     30
[4]helicene
  C       1.21967        2.54388       -0.18690
  C       2.41015        1.89572       -0.33632
  C       0.00000        1.81936        0.00001
  C       2.48451        0.47709       -0.18039
  C       0.00000        0.39976        0.00001
  C       1.28714       -0.27735        0.05670
  C      -1.21968        2.54388        0.18692
  C      -2.41015        1.89572        0.33631
  C      -2.48451        0.47708        0.18037
  C      -1.28714       -0.27735       -0.05669
  H       1.17060        3.63473       -0.22964
  H       3.33232        2.45249       -0.51974
  H      -1.17061        3.63472        0.22968
  H      -3.33232        2.45249        0.51971
  C      -3.74302       -0.17552        0.18665
  C      -1.45261       -1.63936       -0.43074
  C      -2.69591       -2.24593       -0.45142
  C      -3.85344       -1.52046       -0.10397
  H      -4.63485        0.41980        0.39892
  H      -0.59092       -2.21278       -0.76235
  H      -2.77949       -3.29114       -0.75858
  H      -4.83057       -2.00889       -0.10466
  C       3.85344       -1.52046        0.10394
  C       3.74302       -0.17552       -0.18669
  C       2.69591       -2.24592        0.45143
  C       1.45262       -1.63935        0.43078
  H       4.83056       -2.00889        0.10462
  H       4.63484        0.41979       -0.39899
  H       2.77951       -3.29113        0.75861
  H       0.59093       -2.21275        0.76241
     36
[5]helicene
  C       0.65324        3.25786       -0.20251
  C      -0.65324        3.25786        0.20251
  C       1.37250        2.03296       -0.32081
  C      -1.37250        2.03296        0.32081
  C       0.72247        0.79567       -0.05039
  C      -0.72247        0.79567        0.05039
  C       2.76038        2.05393       -0.67427
  C       3.50887        0.91392       -0.67136
  C       2.95523       -0.30962       -0.17748
  C       1.57472       -0.36111        0.19709
  H       1.18343        4.19574       -0.38460
  H      -1.18343        4.19574        0.38460
  H       3.20628        3.01242       -0.95139
  H       4.56002        0.93296       -0.96933
  C       3.78302       -1.44310        0.02831
  C       1.13743       -1.50753        0.91211
  C       1.97369       -2.58435        1.13806
  C       3.30185       -2.57159        0.66118
  H       4.82575       -1.39123       -0.29548
  H       0.12465       -1.53279        1.30847
  H       1.60359       -3.44568        1.69898
  H       3.95274       -3.43353        0.82513
  C      -3.50887        0.91392        0.67136
  C      -2.76039        2.05393        0.67427
  C      -2.95523       -0.30962        0.17748
  C      -1.57472       -0.36111       -0.19709
  C      -3.78302       -1.44310       -0.02831
  C      -3.30185       -2.57159       -0.66118
  C      -1.97369       -2.58435       -1.13806
  C      -1.13743       -1.50753       -0.91211
  H      -4.56002        0.93295        0.96933
  H      -3.20628        3.01242        0.95139
  H      -4.82575       -1.39123        0.29548
  H      -3.95274       -3.43353       -0.82513
  H      -1.60359       -3.44568       -1.69898
  H      -0.12465       -1.53279       -1.30847
     42
[6]helicene
  C      -2.31058        2.92477        0.73987
  C      -1.17386        3.59849        0.38773
  C      -2.40557        1.51665        0.53308
  C       0.00006        2.88752        0.00000
  C      -1.29025        0.79475        0.02664
  C       0.00003        1.45862       -0.00001
  C      -3.64144        0.83935        0.79185
  C      -3.80376       -0.47820        0.47919
  C      -2.78157       -1.18356       -0.23262
  C      -1.54202       -0.53053       -0.52087
  H      -3.18746        3.46017        1.11169
  H      -1.13172        4.68945        0.43252
  H      -4.45435        1.40784        1.25044
  H      -4.73936       -0.99584        0.70474
  C      -3.01096       -2.49846       -0.71081
  C      -0.64361       -1.19143       -1.39688
  C      -0.90317       -2.46022       -1.87890
  C      -2.08296       -3.13847       -1.50829
  H      -3.95469       -2.98782       -0.45625
  H       0.26399       -0.68248       -1.71263
  H      -0.18905       -2.93623       -2.55464
  H      -2.27400       -4.14925       -1.87617
  C       2.31070        2.92469       -0.73987
  C       1.17400        3.59845       -0.38773
  C       2.40563        1.51656       -0.53308
  C       1.29028        0.79470       -0.02665
  C       3.64149        0.83922       -0.79184
  C       3.80375       -0.47834       -0.47916
  C       2.78153       -1.18365        0.23264
  C       1.54200       -0.53058        0.52086
  H       3.18759        3.46006       -1.11169
  H       1.13190        4.68941       -0.43251
  H       4.45442        1.40768       -1.25042
  H       4.73934       -0.99601       -0.70471
  C       3.01086       -2.49857        0.71084
  C       0.64354       -1.19146        1.39685
  C       0.90305       -2.46026        1.87887
  C       2.08283       -3.13854        1.50830
  H       3.95458       -2.98796        0.45629
  H      -0.26405       -0.68248        1.71257
  H       0.18890       -2.93624        2.55460
  H       2.27383       -4.14932        1.87618
     48
[7]helicene
  C      -3.50271       -0.48119        1.70337
  C      -2.80316       -0.44701        2.87850
  C      -2.88976       -0.06292        0.48346
  C      -1.40090       -0.17852        2.87983
  C      -1.53235        0.35229        0.48154
  C      -0.72501        0.04973        1.64556
  C      -3.63928       -0.05544       -0.73709
  C      -3.08785        0.39753       -1.90046
  C      -1.79868        1.01894       -1.89723
  C      -1.04825        1.07401       -0.68237
  H      -4.55664       -0.76941        1.68769
  H      -3.29391       -0.66528        3.83009
  H      -4.66099       -0.44298       -0.71787
  H      -3.64785        0.35647       -2.83789
  C      -1.28605        1.63810       -3.06506
  C       0.10835        1.89386       -0.66127
  C       0.57236        2.51625       -1.80458
  C      -0.10835        2.35819       -3.03004
  H      -1.85784        1.55497       -3.99285
  H       0.63401        2.05074        0.27746
  H       1.46914        3.13760       -1.75377
  H       0.27542        2.83308       -3.93595
  C       0.67042        0.13509        4.10580
  C      -0.67042       -0.13509        4.10580
  C       1.40090        0.17852        2.87983
  C       0.72501       -0.04973        1.64556
  C       2.80316        0.44701        2.87850
  C       3.50271        0.48119        1.70337
  C       2.88976        0.06292        0.48346
  C       1.53235       -0.35229        0.48154
  H       1.21545        0.26932        5.04330
  H      -1.21545       -0.26932        5.04330
  H       3.29391        0.66528        3.83009
  H       4.55664        0.76941        1.68769
  C       3.63928        0.05544       -0.73709
  C       1.04825       -1.07401       -0.68237
  C       1.79868       -1.01894       -1.89723
  C       3.08785       -0.39753       -1.90046
  H       4.66099        0.44298       -0.71787
  H       3.64785       -0.35647       -2.83789
  C       1.28605       -1.63810       -3.06506
  C      -0.10835       -1.89386       -0.66127
  C       0.10835       -2.35819       -3.03004
  C      -0.57236       -2.51625       -1.80458
  H       1.85784       -1.55497       -3.99285
  H      -0.27542       -2.83308       -3.93595
  H      -1.46914       -3.13760       -1.75377
  H      -0.63401       -2.05074        0.27746
     48
AZU1
  C      -2.07243        1.06206        0.72803
  C      -2.83253        1.86548        1.57895
  H      -2.32219        2.63532        2.15899
  C      -4.23032        1.75165        1.68249
  H      -4.77963        2.39802        2.37063
  C      -4.89484        0.87066        0.86159
  H      -5.98626        0.81880        0.85988
  C      -4.17480       -0.00012        0.00000
  C      -4.89477       -0.87094       -0.86162
  H      -5.98619       -0.81914       -0.85993
  C      -4.23018       -1.75189       -1.68250
  H      -4.77944       -2.39824       -2.37071
  C      -2.83239       -1.86562       -1.57896
  H      -2.32199       -2.63544       -2.15898
  C      -2.07235       -1.06215       -0.72802
  C      -2.73132       -0.00008        0.00002
  C      -0.69361        1.50176        0.45714
  C       0.42516        0.72208        0.03700
  C       1.48899        1.61302       -0.27888
  C       2.68297        1.28414       -0.91985
  H       2.79196        0.23255       -1.19470
  C       3.75673        2.10989       -1.27523
  H       4.58847        1.60750       -1.77729
  C       3.91357        3.48517       -1.07167
  H       4.86790        3.90163       -1.41037
  C       3.01937        4.41092       -0.52252
  H       3.36831        5.44683       -0.48628
  C       1.72307        4.18798       -0.04720
  H       1.17924        5.07671        0.29135
  C       1.01673        2.98919        0.05709
  C      -0.30987        2.86283        0.49344
  H      -0.95476        3.69933        0.75597
  C      -0.69350       -1.50181       -0.45710
  C      -0.30970       -2.86282       -0.49345
  H      -0.95451       -3.69937       -0.75601
  C       1.01697       -2.98910       -0.05716
  C       1.72338       -4.18783        0.04700
  H       1.17962       -5.07658       -0.29160
  C       3.01972       -4.41073        0.52234
  H       3.36870       -5.44663        0.48599
  C       3.91382       -3.48500        1.07157
  H       4.86822       -3.90138        1.41020
  C       3.75683       -2.10973        1.27534
  H       4.58852       -1.60736        1.77750
  C       2.68304       -1.28404        0.92006
  H       2.79193       -0.23248        1.19505
  C       1.48905       -1.61292        0.27904
  C       0.42523       -0.72206       -0.03688
     72
AZU2
  C       2.58230       -1.28824        0.19161
  H       1.20071       -4.96115        0.26968
  H       3.60212       -4.55954        0.57369
  C       4.90623       -2.15631        0.57049
  C       7.69179       -1.68835        0.84732
  C       5.45204       -0.84563        0.36498
  C       5.80295       -3.19687        0.91956
  C       7.16201       -2.97661        1.05469
  C       6.84821       -0.64714        0.51096
  H       5.42101       -4.20015        1.10493
  H       7.25760        0.35240        0.37795
  H       8.76338       -1.51008        0.96281
  C       1.14466        1.57766       -0.47982
  C       2.48229        1.21168       -0.38334
  C       1.88904        3.73451       -1.48338
  C       3.49782        2.13972       -0.71824
  C       0.89390        2.85703       -1.10892
  C       3.26258        3.41346       -1.25370
  C       4.78774        1.59155       -0.45329
  H       4.29193        5.20477       -1.96131
  H       1.62280        4.68088       -1.96065
  C       5.88405        2.39665       -0.73721
  H       6.90886        2.06249       -0.57576
  C       5.67313        3.69599       -1.27329
  C       4.40724        4.20523       -1.53508
  C       3.16827       -0.00759        0.02673
  C       4.55290        0.21349        0.02277
  C       0.00000        0.77462       -0.00002
  C       0.00000       -0.62174       -0.00002
  H      -8.76339       -1.51007       -0.96283
  C      -7.69179       -1.68834       -0.84733
  C      -4.90624       -2.15630       -0.57049
  C      -6.84821       -0.64713       -0.51097
  C      -7.16202       -2.97660       -1.05469
  C      -5.80295       -3.19686       -0.91956
  C      -5.45205       -0.84562       -0.36498
  H      -5.42102       -4.20014       -1.10493
  C      -3.47566       -2.39794       -0.41047
  C      -0.72105       -2.85714       -0.07253
  C      -2.58231       -1.28824       -0.19161
  C      -2.94072       -3.70609       -0.43321
  C      -1.58830       -3.94045       -0.25387
  C      -1.18345       -1.52424       -0.05035
  H      -3.60214       -4.55954       -0.57366
  H      -1.20072       -4.96115       -0.26966
  C      -5.88404        2.39665        0.73724
  C      -4.78774        1.59156        0.45330
  C      -4.40723        4.20522        1.53510
  C      -3.49781        2.13972        0.71824
  C      -5.67312        3.69599        1.27332
  C      -3.26257        3.41346        1.25371
  C      -2.48229        1.21168        0.38333
  H      -1.62278        4.68088        1.96064
  H      -4.29191        5.20476        1.96133
  C      -1.14465        1.57766        0.47980
  C      -0.89389        2.85703        1.10890
  C      -1.88903        3.73450        1.48337
  C      -4.55290        0.21349       -0.02278
  C      -3.16827       -0.00758       -0.02674
  H       0.14081        3.13622        1.30425
  H      -0.14079        3.13623       -1.30428
  H      -7.25760        0.35241       -0.37797
  H      -6.90885        2.06249        0.57579
  C       0.72104       -2.85714        0.07253
  C       3.47565       -2.39794        0.41047
  C       1.18344       -1.52424        0.05034
  C       1.58829       -3.94045        0.25389
  C       2.94071       -3.70609        0.43323
  H      -6.54844        4.31163        1.49437
  H       6.54845        4.31163       -1.49433
  H       7.82104       -3.80247        1.33190
  H      -7.82105       -3.80245       -1.33190
     66
AZU3
  C      -5.29925       -1.59055       -1.16107
  H      -6.36524       -1.82660       -1.10814
  C      -4.39999       -2.51742       -1.65263
  H      -4.74310       -3.50431       -1.97173
  C      -3.04204       -2.16340       -1.78474
  H      -2.33261       -2.86648       -2.22641
  C      -2.59913       -0.92343       -1.36290
  H      -1.55514       -0.65850       -1.51452
  C      -3.47732        0.01694       -0.76862
  C      -4.87021       -0.30619       -0.74440
  C      -5.82174        0.69555       -0.36567
  H      -6.88196        0.43140       -0.34733
  C      -5.41589        1.97239       -0.11501
