77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.821006166627
  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
  N      -6.095789     -3.432907      6.475168
  H      -7.075789     -3.386133      6.175021
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6661.657918392357
  N      -2.780508     -3.597432      2.410192
  C      -2.178171     -4.537865      1.466851
  C      -2.098976     -5.890801      2.141836
  N      -3.381894     -6.097531      2.833460
  C      -4.420627     -6.461124      1.844803
  C      -5.762051     -6.232022      2.502325
  N      -5.625968     -5.037280      3.334555
  Mo     -4.043489     -4.077036      3.884495
  N      -3.375830     -5.292445      5.285730
  C      -2.719130     -6.587394      5.099927
  C      -3.254231     -7.191920      3.821070
  H      -2.891134     -7.257997      5.948692
  H      -1.630674     -6.414904      5.042203
  H      -4.238683     -7.629681      4.012385
  H      -2.590681     -7.977429      3.436180
  H      -6.547795     -6.089156      1.747606
  H      -6.076929     -7.082420      3.128855
  H      -4.334807     -5.814886      0.965617
  H      -4.297155     -7.505331      1.528595
  H      -1.183974     -4.222076      1.139578
  H      -2.803157     -4.570420      0.559988
  H      -1.290379     -5.883051      2.882287
  H      -1.913494     -6.692118      1.413409
  C      -2.270140     -2.308547      2.296692
  C      -0.912882     -2.065533      2.062859
  C      -0.412177     -0.779205      1.849855
  C       1.034079     -0.633644      1.679786
  O       1.838166     -1.557605      1.646374
  C       1.566722      0.792111      1.536842
  O       2.092678      1.311942      0.610396
  F       1.421411      1.476164      2.722118
  C      -1.297591      0.327211      1.790831
  C      -2.625157      0.133009      2.053073
  C      -3.135772     -1.154627      2.379028
  C      -4.459371     -1.308225      2.796514
  O      -4.871338     -2.404428      3.330606
  C      -6.908369     -4.748022      3.881297
  C      -7.206591     -5.272876      5.137473
  C      -8.440756     -5.031343      5.739794
  C      -8.693079     -5.425986      7.156073
  O      -9.698076     -6.001852      7.540177
  C      -7.666053     -4.899807      8.143503
  O      -6.720649     -4.142614      7.949582
  F      -8.079435     -5.063757      9.428552
  C      -9.437974     -4.340852      5.028191
  C      -9.153932     -3.832926      3.773178
  C      -7.887053     -4.004709      3.187673
  C      -7.590568     -3.383295      1.885192
  O      -8.378138     -2.721067      1.235566
  C      -3.436280     -4.929452      6.636739
  C      -4.029773     -5.769023      7.571226
  C      -4.093179     -5.414747      8.921718
  C      -4.850420     -6.212917      9.907029
  O      -4.567080     -6.243000     11.108745
  C      -6.050624     -6.932171      9.395545
  O      -6.593640     -6.843528      8.307951
  F      -6.645391     -7.690663     10.354783
  C      -3.399258     -4.267746      9.366436
  C      -2.786078     -3.434063      8.461554
  C      -2.845397     -3.703144      7.074002
  C      -2.346863     -2.793341      6.099542
  O      -2.660206     -2.865626      4.877889
  H      -0.178317     -2.863993      2.102979
  H      -0.921874      1.318588      1.562398
  H      -3.314223      0.970942      2.061875
  H      -5.178977     -0.488274      2.709929
  H      -6.466890     -5.866649      5.664684
  H     -10.410661     -4.192599      5.484196
  H      -9.901264     -3.275903      3.217020
  H      -6.550012     -3.548109      1.524897
  H      -4.493893     -6.690383      7.241229
  H      -3.395758     -4.050594     10.428813
  H      -2.289498     -2.529685      8.798250
  H      -1.677330     -1.980452      6.411477
  N      -5.333303     -3.599655      5.502934
  N      -6.079099     -3.317035      6.437428
  H      -7.065857     -3.251079      6.143772
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.869366446315
  N      -2.780526     -3.551874      2.414289
  C      -2.185305     -4.502764      1.469261
  C      -2.105717     -5.860180      2.141051
  N      -3.386159     -6.073404      2.834448
  C      -4.429013     -6.444240      1.841779
  C      -5.757550     -6.215487      2.501492
  N      -5.631437     -5.026049      3.333018
  Mo     -4.042567     -4.053196      3.891447
  N      -3.376541     -5.272564      5.293879
  C      -2.724936     -6.569099      5.099344
  C      -3.260346     -7.172255      3.821001
  H      -2.897569     -7.241634      5.946523
  H      -1.636655     -6.399187      5.038965
  H      -4.245617     -7.609447      4.010451
  H      -2.597883     -7.957704      3.434859
  H      -6.545336     -6.073692      1.747458
  H      -6.069458     -7.065544      3.129481
  H      -4.347041     -5.798358      0.962007
  H      -4.305310     -7.487960      1.524999
  H      -1.191442     -4.190478      1.139794
  H      -2.813465     -4.535756      0.565199
  H      -1.294703     -5.852830      2.877654
  H      -1.924061     -6.659772      1.411063
  C      -2.270439     -2.263171      2.302590
  C      -0.915682     -2.042330      2.065049
  C      -0.395619     -0.771942      1.851985
  C       1.056534     -0.678384      1.677856
  O       1.820570     -1.636576      1.644265
  C       1.656775      0.718104      1.529927
  O       2.206069      1.207393      0.600542
  F       1.549846      1.410351      2.713911
  C      -1.267514      0.348672      1.798226
  C      -2.603883      0.172159      2.065649
  C      -3.132493     -1.112816      2.392151
