      5.743205
  H      -0.447260     -2.647753      1.459374
  H      -2.304950      0.999086      0.157794
  H      -4.131532      0.656301      1.789476
  H      -5.060049     -0.415133      3.631601
  H      -7.069844     -5.607180      5.021901
  H     -10.289010     -2.853789      4.198649
  H      -8.904203     -1.835251      2.368605
  H      -5.395602     -2.878582      1.494863
  H      -4.498240     -7.114448      7.901053
  H      -3.080444     -4.770524     11.212926
  H      -2.107761     -3.117785      9.616446
  H      -1.479656     -2.468895      7.477046
  N      -5.365322     -3.645133      6.213185
  H      -4.889636     -3.230924      7.020273
  H      -5.915707     -4.435424      6.566658
  H      -6.016308     -2.944236      5.852676
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498200733586
  N      -2.467004     -3.448350      3.080805
  C      -1.351046     -4.373523      2.831520
  C      -1.661835     -5.740551      3.409566
  N      -3.127584     -5.902503      3.409502
  C      -3.717369     -5.882872      2.042049
  C      -5.193488     -5.565095      2.179362
  N      -5.351757     -4.636422      3.303731
  Mo     -3.870249     -4.080033      4.504638
  N      -3.536563     -5.555222      5.944785
  C      -3.290502     -6.957681      5.586451
  C      -3.563323     -7.125066      4.117751
  H      -3.940636     -7.651340      6.139716
  H      -2.252671     -7.231901      5.849502
  H      -4.641827     -7.231482      3.949776
  H      -3.054695     -8.007886      3.696324
  H      -5.575079     -5.126804      1.241618
  H      -5.802249     -6.469555      2.365659
  H      -3.219572     -5.099077      1.465069
  H      -3.545988     -6.851321      1.545126
  H      -0.414954     -3.986915      3.266735
  H      -1.184867     -4.461085      1.745624
  H      -1.323903     -5.818843      4.449232
  H      -1.178922     -6.539775      2.820816
  C      -2.366670     -2.258015      2.413599
  C      -1.281416     -1.969142      1.551565
  C      -1.242748     -0.830555      0.744573
  C      -0.057089     -0.662499     -0.103453
  O       0.889763     -1.446140     -0.166993
  C      -0.000696      0.550913     -1.038959
  O      -0.809290      0.886025     -1.850821
  F       1.195388      1.198759     -0.925810
  C      -2.297029      0.123238      0.792751
  C      -3.318239     -0.075482      1.683844
  C      -3.371198     -1.220040      2.531979
  C      -4.353545     -1.248549      3.521261
  O      -4.480404     -2.175777      4.413319
  C      -6.685612     -4.184194      3.485491
  C      -7.461076     -4.783523      4.476983
  C      -8.747610     -4.312830      4.783924
  C      -9.560841     -4.869126      5.883500
  O     -10.774469     -4.682578      5.993463
  C      -8.831751     -5.629988      6.989494
  O      -7.662370     -5.604727      7.283629
  F      -9.702242     -6.341116      7.749388
  C      -9.293063     -3.264731      4.008048
  C      -8.546604     -2.692018      2.994629
  C      -7.234208     -3.126507      2.714583
  C      -6.467625     -2.479016      1.635380
  O      -6.906961     -1.583747      0.919146
  C      -3.462322     -5.320833      7.324061
  C      -3.984932     -6.235932      8.246360
  C      -3.863373     -6.057940      9.636532
  C      -4.431161     -6.977805     10.635043
  O      -4.467051     -6.709631     11.844093
  C      -4.968991     -8.326531     10.174667
  O      -4.831838     -8.893425      9.123017
  F      -5.696994     -8.916534     11.166878
  C      -3.187008     -4.910027     10.127523
  C      -2.651103     -4.004270      9.244157
  C      -2.777588     -4.165158      7.837937
  C      -2.156164     -3.204353      6.993286
  O      -2.305104     -3.101050      5.740979
  H      -0.424979     -2.633999      1.473625
  H      -2.288220      1.000588      0.148478
  H      -4.121119      0.658869      1.774010
  H      -5.049033     -0.405023      3.619095
  H      -7.031039     -5.619322      5.025319
  H     -10.298749     -2.912522      4.238900
  H      -8.948379     -1.873378      2.394862
  H      -5.447304     -2.890487      1.461132
  H      -4.522926     -7.107100      7.886161
  H      -3.100717     -4.776378     11.205280
  H      -2.112665     -3.127982      9.613736
  H      -1.476755     -2.479153      7.477531
  N      -5.368043     -3.635127      6.201435
  H      -4.894533     -3.226065      7.012442
  H      -5.924917     -4.424741      6.548682
  H      -6.012917     -2.928941      5.839938
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498362641604
  N      -2.455340     -3.441918      3.077340
  C      -1.342662     -4.374320      2.838005
  C      -1.666758     -5.740680      3.411259
  N      -3.133602     -5.890218      3.405165
  C      -3.717261     -5.864418      2.035265
  C      -5.191518     -5.534324      2.166838
  N      -5.348340     -4.613152      3.297623
  Mo     -3.865382     -4.063073      4.499152
  N      -3.547391     -5.541882      5.938537
  C      -3.318519     -6.947235      5.581018
  C      -3.582356     -7.110224      4.109706
  H      -3.983490     -7.632383      6.127657
  H      -2.287197     -7.236845      5.852842
  H      -4.660349     -7.209462      3.934143
  H      -3.077160     -7.996184      3.690795
  H      -5.563221     -5.086028      1.229788
  H      -5.809013     -6.434781      2.342441
  H      -3.210215     -5.085411      1.459938
  H      -3.553014     -6.834255      1.538743
  H      -0.408388     -3.993435      3.281570
  H      -1.167577     -4.464231      1.753923
  H      -1.333250     -5.826702      4.451810
  H      -1.188535     -6.541575      2.821030
  C      -2.349867     -2.256152      2.403392
  C      -1.260358     -1.971835      1.544603
  C      -1.220450     -0.839820      0.728686
  C      -0.030797     -0.678008     -0.115630
  O       0.917068     -1.461333     -0.166829
  C       0.026692      0.525194     -1.063924
  O      -0.778032      0.847912     -1.884566
  F       1.226460      1.167543     -0.962326
  C      -2.275734      0.113692      0.764870
  C      -3.298652     -0.077499      1.655590
  C      -3.353259     -1.215450      2.512481
  C      -4.333134     -1.233176      3.504505
  O      -4.461959     -2.153330      4.403306
  C      -6.686694     -4.181712      3.497149
  C      -7.448938     -4.818577      4.475432
  C      -8.740487     -4.374960      4.801010
  C      -9.540519     -4.972444      5.888824
  O     -10.756697     -4.807020      6.006182
  C      -8.792610     -5.730186      6.983040
  O      -7.619351     -5.699099      7.262624
  F      -9.642975     -6.475668      7.732658