  H      -6.14522        2.76087        0.08642
  C      -4.02405        2.31658       -0.08843
  C      -3.03600        1.30852       -0.26260
  C      -1.65599        1.63599        0.02921
  C      -1.28509        3.01916        0.04864
  C      -2.29897        4.01283        0.08168
  H      -2.01185        5.06305        0.14005
  C      -3.62584        3.66703        0.10109
  H      -4.39775        4.43248        0.21095
  C       0.12193        3.38594        0.05592
  C       1.03438        2.33150        0.04266
  C       0.67173        0.96374        0.18510
  C      -0.64406        0.61447        0.34633
  C      -1.00849       -0.65319        1.01021
  C      -2.09697       -0.56422        1.88459
  H      -2.49556        0.42335        2.11180
  C      -2.73493       -1.68751        2.41395
  H      -3.58825       -1.57310        3.08512
  C      -2.31097       -2.92958        1.99718
  H      -2.84459       -3.83484        2.29508
  C      -1.16079       -3.06848        1.18726
  C      -0.37722       -1.92852        0.77390
  C       0.94334       -2.18935        0.17484
  C       2.04164       -1.23146        0.04007
  C       1.90548        0.18651        0.18468
  C       2.98293        1.08791        0.07983
  C       2.44674        2.46406        0.03812
  C       2.96107        3.75799        0.00779
  H       4.03045        3.96489       -0.00207
  C       2.06190        4.85072       -0.00151
  H       2.47329        5.86257       -0.02959
  C       0.67902        4.68848        0.03129
  H       0.03988        5.57255        0.02352
  C      -0.81646       -4.38934        0.76738
  H      -1.48510       -5.20984        1.03704
  C       0.31287       -4.60875        0.05135
  H       0.58289       -5.61191       -0.28574
  C       1.23870       -3.54448       -0.17688
  C       2.51087       -3.91358       -0.68327
  H       2.66269       -4.94851       -0.99773
  C       3.54750       -3.02663       -0.70839
  H       4.52126       -3.35897       -1.06246
  C       3.36064       -1.68395       -0.29537
  C       4.50924       -0.78589       -0.24553
  C       4.32430        0.61656       -0.04612
  C       5.45655        1.46828        0.00293
  H       5.31542        2.53243        0.17599
  C       6.73653        0.96750       -0.13655
  H       7.59641        1.63947       -0.08656
  C       6.92755       -0.41440       -0.32727
  H       7.93713       -0.82053       -0.42253
  C       5.83736       -1.26469       -0.37813
  H       6.02180       -2.33135       -0.49671
     84
AZU4_0
  C       3.56892        1.29485        0.35056
  C       2.26597        1.75651       -0.13939
  C       1.16332        0.84805       -0.38852
  C       1.31688       -0.55311       -0.60187
  C       2.52873       -1.14471       -1.15299
  H       2.33243       -1.95359       -1.86102
  C       3.84504       -0.83659       -0.97906
  C       4.28854        0.17121       -0.03565
  C       5.56592        0.13959        0.71692
  C       5.55386        1.27516        1.56356
  C       4.35539        2.01259        1.38482
  C       4.15247        3.11525        2.20009
  H       3.23630        3.70544        2.15060
  C       5.15913        3.47240        3.14326
  H       4.99001        4.34750        3.77541
  C       6.33178        2.74823        3.29227
  H       7.07711        3.05339        4.03119
  C       6.55637        1.58947        2.49157
  C       7.66685        0.69615        2.54398
  H       8.48814        0.88813        3.23918
  C       7.69396       -0.42037        1.72244
  H       8.54559       -1.10260        1.77974
  C       6.64690       -0.72335        0.80471
  H       6.71469       -1.62435        0.19488
  C       4.87161       -1.58270       -1.75493
  C       4.82480       -2.98127       -1.88461
  C       5.79227       -3.66393       -2.62499
  H       5.74458       -4.75269       -2.70534
  C       6.82471       -2.95974       -3.25069
  H       7.58348       -3.49357       -3.82774
  C       6.88223       -1.56741       -3.12982
  H       7.68370       -1.00823       -3.61870
  C       5.91836       -0.88685       -2.38646
  H       5.96794        0.19976       -2.29102
  C       2.04377        3.12626       -0.20787
  H       2.88490        3.80420       -0.06613
  C       0.75497        3.65895       -0.41454
  H       0.61422        4.74202       -0.43991
  C      -0.32629        2.81814       -0.50923
  H      -1.33003        3.23856       -0.55566
  C      -0.16870        1.39908       -0.49543
  C      -1.31689        0.55319       -0.60169
  C      -1.16331       -0.84800       -0.38858
  C      -2.26594       -1.75651       -0.13951
  C      -2.04375       -3.12624       -0.20825
  H      -2.88486       -3.80420       -0.06657
  C      -0.75496       -3.65889       -0.41510
  H      -0.61422       -4.74196       -0.44068
  C       0.32629       -2.81807       -0.50973
  H       1.33003       -3.23849       -0.55630
  C       0.16871       -1.39901       -0.49567
  C      -2.52877        1.14489       -1.15261
  H      -2.33253        1.95391       -1.86050
  C      -3.84506        0.83675       -0.97863
  C      -4.28850       -0.17122       -0.03537
  C      -3.56886       -1.29492        0.35060
  C      -4.35526       -2.01281        1.38481
  C      -4.15227       -3.11558        2.19994
  H      -3.23609       -3.70572        2.15035
  C      -5.15890       -3.47288        3.14309
  H      -4.98972       -4.34806        3.77512
  C      -6.33157       -2.74877        3.29223
  H      -7.07687       -3.05406        4.03113
  C      -6.55623       -1.58993        2.49168
  C      -5.55375       -1.27545        1.56369
  C      -5.56587       -0.13977        0.71721
  C      -6.64690        0.72310        0.80512
  H      -6.71474        1.62418        0.19539
  C      -7.69392        0.41997        1.72283
  H      -8.54559        1.10214        1.78023
  C      -7.66674       -0.69665        2.54423
  H      -8.48801       -0.88875        3.23943
  C      -4.87172        1.58303       -1.75424
  C      -4.82485        2.98162       -1.88371
  H      -4.03541        3.53925       -1.37524
  C      -5.79241        3.66444       -2.62383
  H      -5.74466        4.75320       -2.70405
  C      -6.82500        2.96040       -3.24945
  H      -7.58384        3.49435       -3.82629
  C      -6.88259        1.56805       -3.12875
  H      -7.68419        1.00899       -3.61756
  C      -5.91863        0.88733       -2.38566
  H      -5.96826       -0.19929       -2.29035
  H       4.03548       -3.53903       -1.37608
     84
AZU4_1
  C      -3.67527        1.20897       -0.51489
  C      -2.33473        1.68422       -0.21586
  C      -1.20441        0.82121        0.03015
  C      -1.29549       -0.58896        0.28010
  C      -2.42360       -1.21748        0.88022
  H      -2.17395       -2.10220        1.46897
  C      -3.77188       -0.89979        0.88744
  C      -4.34603        0.09544        0.03602
  C      -5.73605        0.08882       -0.47163
  C      -5.83975        1.19521       -1.34672
  C      -4.61467        1.90697       -1.41088
  C      -4.52884        2.96719       -2.30871
  H      -3.60399        3.52536       -2.45838
  C      -5.67037        3.31478       -3.07666
  H      -5.59395        4.15284       -3.77254
  C      -6.86958        2.61942       -2.98339
  H      -7.72372        2.91678       -3.59644
  C      -6.97938        1.50270       -2.10805
  C      -8.10161        0.64176       -1.93935
  H      -9.02412        0.83495       -2.49188
  C      -8.01435       -0.44908       -1.08655
  H      -8.87689       -1.10980       -0.97715
  C      -6.83580       -0.75162       -0.35142
  H      -6.82040       -1.63634        0.28347
  C      -4.66496       -1.70540        1.75756
  C      -4.60715       -3.10961        1.77651
  C      -5.44977       -3.84244        2.61402
  H      -5.40775       -4.93374        2.60578
  C      -6.34939       -3.18171        3.45551
  H      -7.00590       -3.75534        4.11334
  C      -6.40724       -1.78385        3.45206
  H      -7.10306       -1.26301        4.11337
  C      -5.57841       -1.05092        2.60424
  H      -5.62902        0.03970        2.59816
  C      -2.12398        3.07356       -0.26415
  H      -2.98527        3.72878       -0.37688
  C      -0.85123        3.63100       -0.16154
  H      -0.72366        4.71375       -0.21916
  C       0.25220        2.80580       -0.01964
  H       1.24927        3.24419       -0.02198
  C       0.10876        1.40560        0.09363
  C       1.29552        0.58901        0.27990
  C       1.20442       -0.82121        0.03021
  C       2.33472       -1.68426       -0.21573
  C       2.12397       -3.07361       -0.26374
  H       2.98525       -3.72885       -0.37641
  C       0.85123       -3.63103       -0.16094
  H       0.72366       -4.71380       -0.21836
  C      -0.25219       -2.80581       -0.01912
  H      -1.24926       -3.24420       -0.02131
  C      -0.10875       -1.40559        0.09389
  C       2.42367        1.21763        0.87983
  H       2.17406        2.10245        1.46845
  C       3.77195        0.89994        0.88701
  C       4.34603       -0.09543        0.03572
  C       3.67524       -1.20906       -0.51494
  C       4.61457       -1.90721       -1.41088
  C       4.52867       -2.96758       -2.30853
  H       3.60382       -3.52578       -2.45803
  C       5.67014       -3.31530       -3.07651
  H       5.59367       -4.15348       -3.77224
  C       6.86936       -2.61993       -2.98345
  H       7.72346       -2.91739       -3.59652
  C       6.97922       -1.50305       -2.10831
  C       5.83966       -1.19544       -1.34695
  C       5.73602       -0.08890       -0.47204
  C       6.83577        0.75157       -0.35207
  H       6.82042        1.63641        0.28266
  C       8.01426        0.44891       -1.08724
  H       8.87681        1.10966       -0.97803
  C       8.10146       -0.64208       -1.93985
  H       9.02393       -0.83536       -2.49243
  C       4.66509        1.70570        1.75694
  C       4.60731        3.10991        1.77563
  H       3.92219        3.63239        1.10437
  C       5.44998        3.84287        2.61297
  H       5.40799        4.93418        2.60452
  C       6.34962        3.18229        3.45454
  H       7.00617        3.75603        4.11223
  C       6.40745        1.78443        3.45135
  H       7.10328        1.26370        4.11273
  C       5.57856        1.05136        2.60371
  H       5.62915       -0.03926        2.59783
  H      -3.92206       -3.63219        1.10531
     84
AZU_2
  C      -2.37893        1.50263        0.09986
  H      -2.11563        2.55463        0.20458
  C      -1.28953        0.62631        0.18986
  C      -1.25133       -0.68533       -0.40158
  C      -2.41277       -1.45059       -0.78271
  C      -3.75572       -1.20826       -0.31443
  C      -4.39273        0.05847       -0.09006
  C      -3.75657        1.31694       -0.13347
  C      -4.75490       -2.25107       -0.11500
  C      -5.97295       -1.59432        0.20601
  C      -5.81270       -0.19145        0.21755
  C      -4.73288       -3.64978       -0.06614
  H      -3.81916       -4.22144       -0.23289
  C      -5.92282       -4.34198        0.24471
  H      -5.90187       -5.43294        0.27588
  C      -7.11632       -3.67881        0.53356
  H      -8.01217       -4.25579        0.77550
  C      -7.16548       -2.25956        0.54339
  C      -8.27529       -1.43508        0.88459
  H      -9.23476       -1.89036        1.14019
  C      -8.12981       -0.05397        0.90879
  H      -8.98315        0.56610        1.18993
  C      -6.90465        0.58778        0.59257
  H      -6.84553        1.67323        0.65711
  C       0.04379       -1.21604       -0.72086
  C       0.14191       -2.29813       -1.60370
  H       1.12058       -2.61402       -1.96250
  C      -0.99230       -2.95258       -2.08789
  H      -0.89119       -3.76212       -2.81284
  C      -2.24060       -2.56776       -1.63863
  H      -3.12546       -3.08477       -2.00402
  C      -4.56385        2.53726       -0.34007
  C      -5.47227        2.58404       -1.41739
  H      -5.58223        1.71554       -2.06928
  C      -6.20756        3.74001       -1.66779
  H      -6.89213        3.77408       -2.51767
  C      -6.06980        4.85454       -0.83222
  H      -6.65716        5.75532       -1.02236
  C      -5.17964        4.81540        0.24656
  H      -5.08182        5.67924        0.90703
  C      -4.41897        3.67134        0.48288
  H      -3.74315        3.64197        1.34035
  C       2.37893       -1.50263       -0.09986
  H       2.11563       -2.55463       -0.20458
  C       1.28953       -0.62631       -0.18986
  C       1.25133        0.68533        0.40158
  C       2.41277        1.45059        0.78271
  C       3.75572        1.20826        0.31443
  C       4.39273       -0.05847        0.09006
  C       3.75657       -1.31694        0.13347
  C       4.75490        2.25107        0.11500
  C       5.97295        1.59432       -0.20601
  C       5.81270        0.19145       -0.21755
  C       4.73288        3.64978        0.06614
  H       3.81916        4.22144        0.23289
  C       5.92282        4.34198       -0.24471
  H       5.90187        5.43294       -0.27588
  C       7.11632        3.67881       -0.53356
  H       8.01217        4.25579       -0.77550
  C       7.16548        2.25956       -0.54339
  C       8.27529        1.43508       -0.88459
  H       9.23476        1.89036       -1.14019
  C       8.12981        0.05397       -0.90879
  H       8.98315       -0.56610       -1.18993
  C       6.90465       -0.58778       -0.59257
  H       6.84553       -1.67323       -0.65711
  C      -0.04379        1.21604        0.72086
  C      -0.14191        2.29813        1.60370
  H      -1.12058        2.61402        1.96250