  C      -4.456844     -1.281976      2.815267
  O      -4.862252     -2.383002      3.345817
  C      -6.932464     -4.779232      3.857097
  C      -7.235977     -5.321129      5.115153
  C      -8.476212     -5.116549      5.725986
  C      -8.697376     -5.484218      7.162673
  O      -9.675557     -6.087393      7.573512
  C      -7.672351     -4.871835      8.148412
  O      -6.733209     -4.058811      7.970697
  F      -8.089090     -5.032737      9.432694
  C      -9.495164     -4.455736      5.007887
  C      -9.211938     -3.939578      3.749703
  C      -7.933167     -4.063501      3.165421
  C      -7.651964     -3.420160      1.870265
  O      -8.458457     -2.777288      1.223859
  C      -3.428215     -4.919705      6.646064
  C      -4.019608     -5.762443      7.577791
  C      -4.070470     -5.417130      8.930178
  C      -4.827194     -6.217921      9.912966
  O      -4.537552     -6.263174     11.112519
  C      -6.037853     -6.918485      9.399528
  O      -6.585237     -6.808728      8.315596
  F      -6.637165     -7.681537     10.352291
  C      -3.364910     -4.277821      9.374969
  C      -2.755295     -3.441191      8.469060
  C      -2.828076     -3.699973      7.079978
  C      -2.333605     -2.784551      6.103924
  O      -2.650854     -2.845974      4.879155
  H      -0.194634     -2.853843      2.101705
  H      -0.877449      1.334192      1.569160
  H      -3.280436      1.019601      2.076881
  H      -5.181324     -0.465863      2.736614
  H      -6.474163     -5.894071      5.647265
  H     -10.472096     -4.327592      5.461260
  H      -9.972294     -3.400755      3.191941
  H      -6.604714     -3.545888      1.513887
  H      -4.491852     -6.679228      7.245814
  H      -3.350505     -4.067355     10.438439
  H      -2.250632     -2.542169      8.807246
  H      -1.658498     -1.977200      6.417664
  N      -5.326484     -3.528240      5.520949
  N      -6.093401     -3.196512      6.454404
  H      -7.161920     -3.148393      6.073598
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.900544176850
  N      -2.769028     -3.553631      2.406986
  C      -2.175493     -4.514933      1.468786
  C      -2.100525     -5.866970      2.145007
  N      -3.386412     -6.084307      2.836441
  C      -4.424055     -6.455865      1.834311
  C      -5.763893     -6.238284      2.474578
  N      -5.659721     -5.044372      3.314443
  Mo     -4.050994     -4.055664      3.900244
  N      -3.378455     -5.293972      5.321373
  C      -2.728979     -6.592578      5.109700
  C      -3.262799     -7.184965      3.827559
  H      -2.903564     -7.272563      5.953300
  H      -1.636853     -6.428030      5.047785
  H      -4.251657     -7.621853      4.010433
  H      -2.597387     -7.970944      3.437422
  H      -6.543332     -6.102024      1.707519
  H      -6.077987     -7.096521      3.096290
  H      -4.331387     -5.805897      0.956419
  H      -4.288673     -7.501338      1.516682
  H      -1.178164     -4.205060      1.140960
  H      -2.801203     -4.553656      0.560473
  H      -1.291488     -5.859415      2.886895
  H      -1.916452     -6.671227      1.415118
  C      -2.255376     -2.257525      2.290324
  C      -0.896846     -2.033947      2.047348
  C      -0.378776     -0.754455      1.830483
  C       1.072775     -0.645412      1.647389
  O       1.860031     -1.597305      1.607317
  C       1.662012      0.759006      1.494221
  O       2.205002      1.248264      0.550114
  F       1.556065      1.453755      2.683458
  C      -1.256890      0.365723      1.781566
  C      -2.593029      0.185947      2.054607
  C      -3.119866     -1.100669      2.382561
  C      -4.445480     -1.255484      2.810077
  O      -4.873455     -2.358716      3.346889
  C      -6.962639     -4.786665      3.840121
  C      -7.257212     -5.326090      5.098865
  C      -8.489349     -5.107270      5.722176
  C      -8.690684     -5.474825      7.160775
  O      -9.674185     -6.070788      7.581494
  C      -7.650168     -4.888366      8.151899
  O      -6.705478     -4.078567      7.983894
  F      -8.070364     -5.057549      9.433764
  C      -9.516190     -4.436338      5.009523
  C      -9.241276     -3.924890      3.747838
  C      -7.963167     -4.060955      3.152040
  C      -7.680178     -3.422359      1.854827
  O      -8.492536     -2.765892      1.203780
  C      -3.429991     -4.938744      6.678809
  C      -4.019613     -5.782987      7.609710
  C      -4.077606     -5.435485      8.967150
  C      -4.833985     -6.240346      9.950647
  O      -4.547593     -6.278668     11.157588
  C      -6.044452     -6.960759      9.433007
  O      -6.587071     -6.863441      8.342697
  F      -6.633359     -7.727422     10.390944
  C      -3.378487     -4.287088      9.413274
  C      -2.768831     -3.447277      8.501724
  C      -2.836827     -3.712960      7.110625
  C      -2.340374     -2.789415      6.137231
  O      -2.643815     -2.840302      4.903373
  H      -0.173139     -2.849154      2.080784
  H      -0.870513      1.359180      1.550642
  H      -3.274921      1.037853      2.068922
  H      -5.163611     -0.429924      2.731739
  H      -6.491101     -5.902155      5.623705
  H     -10.492553     -4.298007      5.474674
  H     -10.004986     -3.377099      3.192911
  H      -6.633162     -3.559776      1.492148
  H      -4.488396     -6.705190      7.272837
  H      -3.368257     -4.070392     10.481455
  H      -2.267631     -2.537844      8.839267
  H      -1.669172     -1.977752      6.461983