  C      -9.304294     -3.314369      4.055717
  C      -8.569855     -2.702524      3.056363
  C      -7.252603     -3.110566      2.759252
  C      -6.496373     -2.417585      1.701691
  O      -6.940751     -1.490846      1.030046
  C      -3.475107     -5.308151      7.317598
  C      -4.012990     -6.215761      8.238563
  C      -3.897040     -6.036459      9.628831
  C      -4.487842     -6.942666     10.626924
  O      -4.493157     -6.684540     11.838368
  C      -5.031506     -8.290425     10.170087
  O      -4.877373     -8.871006      9.128420
  F      -5.714765     -8.897819     11.183149
  C      -3.205686     -4.898408     10.121922
  C      -2.654898     -4.000330      9.239818
  C      -2.779560     -4.160202      7.833542
  C      -2.147245     -3.204951      6.990432
  O      -2.293584     -3.098886      5.738038
  H      -0.401277     -2.634039      1.477032
  H      -2.265033      0.985632      0.113404
  H      -4.101274      0.657960      1.739003
  H      -5.024298     -0.385348      3.596948
  H      -7.004160     -5.663100      4.998483
  H     -10.313958     -2.983012      4.299817
  H      -8.985248     -1.872498      2.482117
  H      -5.465938     -2.800495      1.521891
  H      -4.561851     -7.079379      7.877243
  H      -3.122643     -4.764365     11.199890
  H      -2.107272     -3.130208      9.610555
  H      -1.461333     -2.487149      7.476512
  N      -5.358602     -3.601778      6.195549
  H      -4.882312     -3.185360      7.001210
  H      -5.915844     -4.388059      6.551494
  H      -6.003110     -2.897558      5.829448
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498553358568
  N      -2.451462     -3.437630      3.073301
  C      -1.337962     -4.369456      2.840299
  C      -1.667250     -5.736635      3.409611
  N      -3.134645     -5.882172      3.400976
  C      -3.717514     -5.852463      2.030723
  C      -5.191540     -5.518769      2.161978
  N      -5.347689     -4.602433      3.296539
  Mo     -3.862459     -4.054427      4.495868
  N      -3.551805     -5.534731      5.933695
  C      -3.327077     -6.940801      5.575666
  C      -3.586924     -7.102217      4.103292
  H      -3.996782     -7.623170      6.119819
  H      -2.297854     -7.234606      5.850941
  H      -4.664506     -7.199948      3.924857
  H      -3.081765     -7.988291      3.684578
  H      -5.561148     -5.064701      1.226655
  H      -5.811647     -6.418352      2.333170
  H      -3.208157     -5.073925      1.456612
  H      -3.555416     -6.822183      1.533143
  H      -0.407091     -3.988318      3.291274
  H      -1.155380     -4.457145      1.757136
  H      -1.336526     -5.826606      4.450679
  H      -1.190328     -6.537594      2.818335
  C      -2.341995     -2.254082      2.398056
  C      -1.252105     -1.977870      1.537866
  C      -1.207064     -0.846881      0.720741
  C      -0.018396     -0.691767     -0.125884
  O       0.928216     -1.476684     -0.175311
  C       0.046572      0.513463     -1.071088
  O      -0.754653      0.840642     -1.893420
  F       1.241795      1.162119     -0.953633
  C      -2.257225      0.112238      0.757499
  C      -3.280793     -0.072851      1.648961
  C      -3.340944     -1.209825      2.506939
  C      -4.321006     -1.223805      3.498960
  O      -4.453787     -2.142454      4.398523
  C      -6.688455     -4.182832      3.507230
  C      -7.435124     -4.826667      4.493348
  C      -8.727698     -4.396292      4.830301
  C      -9.507146     -5.002476      5.927408
  O     -10.725136     -4.860176      6.058072
  C      -8.737128     -5.787068      6.985645
  O      -7.556530     -5.768571      7.233544
  F      -9.573751     -6.536470      7.746555
  C      -9.308058     -3.339119      4.093191
  C      -8.589884     -2.721138      3.085764
  C      -7.272577     -3.118406      2.773282
  C      -6.534782     -2.423260      1.704383
  O      -6.987017     -1.489184      1.048252
  C      -3.481400     -5.301836      7.313051
  C      -4.026105     -6.207031      8.232248
  C      -3.913529     -6.028340      9.622794
  C      -4.511007     -6.934272     10.616607
  O      -4.535848     -6.672981     11.827138
  C      -5.079059     -8.269100     10.150379
  O      -4.936454     -8.844145      9.104026
  F      -5.809757     -8.852379     11.144379
  C      -3.218436     -4.893594     10.118071
  C      -2.660842     -3.997877      9.237681
  C      -2.782236     -4.156681      7.830732
  C      -2.144327     -3.203651      6.989145
  O      -2.288034     -3.096689      5.736351
  H      -0.397755     -2.646901      1.468904
  H      -2.242651      0.983459      0.105049
  H      -4.079719      0.666680      1.732118
  H      -5.009327     -0.373504      3.590461
  H      -6.975423     -5.663593      5.016760
  H     -10.318014     -3.016741      4.347864
  H      -9.018950     -1.895277      2.515555
  H      -5.500002     -2.792263      1.520379
  H      -4.577832     -7.068571      7.869303
  H      -3.137402     -4.760505     11.196296
  H      -2.110328     -3.130411      9.610225
  H      -1.456683     -2.488434      7.476580
  N      -5.352015     -3.584457      6.193039
  H      -4.873780     -3.156241      6.991259
  H      -5.902197     -4.369398      6.561039
  H      -6.002904     -2.888193      5.823263
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498510556122
  N      -2.443352     -3.430420      3.070339
  C      -1.328388     -4.362015      2.844768
  C      -1.663796     -5.731720      3.405165
  N      -3.131363     -5.873575      3.390592
  C      -3.710530     -5.838955      2.019123
  C      -5.184879     -5.503012      2.147762
  N      -5.342765     -4.592868      3.286734
  Mo     -3.859535     -4.046708      4.488160
  N      -3.559275     -5.531895      5.922051
  C      -3.339222     -6.938079      5.561949
  C      -3.588499     -7.095132      4.087118
  H      -4.017311     -7.617784      6.099136
  H      -2.313898     -7.238040      5.844981
  H      -4.664623     -7.193102      3.900713
  H      -3.080352     -7.980089      3.669620
  H      -5.550140     -5.042100      1.213884
  H      -5.807784     -6.402049      2.311410
  H      -3.198280     -5.060236      1.447736
  H      -3.549078     -6.807947      1.519875
  H      -0.401831     -3.982325      3.305788
  H      -1.135819     -4.445976      1.763081
  H      -1.337356     -5.830015      4.446850
  H      -1.187050     -6.530362      2.810568
  C      -2.330747     -2.247825      2.394576
  C      -1.236358     -1.972176      1.539907
  C      -1.189019     -0.842769      0.720733