  C       0.99230        2.95258        2.08789
  H       0.89119        3.76212        2.81284
  C       2.24060        2.56776        1.63863
  H       3.12546        3.08477        2.00402
  C       4.56385       -2.53726        0.34007
  C       5.47227       -2.58404        1.41739
  H       5.58223       -1.71554        2.06928
  C       6.20756       -3.74001        1.66779
  H       6.89213       -3.77408        2.51767
  C       6.06980       -4.85454        0.83222
  H       6.65716       -5.75532        1.02236
  C       5.17964       -4.81540       -0.24656
  H       5.08182       -5.67924       -0.90703
  C       4.41897       -3.67134       -0.48288
  H       3.74315       -3.64197       -1.34035
     18
azulene
  C       0.00000        0.00000       -2.50631
  C       0.00000        1.26742       -1.91322
  C       0.00000        1.59573       -0.55298
  C       0.00000       -1.26742       -1.91322
  C       0.00000        0.75022        0.55444
  C       0.00000       -1.59573       -0.55298
  C       0.00000       -0.75022        0.55444
  H       0.00000        0.00000       -3.60134
  H       0.00000        2.11416       -2.60563
  H       0.00000        2.66678       -0.32153
  H       0.00000       -2.11416       -2.60563
  H       0.00000       -2.66678       -0.32153
  C       0.00000        1.15176        1.90440
  H       0.00000        2.18512        2.25039
  C       0.00000        0.00000        2.71283
  H       0.00000        0.00000        3.80406
  C       0.00000       -1.15176        1.90440
  H       0.00000       -2.18512        2.25039
     84
CA1
  C       7.41166       -2.11621       -0.35368
  C       6.50208       -3.09398        0.02527
  C       7.07437       -0.70928       -0.31671
  C       5.17069       -2.76153        0.48605
  C       5.88119       -0.41414        0.33075
  C       4.95235       -1.41204        0.73778
  C       7.63607        0.38467       -1.07970
  C       3.96970       -3.55196        0.43134
  C       5.15818        0.78654        0.09991
  C       3.65608       -0.82587        0.79191
  C       3.79014        0.54536        0.39744
  C       5.58020        1.74393       -0.81586
  C       2.48762       -1.54834        0.59680
  C       6.92215        1.55136       -1.32179
  C       2.70456       -2.97573        0.46176
  C       2.75878        1.25931       -0.18206
  C       4.52657        2.58630       -1.32521
  C       1.28716       -0.73623        0.29006
  C       3.18836        2.34706       -1.03546
  C       1.42369        0.66156       -0.03733
  C       0.00530       -1.35738        0.11190
  C      -1.01761       -0.65738       -0.63253
  C       0.23848        1.44827       -0.24394
  C      -0.99871        0.78276       -0.55699
  C      -0.00186       -3.30166        1.91536
  C      -1.24864       -3.38759       -0.09748
  C      -0.85174        3.59546       -0.49664
  C      -2.04819       -2.78440       -1.11270
  C      -3.18957       -0.99354       -2.15539
  C      -1.92874       -4.53622        0.37329
  C       1.17261        3.70864        0.74828
  C      -3.19256       -3.60740       -1.30892
  C      -3.59131        1.15658       -0.25904
  C      -2.09472        2.93235       -0.76698
  C      -4.39180       -3.13456       -1.82175
  C      -3.14248        3.86242       -0.51733
  C      -5.54625       -3.94118       -1.48940
  C      -4.41022        3.48448       -0.08662
  C      -2.56062        5.10293       -0.13485
  C      -3.22511        6.03723        0.65089
  C      -5.18956        4.53651        0.53004
  C      -1.14945        4.92848       -0.09689
  C      -2.36567        6.96911        1.34743
  C      -1.76970       -5.03349        1.65917
  C      -0.34294        5.66363        0.76567
  C      -3.12570       -4.67684       -0.37594
  C      -2.85661       -5.88551        2.10112
  C      -4.24934       -5.32560        0.11566
  C      -0.99105        6.78683        1.40700
  C       0.89570        5.01916        1.11713
  C      -4.62665        5.75693        0.87536
  C      -4.62061        2.06177       -0.03113
  C      -4.29520       -1.80457       -2.38370
  C      -5.48005       -4.98055       -0.56480
  C      -4.03122       -6.02402        1.36829
  C      -0.70034       -4.40607        2.40245
  C      -0.30891       -2.69894        0.63596
  C      -2.06134       -1.41901       -1.34201
  C      -2.25073        1.56303       -0.62417
  C       0.26801        2.91085       -0.05362
  H      -2.79479       -6.36877        3.08024
  H      -4.84591       -6.61231        1.79997
  H      -6.40761       -5.48858       -0.28613
  H      -6.52284       -3.67461       -1.90319
  H      -5.13881       -1.38366       -2.93765
  H      -3.21186        0.01894       -2.55678
  H      -0.47973       -4.74711        3.41773
  H       0.74134       -2.83309        2.56322
  H      -3.79725        0.10661       -0.06263
  H      -5.58242        1.67439        0.31624
  H      -6.22295        4.33233        0.82406
  H      -5.23522        6.47934        1.42665
  H      -2.81463        7.77739        1.93158
  H      -0.39914        7.45476        2.03906
  H       1.59441        5.52691        1.78775
  H       2.07292        3.25262        1.15633
  H       2.43980        2.95939       -1.53826
  H       4.76870        3.37500       -2.04286
  H       7.35284        2.29979       -1.99287
  H       8.60698        0.25414       -1.56593
  H       8.36692       -2.42700       -0.78610
  H       6.76809       -4.14426       -0.12345
  H       4.04066       -4.62746        0.24666
  H       1.86156       -3.63842        0.28569
     120
CA2
  C      -1.10452       -0.47904       -0.78845
  C      -2.33340       -0.99388       -0.44183
  C      -2.29023       -2.43116       -0.13913
  C      -1.09031       -3.19090       -0.36575
  C       0.22412       -2.52617       -0.44138
  C       0.11429       -1.19844       -0.78841
  C       1.17512       -0.26163       -0.78797
  C       2.47185       -0.56739       -0.44096
  C       2.69787       -2.02291       -0.36558
  C       1.60435       -2.92919       -0.13853
  C      -0.99386        3.22218       -0.36422
  C       0.42337        3.31261       -0.13715
  C      -1.66630        1.91177       -0.44056
  C       1.30329        2.17546       -0.44028
  C      -0.79691        0.90240       -0.78789
  C       0.61194        1.03676       -0.78762
  C      -3.37171        0.05075       -0.36632
  C      -3.01976        1.42650       -0.13837
  C       3.28159        0.62086       -0.13825
  C       2.75738        1.94086       -0.36515
  C       3.72362        3.00047       -0.63594
  C       4.58602        0.56000        0.52661
  C       4.00405       -2.61487       -0.63624
  C       1.94924       -4.18818        0.52725
  C      -1.24912       -4.61630       -0.63547
  C      -3.38150       -3.14825        0.52600
  C      -4.77630       -0.23800       -0.63719
  C      -4.03889        2.24227        0.52722
  C      -1.70299        4.46879       -0.63434
  C       0.88466        4.53396        0.52825
  C       5.09165        2.84818       -0.28230
  C       5.48665        1.65961        0.46210
  C       6.72078        1.57629        1.14374
  C       4.92798       -0.53688        1.35280
  C       6.13706       -0.59016        2.02545
  C       7.05477        0.46508        1.90153
  C       6.00745        3.86066       -0.64200
  C       3.33696        4.14820       -1.36879
  C       4.25254        5.12825       -1.71082
  C       5.59921        4.98942       -1.33563
  C       0.11763        5.73054        0.46363
  C      -1.13464        5.72259       -0.28115
  C      -5.41386        1.88225        0.46263
  C      -5.79323        0.68930       -0.28268
  C      -3.46303       -4.56735        0.46350
  C      -2.44497       -5.29720       -0.28050
  C       4.28169       -3.96278       -0.28161
  C       3.27333       -4.70491        0.46353
  C       0.57837        6.87819        1.14569
  C       2.03296        4.51937        1.35513
  C       1.73826        6.85184        1.90373
  C       2.45720        5.65245        2.02852
  C      -1.81350        6.90681       -0.64161
  C      -2.91430        4.45634       -1.36678
  C      -3.01318        6.86793       -1.33526
  C      -3.56243        5.63030       -1.70951
  C      -3.67029        3.32930        1.35490
  C      -6.36304        2.67452        1.14526
  C      -4.61681        4.08207        2.02914
  C      -5.97958        3.76814        1.90515
  C      -7.12938        0.40888       -0.64214
  C      -7.46288       -0.74353       -1.33685
  C      -5.13840       -1.39297       -1.37115
  C      -6.45526       -1.64712       -1.71323
  C      -4.30364       -2.46114        1.35078
  C      -5.31231       -3.12835        2.02494
  C      -4.50942       -5.22505        1.14694
  C      -5.43323       -4.52180        1.90361
  C      -2.59074       -6.65490       -0.63905
  C      -1.59743       -7.32839       -1.33305
  C      -0.26229       -5.31777       -1.36896
  C      -0.42696       -6.64910       -1.70995
  C       5.52748       -4.52143       -0.64071
  C       6.47474       -3.78536       -1.33558
  C       4.97615       -1.89340       -1.37002
  C       6.19076       -2.46210       -1.71217
  C       1.01144       -4.85168        1.35375
  C       1.33482       -6.01654        2.02881
  C       3.57578       -5.90304        1.14732
  C       2.62227       -6.56286        1.90627
  H      -1.37702        7.87380       -0.39025
  H      -3.51605        7.79846       -1.60844
  H      -4.49119        5.58975       -2.28271
  H      -3.32735        3.50351       -1.69301
  H       2.57419        3.58800        1.49945
  H       3.34286        5.60229        2.66566
  H       2.06840        7.75067        2.42954
  H      -0.00741        7.79681        1.10471
  H       2.30362        4.24528       -1.69706
  H       3.92674        5.99854       -2.28462
  H       6.32835        5.75587       -1.60826
  H       7.06201        3.74509       -0.39042
  H       7.41319        2.41743        1.10256
  H       4.21042       -1.34039        1.49654
  H       6.36375       -1.44823        2.66195
  H       8.01210        0.42876        2.42646
  H       4.74950       -0.88063       -1.69853
  H       6.91782       -1.88399       -2.28660
  H       7.42902       -4.24230       -1.60753
  H       5.74326       -5.55988       -0.38802
  H       4.58991       -6.30125        1.10712
  H       2.88368       -7.48364        2.43278
  H       0.58852       -6.49706        2.66516
  H       0.02533       -4.41755        1.49598
  H       0.63050       -4.78902       -1.69805
  H       0.34751       -7.16176       -2.28453
  H      -1.73682       -8.37726       -1.60481
  H      -3.51160       -7.18119       -0.38648
  H      -4.57433       -6.31266        1.10765
  H      -6.22839       -5.05492        2.42980
  H      -6.00061       -2.56675        2.66027
  H      -4.19645       -1.38892        1.49185
  H      -4.35954       -2.07879       -1.69981
  H      -6.70353       -2.54219       -2.28767
  H      -8.50337       -0.93450       -1.60948
  H      -7.91450        1.12211       -0.38979
  H      -2.61732        3.55730        1.49775
  H      -4.29553        4.90829        2.66705
  H      -6.73245        4.35939        2.43144
  H      -7.41769        2.40126        1.10407
     110
CA3
  C       1.23811       -0.02755       -0.55088
  C       0.41882        1.13226       -0.56528
  C      -0.92068        0.70793       -0.67808
  C      -0.94561       -0.70741       -0.59838
  C       0.37493       -1.15464       -0.48145
  C       0.74006       -2.38864       -0.00309
  C       2.59284       -0.05674       -0.36069
  C       0.82293        2.38844       -0.16497
  C      -2.02314        1.49782       -0.51186
  C      -2.05776       -1.44797       -0.29154
  C       2.20221       -2.56609       -0.08256
  C      -0.39219       -3.17957        0.49397
  C      -1.75541       -2.73562        0.31397
  C      -3.29282       -0.68941       -0.57679
  C      -1.70516        2.84674       -0.07599
  C      -3.27303        0.72483       -0.71156
  C       2.30796        2.47315       -0.06290
  C      -0.33706        3.26488        0.16821
  C       3.16879        1.29941       -0.23586
  C       3.08844       -1.46942       -0.35324
  C       2.69158       -3.93149       -0.22822
  C       3.78004       -4.18586       -1.10298
  C       4.58214       -3.06442       -1.55847
  C       4.37432       -1.78263       -0.96578
  C      -2.83270       -3.44607        0.99639
  C      -2.52135       -4.21795        2.15154
  C      -1.13145       -4.56152        2.42716
  C      -0.13657       -4.24349        1.45923
  C      -4.36160        1.37457       -1.41943
  C      -5.18445        0.60410       -2.28777
  C      -5.24555       -0.83908       -2.09475
  C      -4.43229       -1.43185       -1.08815
  C       5.17781        2.76768        0.00841
  C       4.33875        3.92600       -0.17576
  C       2.94170        3.78346        0.01088
  C       2.06224       -5.03144        0.41130
  C       2.42236       -6.33413        0.05716
  C       3.42113       -6.58022       -0.89062
  C       4.11198       -5.51596       -1.43923
  C       5.60400       -3.24252       -2.51374
  C       6.47013       -2.21269       -2.82615
  C       6.38752       -1.01945       -2.10390
  C       5.38690       -0.80644       -1.14717
  C       5.56890        0.41549       -0.32849
  C       6.88345        0.60270        0.11495
  C       7.35672        1.84938        0.53539
  C       6.52683        2.94184        0.38894
  C       4.90583        5.17644       -0.51357
  C       4.11726        6.30793       -0.57934
  C       2.79878        6.22095       -0.11334
  C       2.23479        4.99930        0.25720
  C       1.08878        5.08641        1.18637
  C       1.29868        5.94738        2.27100