  N      -5.320535     -3.485308      5.506543
  N      -6.055540     -3.124368      6.394934
  H      -7.101644     -3.056836      6.041505
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.922366316991
  N      -2.759699     -3.552692      2.406345
  C      -2.166831     -4.517939      1.474801
  C      -2.089220     -5.866641      2.151207
  N      -3.377391     -6.096325      2.837997
  C      -4.408654     -6.467243      1.829757
  C      -5.758004     -6.263190      2.461315
  N      -5.675163     -5.070985      3.309281
  Mo     -4.055716     -4.067391      3.914139
  N      -3.374546     -5.323258      5.344844
  C      -2.725223     -6.618221      5.114724
  C      -3.255056     -7.198592      3.828107
  H      -2.900270     -7.307473      5.951575
  H      -1.631941     -6.456300      5.053830
  H      -4.246125     -7.635389      4.001199
  H      -2.588016     -7.981698      3.432728
  H      -6.534040     -6.132271      1.688910
  H      -6.068136     -7.129910      3.075317
  H      -4.308771     -5.810840      0.957301
  H      -4.260460     -7.510347      1.507642
  H      -1.168638     -4.206679      1.148542
  H      -2.789795     -4.562030      0.564081
  H      -1.284189     -5.858876      2.898213
  H      -1.899202     -6.670452      1.420788
  C      -2.250241     -2.256022      2.285207
  C      -0.893398     -2.026819      2.031175
  C      -0.383499     -0.739965      1.810626
  C       1.059712     -0.613163      1.608707
  O       1.863204     -1.551878      1.554830
  C       1.634968      0.795009      1.447540
  O       2.162318      1.281788      0.494855
  F       1.544761      1.490840      2.637942
  C      -1.266918      0.374738      1.775805
  C      -2.596798      0.187747      2.059340
  C      -3.116785     -1.100568      2.385387
  C      -4.438140     -1.246949      2.817405
  O      -4.883705     -2.345099      3.354527
  C      -6.968536     -4.806213      3.851097
  C      -7.263798     -5.338919      5.111864
  C      -8.490760     -5.092012      5.735935
  C      -8.705262     -5.430223      7.174282
  O      -9.704394     -5.992757      7.595150
  C      -7.675444     -4.857006      8.171894
  O      -6.738706     -4.078133      8.002024
  F      -8.132985     -4.999285      9.444306
  C      -9.507139     -4.408797      5.022223
  C      -9.230315     -3.908636      3.762149
  C      -7.957548     -4.066290      3.166035
  C      -7.660156     -3.435802      1.871410
  O      -8.461269     -2.766236      1.219542
  C      -3.425528     -4.966509      6.700044
  C      -4.015446     -5.808220      7.627974
  C      -4.081335     -5.456560      8.984273
  C      -4.847300     -6.262652      9.952503
  O      -4.585814     -6.309076     11.163265
  C      -6.051350     -6.977275      9.399069
  O      -6.560854     -6.862540      8.298341
  F      -6.658610     -7.755238     10.333497
  C      -3.388399     -4.305426      9.433344
  C      -2.778717     -3.465952      8.520538
  C      -2.841184     -3.736956      7.129762
  C      -2.344183     -2.806590      6.164938
  O      -2.632225     -2.842326      4.929275
  H      -0.167999     -2.840825      2.053961
  H      -0.889175      1.372255      1.545207
  H      -3.282012      1.037671      2.081735
  H      -5.150523     -0.416172      2.744932
  H      -6.501350     -5.920129      5.635113
  H     -10.478584     -4.249006      5.491198
  H      -9.985020     -3.347775      3.207659
  H      -6.616790     -3.590298      1.508879
  H      -4.483131     -6.730548      7.288641
  H      -3.385676     -4.083071     10.500665
  H      -2.284200     -2.551699      8.856693
  H      -1.681342     -1.992996      6.502601
  N      -5.306012     -3.470725      5.491431
  N      -6.029220     -3.071871      6.337278
  H      -7.055026     -3.001206      6.000191
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -5940.783456134573
  N      -2.749501     -3.545198      2.403294
  C      -2.155961     -4.516621      1.480395
  C      -2.083136     -5.862730      2.157115
  N      -3.376401     -6.099045      2.833497
  C      -4.400156     -6.462157      1.816598
  C      -5.757606     -6.266364      2.435711
  N      -5.692536     -5.079494      3.290054
  Mo     -4.065857     -4.067683      3.919920
  N      -3.384448     -5.341476      5.360282
  C      -2.737491     -6.633310      5.115250
  C      -3.261481     -7.202171      3.822975
  H      -2.917123     -7.331172      5.945136
  H      -1.642635     -6.476286      5.059490
  H      -4.256087     -7.636102      3.984356
  H      -2.594416     -7.985090      3.425210
  H      -6.527128     -6.136538      1.655706
  H      -6.068980     -7.140090      3.040298
  H      -4.288681     -5.799205      0.950472
  H      -4.244226     -7.502879      1.488498
  H      -1.154636     -4.208432      1.159448
  H      -2.772092     -4.563960      0.564422
  H      -1.285468     -5.857816      2.912441
  H      -1.886614     -6.667062      1.427582
  C      -2.240158     -2.251376      2.277831
  C      -0.884319     -2.020427      2.017777
  C      -0.377021     -0.731715      1.793070
  C       1.060231     -0.595856      1.578373
  O       1.872413     -1.525405      1.517225
  C       1.630568      0.813410      1.407986
  O       2.147955      1.292998      0.449045
  F       1.552761      1.515378      2.595935
  C      -1.260602      0.381699      1.766223
  C      -2.587773      0.192669      2.056422
  C      -3.105152     -1.096174      2.381351
  C      -4.425370     -1.231927      2.815069