  C       0.004030     -0.687212     -0.119673
  O       0.950781     -1.472236     -0.164610
  C       0.068619      0.512516     -1.071704
  O      -0.732395      0.833531     -1.896772
  F       1.261578      1.165298     -0.955369
  C      -2.241121      0.114607      0.750127
  C      -3.268210     -0.069158      1.637705
  C      -3.330685     -1.204187      2.498306
  C      -4.311821     -1.216267      3.489006
  O      -4.445957     -2.132066      4.391154
  C      -6.687367     -4.191226      3.510472
  C      -7.409028     -4.840043      4.511802
  C      -8.702486     -4.427373      4.866257
  C      -9.452940     -5.034321      5.983319
  O     -10.672231     -4.916887      6.128490
  C      -8.647914     -5.766292      7.052329
  O      -7.467824     -5.693921      7.294278
  F      -9.456176     -6.498749      7.859103
  C      -9.311352     -3.386405      4.128884
  C      -8.617326     -2.762714      3.108006
  C      -7.297485     -3.139553      2.779873
  C      -6.584575     -2.440523      1.697318
  O      -7.060628     -1.520613      1.037906
  C      -3.494520     -5.302680      7.302083
  C      -4.051351     -6.205662      8.216119
  C      -3.945283     -6.030550      9.607494
  C      -4.558550     -6.932554     10.595382
  O      -4.603218     -6.666735     11.804181
  C      -5.161481     -8.249041     10.119444
  O      -5.007370     -8.835846      9.081478
  F      -5.894244     -8.826306     11.115205
  C      -3.243320     -4.902922     10.109224
  C      -2.674275     -4.009349      9.233854
  C      -2.790363     -4.163474      7.825883
  C      -2.144829     -3.210850      6.989346
  O      -2.285023     -3.098750      5.736536
  H      -0.380627     -2.640220      1.477652
  H      -2.224658      0.984141      0.095396
  H      -4.067954      0.670047      1.716146
  H      -5.000419     -0.365629      3.576380
  H      -6.926335     -5.662687      5.036927
  H     -10.322634     -3.078439      4.395947
  H      -9.067864     -1.947645      2.538806
  H      -5.552634     -2.806162      1.491506
  H      -4.609027     -7.061249      7.848209
  H      -3.166768     -4.773254     11.188189
  H      -2.119237     -3.146830      9.611122
  H      -1.454862     -2.500903      7.481170
  N      -5.351933     -3.573740      6.182159
  H      -4.873635     -3.139790      6.977207
  H      -5.898449     -4.359457      6.554297
  H      -6.004988     -2.881405      5.808855
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498661863511
  N      -2.437634     -3.428933      3.066202
  C      -1.323663     -4.363056      2.844265
  C      -1.663201     -5.733080      3.401938
  N      -3.130961     -5.870615      3.387714
  C      -3.709905     -5.834420      2.016426
  C      -5.183527     -5.493423      2.144833
  N      -5.339746     -4.587846      3.287340
  Mo     -3.854088     -4.041515      4.485754
  N      -3.559386     -5.528163      5.918361
  C      -3.344628     -6.935157      5.559111
  C      -3.590585     -7.091739      4.083475
  H      -4.027466     -7.611774      6.094438
  H      -2.321581     -7.239863      5.845291
  H      -4.666209     -7.189551      3.894388
  H      -3.081917     -7.976939      3.667170
  H      -5.545027     -5.027396      1.211966
  H      -5.809899     -6.390975      2.302843
  H      -3.194515     -5.058455      1.444062
  H      -3.552316     -6.804394      1.517878
  H      -0.398186     -3.985790      3.309228
  H      -1.127350     -4.447052      1.763422
  H      -1.336428     -5.835624      4.443168
  H      -1.189082     -6.531570      2.805058
  C      -2.324451     -2.247993      2.387669
  C      -1.227586     -1.970994      1.536076
  C      -1.182193     -0.844265      0.713335
  C       0.013638     -0.686053     -0.122744
  O       0.962708     -1.468450     -0.163857
  C       0.074270      0.508547     -1.081242
  O      -0.722231      0.815108     -1.916057
  F       1.260970      1.171977     -0.960962
  C      -2.238064      0.109274      0.734865
  C      -3.266872     -0.074340      1.620355
  C      -3.327389     -1.206164      2.485412
  C      -4.306828     -1.214819      3.477681
  O      -4.437792     -2.125398      4.385269
  C      -6.685526     -4.194224      3.519449
  C      -7.402431     -4.860604      4.512779
  C      -8.698098     -4.460377      4.874350
  C      -9.446399     -5.086710      5.983026
  O     -10.667610     -4.981098      6.122696
  C      -8.637802     -5.794874      7.064871
  O      -7.459181     -5.708343      7.311292
  F      -9.434847     -6.558260      7.854004
  C      -9.314501     -3.415258      4.149008
  C      -8.623569     -2.771286      3.138653
  C      -7.300593     -3.133691      2.806740
  C      -6.586375     -2.407209      1.743715
  O      -7.064265     -1.476306      1.101362
  C      -3.495267     -5.299145      7.298296
  C      -4.060429     -6.197758      8.211437
  C      -3.956778     -6.022060      9.602766
  C      -4.583659     -6.915908     10.589740
  O      -4.618884     -6.653508     11.799326
  C      -5.196236     -8.228768     10.114580
  O      -5.060552     -8.809456      9.070758
  F      -5.974213     -8.775593     11.092910
  C      -3.246180     -4.900336     10.105570
  C      -2.669216     -4.011090      9.230903
  C      -2.784864     -4.164489      7.822895
  C      -2.134872     -3.214387      6.986746
  O      -2.274944     -3.100562      5.734020
  H      -0.368212     -2.634528      1.479920
  H      -2.222105      0.976447      0.076947
  H      -4.068874      0.662873      1.694783
  H      -4.996267     -0.364280      3.560689
  H      -6.914412     -5.687243      5.025881
  H     -10.328192     -3.118027      4.419209
  H      -9.078567     -1.949784      2.582381
  H      -5.549908     -2.760316      1.537978
  H      -4.624861     -7.048318      7.842707
  H      -3.170886     -4.770637     11.184632
  H      -2.109051     -3.152118      9.608744
  H      -1.441404     -2.508192      7.479071
  N      -5.340597     -3.559214      6.181536
  H      -4.860592     -3.109721      6.966857
  H      -5.876737     -4.345867      6.567824
  H      -6.002539     -2.877785      5.803846
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498691405710
  N      -2.439368     -3.429905      3.063837
  C      -1.326184     -4.364834      2.840507
  C      -1.665738     -5.734855      3.398104
  N      -3.133437     -5.871728      3.386898
  C      -3.714598     -5.836188      2.016735
  C      -5.187993     -5.494545      2.147299
  N      -5.342569     -4.589335      3.290213
  Mo     -3.854559     -4.041214      4.485359