  C       0.27937        6.23605        3.17991
  C      -0.98993        5.75397        2.92611
  C      -3.69405        5.30979        1.98353
  C      -4.97446        5.14165        1.49448
  C      -5.18020        4.29979        0.39963
  C      -4.13105        3.58118       -0.18518
  C      -4.53514        2.78356       -1.37382
  C      -5.31968        3.40482       -2.34535
  C      -5.99377        2.65344       -3.31811
  C      -5.96725        1.27091       -3.25541
  C      -6.14036       -1.65496       -2.82010
  C      -4.88819       -4.53068        2.60953
  C      -3.56399       -4.72482        2.95528
  C      -0.76774       -5.28586        3.58264
  C       0.51349       -5.78197        3.74076
  C       1.43165       -5.64276        2.69482
  C       1.11685       -4.91005        1.54850
  H       1.91323       -7.16920        0.54069
  H       3.67946       -7.60591       -1.16276
  H       4.94290       -5.71621       -2.11358
  H       5.70760       -4.19981       -3.02196
  H       7.23454       -2.34066       -3.59542
  H       7.11275       -0.22629       -2.28698
  H       7.56364       -0.24940        0.08383
  H       8.37581        1.96055        0.91165
  H       6.88654        3.94279        0.62611
  H       5.96439        5.22757       -0.76835
  H       4.52938        7.26265       -0.91274
  H       2.20703        7.12778        0.02316
  H       2.28954        6.38099        2.40829
  H       0.47430        6.86551        4.05069
  H      -1.80618        6.03283        3.58993
  H      -3.52723        6.01987        2.79094
  H      -5.81337        5.68194        1.93846
  H      -6.18409        4.18382       -0.01013
  H      -5.42436        4.49112       -2.32640
  H      -6.58075        3.15737       -4.08906
  H      -6.56317        0.69614       -3.96335
  H      -6.74955       -1.22375       -3.61348
  H      -6.95537       -3.62567       -3.10468
  H      -5.74509       -4.58398       -1.14962
  H      -6.23730       -3.75467        1.11591
  H      -5.68782       -4.92000        3.24345
  C      -0.15912        4.43539        1.02475
  C      -1.24223        4.91156        1.82348
  C      -2.60523        4.61266        1.41831
  C      -2.81883        3.68679        0.36315
  C       4.61729        1.47529       -0.17741
  C      -6.27363       -3.00030       -2.52411
  C      -5.57696       -3.54473       -1.43729
  C      -4.68051       -2.77433       -0.69477
  C      -4.19575       -3.34092        0.59413
  C      -5.19535       -3.86986        1.41741
  H      -3.33212       -5.30440        3.84689
  H      -1.50290       -5.46317        4.36583
  H       0.79053       -6.31917        4.65034
  H       2.41308       -6.11494        2.76254
     72
CO1
  C       3.58418        1.26954        0.10650
  C       2.88200       -0.00013       -0.00014
  C       1.46243       -0.00007       -0.00005
  C       0.72470        1.24129        0.06737
  C       1.41760        2.46097        0.19158
  C       2.84153        2.44456        0.42544
  C       0.72460       -1.24138       -0.06734
  C      -0.72458        1.24135        0.06739
  C      -1.46240        0.00004       -0.00006
  C      -0.72467       -1.24132       -0.06737
  C      -2.88197        0.00010       -0.00018
  C      -3.58405        1.26981        0.10659
  C      -2.84131        2.44475        0.42562
  C      -1.41738        2.46108        0.19170
  C      -0.71295        3.69869       -0.09267
  C       0.71323        3.69862       -0.09277
  C       3.58408       -1.26984       -0.10689
  C       2.84128       -2.44486       -0.42553
  C       1.41738       -2.46112       -0.19146
  C       0.71293       -3.69867        0.09315
  C      -0.71325       -3.69861        0.09310
  C      -1.41756       -2.46100       -0.19156
  C      -3.58415       -1.26954       -0.10699
  C      -2.84145       -2.44462       -0.42565
  C       1.38606       -4.86414        0.55009
  C      -1.38653       -4.86399        0.55003
  C       0.70210       -5.99766        0.94557
  C      -0.70271       -5.99758        0.94555
  C      -3.54137       -3.57537       -0.92850
  C      -4.91903       -3.65126       -0.88444
  C      -4.98057       -1.45367        0.11236
  C      -5.63500       -2.61365       -0.25656
  C      -4.98041        1.45411       -0.11309
  C      -5.63478        2.61411        0.25582
  C      -3.54125        3.57544        0.92862
  C      -4.91887        3.65150        0.88416
  C       3.54110       -3.57567       -0.92837
  C       4.91874       -3.65174       -0.88420
  C       4.98048       -1.45410        0.11248
  C       5.63479       -2.61418       -0.25634
  C       4.98054        1.45372       -0.11323
  C       5.63504        2.61366        0.25568
  C       3.54156        3.57527        0.92825
  C       4.91920        3.65121        0.88384
  C       1.38646        4.86414       -0.54946
  C       0.70260        5.99788       -0.94447
  C      -1.38613        4.86429       -0.54922
  C      -0.70220        5.99794       -0.94439
  H       5.43712       -4.52491       -1.28651
  H       6.70745       -2.71239       -0.07418
  H       5.55043       -0.67974        0.61382
  H       2.96892       -4.39635       -1.35863
  H       5.55029        0.67937       -0.61482
  H       6.70766        2.71183        0.07329
  H       5.43775        4.52424        1.28622
  H       2.96954        4.39589        1.35884
  H       2.46765        4.84772       -0.65659
  H       1.25602        6.86679       -1.30795
  H      -1.25560        6.86692       -1.30775
  H      -2.46734        4.84804       -0.65614
  H      -2.96917        4.39597        1.35929
  H      -5.43736        4.52455        1.28659
  H      -6.70738        2.71241        0.07339
  H      -5.55019        0.67986       -0.61480
  H      -5.55046       -0.67924        0.61366
  H      -6.70768       -2.71174       -0.07447
  H      -5.43748       -4.52434       -1.28685
  H      -2.96928       -4.39604       -1.35890
  H      -2.46774       -4.84753        0.65709
  H      -1.25618       -6.86637        1.30925
  H       1.25545       -6.86651        1.30933
  H       2.46726       -4.84779        0.65718
     102
CO2
  C       4.94564        2.47847        0.19587
  C       3.55505        2.45790       -0.20618
  C       2.85501        1.24331       -0.10709
  C       3.57498        0.00003       -0.00005
  C       4.98244        0.00003       -0.00016
  C       5.66260        1.24335        0.30185
  C       1.41349        1.23839       -0.10598
  C       2.85504       -1.24325        0.10711
  C       1.41353       -1.23836        0.10616
  C       0.70653        0.00000        0.00011
  C       0.70007       -2.45592        0.16770
  C       1.40962       -3.61420        0.68987
  C       2.83780       -3.61379        0.71082
  C       3.55510       -2.45784        0.20615
  C       4.94564       -2.47840       -0.19608
  C       5.66256       -1.24328       -0.30225
  C       2.83768        3.61387       -0.71071
  C       1.40951        3.61427       -0.68959
  C       0.70001        2.45594       -0.16745
  C      -0.70011        2.45591        0.16770
  C      -1.41356        1.23835        0.10623
  C      -0.70656       -0.00002        0.00016
  C      -0.70004       -2.45594       -0.16739
  C      -1.41352       -1.23840       -0.10591
  C      -1.40965        3.61420        0.68985
  C      -2.85507        1.24323        0.10726
  C      -2.85502       -1.24333       -0.10698
  C      -1.40952       -3.61426       -0.68954
  C      -3.57499       -0.00006        0.00002
  C      -3.55514        2.45779        0.20629
  C      -2.83768       -3.61386       -0.71071
  C      -3.55505       -2.45792       -0.20613
  C      -2.83780        3.61377        0.71090
  C      -4.94568        2.47835       -0.19589
  C      -4.98245       -0.00007       -0.00010
  C      -4.94563       -2.47853        0.19590
  C      -5.66257        1.24326       -0.30214
  C      -5.66261       -1.24341        0.30189
  C      -5.58781        3.67188       -0.61758
  C      -6.97982        1.27138       -0.82977
  C      -6.98001       -1.27158        0.82917
  C      -5.58783       -3.67205        0.61747
  C      -6.88362       -3.66859        1.10007
  C      -7.58669       -2.45514        1.20818
  C      -7.58653        2.45495       -1.20868
  C      -6.88356        3.66844       -1.10030
  C       6.97989       -1.27142       -0.82970
  C       5.58769       -3.67185       -0.61801
  C       6.88354       -3.66843       -1.10047
  C       7.58655       -2.45496       -1.20869
  C       6.98003        1.27147        0.82909
  C       5.58774        3.67191        0.61777
  C       6.88360        3.66846        1.10026
  C       7.58667        2.45499        1.20826
  C      -0.72174        4.68227        1.31915
  C      -3.50453        4.68793        1.35693
  C      -1.39890        5.72708        1.91877
  C      -2.80590        5.73009        1.93830
  C       0.72158        4.68233       -1.31882
  C       3.50435        4.68800       -1.35679
  C       2.80569        5.72998       -1.93838
  C       1.39871        5.72699       -1.91870
  C       3.50457       -4.68783        1.35696
  C       0.72178       -4.68220        1.31932
  C       1.39898       -5.72682        1.91920
  C       2.80600       -5.72982        1.93867
  C      -0.72154       -4.68230       -1.31875
  C      -3.50432       -4.68792       -1.35695
  C      -2.80565       -5.72994       -1.93845
  C      -1.39863       -5.72696       -1.91870
  H      -0.83927       -6.52706       -2.40870
  H      -3.34719       -6.53027       -2.44798
  H      -4.58835       -4.65900       -1.45155
  H       0.36574       -4.65959       -1.36007
  H      -5.02556       -4.60411        0.61814
  H      -7.34109       -4.60156        1.43723
  H      -8.59367       -2.43857        1.63135
  H      -7.50385       -0.33242        0.99714
  H      -7.50339        0.33218       -0.99833
  H      -8.59344        2.43836       -1.63203
  H      -7.34098        4.60141       -1.43750
  H      -5.02558        4.60396       -0.61804
  H      -4.58858        4.65911        1.45131
  H      -3.34750        6.53050        2.44764
  H      -0.83957        6.52723        2.40874
  H       0.36554        4.65966        1.36033
  H      -0.36569        4.65965       -1.36014
  H       0.83935        6.52694       -2.40895
  H       3.34724        6.53022       -2.44805
  H       4.58839        4.65909       -1.45131
  H       5.02543        4.60395        0.61860
  H       7.34101        4.60137        1.43761
  H       8.59366        2.43839        1.63142
  H       7.50366        0.33226        0.99741
  H       7.50359       -0.33224       -0.99795
  H       8.59356       -2.43840       -1.63180
  H       7.34097       -4.60138       -1.43769
  H       5.02548       -4.60395       -0.61849
  H       4.58862       -4.65889        1.45140
  H       3.34764       -6.53020        2.44801
  H       0.83969       -6.52679        2.40949
  H      -0.36548       -4.65947        1.36082
     156
CO3
  C       0.71038        1.13789        0.47057
  C      -0.71038        1.13789        0.47055
  C      -1.41980       -0.00003        0.00005
  C      -0.71038       -1.13796       -0.47041
  C       0.71039       -1.13796       -0.47038
  C       1.41980       -0.00004        0.00010
  C      -1.43499       -2.25338       -1.02946
  C      -0.73241       -3.30900       -1.68331
  C       0.73245       -3.30897       -1.68335
  C       1.43502       -2.25338       -1.02944
  C       1.47041       -4.31196       -2.33073
  C       2.86221       -4.26963       -2.36763
  C       3.55011       -3.25845       -1.71034
  C       2.86077       -2.26786       -0.98770
  C      -2.86075       -2.26787       -0.98775
  C      -3.55007       -3.25849       -1.71036
  C      -2.86216       -4.26976       -2.36750
  C      -1.47036       -4.31211       -2.33054
  C      -2.86442       -0.00002        0.00003
  C       2.86443       -0.00003        0.00009
  C       1.43500        2.25330        1.02964
  C      -1.43501        2.25329        1.02964
  C       3.57416       -1.19233       -0.30700
  C       4.96038       -1.22978        0.02012
  C       5.67229        0.00000        0.00005
  C       4.96036        1.22977       -0.01999
  C       3.57414        1.19230        0.30716
  C      -3.57414        1.19229        0.30712
  C      -4.96036        1.22977       -0.02003
  C      -5.67229        0.00000       -0.00001
  C      -4.96038       -1.22978        0.02005
  C      -3.57415       -1.19233       -0.30707
  C      -0.73244        3.30885        1.68360
  C      -1.47041        4.31181        2.33103
  C      -2.86221        4.26948        2.36791
  C      -3.55011        3.25834        1.71055
  C      -2.86076        2.26778        0.98788
  C       2.86075        2.26780        0.98789
  C       3.55008        3.25842        1.71050
  C       2.86218        4.26965        2.36770
  C       1.47037        4.31197        2.33079
  C       0.73242        3.30889        1.68354
  H       0.95922       -5.12630       -2.84149
  H       4.63651       -3.22756       -1.76146
  H      -4.63647       -3.22758       -1.76155
  H      -0.95915       -5.12657       -2.84109
  H      -4.63651        3.22745        1.76164
  H       4.63648        3.22753        1.76163
  H       0.95917        5.12641        2.84140
  H      -0.95922        5.12611        2.84185
  C       7.11887        0.00001        0.00003
  C       7.82906        1.21657       -0.19051
  C       7.82908       -1.21653        0.19054
  C       9.25159        1.21431       -0.21254
  C       9.25161       -1.21427        0.21245
  C       9.96390        0.00002       -0.00010
  C      11.40974        0.00000       -0.00028
  C      12.12753       -1.21577        0.20351
  C      12.12751        1.21573       -0.20430
  C      13.53131       -1.18764        0.19695