  O      -4.891404     -2.320516      3.350516
  C      -6.980487     -4.810403      3.838059
  C      -7.278604     -5.341250      5.099014
  C      -8.503359     -5.080140      5.720794
  C      -8.732914     -5.425139      7.152231
  O      -9.743857     -5.976905      7.556820
  C      -7.702866     -4.888730      8.166460
  O      -6.768723     -4.133254      8.008081
  F      -8.170541     -5.071294      9.433826
  C      -9.511656     -4.386549      5.008229
  C      -9.231447     -3.886687      3.749989
  C      -7.961168     -4.057827      3.154530
  C      -7.652924     -3.429126      1.862041
  O      -8.445349     -2.752023      1.212119
  C      -3.434041     -4.987430      6.717123
  C      -4.018285     -5.829432      7.652377
  C      -4.078390     -5.473352      9.011779
  C      -4.819767     -6.274393     10.005846
  O      -4.529556     -6.298905     11.208230
  C      -6.040310     -7.017531      9.509609
  O      -6.594947     -6.932961      8.432511
  F      -6.593642     -7.783615     10.484452
  C      -3.391573     -4.314778      9.449695
  C      -2.793724     -3.475375      8.530681
  C      -2.856634     -3.752969      7.142154
  C      -2.357705     -2.816143      6.186102
  O      -2.626243     -2.837627      4.948479
  H      -0.159576     -2.835305      2.034209
  H      -0.886262      1.381059      1.535420
  H      -3.274284      1.042357      2.083086
  H      -5.129668     -0.393310      2.746168
  H      -6.519138     -5.926850      5.621281
  H     -10.481897     -4.219002      5.478284
  H      -9.979677     -3.315997      3.195697
  H      -6.612184     -3.594420      1.498490
  H      -4.479864     -6.755579      7.315964
  H      -3.383607     -4.085478     10.515940
  H      -2.304296     -2.555649      8.861100
  H      -1.701612     -2.002109      6.538755
  N      -5.294111     -3.452096      5.456392
  N      -6.020337     -3.018812      6.287995
  H      -7.037171     -2.923957      5.981919
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.947567283048
  N      -2.746294     -3.540756      2.398006
  C      -2.152473     -4.517442      1.483596
  C      -2.077390     -5.860023      2.161718
  N      -3.372627     -6.105635      2.831025
  C      -4.390244     -6.462882      1.808011
  C      -5.754944     -6.278946      2.416738
  N      -5.707915     -5.098890      3.278817
  Mo     -4.073921     -4.074018      3.928469
  N      -3.386276     -5.363262      5.376439
  C      -2.739899     -6.650625      5.116030
  C      -3.260207     -7.209268      3.819694
  H      -2.920911     -7.356959      5.939577
  H      -1.643949     -6.496473      5.062738
  H      -4.256811     -7.642524      3.972097
  H      -2.592451     -7.990565      3.417993
  H      -6.519037     -6.150166      1.630386
  H      -6.065156     -7.160910      3.011054
  H      -4.270246     -5.793017      0.948249
  H      -4.224840     -7.500612      1.473299
  H      -1.149942     -4.209378      1.164914
  H      -2.763476     -4.570607      0.563998
  H      -1.284795     -5.854519      2.922761
  H      -1.873826     -6.664658      1.433147
  C      -2.237048     -2.248923      2.262552
  C      -0.883332     -2.014975      1.991768
  C      -0.380056     -0.722624      1.768874
  C       1.050970     -0.574580      1.542760
  O       1.872909     -1.493433      1.469041
  C       1.615002      0.837998      1.377290
  O       2.123845      1.319950      0.417679
  F       1.546810      1.534849      2.569111
  C      -1.264611      0.389014      1.757312
  C      -2.588324      0.196043      2.056136
  C      -3.101533     -1.094653      2.376962
  C      -4.419536     -1.221793      2.816871
  O      -4.900803     -2.303926      3.350699
  C      -6.992193     -4.821283      3.827010
  C      -7.302861     -5.348387      5.086384
  C      -8.522887     -5.058103      5.702738
  C      -8.774065     -5.407434      7.126272
  O      -9.802460     -5.937490      7.513534
  C      -7.738213     -4.921540      8.155944
  O      -6.800732     -4.197717      8.007985
  F      -8.214520     -5.146069      9.417184
  C      -9.512035     -4.340633      4.989744
  C      -9.219438     -3.844303      3.734253
  C      -7.952550     -4.043693      3.142966
  C      -7.622924     -3.420001      1.853731
  O      -8.396931     -2.725823      1.204261
  C      -3.435497     -5.011721      6.734654
  C      -4.015507     -5.853205      7.676815
  C      -4.072780     -5.491142      9.038680
  C      -4.791894     -6.285408     10.056948
  O      -4.475016     -6.289227     11.250407
  C      -6.029290     -7.050462      9.617505
  O      -6.628487     -6.989215      8.567260
  F      -6.531140     -7.802372     10.628654
  C      -3.392801     -4.325007      9.465733
  C      -2.805532     -3.486344      8.540837
  C      -2.866968     -3.771477      7.154612
  C      -2.366554     -2.828531      6.206862
  O      -2.618404     -2.836399      4.967619
  H      -0.158938     -2.830371      1.997243
  H      -0.894628      1.391515      1.530781
  H      -3.276219      1.045095      2.092787
  H      -5.117605     -0.376853      2.755493
  H      -6.554817     -5.947184      5.609698
  H     -10.479911     -4.153797      5.458494
  H      -9.952369     -3.254534      3.178622
  H      -6.587494     -3.611038      1.489661
  H      -4.470234     -6.783454      7.343389
  H      -3.381918     -4.087681     10.530564
  H      -2.322488     -2.560644      8.865526
  H      -1.718556     -2.012962      6.573590
  N      -5.280060     -3.443648      5.429264