  N      -3.557879     -5.527844      5.917604
  C      -3.344609     -6.935075      5.559246
  C      -3.591910     -7.092582      4.083880
  H      -4.027310     -7.610881      6.095879
  H      -2.321432     -7.240310      5.844452
  H      -4.667512     -7.191465      3.895327
  H      -3.082805     -7.977702      3.667929
  H      -5.549965     -5.028094      1.214819
  H      -5.814564     -6.391934      2.305168
  H      -3.199370     -5.061266      1.442833
  H      -3.558682     -6.806675      1.518663
  H      -0.399758     -3.989267      3.304820
  H      -1.131131     -4.448301      1.759402
  H      -1.336605     -5.838373      4.438529
  H      -1.193149     -6.533134      2.799730
  C      -2.324833     -2.248176      2.387069
  C      -1.226436     -1.969239      1.537857
  C      -1.181164     -0.842807      0.714834
  C       0.016250     -0.683123     -0.118987
  O       0.972413     -1.457288     -0.148245
  C       0.081040      0.515660     -1.072107
  O      -0.711507      0.825422     -1.909430
  F       1.266495      1.179475     -0.942580
  C      -2.238365      0.109459      0.733902
  C      -3.268324     -0.075096      1.617783
  C      -3.328446     -1.206573      2.483297
  C      -4.308411     -1.215269      3.474927
  O      -4.437819     -2.124573      4.384130
  C      -6.688198     -4.195274      3.523108
  C      -7.406011     -4.858629      4.517865
  C      -8.700508     -4.454560      4.879299
  C      -9.448729     -5.078239      5.989285
  O     -10.671379     -4.983131      6.123584
  C      -8.642496     -5.817123      7.051323
  O      -7.461262     -5.749131      7.290861
  F      -9.443080     -6.586233      7.831286
  C      -9.314727     -3.408263      4.153958
  C      -8.623757     -2.768883      3.140837
  C      -7.302739     -3.136472      2.807428
  C      -6.589298     -2.417274      1.739032
  O      -7.065446     -1.486748      1.094862
  C      -3.491750     -5.298002      7.297395
  C      -4.059302     -6.193955      8.211619
  C      -3.955556     -6.016374      9.602606
  C      -4.590513     -6.902853     10.591365
  O      -4.605127     -6.647132     11.802757
  C      -5.206772     -8.215330     10.119973
  O      -5.071071     -8.800552      9.078715
  F      -5.973558     -8.764395     11.105785
  C      -3.238520     -4.898051     10.103970
  C      -2.658981     -4.011651      9.228100
  C      -2.777698     -4.165198      7.820490
  C      -2.128171     -3.216349      6.982686
  O      -2.271923     -3.101752      5.730511
  H      -0.365777     -2.631189      1.483658
  H      -2.222214      0.976258      0.075579
  H      -4.071355      0.661122      1.690836
  H      -4.999326     -0.365749      3.555997
  H      -6.919170     -5.684965      5.033339
  H     -10.327453     -3.108204      4.424576
  H      -9.077502     -1.947764      2.582959
  H      -5.555416     -2.776316      1.530810
  H      -4.627296     -7.042452      7.843874
  H      -3.162320     -4.767383     11.182844
  H      -2.095368     -3.154388      9.604712
  H      -1.431653     -2.511871      7.473218
  N      -5.337860     -3.555548      6.182597
  H      -4.855868     -3.109613      6.968647
  H      -5.877413     -4.341146      6.566678
  H      -5.996815     -2.870518      5.806321
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498731181164
  N      -2.439382     -3.429144      3.065462
  C      -1.323687     -4.360764      2.842568
  C      -1.660791     -5.732550      3.397582
  N      -3.128199     -5.872325      3.387234
  C      -3.710746     -5.836505      2.017786
  C      -5.184867     -5.497948      2.149981
  N      -5.340450     -4.594676      3.294119
  Mo     -3.852458     -4.043515      4.487897
  N      -3.554464     -5.531072      5.918038
  C      -3.336529     -6.937433      5.558759
  C      -3.583052     -7.095074      4.083298
  H      -4.017069     -7.615356      6.095407
  H      -2.312334     -7.239359      5.843906
  H      -4.658191     -7.197720      3.894253
  H      -3.070684     -7.978131      3.666939
  H      -5.548218     -5.030673      1.218419
  H      -5.809863     -6.396698      2.306545
  H      -3.197545     -5.059909      1.444206
  H      -3.553056     -6.806174      1.518610
  H      -0.399091     -3.983321      3.309184
  H      -1.126539     -4.441417      1.761566
  H      -1.330718     -5.837834      4.437522
  H      -1.187281     -6.528854      2.797254
  C      -2.327641     -2.247349      2.388483
  C      -1.229629     -1.966647      1.539579
  C      -1.187112     -0.840433      0.716051
  C       0.009864     -0.676986     -0.117332
  O       0.964949     -1.452253     -0.152740
  C       0.067906      0.518382     -1.075023
  O      -0.725700      0.818624     -1.914865
  F       1.248719      1.190851     -0.947376
  C      -2.247347      0.108418      0.733807
  C      -3.277256     -0.078223      1.617301
  C      -3.334294     -1.208931      2.484086
  C      -4.313947     -1.219922      3.475939
  O      -4.439514     -2.127854      4.387072
  C      -6.685805     -4.197314      3.524019
  C      -7.405772     -4.854799      4.521141
  C      -8.700344     -4.447630      4.878347
  C      -9.450349     -5.065490      5.990186
  O     -10.671205     -4.956556      6.130868
  C      -8.644017     -5.795936      7.057527
  O      -7.461758     -5.729373      7.292182
  F      -9.446059     -6.548212      7.852273
  C      -9.312000     -3.403425      4.147829
  C      -8.618934     -2.769907      3.132549
  C      -7.297995     -3.140891      2.802326
  C      -6.581703     -2.427690      1.731939
  O      -7.054612     -1.498302      1.083662
  C      -3.489186     -5.302499      7.298329
  C      -4.058103     -6.198957      8.211010
  C      -3.954794     -6.023127      9.602246
  C      -4.592110     -6.910563     10.588227
  O      -4.616330     -6.653932     11.799254
  C      -5.220971     -8.215173     10.110967
  O      -5.078663     -8.804445      9.072951
  F      -6.005067     -8.753559     11.088926
  C      -3.236880     -4.906206     10.105308
  C      -2.656287     -4.019083      9.230808
  C      -2.774702     -4.170615      7.822843
  C      -2.125621     -3.220406      6.986135
  O      -2.270056     -3.104299      5.734077
  H      -0.367639     -2.627133      1.486178
  H      -2.233575      0.974591      0.074516
  H      -4.082541      0.655648      1.689237
  H      -5.007867     -0.372703      3.555775
  H      -6.920700     -5.678893      5.041944
  H     -10.324723     -3.100833      4.415632
  H      -9.070735     -1.950602      2.570392
  H      -5.545897     -2.785383      1.531234