  C      13.53129        1.18749       -0.19854
  C      14.22531       -0.00011       -0.00102
  H      14.09976       -2.10263        0.35172
  H      14.09973        2.10243       -0.35368
  C       7.09904        2.43535       -0.44805
  C       7.79522        3.63216       -0.78455
  C       5.67335        2.43501       -0.42188
  C       7.05845        4.75596       -1.19046
  C       4.98337        3.56606       -0.89418
  C       5.66914        4.71089       -1.27658
  H       7.57105        5.67082       -1.48308
  H       3.89811        3.53890       -0.96904
  C       9.96917        2.44677       -0.45125
  C      11.39444        2.46205       -0.42894
  C       9.25631        3.65336       -0.71904
  C      12.06574        3.67871       -0.63337
  C       9.97577        4.84298       -0.91172
  C      11.36496        4.85653       -0.86377
  H      13.15312        3.71671       -0.61106
  H       9.44869        5.77864       -1.09044
  C       7.09909       -2.43530        0.44821
  C       7.79529       -3.63206        0.78485
  C       5.67340       -2.43499        0.42204
  C       7.05855       -4.75582        1.19091
  C       4.98343       -3.56603        0.89441
  C       5.66924       -4.71079        1.27697
  H       7.57117       -5.67061        1.48371
  H       3.89818       -3.53890        0.96923
  C       9.96922       -2.44671        0.45121
  C       9.25638       -3.65325        0.71929
  C      11.39448       -2.46200        0.42869
  C       9.97586       -4.84282        0.91218
  C      12.06580       -3.67859        0.63347
  C      11.36505       -4.85636        0.86423
  H       9.44879       -5.77845        1.09110
  H      13.15318       -3.71658        0.61120
  C      -7.11887        0.00001       -0.00003
  C      -7.82908       -1.21655        0.19042
  C      -7.82906        1.21657       -0.19051
  C      -9.25161       -1.21429        0.21232
  C      -9.25159        1.21432       -0.21250
  C      -9.96390        0.00002       -0.00012
  C     -11.40974        0.00002       -0.00017
  C     -12.12751        1.21579       -0.20398
  C     -12.12752       -1.21575        0.20358
  C     -13.53129        1.18760       -0.19789
  C     -13.53131       -1.18757        0.19737
  C     -14.22531        0.00002       -0.00030
  H     -14.09973        2.10258       -0.35279
  H     -14.09976       -2.10254        0.35223
  C      -9.96917        2.44679       -0.45112
  C      -9.25632        3.65339       -0.71892
  C     -11.39444        2.46209       -0.42871
  C      -9.97576        4.84302       -0.91148
  C     -12.06574        3.67876       -0.63312
  C     -11.36496        4.85659       -0.86351
  H      -9.44867        5.77869       -1.09013
  H     -13.15311        3.71676       -0.61081
  C      -7.79523        3.63216       -0.78453
  C      -7.05848        4.75594       -1.19052
  C      -7.09905        2.43536       -0.44804
  C      -5.66917        4.71089       -1.27664
  H      -7.57110        5.67076       -1.48322
  C      -5.67335        2.43502       -0.42188
  C      -4.98338        3.56607       -0.89419
  H      -3.89813        3.53893       -0.96905
  C      -9.96921       -2.44676        0.45093
  C     -11.39448       -2.46205        0.42841
  C      -9.25638       -3.65334        0.71885
  C     -12.06579       -3.67870        0.63283
  C      -9.97585       -4.84295        0.91147
  C     -11.36504       -4.85651        0.86337
  H     -13.15317       -3.71671        0.61042
  H      -9.44878       -5.77860        1.09026
  C      -7.09909       -2.43533        0.44802
  C      -7.79529       -3.63212        0.78451
  C      -5.67340       -2.43500        0.42194
  C      -7.05856       -4.75590        1.19056
  C      -4.98345       -3.56603        0.89433
  C      -5.66926       -4.71083        1.27677
  H      -7.57118       -5.67073        1.48322
  H      -3.89820       -3.53888        0.96924
  H       3.41517       -5.03207       -2.92066
  H      11.90696       -5.79338        1.01026
  H       5.11777       -5.57718        1.64855
  H      15.31753       -0.00016       -0.00138
  H      11.90684        5.79361       -1.00952
  H       5.11767        5.57731       -1.64809
  H      -3.41510       -5.03227       -2.92045
  H      -5.11781       -5.57723        1.64837
  H     -11.90694       -5.79357        1.00913
  H     -15.31753        0.00001       -0.00036
  H     -11.90684        5.79366       -1.00923
  H      -5.11770        5.57728       -1.64819
  H      -3.41517        5.03190        2.92097
  H       3.41512        5.03215        2.92066
     30
corannulene
  C      -0.49212       -1.10483        0.63903
  C      -1.01257       -2.27282        0.09807
  C      -2.41336       -2.19545       -0.26224
  C      -3.10850       -0.99095       -0.26231
  C      -2.47454        0.26058        0.09799
  C      -1.20295        0.12668        0.63921
  C      -0.25120        1.18317        0.63925
  C      -0.51685        2.43374        0.09790
  C      -1.90300        2.64987       -0.26256
  C      -2.83388        1.61668       -0.26240
  H      -2.91975       -3.08974       -0.63645
  H      -4.13622       -0.98201       -0.63641
  H      -3.84098        1.82202       -0.63633
  H      -2.21198        3.63015       -0.63648
  C       3.09740       -1.02536       -0.26208
  C       3.24301        0.35771       -0.26217
  C       1.84883       -1.66532        0.09777
  H       4.17870        0.78349       -0.63555
  C       2.15508        1.24366        0.09771
  C       0.89880       -0.80953        0.63886
  C       1.04772        0.60456        0.63894
  H       3.92392       -1.63665       -0.63549
  C      -0.01813       -3.26227       -0.26265
  C       1.34223       -2.97353       -0.26273
  C       0.66182        3.19462       -0.26242
  C       1.93217        2.62873       -0.26275
  H      -0.34420       -4.23700       -0.63661
  H       2.03614       -3.73172       -0.63668
  H       0.54581        4.21595       -0.63613
  H       2.76891        3.22576       -0.63644
     36
coronene
  C       1.24920        3.53796        0.00000
  C       0.00000        2.85165        0.00000
  C       0.00000        1.42866        0.00000
  C       1.23726        0.71433        0.00000
  C       2.46961        1.42583        0.00000
  C       2.43936        2.85081        0.00000
  C      -1.23726        0.71433        0.00000
  C       1.23726       -0.71433        0.00000
  C       0.00000       -1.42866        0.00000
  C      -1.23726       -0.71433        0.00000
  C       0.00000       -2.85165        0.00000
  C       1.24920       -3.53796        0.00000
  C       2.43936       -2.85081        0.00000
  C       2.46961       -1.42583        0.00000
  C       3.68856       -0.68714        0.00000
  C       3.68856        0.68714        0.00000
  H       4.63327        1.23683        0.00000
  H       4.63327       -1.23683        0.00000
  H       1.24551        4.63095        0.00000
  H       3.38776        3.39412        0.00000
  H       1.24551       -4.63095        0.00000
  H       3.38776       -3.39412        0.00000
  C      -1.24920        3.53796        0.00000
  C      -2.43936        2.85081        0.00000
  C      -2.46961        1.42583        0.00000
  H      -1.24551        4.63095        0.00000
  H      -3.38776        3.39412        0.00000
  C      -3.68856        0.68714        0.00000
  C      -3.68856       -0.68714        0.00000
  C      -2.46961       -1.42583        0.00000
  H      -4.63327        1.23683        0.00000
  H      -4.63327       -1.23683        0.00000
  C      -1.24920       -3.53796        0.00000
  H      -1.24551       -4.63095        0.00000
  C      -2.43936       -2.85081        0.00000
  H      -3.38776       -3.39412        0.00000
     10
Cyclopentadienyl anion
  C       0.00000        0.00000        1.20538
  C       0.00000        1.14657        0.37249
  C       0.00000       -1.14657        0.37249
  C       0.00000        0.70852       -0.97508
  C       0.00000       -0.70852       -0.97508
  H       0.00000        2.18911        0.71102
  H       0.00000       -2.18911        0.71102
  H       0.00000        1.35219       -1.86235
  H       0.00000       -1.35219       -1.86235
  H       0.00000        0.00000        2.30147
     66
D5H
  C       5.77972       -0.87413        2.13774
  C       4.71462       -0.35275        1.43156
  C       3.58931       -1.15180        1.08531
  C       3.55290       -2.48986        1.59178
  C       4.67536       -3.01301        2.28651
  C       5.77922       -2.22793        2.54461
  H       6.62476       -0.23011        2.39207
  H       4.72958        0.69755        1.14803
  C       2.45274       -0.63929        0.34772
  C       2.34878       -3.24175        1.47309
  H       4.63331       -4.04642        2.64017
  H       6.63374       -2.63683        3.08872
  C       1.22224       -2.68158        0.93678
  C       1.23684       -1.36700        0.36899
  H       2.31348       -4.24818        1.89750
  H       0.28169       -3.22601        0.99082
  C       5.77931        2.22780       -2.54466
  C       4.67546        3.01291       -2.28666
  C       3.55297        2.48983       -1.59191
  C       3.58935        1.15182       -1.08532
  C       4.71465        0.35273       -1.43148
  C       5.77979        0.87404       -2.13768
  H       2.31356        4.24811       -1.89789
  H       6.63385        2.63664       -3.08879
  H       4.63341        4.04629       -2.64042
  C       2.34885        3.24174       -1.47335
  C       2.45276        0.63938       -0.34772
  H       4.72960       -0.69755       -1.14785
  H       6.62483        0.22999       -2.39193
  C       1.23686        1.36710       -0.36906
  C       1.22229        2.68161       -0.93702
  H       0.28173        3.22603       -0.99120
  C      -1.23683       -1.36699       -0.36904
  C      -2.45272       -0.63928       -0.34773
  C      -3.58932       -1.15179       -1.08526
  C      -3.55292       -2.48983       -1.59178
  C      -2.34878       -3.24171       -1.47317
  C      -1.22222       -2.68155       -0.93687
  H      -4.72966        0.69753       -1.14780
  C      -4.71468       -0.35276       -1.43140
  C      -4.67541       -3.01298       -2.28646
  H      -2.31348       -4.24812       -1.89762
  H      -0.28167       -3.22597       -0.99096
  C      -5.77930       -2.22791       -2.54446
  C      -5.77982       -0.87414       -2.13752
  H      -4.63335       -4.04637       -2.64017
  H      -6.63385       -2.63682       -3.08853
  H      -6.62490       -0.23013       -2.39175
  C      -1.22224        2.68161        0.93702
  C      -2.34880        3.24173        1.47336
  C      -3.55294        2.48984        1.59191
  C      -3.58932        1.15184        1.08529
  C      -2.45272        0.63939        0.34771
  C      -1.23683        1.36711        0.36905
  H      -4.63337        4.04628        2.64043
  H      -0.28169        3.22603        0.99120
  H      -2.31350        4.24810        1.89791
  C      -4.67543        3.01291        2.28664
  C      -4.71466        0.35276        1.43138
  C      -5.77980        0.87407        2.13755
  C      -5.77930        2.22782        2.54459
  H      -4.72962       -0.69751        1.14770
  H      -6.62486        0.23003        2.39175
  H      -6.63385        2.63666        3.08870
  C       0.00002       -0.70255       -0.00002
  C       0.00002        0.70268       -0.00001
     86
D6H
  C      -2.44590       -0.68402       -0.22702
  C      -2.44599        0.68373        0.22707
  C      -1.22636        1.37095        0.38012
  C      -0.00005        0.71019        0.00008
  C       0.00004       -0.71019        0.00008
  C      -1.22618       -1.37110       -0.37999
  C       1.22618        1.37110       -0.38000
  C       2.44590        0.68402       -0.22704
  C       2.44599       -0.68373        0.22706
  C       1.22637       -1.37095        0.38011
  C      -3.69773       -1.38084       -0.41844
  C      -3.69792        1.38041        0.41839
  C       3.69773        1.38084       -0.41846
  C       3.69792       -1.38041        0.41837
  C      -4.93254        0.71511        0.16191
  C      -6.12312        1.45393        0.20594
  C      -6.11616        2.81224        0.51703
  C      -4.92156        3.45384        0.81791
  C      -3.70066        2.75695        0.79396
  C      -3.70029       -2.75738       -0.79402
  C      -4.92110       -3.45441       -0.81807
  C      -6.11580       -2.81295       -0.51728
  C      -6.12293       -1.45464       -0.20618
  C      -4.93245       -0.71569       -0.16205
  C       4.93254       -0.71511        0.16189
  C       6.12312       -1.45392        0.20591
  C       6.11617       -2.81224        0.51700
  C       4.92156       -3.45384        0.81789
  C       3.70067       -2.75695        0.79394
  C       3.70028        2.75738       -0.79404
  C       4.92110        3.45441       -0.81809
  C       6.11580        2.81295       -0.51730
  C       6.12293        1.45464       -0.20620
  C       4.93244        0.71569       -0.16208
  C      -2.44567       -3.38500       -1.19812
  C       2.44616       -3.38472        1.19813
  C      -2.44616        3.38472        1.19815
  C       2.44567        3.38500       -1.19813
  C      -2.41819        4.66141        1.80635
  C      -1.24229        5.20923        2.28927
  C      -0.05074        4.46905        2.21480
  C      -0.05125        3.22499        1.61120
  C      -1.22584        2.67353        1.04367
  C       1.22545        2.67367       -1.04355
  C       0.05073        3.22500       -1.61094
  C       0.05002        4.46906       -2.21454
  C       1.24148        5.20938       -2.28913
  C       2.41749        4.66170       -1.80634
  C       2.41820       -4.66141        1.80634
  C       1.24230       -5.20924        2.28925
  C       0.05075       -4.46905        2.21480