  N      -6.007701     -2.975491      6.241702
  H      -7.014974     -2.863886      5.965681
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.957106007147
  N      -2.736318     -3.535054      2.404511
  C      -2.144342     -4.517536      1.496764
  C      -2.064546     -5.858015      2.175855
  N      -3.357916     -6.110771      2.842330
  C      -4.378689     -6.460080      1.823295
  C      -5.744447     -6.285061      2.436009
  N      -5.706285     -5.110410      3.300380
  Mo     -4.065094     -4.076614      3.951697
  N      -3.366772     -5.377760      5.393920
  C      -2.721115     -6.660982      5.125626
  C      -3.244026     -7.213598      3.828529
  H      -2.901825     -7.374002      5.944150
  H      -1.624822     -6.508938      5.074617
  H      -4.241939     -7.644374      3.979328
  H      -2.580016     -7.996423      3.423193
  H      -6.509895     -6.159296      1.650127
  H      -6.048788     -7.172755      3.025001
  H      -4.259358     -5.784423      0.968161
  H      -4.211421     -7.494911      1.479860
  H      -1.141843     -4.212712      1.175156
  H      -2.753225     -4.575232      0.576231
  H      -1.274187     -5.851448      2.939078
  H      -1.855316     -6.662336      1.448022
  C      -2.225185     -2.245888      2.250874
  C      -0.874919     -2.006887      1.963084
  C      -0.379730     -0.713805      1.729108
  C       1.045998     -0.555626      1.480043
  O       1.874616     -1.466221      1.395851
  C       1.599405      0.860732      1.299444
  O       2.092610      1.338333      0.330014
  F       1.550502      1.563571      2.488967
  C      -1.266405      0.395279      1.729596
  C      -2.586448      0.197989      2.045165
  C      -3.091220     -1.094064      2.371168
  C      -4.409523     -1.216727      2.821531
  O      -4.895194     -2.292598      3.358937
  C      -6.984611     -4.832672      3.862721
  C      -7.295501     -5.346335      5.130855
  C      -8.514731     -5.040675      5.742885
  C      -8.792281     -5.384167      7.165220
  O      -9.842062     -5.885481      7.535014
  C      -7.763129     -4.909594      8.210206
  O      -6.812888     -4.208949      8.052208
  F      -8.269367     -5.115240      9.468446
  C      -9.495185     -4.319763      5.025208
  C      -9.200726     -3.831846      3.765905
  C      -7.938329     -4.048947      3.175893
  C      -7.606564     -3.435798      1.879047
  O      -8.376606     -2.739983      1.230575
  C      -3.419762     -5.028904      6.745739
  C      -4.010522     -5.874056      7.676207
  C      -4.104639     -5.509789      9.030788
  C      -4.856288     -6.310487     10.014130
  O      -4.605824     -6.312954     11.221389
  C      -6.056383     -7.095660      9.497068
  O      -6.578814     -7.046666      8.409446
  F      -6.594635     -7.872550     10.469531
  C      -3.449265     -4.335176      9.473724
  C      -2.846167     -3.493569      8.560719
  C      -2.873207     -3.781805      7.172778
  C      -2.363083     -2.830779      6.236459
  O      -2.595465     -2.828639      4.992164
  H      -0.148824     -2.820122      1.959256
  H      -0.902899      1.398633      1.498416
  H      -3.277065      1.044062      2.088579
  H      -5.102937     -0.366610      2.768339
  H      -6.548906     -5.941599      5.659281
  H     -10.461095     -4.123244      5.493439
  H      -9.927801     -3.238338      3.207190
  H      -6.574966     -3.638061      1.510800
  H      -4.458299     -6.805075      7.332111
  H      -3.472110     -4.092169     10.536690
  H      -2.384062     -2.560636      8.893833
  H      -1.731699     -2.010417      6.622745
  N      -5.234235     -3.445411      5.422243
  N      -5.960647     -2.939814      6.219139
  H      -6.963672     -2.809179      5.964898
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.964504995412
  N      -2.733163     -3.526184      2.416466
  C      -2.138145     -4.519167      1.521836
  C      -2.063884     -5.858139      2.203362
  N      -3.360226     -6.112807      2.857230
  C      -4.379848     -6.449864      1.837390
  C      -5.747729     -6.276665      2.447164
  N      -5.718040     -5.106967      3.313109
  Mo     -4.072702     -4.069662      3.974184
  N      -3.370475     -5.379955      5.411998
  C      -2.728323     -6.662312      5.140460
  C      -3.253508     -7.213339      3.842784
  H      -2.910317     -7.378764      5.955994
  H      -1.631685     -6.514696      5.092861
  H      -4.253907     -7.638518      3.992161
  H      -2.594950     -8.001891      3.439592
  H      -6.508623     -6.151715      1.656363
  H      -6.054453     -7.167833      3.029638
  H      -4.255597     -5.768987      0.987261
  H      -4.216334     -7.482488      1.484562
  H      -1.131629     -4.224010      1.203661
  H      -2.737800     -4.579680      0.595747
  H      -1.281316     -5.851447      2.974376
  H      -1.844437     -6.663019      1.478781
  C      -2.215300     -2.241765      2.244658
  C      -0.865701     -2.000848      1.948495
  C      -0.375355     -0.709394      1.702950
  C       1.049029     -0.546639      1.438674
  O       1.879867     -1.453671      1.351807
  C       1.595701      0.871885      1.242760
  O       2.079139      1.343744      0.264439
  F       1.558737      1.582758      2.427821
  C      -1.260502      0.399935      1.707110
  C      -2.579871      0.201967      2.031070
  C      -3.080522     -1.089468      2.360419
  C      -4.404678     -1.206625      2.809405
  O      -4.895781     -2.274186      3.348702