  H      -4.626066     -7.047008      7.841757
  H      -3.160752     -4.777306     11.184412
  H      -2.092018     -3.162807      9.608656
  H      -1.429263     -2.516219      7.477293
  N      -5.334545     -3.559425      6.186545
  H      -4.851212     -3.108119      6.968669
  H      -5.868284     -4.346223      6.575473
  H      -5.998257     -2.879333      5.809869
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498745654877
  N      -2.435834     -3.426793      3.064750
  C      -1.319242     -4.357999      2.844883
  C      -1.658649     -5.730837      3.396371
  N      -3.126081     -5.869021      3.384524
  C      -3.708011     -5.830511      2.014984
  C      -5.182220     -5.491661      2.147357
  N      -5.338271     -4.591442      3.293898
  Mo     -3.849842     -4.040450      4.486584
  N      -3.555198     -5.529767      5.914545
  C      -3.339369     -6.936280      5.554727
  C      -3.582688     -7.092368      4.078476
  H      -4.022701     -7.612837      6.089561
  H      -2.316417     -7.240468      5.841994
  H      -4.657310     -7.195015      3.886602
  H      -3.069193     -7.974941      3.662470
  H      -5.544731     -5.021668      1.216851
  H      -5.807659     -6.390567      2.301086
  H      -3.194002     -5.053409      1.442800
  H      -3.550829     -6.799558      1.514393
  H      -0.396484     -3.981181      3.315677
  H      -1.118108     -4.436838      1.764520
  H      -1.329575     -5.839468      4.436286
  H      -1.185736     -6.526239      2.794354
  C      -2.323994     -2.245725      2.386660
  C      -1.224792     -1.964722      1.539352
  C      -1.183092     -0.840399      0.713235
  C       0.014969     -0.676414     -0.118497
  O       0.973174     -1.448045     -0.147940
  C       0.072088      0.516443     -1.079481
  O      -0.722295      0.813970     -1.919596
  F       1.252091      1.190576     -0.953836
  C      -2.245384      0.106300      0.727061
  C      -3.276059     -0.079886      1.609716
  C      -3.332133     -1.208536      2.479294
  C      -4.311574     -1.218312      3.471288
  O      -4.435303     -2.123610      4.385380
  C      -6.684375     -4.199505      3.528395
  C      -7.397738     -4.861020      4.527519
  C      -8.693121     -4.460373      4.889325
  C      -9.438106     -5.083290      6.002124
  O     -10.660015     -4.984401      6.141527
  C      -8.626358     -5.799826      7.074880
  O      -7.445477     -5.719165      7.312542
  F      -9.422006     -6.557175      7.871151
  C      -9.312509     -3.419459      4.160635
  C      -8.625448     -2.780973      3.144360
  C      -7.303403     -3.144385      2.810283
  C      -6.593178     -2.425011      1.739973
  O      -7.072903     -1.497739      1.093598
  C      -3.491282     -5.302151      7.295232
  C      -4.066033     -6.196487      8.206253
  C      -3.964142     -6.021959      9.597793
  C      -4.608391     -6.906296     10.582048
  O      -4.633715     -6.650377     11.793156
  C      -5.251435     -8.203170     10.102104
  O      -5.108559     -8.796573      9.066603
  F      -6.053144     -8.727012     11.073568
  C      -3.240897     -4.909288     10.102636
  C      -2.654858     -4.024221      9.229637
  C      -2.772638     -4.173783      7.821381
  C      -2.120391     -3.224647      6.985837
  O      -2.265794     -3.105910      5.734123
  H      -0.361516     -2.623814      1.489322
  H      -2.232281      0.970796      0.065574
  H      -4.082595      0.652872      1.678994
  H      -5.006830     -0.371958      3.548836
  H      -6.907527     -5.683815      5.045077
  H     -10.326146     -3.122519      4.431304
  H      -9.082942     -1.963151      2.584649
  H      -5.556051     -2.776948      1.536114
  H      -4.637029     -7.041843      7.835356
  H      -3.165257     -4.781843     11.181950
  H      -2.086935     -3.171008      9.608920
  H      -1.421115     -2.523749      7.477541
  N      -5.331196     -3.553868      6.185118
  H      -4.845820     -3.106986      6.968483
  H      -5.868630     -4.339470      6.571175
  H      -5.991372     -2.869737      5.809600
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498759522602
  N      -2.434406     -3.425757      3.065407
  C      -1.316373     -4.355280      2.845853
  C      -1.655098     -5.729703      3.394034
  N      -3.122291     -5.868825      3.383747
  C      -3.706104     -5.829331      2.015195
  C      -5.180625     -5.492503      2.150154
  N      -5.336669     -4.594268      3.298283
  Mo     -3.846846     -4.041063      4.488248
  N      -3.552365     -5.531874      5.913164
  C      -3.333929     -6.937805      5.553084
  C      -3.576559     -7.093699      4.076722
  H      -4.016078     -7.615378      6.088183
  H      -2.310362     -7.240148      5.840188
  H      -4.650725     -7.199088      3.883981
  H      -3.060368     -7.974587      3.660488
  H      -5.544540     -5.021649      1.220679
  H      -5.804698     -6.392503      2.302850
  H      -3.193410     -5.051328      1.443039
  H      -3.548830     -6.797800      1.513458
  H      -0.394972     -3.978584      3.319386
  H      -1.113241     -4.431383      1.765718
  H      -1.324457     -5.841275      4.433145
  H      -1.182774     -6.523334      2.789215
  C      -2.324306     -2.244508      2.387293
  C      -1.224091     -1.960149      1.542308
  C      -1.185485     -0.837119      0.714361
  C       0.013502     -0.668613     -0.114992
  O       0.975104     -1.436051     -0.142107
  C       0.064560      0.520140     -1.081389
  O      -0.729423      0.806881     -1.925615
  F       1.239117      1.203693     -0.955977
  C      -2.252138      0.104722      0.723737
  C      -3.283564     -0.083753      1.605000
  C      -3.336107     -1.210659      2.477043
  C      -4.315455     -1.221640      3.469051
  O      -4.434360     -2.124099      4.386701
  C      -6.682334     -4.201113      3.532694
  C      -7.395541     -4.858670      4.534469
  C      -8.691494     -4.457348      4.893856
  C      -9.438057     -5.077290      6.007423
  O     -10.660686     -4.981219      6.142333
  C      -8.628414     -5.789675      7.084420
  O      -7.448363     -5.706425      7.325196
  F      -9.424815     -6.547418      7.879513
  C      -9.311173     -3.419791      4.160758
  C      -8.623969     -2.784813      3.142421
  C      -7.301696     -3.148784      2.810289
  C      -6.591523     -2.432416      1.737925
  O      -7.072769     -1.509647      1.086171
  C      -3.488805     -5.305168      7.294440
  C      -4.068398     -6.197518      8.203979
  C      -3.966734     -6.024448      9.595799