  C       0.05126       -3.22499        1.61119
  C       1.22584       -2.67353        1.04366
  C      -1.22545       -2.67367       -1.04354
  C      -0.05074       -3.22501       -1.61093
  C      -0.05003       -4.46907       -2.21452
  C      -1.24149       -5.20939       -2.28911
  C      -2.41750       -4.66170       -1.80631
  H      -7.07210        0.97499       -0.03133
  H      -7.05360        3.37284        0.52525
  H      -4.93997        4.51416        1.06601
  H      -4.93937       -4.51473       -1.06618
  H      -7.05317       -3.37366       -0.52558
  H      -7.07199       -0.97581        0.03101
  H       7.07210       -0.97499       -0.03135
  H       7.05361       -3.37284        0.52523
  H       4.93997       -4.51416        1.06599
  H       4.93936        4.51473       -1.06620
  H       7.05317        3.37367       -0.52560
  H       7.07199        0.97582        0.03098
  H      -3.34482        5.22058        1.93052
  H      -1.25162        6.19579        2.75825
  H       0.87348        4.86455        2.64168
  H       0.87214        2.65159        1.58813
  H      -0.87259        2.65151       -1.58776
  H      -0.87429        4.86447       -2.64131
  H       1.25065        6.19595       -2.75811
  H       3.34404        5.22098       -1.93059
  H       3.34483       -5.22059        1.93049
  H       1.25164       -6.19580        2.75824
  H      -0.87347       -4.86456        2.64168
  H      -0.87213       -2.65160        1.58814
  H       0.87258       -2.65151       -1.58775
  H       0.87428       -4.86448       -2.64129
  H      -1.25066       -6.19595       -2.75808
  H      -3.34405       -5.22098       -1.93056
     88
D7H_0
  C      -0.00001        5.52701        0.65293
  C       1.20942        4.86834        0.44339
  H       2.14038        5.41306        0.59661
  C       1.23638        3.52111        0.04765
  C       2.47482        2.82100       -0.28893
  C       3.72247        3.50989       -0.37607
  H       3.77149        4.56708       -0.11764
  C       4.86677        2.86635       -0.76477
  H       5.82206        3.39660       -0.77841
  C       4.81874        1.52405       -1.23971
  C       5.96663        0.88555       -1.77643
  H       6.92011        1.41921       -1.75203
  C       5.87894       -0.37017       -2.34099
  H       6.76823       -0.85346       -2.75220
  C       4.62305       -1.01203       -2.42508
  H       4.53759       -1.97853       -2.92635
  C       3.49828       -0.42333       -1.88300
  H       2.53537       -0.91943       -1.98083
  C       3.57001        0.82996       -1.21913
  C       2.43633        1.44304       -0.56571
  C       1.24013        0.68625       -0.18863
  C      -0.00003        1.38567       -0.21456
  C      -1.24019        0.68624       -0.18861
  C      -2.43639        1.44304       -0.56568
  C      -3.57007        0.82998       -1.21915
  C      -3.49834       -0.42329       -1.88306
  H      -2.53544       -0.91940       -1.98088
  C      -4.62310       -1.01196       -2.42519
  H      -4.53764       -1.97844       -2.92650
  C      -5.87899       -0.37009       -2.34110
  H      -6.76827       -0.85334       -2.75235
  C      -5.96668        0.88561       -1.77649
  H      -6.92016        1.41926       -1.75207
  C      -4.81880        1.52408       -1.23972
  C      -4.86682        2.86636       -0.76473
  H      -5.82212        3.39659       -0.77832
  C      -3.72253        3.50989       -0.37603
  H      -3.77154        4.56707       -0.11757
  C      -2.47487        2.82099       -0.28889
  C      -1.23642        3.52110        0.04768
  C      -0.00002        2.82637       -0.09895
  C      -1.20945        4.86834        0.44344
  H      -2.14040        5.41303        0.59674
  C       0.00009       -5.52696       -0.65298
  C      -1.20935       -4.86833       -0.44345
  H      -2.14030       -5.41304       -0.59671
  C      -1.23635       -3.52109       -0.04767
  C      -2.47481       -2.82102        0.28892
  C      -3.72245       -3.50993        0.37605
  H      -3.77147       -4.56712        0.11759
  C      -4.86675       -2.86643        0.76475
  H      -5.82203       -3.39670        0.77838
  C      -4.81877       -1.52413        1.23972
  C      -5.96668       -0.88567        1.77643
  H      -6.92012       -1.41940        1.75211
  C      -4.62314        1.01188        2.42521
  H      -4.53771        1.97836        2.92654
  C      -3.49836        0.42325        1.88310
  H      -2.53547        0.91938        1.98098
  C      -3.57004       -0.83002        1.21918
  C      -2.43635       -1.44306        0.56572
  C      -1.24017       -0.68623        0.18864
  C       0.00001       -1.38564        0.21458
  C       2.43637       -1.44299        0.56573
  C       3.57007       -0.82994        1.21915
  C       3.49836        0.42332        1.88309
  H       2.53545        0.91942        1.98097
  C       4.62314        1.01199        2.42517
  H       4.53769        1.97848        2.92648
  C       5.87902        0.37013        2.34103
  H       6.76832        0.85339        2.75226
  C       5.96670       -0.88555        1.77639
  H       6.92018       -1.41921        1.75194
  C       4.81881       -1.52401        1.23965
  C       3.72253       -3.50980        0.37600
  H       3.77154       -4.56700        0.11756
  C       2.47487       -2.82093        0.28889
  C       1.23645       -3.52105       -0.04768
  C       0.00003       -2.82634        0.09896
  C       1.20952       -4.86827       -0.44346
  H       2.14048       -5.41295       -0.59676
  C       1.24014       -0.68619        0.18864
  C       4.86683       -2.86627        0.76469
  H       5.82215       -3.39647        0.77823
  C      -5.87901        0.37000        2.34109
  H      -6.76833        0.85326        2.75224
  H       0.00000        6.57127        0.97343
  H       0.00013       -6.57122       -0.97351
     88
D7H_2
  C       0.00005       -5.61992       -0.52845
  C       1.21209       -4.95819       -0.35198
  H       2.14292       -5.51700       -0.45285
  C       1.24245       -3.58104       -0.02759
  C       2.46476       -2.86486        0.28040
  C       3.72755       -3.51449        0.30578
  H       3.78165       -4.56895        0.02866
  C       4.89201       -2.86239        0.63941
  H       5.85590       -3.37818        0.60318
  C       4.83625       -1.52727        1.14154
  C       5.98611       -0.87482        1.65526
  H       6.95076       -1.38631        1.57350
  C       5.89959        0.36572        2.26239
  H       6.79942        0.85908        2.64305
  C       4.63994        0.97922        2.40453
  H       4.54943        1.94220        2.91327
  C       3.50906        0.37338        1.88040
  H       2.54218        0.85923        1.99379
  C       3.57497       -0.85230        1.17629
  C       2.40389       -1.45648        0.54015
  C       1.24384       -0.71913        0.15165
  C      -0.00001       -1.42406        0.10868
  C      -1.24387       -0.71911        0.15146
  C      -2.40396       -1.45652        0.53980
  C      -3.57506       -0.85250        1.17603
  C      -3.50917        0.37300        1.88046
  H      -2.54229        0.85881        1.99401
  C      -4.64008        0.97877        2.40460
  H      -4.54960        1.94161        2.91359
  C      -5.89975        0.36534        2.26216
  H      -6.79960        0.85865        2.64284
  C      -5.98625       -0.87504        1.65472
  H      -6.95091       -1.38646        1.57270
  C      -4.83635       -1.52743        1.14100
  C      -4.89209       -2.86242        0.63858
  H      -5.85598       -3.37821        0.60213
  C      -3.72758       -3.51451        0.30502
  H      -3.78165       -4.56893        0.02776
  C      -2.46480       -2.86487        0.27988
  C      -1.24243       -3.58102       -0.02797
  C       0.00000       -2.87061        0.05416
  C      -1.21203       -4.95813       -0.35248
  H      -2.14286       -5.51686       -0.45382
  C       0.00024        5.62001        0.52803
  C      -1.21185        4.95833        0.35172
  H      -2.14264        5.51726        0.45241
  C      -1.24232        3.58113        0.02762
  C      -2.46473        2.86495       -0.28001
  C      -3.72755        3.51452       -0.30490
  H      -3.78166        4.56888       -0.02737
  C      -4.89208        2.86243       -0.63837
  H      -5.85599        3.37815       -0.60164
  C      -4.83636        1.52746       -1.14088
  C      -5.98629        0.87508       -1.65453
  H      -6.95091        1.38658       -1.57262
  C      -4.64016       -0.97873       -2.40451
  H      -4.54972       -1.94156       -2.91354
  C      -3.50922       -0.37296       -1.88046
  H      -2.54234       -0.85875       -1.99408
  C      -3.57507        0.85255       -1.17602
  C      -2.40391        1.45658       -0.53988
  C      -1.24385        0.71916       -0.15151
  C       0.00003        1.42408       -0.10868
  C       2.40397        1.45638       -0.54001
  C       3.57508        0.85217       -1.17611
  C       3.50916       -0.37344       -1.88038
  H       2.54228       -0.85924       -1.99388
  C       4.64004       -0.97924       -2.40454
  H       4.54953       -1.94214       -2.91343
  C       5.89970       -0.36576       -2.26234
  H       6.79951       -0.85909       -2.64305
  C       5.98621        0.87474       -1.65513
  H       6.95085        1.38624       -1.57333
  C       4.83634        1.52714       -1.14135
  C       3.72762        3.51444       -0.30585
  H       3.78169        4.56895       -0.02889
  C       2.46486        2.86478       -0.28034
  C       1.24256        3.58099        0.02764
  C       0.00008        2.87062       -0.05426
  C       1.21226        4.95811        0.35208
  H       2.14314        5.51677        0.45339
  C       1.24387        0.71910       -0.15149
  C       4.89210        2.86227       -0.63931
  H       5.85599        3.37808       -0.60315
  C      -5.89982       -0.36529       -2.26200
  H      -6.79970       -0.85864       -2.64255
  H       0.00009       -6.68501       -0.78588
  H       0.00030        6.68515        0.78529
     88
D7H_3
  C       0.06096        5.60643        0.62012
  C       1.26500        4.93910        0.36578
  H       2.20535        5.48646        0.44533
  C       1.26528        3.57021        0.00664
  C       2.47347        2.85044       -0.35794
  C       3.72911        3.49631       -0.43552
  H       3.78577        4.55995       -0.19284
  C       4.89474        2.83932       -0.78091
  H       5.85669        3.36243       -0.78798
  C       4.83373        1.48895       -1.23475
  C       5.97759        0.81688       -1.73970
  H       6.94344        1.33255       -1.68559
  C       5.88875       -0.44802       -2.30004
  H       6.78776       -0.95549       -2.66777
  C       4.63034       -1.06833       -2.40082
  H       4.53372       -2.05535       -2.86130
  C       3.50358       -0.44074       -1.88567
  H       2.53833       -0.93802       -1.95952
  C       3.56981        0.80876       -1.22728
  C       2.40018        1.43102       -0.59691
  C       1.24596        0.71144       -0.17608
  C      -0.00437        1.42260       -0.11807
  C      -1.24931        0.71734       -0.13934
  C      -2.43192        1.48991       -0.48507
  C      -3.59386        0.93546       -1.14767
  C      -3.57930       -0.32325       -1.81659
  H      -2.63609       -0.85439       -1.91097
  C      -4.73030       -0.87490       -2.37112
  H      -4.67203       -1.86176       -2.84124
  C      -5.95541       -0.19502       -2.30572
  H      -6.86730       -0.64875       -2.71029
  C      -5.99233        1.07457       -1.72318
  H      -6.92968        1.64238       -1.68682
  C      -4.83622        1.66127       -1.16494
  C      -4.85752        2.98969       -0.63027
  H      -5.80514        3.54023       -0.62265
  C      -3.69531        3.58715       -0.21321
  H      -3.72829        4.63571        0.09319
  C      -2.44904        2.90126       -0.17895
  C      -1.22324        3.58769        0.11267
  C       0.01628        2.86593       -0.03668
  C      -1.15939        4.96148        0.48410
  H      -2.08047        5.52193        0.65469
  C       0.06098       -5.60631       -0.62059
  C      -1.15938       -4.96141       -0.48440
  H      -2.08045       -5.52187       -0.65500
  C      -1.22322       -3.58765       -0.11286
  C      -2.44901       -2.90124        0.17890
  C      -3.69526       -3.58718        0.21327
  H      -3.72823       -4.63574       -0.09312
  C      -4.85743       -2.98974        0.63045
  H      -5.80504       -3.54032        0.62294
  C      -4.83612       -1.66133        1.16511
  C      -5.99219       -1.07466        1.72345
  H      -6.92957       -1.64245        1.68707
  C      -4.73019        0.87489        2.37121
  H      -4.67189        1.86175        2.84132
  C      -3.57922        0.32325        1.81662
  H      -2.63602        0.85443        1.91092
  C      -3.59378       -0.93547        1.14774
  C      -2.43189       -1.48991        0.48505
  C      -1.24929       -0.71731        0.13925
  C      -0.00437       -1.42258        0.11795
  C       2.40016       -1.43099        0.59686
  C       3.56978       -0.80875        1.22731
  C       3.50352        0.44075        1.88570
  H       2.53827        0.93804        1.95948
  C       4.63026        1.06833        2.40092
  H       4.53364        2.05534        2.86139
  C       5.88866        0.44798        2.30022
  H       6.78766        0.95544        2.66800
  C       5.97752       -0.81693        1.73991
  H       6.94335       -1.33262        1.68586
  C       4.83367       -1.48898        1.23489
  C       3.72904       -3.49635        0.43569
  H       3.78565       -4.56003        0.19315
  C       2.47344       -2.85042        0.35790
  C       1.26530       -3.57015       -0.00686
  C       0.01629       -2.86589        0.03651
  C       1.26503       -4.93899       -0.36622