  C      -6.997293     -4.830436      3.870853
  C      -7.323613     -5.337622      5.137337
  C      -8.549436     -5.026112      5.728676
  C      -8.862323     -5.384564      7.139831
  O      -9.929126     -5.869238      7.482239
  C      -7.832833     -4.942288      8.198879
  O      -6.858272     -4.264923      8.043000
  F      -8.334938     -5.179742      9.455066
  C      -9.513935     -4.296181      5.002964
  C      -9.201585     -3.806366      3.747354
  C      -7.936358     -4.037891      3.173570
  C      -7.589523     -3.426071      1.875945
  O      -8.350558     -2.724573      1.224059
  C      -3.414447     -5.033392      6.761273
  C      -3.994048     -5.886991      7.694365
  C      -4.081309     -5.530247      9.048403
  C      -4.808662     -6.350305     10.031473
  O      -4.552775     -6.359516     11.236471
  C      -6.001488     -7.151503      9.512034
  O      -6.540495     -7.084626      8.435110
  F      -6.516182     -7.949045     10.480951
  C      -3.441964     -4.347565      9.493568
  C      -2.855391     -3.495512      8.580850
  C      -2.880216     -3.781550      7.191506
  C      -2.370321     -2.822685      6.263294
  O      -2.588352     -2.814683      5.015484
  H      -0.139145     -2.812874      1.941964
  H      -0.898904      1.402107      1.471414
  H      -3.271604      1.046175      2.074197
  H      -5.090611     -0.349839      2.756885
  H      -6.585300     -5.931443      5.677578
  H     -10.483569     -4.095611      5.460188
  H      -9.915814     -3.205631      3.181258
  H      -6.557191     -3.635425      1.514629
  H      -4.434780     -6.821284      7.349859
  H      -3.464191     -4.107846     10.556652
  H      -2.404758     -2.558113      8.914804
  H      -1.748369     -2.001914      6.663191
  N      -5.211427     -3.444717      5.403313
  N      -5.930784     -2.912983      6.182607
  H      -6.928709     -2.763661      5.938519
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.969666993229
  N      -2.726152     -3.515863      2.432253
  C      -2.123843     -4.519495      1.552024
  C      -2.058457     -5.858968      2.235887
  N      -3.357192     -6.112527      2.877024
  C      -4.381703     -6.432962      1.861990
  C      -5.746325     -6.255092      2.480199
  N      -5.714512     -5.088534      3.347772
  Mo     -4.069349     -4.054013      4.002308
  N      -3.364076     -5.366984      5.421481
  C      -2.725032     -6.652333      5.157064
  C      -3.256842     -7.209195      3.861454
  H      -2.907737     -7.368089      5.972533
  H      -1.628503     -6.508676      5.113503
  H      -4.258647     -7.627988      4.017855
  H      -2.606695     -8.007705      3.464500
  H      -6.507203     -6.129726      1.689043
  H      -6.055072     -7.147672      3.059059
  H      -4.259034     -5.747218      1.015418
  H      -4.233338     -7.463785      1.495987
  H      -1.111963     -4.238812      1.236830
  H      -2.713061     -4.581093      0.619874
  H      -1.283140     -5.850818      3.013853
  H      -1.826540     -6.663276      1.514405
  C      -2.197779     -2.240020      2.232151
  C      -0.848066     -1.998605      1.925739
  C      -0.364097     -0.711541      1.663287
  C       1.063808     -0.550656      1.384598
  O       1.889604     -1.460120      1.300951
  C       1.604346      0.869267      1.171003
  O       2.078028      1.336996      0.183389
  F       1.575184      1.588206      2.350063
  C      -1.245484      0.400059      1.664667
  C      -2.565493      0.203645      1.996874
  C      -3.061338     -1.085054      2.335068
  C      -4.396618     -1.200254      2.779297
  O      -4.879944     -2.260962      3.324245
  C      -6.996435     -4.821468      3.904377
  C      -7.326911     -5.327671      5.169464
  C      -8.558832     -5.025914      5.749947
  C      -8.893436     -5.413560      7.152215
  O      -9.967409     -5.893413      7.476718
  C      -7.860122     -4.989963      8.215321
  O      -6.863476     -4.319541      8.051925
  F      -8.334328     -5.249141      9.472516
  C      -9.518140     -4.291320      5.026126
  C      -9.198010     -3.790691      3.773801
  C      -7.931878     -4.025206      3.207181
  C      -7.589751     -3.405894      1.906204
  O      -8.356308     -2.703247      1.261017
  C      -3.406925     -5.023549      6.766324
  C      -3.989434     -5.887714      7.692006
  C      -4.106120     -5.535547      9.038297
  C      -4.841396     -6.378287      9.994169
  O      -4.632145     -6.388078     11.207616
  C      -5.985683     -7.214738      9.417618
  O      -6.471696     -7.164990      8.314955
  F      -6.497127     -8.057745     10.351620
  C      -3.498320     -4.341505      9.500680
  C      -2.905076     -3.480882      8.601448
  C      -2.896654     -3.765308      7.209658
  C      -2.375891     -2.800430      6.292220
  O      -2.575981     -2.793692      5.038288
  H      -0.119825     -2.808441      1.921221
  H      -0.883533      1.398837      1.419975
  H      -3.258097      1.046101      2.034537
  H      -5.076546     -0.338355      2.718300
  H      -6.589912     -5.916581      5.715692
  H     -10.490390     -4.096744      5.478359
  H      -9.907905     -3.185944      3.208338
  H      -6.559142     -3.614072      1.539906
  H      -4.418388     -6.824042      7.339579
  H      -3.549642     -4.103641     10.562430
  H      -2.477552     -2.537165      8.944922
  H      -1.769161     -1.977109      6.707799
  N      -5.178634     -3.449025      5.397062
  N      -5.886044     -2.900737      6.175511