  C      -4.618343     -6.905183     10.578106
  O      -4.639248     -6.653913     11.790219
  C      -5.273388     -8.194885     10.094774
  O      -5.121170     -8.796548      9.065513
  F      -6.100692     -8.699617     11.054722
  C      -3.237616     -4.916246     10.101948
  C      -2.647062     -4.033036      9.230064
  C      -2.765717     -4.180351      7.821630
  C      -2.112297     -3.231625      6.986571
  O      -2.260652     -3.110013      5.735367
  H      -0.357826     -2.615518      1.495904
  H      -2.241390      0.967798      0.060329
  H      -4.093175      0.645854      1.671551
  H      -5.014354     -0.378053      3.544012
  H      -6.905791     -5.679945      5.054767
  H     -10.325227     -3.122602      4.429545
  H      -9.081618     -1.969315      2.579446
  H      -5.553598     -2.783306      1.536618
  H      -4.642643     -7.040091      7.831568
  H      -3.161699     -4.790272     11.181428
  H      -2.075348     -3.182829      9.610397
  H      -1.409989     -2.533563      7.477946
  N      -5.324646     -3.552786      6.189130
  H      -4.836494     -3.104676      6.970021
  H      -5.860155     -4.338504      6.577522
  H      -5.986339     -2.869624      5.814604
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498766741398
  N      -2.432288     -3.424104      3.066463
  C      -1.312575     -4.351868      2.848167
  C      -1.651411     -5.727905      3.392543
  N      -3.118386     -5.867418      3.382992
  C      -3.703464     -5.825876      2.015103
  C      -5.178317     -5.491464      2.152328
  N      -5.334935     -4.595614      3.302484
  Mo     -3.843747     -4.040552      4.489851
  N      -3.550683     -5.533078      5.911155
  C      -3.329450     -6.938435      5.551001
  C      -3.571093     -7.093873      4.074463
  H      -4.010431     -7.617020      6.086350
  H      -2.305268     -7.238877      5.838023
  H      -4.644767     -7.201446      3.880481
  H      -3.052337     -7.973147      3.658013
  H      -5.543813     -5.019851      1.223942
  H      -5.800565     -6.392861      2.304012
  H      -3.191882     -5.046369      1.443992
  H      -3.545891     -6.793312      1.511404
  H      -0.392959     -3.975472      3.325342
  H      -1.106555     -4.425193      1.768438
  H      -1.319768     -5.842769      4.430977
  H      -1.179748     -6.519804      2.784941
  C      -2.324067     -2.243214      2.387499
  C      -1.222591     -1.955602      1.545146
  C      -1.187568     -0.835228      0.713540
  C       0.012434     -0.662985     -0.113538
  O       0.981495     -1.421229     -0.130484
  C       0.059209      0.522221     -1.084595
  O      -0.733700      0.799713     -1.932901
  F       1.228529      1.214301     -0.958012
  C      -2.259154      0.101090      0.716921
  C      -3.291335     -0.089012      1.596964
  C      -3.339919     -1.213027      2.472914
  C      -4.319227     -1.224363      3.464959
  O      -4.432706     -2.122918      4.387310
  C      -6.680353     -4.203296      3.537985
  C      -7.391893     -4.858812      4.542127
  C      -8.688325     -4.458484      4.900821
  C      -9.433580     -5.077658      6.015517
  O     -10.655661     -4.979663      6.153294
  C      -8.622004     -5.790191      7.090853
  O      -7.440607     -5.710232      7.325759
  F      -9.417240     -6.543640      7.891061
  C      -9.309585     -3.422924      4.166477
  C      -8.624044     -2.789997      3.145697
  C      -7.301971     -3.153736      2.812937
  C      -6.594369     -2.438395      1.738091
  O      -7.078815     -1.518882      1.084021
  C      -3.487527     -5.307340      7.293238
  C      -4.074347     -6.196243      8.200916
  C      -3.972606     -6.025181      9.593099
  C      -4.633565     -6.901225     10.572758
  O      -4.647409     -6.657592     11.786507
  C      -5.305295     -8.180135     10.083928
  O      -5.140521     -8.792625      9.063177
  F      -6.163246     -8.661304     11.028904
  C      -3.234924     -4.923436     10.100813
  C      -2.637910     -4.043165      9.230260
  C      -2.757843     -4.187615      7.821623
  C      -2.102551     -3.239834      6.986994
  O      -2.255229     -3.114299      5.736508
  H      -0.352826     -2.606651      1.503861
  H      -2.251191      0.961768      0.050372
  H      -4.104346      0.637142      1.659670
  H      -5.022179     -0.383867      3.536632
  H      -6.901329     -5.678948      5.063765
  H     -10.323659     -3.126123      4.435565
  H      -9.082960     -1.976213      2.581280
  H      -5.555295     -2.786124      1.537604
  H      -4.653678     -7.034642      7.826576
  H      -3.158532     -4.799302     11.180490
  H      -2.060756     -3.197237      9.611917
  H      -1.395696     -2.545900      7.477607
  N      -5.317776     -3.549208      6.193108
  H      -4.826157     -3.103794      6.973323
  H      -5.855021     -4.333791      6.581334
  H      -5.977856     -2.863557      5.820368
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498771029683
  N      -2.432749     -3.423673      3.067571
  C      -1.313198     -4.351578      2.849068
  C      -1.652041     -5.727256      3.394258
  N      -3.119055     -5.866888      3.384052
  C      -3.703470     -5.825537      2.015761
  C      -5.178347     -5.491389      2.152204
  N      -5.335459     -4.594396      3.301527
  Mo     -3.844914     -4.040158      4.490160
  N      -3.552109     -5.532296      5.911863
  C      -3.329886     -6.937566      5.552013
  C      -3.572105     -7.093172      4.075645
  H      -4.010037     -7.616670      6.087745
  H      -2.305339     -7.237235      5.838562
  H      -4.645954     -7.199987      3.882229
  H      -3.054003     -7.972755      3.659047
  H      -5.544017     -5.020981      1.223290
  H      -5.800205     -6.392868      2.305097
  H      -3.191809     -5.045809      1.445052
  H      -3.545494     -6.792898      1.512055
  H      -0.393293     -3.975132      3.325624
  H      -1.107748     -4.425493      1.769254
  H      -1.320977     -5.841039      4.432986
  H      -1.179933     -6.519586      2.787580
  C      -2.324116     -2.242832      2.388797
  C      -1.222570     -1.955724      1.546405
  C      -1.186655     -0.835208      0.715031
  C       0.013643     -0.663937     -0.111910
  O       0.980882     -1.424463     -0.130274
  C       0.058777      0.517917     -1.087224
  O      -0.737330      0.794871     -1.932720
  F       1.230881      1.206688     -0.968930
  C      -2.257512      0.101953      0.718655
  C      -3.289784     -0.087678      1.598756
  C      -3.339322     -1.212020      2.474203
  C      -4.319219     -1.223203      3.465746