  H       2.20539       -5.48628       -0.44598
  C       1.24598       -0.71141        0.17595
  C       4.89466       -2.83939        0.78116
  H       5.85657       -3.36258        0.78847
  C      -5.95528        0.19495        2.30594
  H      -6.86717        0.64866        2.71056
  H       0.08305        6.66424        0.91329
  H       0.08309       -6.66408       -0.91391
     88
D7H_4
  C       0.18420        5.57013        0.78839
  C       1.36821        4.89982        0.42657
  H       2.32449        5.42326        0.48998
  C       1.32127        3.54871        0.00757
  C       2.49029        2.83533       -0.48432
  C       3.69254        3.51328       -0.76272
  H       3.73313        4.59194       -0.58722
  C       4.81708        2.88279       -1.27457
  H       5.73753        3.44491       -1.47486
  C       4.75028        1.50819       -1.64488
  C       5.83377        0.86561       -2.30392
  H       6.75976        1.43855       -2.44555
  C       5.73684       -0.44008       -2.77679
  H       6.59424       -0.91788       -3.26893
  C       4.52695       -1.13273       -2.61759
  H       4.41611       -2.15671       -2.98828
  C       3.45859       -0.53150       -1.95215
  H       2.53188       -1.08935       -1.83979
  C       3.53409        0.76985       -1.39969
  C       2.41379        1.40221       -0.68856
  C       1.27314        0.69993       -0.19799
  C       0.02390        1.42254       -0.10252
  C      -1.22502        0.71972       -0.10985
  C      -2.42016        1.52999       -0.38554
  C      -3.58262        1.03752       -1.07123
  C      -3.60557       -0.20654       -1.78415
  H      -2.67504       -0.75104       -1.91616
  C      -4.77653       -0.69971       -2.36175
  H      -4.74473       -1.67571       -2.86036
  C      -5.98083        0.01008       -2.28588
  H      -6.90597       -0.40486       -2.70649
  C      -5.98056        1.26754       -1.65203
  H      -6.90294        1.86167       -1.59471
  C      -4.81632        1.79227       -1.06290
  C      -4.80731        3.08852       -0.44309
  H      -5.74613        3.65703       -0.40328
  C      -3.63966        3.63471        0.02414
  H      -3.65606        4.66442        0.39613
  C      -2.40037        2.93261        0.00337
  C      -1.16405        3.58898        0.26741
  C       0.06610        2.85605        0.02199
  C      -1.05063        4.94758        0.69698
  H      -1.95271        5.51236        0.94837
  C       0.18414       -5.57013       -0.78842
  C      -1.05067       -4.94755       -0.69705
  H      -1.95276       -5.51230       -0.94850
  C      -1.16408       -3.58895       -0.26747
  C      -2.40040       -2.93258       -0.00343
  C      -3.63971       -3.63467       -0.02420
  H      -3.65612       -4.66437       -0.39621
  C      -4.80733       -3.08848        0.44308
  H      -5.74616       -3.65697        0.40327
  C      -4.81632       -1.79225        1.06293
  C      -5.98054       -1.26753        1.65210
  H      -6.90292       -1.86166        1.59477
  C      -4.77650        0.69971        2.36180
  H      -4.74470        1.67571        2.86042
  C      -3.60555        0.20655        1.78417
  H      -2.67502        0.75106        1.91615
  C      -3.58261       -1.03750        1.07123
  C      -2.42018       -1.52996        0.38552
  C      -1.22502       -0.71971        0.10982
  C       0.02388       -1.42254        0.10250
  C       2.41377       -1.40223        0.68856
  C       3.53409       -0.76987        1.39969
  C       3.45858        0.53147        1.95216
  H       2.53188        1.08932        1.83981
  C       4.52695        1.13270        2.61759
  H       4.41612        2.15669        2.98829
  C       5.73684        0.44005        2.77678
  H       6.59424        0.91785        3.26892
  C       5.83376       -0.86564        2.30392
  H       6.75975       -1.43859        2.44556
  C       4.75027       -1.50822        1.64489
  C       3.69249       -3.51330        0.76276
  H       3.73307       -4.59197        0.58727
  C       2.49025       -2.83534        0.48434
  C       1.32123       -3.54872       -0.00757
  C       0.06607       -2.85604       -0.02202
  C       1.36816       -4.89983       -0.42654
  H       2.32442       -5.42330       -0.48990
  C       1.27314       -0.69994        0.19799
  C       4.81705       -2.88282        1.27460
  H       5.73750       -3.44496        1.47486
  C      -5.98080       -0.01009        2.28596
  H      -6.90592        0.40485        2.70661
  H       0.23944        6.61342        1.13347
  H       0.23938       -6.61341       -1.13350
     6
ethylene
  C       0.00000        0.00000       -0.66640
  C       0.00000        0.00000        0.66640
  H       0.00000        0.93102       -1.24208
  H       0.00000       -0.93102       -1.24208
  H       0.00000        0.93102        1.24208
  H       0.00000       -0.93102        1.24208
     18
naphtalene
  H       0.00000        2.49777        1.24290
  C       0.00000        1.40433        1.24601
  C       0.00000        0.70923        2.43671
  C       0.00000       -0.70923        2.43671
  C       0.00000       -1.40433        1.24601
  C       0.00000       -0.71767        0.00000
  C       0.00000        0.71767        0.00000
  C       0.00000        1.40433       -1.24601
  C       0.00000        0.70923       -2.43671
  C       0.00000       -0.70923       -2.43671
  C       0.00000       -1.40433       -1.24601
  H       0.00000        1.24934        3.38683
  H       0.00000       -1.24934        3.38683
  H       0.00000       -2.49777        1.24290
  H       0.00000       -2.49777       -1.24290
  H       0.00000       -1.24934       -3.38683
  H       0.00000        1.24934       -3.38683
  H       0.00000        2.49777       -1.24290
     32
perylene
  C       1.43982        0.00000        0.00000
  C      -1.43982        0.00000        0.00000
  C      -0.73792       -1.25000        0.00004
  C       0.73792       -1.25000       -0.00003
  C      -0.73792        1.25000       -0.00003
  C       0.73792        1.25000        0.00003
  C       2.87621        0.00000        0.00000
  C      -2.87621        0.00000        0.00000
  C      -1.47780       -2.43035        0.00015
  C      -1.47780        2.43035       -0.00012
  C       1.47780       -2.43035       -0.00014
  C       1.47780        2.43035        0.00011
  C       3.57685        1.23452        0.00007
  C       3.57685       -1.23452       -0.00007
  C      -3.57685        1.23452       -0.00008
  C      -3.57685       -1.23452        0.00008
  C      -2.88558       -2.42633        0.00017
  C      -2.88559        2.42633       -0.00015
  C       2.88558       -2.42633       -0.00016
  C       2.88559        2.42633        0.00014
  H      -0.96856       -3.39345        0.00022
  H      -0.96856        3.39345       -0.00016
  H       0.96856       -3.39345       -0.00021
  H       0.96856        3.39345        0.00015
  H       4.66938        1.22018        0.00008
  H       4.66938       -1.22019       -0.00007
  H      -4.66938        1.22018       -0.00009
  H      -4.66938       -1.22019        0.00008
  H      -3.42411       -3.37681        0.00025
  H      -3.42411        3.37681       -0.00021
  H       3.42411       -3.37681       -0.00023
  H       3.42411        3.37681        0.00020
     72
PHB7H
  C      -0.58721        0.46538       -2.02109
  H       0.41100        0.87090       -2.18474
  C      -1.70342        1.17250       -2.49652
  H      -1.55272        2.11287       -3.03087
  C      -2.98255        0.70746       -2.25219
  H      -3.85563        1.28292       -2.56692
  C      -3.17913       -0.53988       -1.60907
  C      -4.47703       -1.06839       -1.37558
  H      -5.34728       -0.48007       -1.67471
  C      -4.62792       -2.30168       -0.77845
  H      -5.62668       -2.70102       -0.58681
  C      -3.49900       -3.07440       -0.43291
  H      -3.65857       -4.05913        0.00703
  C      -2.20534       -2.60726       -0.64788
  C      -1.00593       -3.41957       -0.38187
  C      -1.09036       -4.78259       -0.08269
  H      -2.05827       -5.28362       -0.09786
  C       0.04945       -5.52581        0.24000
  H      -0.04573       -6.58954        0.46945
  C       1.29524       -4.91582        0.29172
  H       2.16419       -5.50475        0.58488
  C       1.44062       -3.54730       -0.00607
  C       2.72828       -2.86758        0.06255
  C       3.94898       -3.55694        0.20622
  H       3.96125       -4.64656        0.23125
  C       5.14678       -2.86322        0.30326
  H       6.08450       -3.41104        0.42046
  C       5.16702       -1.46510        0.23660
  H       6.12557       -0.95079        0.30501
  C       3.98737       -0.73256        0.07777
  C       3.98688        0.73502       -0.07754
  C       5.16605        1.46837       -0.23622
  H       6.12494        0.95469       -0.30454
  C       5.14488        2.86648       -0.30286
  H       6.08222        3.41497       -0.41989
  C       3.94658        3.55937       -0.20603
  H       3.95813        4.64901       -0.23109
  C       2.72634        2.86917       -0.06259
  C       1.43820        3.54801        0.00571
  C       1.29196        4.91640       -0.29218
  H       2.16053        5.50593       -0.58526
  C       0.04575        5.52560       -0.24063
  H      -0.05007        6.58925       -0.47017
  C      -1.09358        4.78168        0.08210
  H      -2.06183        5.28205        0.09734
  C      -1.00825        3.41875        0.38147
  C      -2.20716        2.60583        0.64765
  C      -3.50106        3.07218        0.43255
  H      -3.66113        4.05670       -0.00771
  C      -4.62953        2.29888        0.77829
  H      -5.62853        2.69753        0.58649
  C      -4.47791        1.06586        1.37577
  H      -5.34783        0.47713        1.67507
  C      -3.17968        0.53814        1.60940
  C      -2.98238       -0.70894        2.25278
  H      -3.85509       -1.28482        2.56777
  C      -1.70294       -1.17314        2.49720
  H      -1.55169       -2.11321        3.03192
  C      -0.58717       -0.46550        2.02154
  H       0.41127       -0.87046        2.18517
  C      -0.73608        0.71685        1.29629
  C       0.39300        1.38810        0.64557
  C       1.52270        0.71273        0.16807
  C       1.52322       -0.71192       -0.16807
  C       0.39407       -1.38803       -0.64575
  C      -0.73541       -0.71732       -1.29628
  C      -2.03657       -1.29240       -1.18266
  C       0.28424       -2.79793       -0.38232
  C       2.75026       -1.44408        0.01345
  C       2.74927        1.44569       -0.01337
  C       0.28231        2.79793        0.38199
  C      -2.03759        1.29115        1.18266
     24
phenantrene
  C       0.00000        2.84031        0.87899
  C       0.00000        3.56266       -0.29999
  C       0.00000        1.42444        0.86886
  C       0.00000        2.88108       -1.53316
  C       0.00000        0.72854       -0.37827
  C       0.00000        1.49675       -1.56726
  C       0.00000        0.68094        2.09749
  C       0.00000       -0.68094        2.09749
  C       0.00000       -1.42444        0.86886
  C       0.00000       -0.72854       -0.37827
  H       0.00000        3.35603        1.84280
  H       0.00000        4.65488       -0.27760
  H       0.00000        3.44610       -2.46824
  H       0.00000        0.99638       -2.53578
  H       0.00000        1.23629        3.03885
  H       0.00000       -1.23629        3.03885
  C       0.00000       -2.84031        0.87899
  C       0.00000       -1.49675       -1.56726
  C       0.00000       -2.88108       -1.53316
  C       0.00000       -3.56266       -0.29999
  H       0.00000       -3.35603        1.84280
  H       0.00000       -0.99638       -2.53578
  H       0.00000       -3.44610       -2.46824
  H       0.00000       -4.65488       -0.27760
     26
pyrene
  C       0.00000        2.46592       -0.68181
  C       0.00000        1.23728       -1.43018
  C       0.00000        2.46592        0.68181
  C       0.00000        0.00000       -0.71374
  C       0.00000        1.23728        1.43018
  C       0.00000        0.00000        0.71374
  H       0.00000        3.40884       -1.23465
  C       0.00000        1.21203       -2.83575
  C       0.00000       -1.23728       -1.43018
  C       0.00000       -1.23728        1.43018
  C       0.00000       -1.21203       -2.83575
  C       0.00000        0.00000       -3.52747
  H       0.00000        2.15740       -3.38420
  C       0.00000       -2.46592       -0.68181
  H       0.00000       -2.15740       -3.38420
  H       0.00000        0.00000       -4.62008
  C       0.00000        1.21203        2.83575
  C       0.00000       -1.21203        2.83575
  C       0.00000        0.00000        3.52747
  H       0.00000        3.40884        1.23465
  C       0.00000       -2.46592        0.68181
  H       0.00000       -3.40884       -1.23465
  H       0.00000       -2.15740        3.38420
  H       0.00000        0.00000        4.62008
  H       0.00000       -3.40884        1.23465
  H       0.00000        2.15740        3.38420
     66
TP1_C2
  C       0.13056        1.39505       -0.03666
  C      -1.12926        0.82980        0.14316
  C      -1.30048       -0.58757       -0.10453
  C      -0.18490       -1.43184        0.07519
  C       1.10733       -0.80875        0.23220
  C       1.26331        0.51225       -0.20708
  C       0.29769        2.85739        0.08295
  C       1.55178        3.49362        0.14391
  C       1.66839        4.86099        0.09546
  C       0.54081        5.64646       -0.00401
  C      -0.69000        5.06761        0.07817
  C      -0.84788        3.67697        0.17577
  C      -2.11197        3.07463        0.54470
  C      -3.19909        3.85696        1.00030
  C      -4.28928        3.29256        1.59819