  H      -6.888411     -2.740831      5.937916
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.973559108656
  N      -2.721290     -3.506189      2.429514
  C      -2.115404     -4.516236      1.560356
  C      -2.054600     -5.855430      2.242085
  N      -3.356809     -6.117157      2.870762
  C      -4.376931     -6.422543      1.850298
  C      -5.746095     -6.251450      2.462302
  N      -5.726470     -5.092301      3.341554
  Mo     -4.076307     -4.052817      4.014515
  N      -3.366941     -5.382566      5.428719
  C      -2.731771     -6.667720      5.151222
  C      -3.263591     -7.215538      3.852307
  H      -2.916273     -7.390024      5.961133
  H      -1.634060     -6.529477      5.109319
  H      -4.267912     -7.630598      4.004741
  H      -2.616504     -8.017068      3.453894
  H      -6.501681     -6.123361      1.665388
  H      -6.056696     -7.151826      3.029349
  H      -4.246481     -5.726676      1.012638
  H      -4.228956     -7.449255      1.470259
  H      -1.099387     -4.241333      1.250709
  H      -2.695394     -4.579557      0.621792
  H      -1.286537     -5.848191      3.027774
  H      -1.811142     -6.657032      1.519770
  C      -2.188891     -2.236933      2.214929
  C      -0.840251     -1.994247      1.898148
  C      -0.361946     -0.704030      1.636364
  C       1.062018     -0.534280      1.346406
  O       1.891673     -1.436154      1.250544
  C       1.595292      0.888522      1.136859
  O       2.057593      1.359909      0.148792
  F       1.575824      1.600273      2.319247
  C      -1.241233      0.407567      1.650926
  C      -2.558044      0.208961      1.989838
  C      -3.050808     -1.079920      2.323437
  C      -4.388187     -1.187439      2.765903
  O      -4.878549     -2.243035      3.307996
  C      -7.007529     -4.824511      3.895416
  C      -7.348903     -5.332093      5.154153
  C      -8.580080     -5.016360      5.725611
  C      -8.929832     -5.420948      7.115468
  O     -10.010647     -5.888022      7.427690
  C      -7.898576     -5.038277      8.185941
  O      -6.910586     -4.393413      8.032375
  F      -8.365500     -5.341299      9.431612
  C      -9.523624     -4.261426      5.004631
  C      -9.189668     -3.755290      3.759944
  C      -7.925145     -4.007899      3.199845
  C      -7.566497     -3.387326      1.904634
  O      -8.319139     -2.669406      1.263956
  C      -3.406620     -5.044935      6.778725
  C      -3.984293     -5.911704      7.713466
  C      -4.102349     -5.553524      9.063678
  C      -4.817386     -6.383398     10.054656
  O      -4.578400     -6.350862     11.259641
  C      -5.977224     -7.265039      9.562660
  O      -6.525418     -7.271976      8.492572
  F      -6.423221     -8.072365     10.558465
  C      -3.504787     -4.349667      9.514364
  C      -2.921280     -3.490743      8.610372
  C      -2.907588     -3.781224      7.220960
  C      -2.384613     -2.809263      6.314166
  O      -2.567791     -2.790588      5.060163
  H      -0.112282     -2.804618      1.884976
  H      -0.880956      1.408664      1.410001
  H      -3.251114      1.051976      2.034690
  H      -5.060756     -0.318949      2.705686
  H      -6.621142     -5.930470      5.702331
  H     -10.495926     -4.056410      5.453712
  H      -9.886035     -3.133352      3.195210
  H      -6.540156     -3.611073      1.538282
  H      -4.406064     -6.850321      7.363619
  H      -3.556960     -4.103112     10.574744
  H      -2.502670     -2.540343      8.948783
  H      -1.786863     -1.985828      6.743867
  N      -5.168434     -3.442367      5.382415
  N      -5.866530     -2.860441      6.149251
  H      -6.857599     -2.683757      5.934380
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.977168947107
  N      -2.723928     -3.504208      2.439292
  C      -2.106891     -4.523666      1.585960
  C      -2.053298     -5.861334      2.272737
  N      -3.358459     -6.124147      2.889769
  C      -4.380854     -6.415189      1.871518
  C      -5.748321     -6.242054      2.487262
  N      -5.728213     -5.087125      3.371466
  Mo     -4.078872     -4.044994      4.041180
  N      -3.357876     -5.373556      5.442537
  C      -2.727303     -6.662203      5.168018
  C      -3.269693     -7.216626      3.874571
  H      -2.908555     -7.381114      5.981659
  H      -1.629637     -6.527789      5.121726
  H      -4.275586     -7.624255      4.036567
  H      -2.631142     -8.027878      3.481439
  H      -6.502231     -6.111609      1.688946
  H      -6.061955     -7.143968      3.049936
  H      -4.249504     -5.712867      1.039336
  H      -4.243827     -7.438903      1.478025
  H      -1.086446     -4.258345      1.282348
  H      -2.675336     -4.591355      0.640531
  H      -1.293499     -5.848890      3.066281
  H      -1.795478     -6.663876      1.555956
  C      -2.190115     -2.240555      2.203590
  C      -0.843038     -1.996773      1.872423
  C      -0.368437     -0.708527      1.606006
  C       1.057123     -0.540918      1.303952
  O       1.881655     -1.445414      1.199239
  C       1.590131      0.883514      1.095992
  O       2.041170      1.361158      0.104162
  F       1.582898      1.587857      2.282356
  C      -1.243172      0.406404      1.629484
  C      -2.559252      0.208339      1.978027
  C      -3.048828     -1.080345      2.313040
  C      -4.391220     -1.187106      2.753959
  O      -4.876256     -2.240047      3.296105
  C      -7.016338     -4.815730      3.908506
  C      -7.379662     -5.313085      5.165462