  O      -4.433860     -2.122417      4.387312
  C      -6.680847     -4.202125      3.536525
  C      -7.392912     -4.857778      4.540223
  C      -8.689204     -4.456998      4.899014
  C      -9.434744     -5.076043      6.013558
  O     -10.656994     -4.979395      6.150422
  C      -8.623912     -5.792082      7.087458
  O      -7.442760     -5.712932      7.323785
  F      -9.419960     -6.547909      7.884578
  C      -9.309957     -3.420968      4.164907
  C      -8.624011     -2.788080      3.144316
  C      -7.302055     -3.152324      2.811635
  C      -6.594638     -2.437184      1.736442
  O      -7.078782     -1.516735      1.083492
  C      -3.488743     -5.306439      7.293992
  C      -4.074639     -6.195748      8.201764
  C      -3.971452     -6.025502      9.593991
  C      -4.629096     -6.903682     10.573872
  O      -4.640777     -6.662001     11.788063
  C      -5.298463     -8.183527     10.084657
  O      -5.132607     -8.794662      9.063281
  F      -6.152597     -8.669206     11.030873
  C      -3.234366     -4.923249     10.101475
  C      -2.638625     -4.042242      9.230772
  C      -2.759130     -4.186555      7.822180
  C      -2.104386     -3.238606      6.987336
  O      -2.257535     -3.113094      5.736875
  H      -0.353185     -2.607328      1.504904
  H      -2.248937      0.962865      0.052438
  H      -4.102187      0.639131      1.661730
  H      -5.021702     -0.382365      3.537823
  H      -6.902715     -5.678334      5.061526
  H     -10.323864     -3.123704      4.434108
  H      -9.082578     -1.974100      2.579916
  H      -5.555724     -2.785097      1.535362
  H      -4.653801     -7.034269      7.827447
  H      -3.157096     -4.799455     11.181132
  H      -2.061788     -3.196074      9.612375
  H      -1.397494     -2.544490      7.477611
  N      -5.319970     -3.549153      6.192775
  H      -4.829458     -3.105341      6.974623
  H      -5.858874     -4.333463      6.579367
  H      -5.978719     -2.862253      5.819912
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498773513620
  N      -2.434019     -3.424166      3.068994
  C      -1.314477     -4.351732      2.849120
  C      -1.651922     -5.727104      3.395740
  N      -3.118912     -5.867999      3.385840
  C      -3.703413     -5.827753      2.017443
  C      -5.178382     -5.494566      2.153639
  N      -5.335669     -4.595519      3.301355
  Mo     -3.845841     -4.041747      4.491460
  N      -3.552334     -5.533238      5.913601
  C      -3.326724     -6.938062      5.553972
  C      -3.570732     -7.094395      4.078080
  H      -4.004160     -7.618955      6.090844
  H      -2.300987     -7.235015      5.839112
  H      -4.644896     -7.201246      3.886411
  H      -3.053086     -7.973968      3.660919
  H      -5.544991     -5.026338      1.223994
  H      -5.799379     -6.396292      2.308787
  H      -3.192530     -5.047611      1.446609
  H      -3.544537     -6.795078      1.513978
  H      -0.393950     -3.974619      3.323939
  H      -1.110715     -4.426325      1.769011
  H      -1.320688     -5.839153      4.434585
  H      -1.179107     -6.519710      2.789995
  C      -2.326239     -2.243274      2.390222
  C      -1.225355     -1.956068      1.547025
  C      -1.189946     -0.835390      0.715820
  C       0.009742     -0.664342     -0.112117
  O       0.977882     -1.423749     -0.129438
  C       0.054062      0.517260     -1.087774
  O      -0.742892      0.794358     -1.932419
  F       1.226019      1.206426     -0.970184
  C      -2.260554      0.101998      0.720576
  C      -3.292243     -0.087853      1.601384
  C      -3.341480     -1.212601      2.476275
  C      -4.321429     -1.224414      3.467857
  O      -4.436331     -2.124490      4.388457
  C      -6.680624     -4.200433      3.533868
  C      -7.395728     -4.853385      4.537250
  C      -8.691783     -4.449518      4.893648
  C      -9.440345     -5.065222      6.007976
  O     -10.662438     -4.964958      6.143449
  C      -8.633132     -5.782640      7.084009
  O      -7.452790     -5.704339      7.324484
  F      -9.432445     -6.538149      7.878173
  C      -9.309305     -3.413269      4.157027
  C      -8.620410     -2.783181      3.136681
  C      -7.298604     -3.150529      2.806652
  C      -6.588464     -2.438620      1.731094
  O      -7.069896     -1.517978      1.076428
  C      -3.488530     -5.307374      7.295824
  C      -4.072467     -6.197646      8.203763
  C      -3.967234     -6.028439      9.596048
  C      -4.620448     -6.909452     10.576160
  O      -4.632185     -6.668658     11.790542
  C      -5.285244     -8.191600     10.086848
  O      -5.115328     -8.802651      9.066104
  F      -6.138743     -8.680227     11.032172
  C      -3.231869     -4.924880     10.103121
  C      -2.638575     -4.042446      9.232166
  C      -2.759806     -4.186684      7.823638
  C      -2.106599     -3.237929      6.988496
  O      -2.260223     -3.112754      5.737981
  H      -0.356055     -2.607739      1.504556
  H      -2.252397      0.963211      0.054741
  H      -4.104477      0.639075      1.665161
  H      -5.023759     -0.383529      3.540828
  H      -6.907836     -5.674078      5.060423
  H     -10.323001     -3.113533      4.424277
  H      -9.076521     -1.969294      2.570170
  H      -5.550109     -2.789083      1.531388
  H      -4.651261     -7.036400      7.829489
  H      -3.153570     -4.801393     11.182755
  H      -2.062899     -3.195410      9.613597
  H      -1.400577     -2.542706      7.478412
  N      -5.321318     -3.552082      6.194171
  H      -4.832296     -3.105402      6.975371
  H      -5.857895     -4.337076      6.582715
  H      -5.982208     -2.867778      5.820257
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498776042414
  N      -2.432848     -3.423131      3.070102
  C      -1.313169     -4.350600      2.850510
  C      -1.650871     -5.726005      3.396908
  N      -3.117921     -5.866820      3.386181
  C      -3.701699     -5.825954      2.017414
  C      -5.176701     -5.492979      2.152958
  N      -5.334309     -4.593563      3.300372
  Mo     -3.845109     -4.041092      4.492022
  N      -3.553365     -5.532980      5.913529
  C      -3.325897     -6.937492      5.553712
  C      -3.570077     -7.093464      4.077835
  H      -4.002316     -7.619376      6.090602
  H      -2.299755     -7.233336      5.838594
  H      -4.644378     -7.199655      3.886501
  H      -3.052892     -7.973063      3.660189
  H      -5.543357     -5.025310      1.223055
  H      -5.797458     -6.394801      2.308624
  H      -3.190730     -5.045245      1.447432
  H      -3.542361     -6.792903      1.513394
  H      -0.392786     -3.973444      3.325573
  H      -1.109130     -4.425298      1.770465
  H      -1.320278     -5.837994      4.435948
  H      -1.177721     -6.518626      2.791462
  C      -2.325671     -2.242624      2.390624
  C      -1.224897     -1.955351      1.547258
  C      -1.190235     -0.835443      0.714964
  C       0.009462     -0.664697     -0.113173
  O       0.978745     -1.422679     -0.127926
  C       0.051211      0.513398     -1.093254
  O      -0.748647      0.788298     -1.935895
  F       1.224298      1.201714     -0.982747
  C      -2.261358      0.101351      0.719022
  C      -3.292684     -0.088191      1.600362
  C      -3.341338     -1.212325      2.476030
  C      -4.321073     -1.223799      3.467902
  O      -4.435734     -2.123523      4.388769
  C      -6.679447     -4.199778      3.533702
  C      -7.393354     -4.853993      4.537164
  C      -8.689285     -4.451246      4.895130
  C      -9.435984     -5.068040      6.009976
  O     -10.657622     -4.966691      6.148646
  C      -8.626748     -5.786546      7.083865
  O      -7.445986     -5.708477      7.322362
  F      -9.424708     -6.542514      7.878932
  C      -9.308049     -3.414630      4.159976
  C      -8.620393     -2.783286      3.139563
  C      -7.298620     -3.149628      2.808043
  C      -6.589823     -2.436212      1.732610
  O      -7.072273     -1.514950      1.079545
  C      -3.490138     -5.307627      7.296035
  C      -4.076189     -6.197119      8.203178
  C      -3.970792     -6.029001      9.595654
  C      -4.625464     -6.909615     10.574950
  O      -4.637053     -6.670266     11.789612
  C      -5.292615     -8.190086     10.084362
  O      -5.118660     -8.803523      9.065762
  F      -6.153839     -8.673593     11.025272
  C      -3.233822     -4.926855     10.103388
  C      -2.639109     -4.044694      9.233062
  C      -2.760151     -4.188054      7.824445
  C      -2.106430     -3.239194      6.989749
  O      -2.260634     -3.112950      5.739318
  H      -0.355117     -2.606401      1.505440
  H      -2.253801      0.962038      0.052527
  H      -4.105102      0.638558      1.663836
  H      -5.023363     -0.382872      3.540863
  H      -6.904180     -5.674487      5.059518
  H     -10.321616     -3.115594      4.428499
  H      -9.077414     -1.969139      2.574169
  H      -5.551914     -2.786694      1.530577
  H      -4.656766     -7.034242      7.827975
  H      -3.155598     -4.803991     11.183110
  H      -2.062667     -3.198485      9.615168
  H      -1.399927     -2.544597      7.479802
  N      -5.320700     -3.550995      6.194559
  H      -4.832246     -3.104419      6.976209
  H      -5.857938     -4.335610      6.583030
  H      -5.981021     -2.866413      5.820125
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668051-1M52/orca E -6612.498777252740
  N      -2.432002     -3.422271      3.071311
  C      -1.311883     -4.349172      2.851773
  C      -1.649221     -5.724835      3.397786
  N      -3.116265     -5.866119      3.386883
  C      -3.699909     -5.824937      2.018070
  C      -5.175009     -5.492433      2.153525
  N      -5.332716     -4.592848      3.300726
  Mo     -3.843942     -4.040979      4.493390
  N      -3.553149     -5.533376      5.914023
  C      -3.323389     -6.937443      5.553904
  C      -3.567978     -7.093196      4.078103
  H      -3.998405     -7.620490      6.091099
  H      -2.296636     -7.231743      5.838258
  H      -4.642370     -7.199430      3.887210
  H      -3.050806     -7.972537      3.659919
  H      -5.541834     -5.025101      1.223518
  H      -5.795510     -6.394405      2.309425
  H      -3.189225     -5.043690      1.448562
  H      -3.540062     -6.791564      1.513603
  H      -0.391694     -3.971775      3.327042
  H      -1.107623     -4.423542      1.771745
  H      -1.318725     -5.836990      4.436832
  H      -1.175719     -6.517155      2.792226
  C      -2.325957     -2.242052      2.391194
  C      -1.225535     -1.954284      1.547510
  C      -1.192346     -0.835218      0.713995
  C       0.007187     -0.664088     -0.114468
  O       0.978532     -1.419442     -0.125924
  C       0.045880      0.510835     -1.098579
  O      -0.757107      0.783427     -1.939028
  F       1.219680      1.198894     -0.995010
  C      -2.264548      0.100339      0.717396
  C      -3.295280     -0.089306      1.599423
  C      -3.342541     -1.212652      2.476129
  C      -4.321770     -1.224195      3.468536
  O      -4.435313     -2.123278      4.390064
  C      -6.677872     -4.199044      3.534032
  C      -7.391801     -4.853212      4.537564
  C      -8.687695     -4.450427      4.895525
  C      -9.434568     -5.067358      6.010126
  O     -10.656046     -4.964811      6.149476
  C      -8.625718     -5.787111      7.083428
  O      -7.444954     -5.709691      7.322183
  F      -9.423984     -6.543654      7.877634
  C      -9.306354     -3.413640      4.160409
  C      -8.618718     -2.782329      3.140028
  C      -7.296987     -3.148826      2.808400
  C      -6.588103     -2.435712      1.732863
  O      -7.070106     -1.513995      1.080057
  C      -3.490253     -5.308615      7.296794
  C      -4.078101     -6.197567      8.203125
  C      -3.972653     -6.030407      9.595721
  C      -4.629550     -6.910297     10.573959
  O      -4.640494     -6.672889     11.788989
  C      -5.300401     -8.188161     10.081445
  O      -5.123609     -8.803443      9.064489
  F      -6.168585     -8.666652     11.018406
  C      -3.233624     -4.930013     10.104182
  C      -2.637514     -4.048110      9.234489
  C      -2.758863     -4.190285      7.825774
  C      -2.105117     -3.241018      6.991483
  O      -2.260343     -3.113528      5.741231
  H      -0.355023     -2.604390      1.506286
  H      -2.258178      0.960357      0.050060
  H      -4.108333      0.636764      1.662549
  H      -5.024550     -0.383637      3.541242
  H      -6.902573     -5.673713      5.059853
  H     -10.319939     -3.114621      4.428895
  H      -9.075661     -1.968095      2.574690
  H      -5.550425     -2.786705      1.530614
  H      -4.659969     -7.033481      7.826975
  H      -3.155153     -4.808055     11.183992
  H      -2.059929     -3.202967      9.617227
  H      -1.398047     -2.547061      7.481578
  N      -5.319351     -3.550610      6.195938
  H      -4.830899     -3.105422      6.978380
  H      -5.858104     -4.334749      6.583234
  H      -5.978279     -2.864681      5.821529