  C      -8.618673     -4.986466      5.715394
  C      -9.007678     -5.418157      7.088863
  O     -10.103571     -5.870589      7.372337
  C      -7.971834     -5.096488      8.177335
  O      -6.956250     -4.469415      8.035827
  F      -8.431355     -5.444590      9.411976
  C      -9.541072     -4.216570      4.983508
  C      -9.181573     -3.711753      3.743707
  C      -7.914313     -3.986761      3.200709
  C      -7.536941     -3.376714      1.903301
  O      -8.275223     -2.649224      1.255061
  C      -3.388086     -5.036200      6.790002
  C      -3.951478     -5.912737      7.724532
  C      -4.076219     -5.559604      9.070851
  C      -4.776025     -6.414171     10.047283
  O      -4.559426     -6.385425     11.256623
  C      -5.896819     -7.324310      9.517147
  O      -6.432726     -7.314812      8.440761
  F      -6.338159     -8.161023     10.491717
  C      -3.506728     -4.344147      9.528028
  C      -2.934406     -3.475248      8.626333
  C      -2.908429     -3.766096      7.235994
  C      -2.387725     -2.788631      6.332372
  O      -2.562701     -2.774709      5.075970
  H      -0.114540     -2.806296      1.852754
  H      -0.882005      1.406787      1.388111
  H      -3.251835      1.051351      2.027439
  H      -5.061418     -0.316487      2.686214
  H      -6.665635     -5.914899      5.727734
  H     -10.518609     -4.003240      5.416984
  H      -9.861039     -3.079968      3.169668
  H      -6.512552     -3.620124      1.543652
  H      -4.362862     -6.856907      7.373319
  H      -3.570501     -4.099667     10.588068
  H      -2.534751     -2.517246      8.965962
  H      -1.799940     -1.960628      6.767177
  N      -5.161047     -3.438995      5.396336
  N      -5.848635     -2.845459      6.173082
  H      -6.839908     -2.654313      5.965411
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668053-OtkK/orca E -6665.978650830156
  N      -2.721355     -3.506422      2.447119
  C      -2.086788     -4.528364      1.603827
  C      -2.054508     -5.870920      2.287545
  N      -3.366460     -6.131273      2.889020
  C      -4.392510     -6.401706      1.872032
  C      -5.755620     -6.216382      2.494416
  N      -5.722177     -5.059596      3.385519
  Mo     -4.082172     -4.033621      4.054207
  N      -3.359831     -5.356752      5.431384
  C      -2.734510     -6.654523      5.163904
  C      -3.286174     -7.219575      3.876188
  H      -2.913666     -7.364040      5.985278
  H      -1.637232     -6.522439      5.112436
  H      -4.292860     -7.620141      4.051690
  H      -2.654859     -8.042532      3.494296
  H      -6.507845     -6.077063      1.696405
  H      -6.079891     -7.114394      3.056595
  H      -4.260592     -5.692422      1.045266
  H      -4.279169     -7.422415      1.461970
  H      -1.059485     -4.276771      1.313553
  H      -2.639902     -4.588780      0.648077
  H      -1.304870     -5.856948      3.090855
  H      -1.780607     -6.669897      1.572241
  C      -2.187772     -2.248388      2.202403
  C      -0.837309     -2.001522      1.873328
  C      -0.368559     -0.714116      1.601779
  C       1.063365     -0.555592      1.301718
  O       1.878395     -1.467285      1.201605
  C       1.595880      0.867835      1.089254
  O       2.043974      1.344103      0.097174
  F       1.590420      1.568207      2.275702
  C      -1.240257      0.403399      1.618000
  C      -2.556775      0.205513      1.962550
  C      -3.046245     -1.081865      2.298621
  C      -4.395370     -1.192833      2.721977
  O      -4.862949     -2.250578      3.265156
  C      -7.021289     -4.786693      3.902974
  C      -7.396523     -5.280873      5.156957
  C      -8.651397     -4.969954      5.690235
  C      -9.046898     -5.440484      7.050615
  O     -10.141568     -5.901840      7.324839
  C      -8.021452     -5.151349      8.157623
  O      -7.006061     -4.528843      8.048585
  F      -8.468613     -5.540767      9.373569
  C      -9.568825     -4.199300      4.947770
  C      -9.191123     -3.689266      3.716410
  C      -7.915188     -3.962673      3.185846
  C      -7.528240     -3.360521      1.890655
  O      -8.259571     -2.631833      1.233304
  C      -3.377146     -5.024535      6.787777
  C      -3.920337     -5.909811      7.727247
  C      -4.036913     -5.561553      9.078578
  C      -4.721652     -6.421289     10.063496
  O      -4.504482     -6.370944     11.272601
  C      -5.820147     -7.360288      9.549710
  O      -6.374706     -7.366750      8.482430
  F      -6.242661     -8.191379     10.537500
  C      -3.482861     -4.338723      9.534285
  C      -2.927485     -3.464279      8.628715
  C      -2.906311     -3.753279      7.238823
  C      -2.393094     -2.773252      6.333616
  O      -2.571813     -2.773923      5.079814
  H      -0.104457     -2.807325      1.856938
  H      -0.876262      1.403007      1.374733
  H      -3.250138      1.049579      2.004602
  H      -5.066573     -0.324277      2.633731
  H      -6.686491     -5.877133      5.731649
  H     -10.555701     -3.992737      5.365154
  H      -9.866023     -3.058215      3.134927
  H      -6.499124     -3.603291      1.543250
  H      -4.330861     -6.855482      7.377399
  H      -3.546116     -4.096289     10.595362
  H      -2.536458     -2.500636      8.965287
  H      -1.802314     -1.942252      6.758744
  N      -5.211316     -3.427984      5.450354
  N      -5.885496     -2.847760      6.265563
  H      -6.882958     -2.661810      6.052148