  C      -4.35548        1.90684        1.75694
  C      -3.34550        1.12197        1.29031
  C      -2.22320        1.66366        0.63413
  C      -2.54621       -1.14899       -0.59350
  C      -3.54577       -0.34795       -1.20941
  C      -4.73029       -0.87183       -1.64097
  C      -4.98363       -2.22350       -1.48036
  C      -4.01228       -3.03874       -0.97161
  C      -2.77445       -2.53424       -0.55181
  C      -1.65049       -3.42348       -0.24041
  C      -1.80322       -4.82975       -0.25954
  C      -0.72271       -5.66254       -0.24815
  C       0.55864       -5.14207       -0.25829
  C       0.74146       -3.77316       -0.17390
  C      -0.35587       -2.88722       -0.09297
  C       2.29659       -1.37411        0.86701
  C       2.17214       -2.26060        1.96269
  C       3.27894       -2.64788        2.69351
  C       4.53649       -2.19902        2.33137
  C       4.68999       -1.33858        1.27665
  C       3.57685       -0.89170        0.54453
  C       3.68445        0.09754       -0.52592
  C       4.87474        0.32996       -1.23476
  C       4.91126        1.22720       -2.26104
  C       3.75456        1.92400       -2.63047
  C       2.58969        1.73099       -1.93010
  C       2.52467        0.82812       -0.85673
  H       2.33680        2.96384        0.22130
  H       2.52797        5.26538        0.13110
  H       0.62077        6.58511       -0.13160
  H      -1.46214        5.62083        0.07100
  H      -3.17062        4.79826        0.88719
  H      -5.00085        3.84257        1.90432
  H      -5.10391        1.51363        2.18990
  H      -3.39943        0.18093        1.40899
  H      -3.38366        0.58068       -1.32325
  H      -5.37934       -0.31042       -2.04919
  H      -5.83089       -2.58268       -1.72354
  H      -4.18006       -3.97082       -0.90236
  H      -2.67650       -5.20255       -0.27882
  H      -0.84919       -6.60484       -0.23353
  H       1.30987       -5.72075       -0.32158
  H       1.62339       -3.42042       -0.17170
  H       1.31432       -2.59489        2.19838
  H       3.17686       -3.22287        3.44313
  H       5.30079       -2.48914        2.81836
  H       5.55996       -1.03995        1.03707
  H       5.66411       -0.14317       -0.99793
  H       5.72475        1.38028       -2.72716
  H       3.77496        2.52703       -3.36262
  H       1.81158        2.21753       -2.17708
     66
TP1_D3
  C       2.15402        3.10786       -0.34082
  C       0.98209        3.65147        0.34136
  C       2.25937        1.69810       -0.49666
  C       1.15700        0.82355       -0.06423
  C      -0.11828        1.41523        0.06391
  C       1.28477       -0.60519        0.06387
  C       0.13470       -1.41376       -0.06421
  C      -1.16650       -0.81003        0.06398
  C      -1.29171        0.59021       -0.06423
  C      -0.16244        2.82159        0.49665
  C      -2.36238       -1.55142        0.49671
  C      -2.60024        1.10763       -0.49675
  C      -3.76846        0.31152       -0.34098
  C      -3.65334       -0.97519        0.34126
  C       2.52484       -1.27023        0.49634
  C       2.67132       -2.67632        0.34060
  C       1.61442       -3.41931       -0.34149
  C       0.34080       -2.80566       -0.49687
  C       1.82228       -4.71619       -0.86299
  C      -0.65145       -3.50107       -1.23186
  C      -0.42400       -4.77074       -1.73873
  C       0.81962       -5.39314       -1.54056
  C      -4.99563        0.77991       -0.86227
  C      -4.77782       -1.65381        0.86289
  C      -4.64727       -2.85641        1.54070
  C      -5.08066        1.98660       -1.54006
  C      -2.70647        2.31452       -1.23194
  C      -3.91986        2.75232       -1.73862
  C      -1.26229        3.32980        1.23178
  C      -2.25264       -2.75800        1.23190
  C      -3.36898       -3.40408        1.73891
  C       3.51498       -0.57200        1.23151
  C       3.82142       -3.31088        0.86184
  C       4.63281       -1.21579        1.73815
  C       4.79773       -2.59659        1.53958
  C       3.35773        1.18670       -1.23180
  C       3.17328        3.93644       -0.86200
  C       4.26090        3.40677       -1.53969
  C       4.34364        2.01863       -1.73830
  C       0.95661        4.96458        0.86307
  C      -0.15021        5.45278        1.54082
  C      -1.26366        4.61958        1.73889
  H      -1.81099        2.90228       -1.42780
  H      -3.96398        3.68303       -2.30946
  H      -6.03949        2.32190       -1.94302
  H      -5.89154        0.16598       -0.76075
  H      -5.76845       -1.20853        0.76164
  H      -5.53130       -3.35646        1.94393
  H      -3.24714       -4.32784        2.30975
  H      -1.20809       -5.27428       -2.30941
  H       1.00858       -6.39111       -1.94368
  H       2.80196       -5.18506       -0.76179
  H       3.93114       -4.39139        0.76031
  H       5.67294       -3.11217        1.94249
  H       5.37196       -0.64848        2.30898
  H       5.17179        1.59150       -2.30907
  H       5.03073        4.06951       -1.94253
  H       3.08952        5.01928       -0.76046
  H       1.83755        5.59986        0.76192
  H      -0.14129        6.46838        1.94410
  H      -2.12461        4.97591        2.30971
  H      -1.26706       -3.17760        1.42753
  H      -1.60827       -3.01946       -1.42744
  H       3.38550        0.49127        1.42740
  H       3.41898        0.11732       -1.42770
  H      -2.11847        2.68606        1.42733
     102
TP2_C2
  C       0.00603        1.42798       -0.08777
  C       1.20918        0.71476        0.12245
  C       1.20985       -0.71365       -0.12245
  C       0.00737       -1.42799        0.08773
  C      -1.20950       -0.66349        0.24252
  C      -1.21012        0.66234       -0.24256
  C       0.04421        2.87912       -0.04353
  C      -1.13059        3.70433       -0.07671
  C      -1.05830        5.05194       -0.28908
  C       0.19484        5.66778       -0.59093
  C       0.28225        6.99982       -1.06815
  C       1.49708        7.53910       -1.44437
  C       2.66753        6.75210       -1.36511
  C       2.61284        5.46557       -0.86404
  C       1.38672        4.89738       -0.42972
  C       1.29453        3.53811        0.07027
  C       2.38349        2.82425        0.70692
  C       3.40514        3.48799        1.51070
  C       3.33468        4.85029        1.91197
  C       4.33205        5.43989        2.66530
  C       5.45862        4.69597        3.07552
  C       5.51834        3.34939        2.78124
  C       4.48837        2.71631        2.03927
  C       4.45889        1.29585        1.91121
  C       3.40042        0.66990        1.32293
  C       2.34765        1.40818        0.68882
  C       2.34897       -1.40599       -0.68882
  C       3.40103       -0.66671       -1.32292
  C       4.46010       -1.29166       -1.91118
  C       4.49096       -2.71210       -2.03920
  C       5.52156       -3.34422       -2.78113
  C       5.46314       -4.69086       -3.07536
  C       4.33728       -5.43585       -2.66513
  C       3.33933       -4.84719       -1.91184
  C       3.40846       -3.48481       -1.51061
  C       2.38616       -2.82203       -0.70690
  C       1.29784       -3.53691       -0.07030
  C       1.39127       -4.89610        0.42966
  C       2.61789       -5.46316        0.86401
  C       2.67374       -6.74966        1.36506
  C       1.50402       -7.53773        1.44426
  C       0.28871       -6.99957        1.06798
  C       0.20009       -5.66761        0.59078
  C      -1.05360       -5.05293        0.28885
  C      -1.12714       -3.70539        0.07650
  C       0.04690       -2.87909        0.04344
  C      -2.43908       -1.06618        0.91379
  C      -2.37756       -1.94280        2.04312
  C      -3.47361       -2.16197        2.83003
  C      -4.68812       -1.44891        2.60913
  C      -5.78425       -1.57871        3.50171
  C      -6.90286       -0.78179        3.37443
  C      -6.94695        0.19862        2.35722
  C      -5.90677        0.32481        1.45848
  C      -4.76609       -0.52330        1.51884
  C      -3.65429       -0.41663        0.60046
  C      -3.65468        0.41318       -0.60048
  C      -4.76662        0.51887       -1.51882
  C      -5.90656       -0.33024       -1.45837
  C      -6.94689       -0.20499       -2.35706
  C      -6.90370        0.77543       -3.37430
  C      -5.78580        1.57334       -3.50164
  C      -4.68951        1.44453       -2.60912
  C      -3.47566        2.15869       -2.83005
  C      -2.37939        1.94054       -2.04316
  C      -2.44007        1.06386       -0.91384
  H      -2.10057        3.24313        0.08882
  H      -1.96644        5.65925       -0.29097
  H      -0.63687        7.58429       -1.15952
  H       1.55135        8.56162       -1.82526
  H       3.62181        7.15996       -1.70620
  H       3.52207        4.86718       -0.81173
  H       2.46739        5.44614        1.64335
  H       4.23603        6.48894        2.95480
  H       6.25254        5.17295        3.65487
  H       6.34709        2.73681        3.14550
  H       5.26178        0.71056        2.36599
  H       3.34542       -0.41592        1.34010
  H       3.34499        0.41906       -1.34009
  H       5.26245       -0.70561       -2.36596
  H       6.34972       -2.73085       -3.14538
  H       6.25753       -5.16709       -3.65468
  H       4.24228       -6.48500       -2.95460
  H       2.47260       -5.44387       -1.64322
  H       3.52657       -4.86394        0.81173
  H       3.62839       -7.15663        1.70618
  H       1.55922       -8.56021        1.82513
  H      -0.62988       -7.58489        1.15928
  H      -1.96117       -5.66109        0.29064
  H      -2.09752       -3.24508       -0.08911
  H      -1.42814       -2.41394        2.29247
  H      -3.40821       -2.83712        3.68674
  H      -5.71172       -2.30843        4.31231
  H      -7.73691       -0.88456        4.07247
  H      -7.80600        0.86983        2.28566
  H      -5.95354        1.10072        0.69693
  H      -5.95261       -1.10615       -0.69676
  H      -7.80535       -0.87695       -2.28543
  H      -7.73788        0.87745       -4.07230
  H      -5.71397        2.30311       -4.31226
  H      -3.41090        2.83392       -3.68676
  H      -1.43042        2.41256       -2.29252
     102
TP2_D3
  C       5.90983       -0.66731       -1.47213
  C       6.92834       -1.17617       -2.25275
  C       4.88734        0.58488        1.23430
  C       4.71788       -1.40622       -1.23269
  C       3.62670       -0.90490       -0.42404
  C       3.72743        0.27612        0.42486
  C       2.35966       -1.52084       -0.51883
  C       2.23323       -2.74367       -1.25312
  C       3.30635       -3.31610       -1.87681
  C       4.56847       -2.65571       -1.91428
  C       5.64294       -3.17136       -2.68534
  C       6.81084       -2.45480       -2.84362
  H       7.62830       -2.85648       -3.44687
  H       5.51395       -4.13941       -3.17628
  H       1.25455       -3.21055       -1.34077
  H       3.18633       -4.25419       -2.42425
  C       7.12698        1.26299        2.84658
  C       6.09778        2.16741        2.68762
  C       4.95184        1.84163        1.91586
  H       8.00040        1.52009        3.45034
  H       6.13472        3.14334        3.17850
  C       3.82021        2.70674        1.87764
  C       2.66586        2.32477        1.25327
  C       2.58328        1.09823        0.51893
  H       3.86087        3.65159        2.42506
  H       1.78062        2.95104        1.34039
  C       1.16856       -0.80665       -0.06229
  C       5.93638       -0.34568        1.47449
  C       7.02603       -0.01707        2.25574
  C      -3.53337       -4.78385       -1.47310
  C      -4.48381       -5.41117       -2.25337
  C      -1.93695       -4.52514        1.23293
  C      -3.57687       -3.38214       -1.23349
  C      -2.59680       -2.68811       -0.42495
  C      -1.62434       -3.36608        0.42373
  C      -2.49654       -1.28285       -0.51948
  C      -3.49230       -0.56168       -1.25351
  C      -4.52492       -1.20451       -1.87698
  C      -4.58437       -2.62771       -1.91458
  C      -5.56866       -3.30009       -2.68528
  C      -5.53248       -4.66979       -2.84367
  H      -6.28948       -5.17666       -3.44662
  H      -6.34259       -2.70412       -3.17582
  H      -3.40711        0.51931       -1.34099
  H      -5.27738       -0.63130       -2.42409
  C      -2.46970       -6.80388        2.84497
  C      -1.17181       -6.36484        2.68612
  C      -0.88087       -5.20948        1.91448
  H      -2.68384       -7.68888        3.44865
  H      -0.34515       -6.88488        3.17700
  C       0.43419       -4.66210        1.87630
  C       0.68064       -3.47134        1.25210
  C      -0.34027       -2.78635        0.51795
  H       1.23212       -5.16988        2.42362
  H       1.66564       -3.01788        1.33928
  C      -1.28253       -0.60855       -0.06266
  C      -0.12725       -1.41407        0.06110
  C      -3.26738       -4.96837        1.47291
  C      -3.52772       -6.07636        2.25409
  C      -2.67002        5.31384        1.47226
  C      -3.49995        6.09321        2.25294
  C      -1.14044        4.78856       -1.23360
  C      -2.95094        3.93992        1.23237
  C      -2.10298        3.08973        0.42360
  C      -1.02941        3.59294       -0.42482
  C      -2.24271        1.68782        0.51794
  C      -3.34641        1.14604        1.25190
  C      -4.25484        1.95471        1.87563
  C      -4.07178        3.36734        1.91354
  C      -4.92744        4.19689        2.68466
  C      -4.65914        5.54051        2.84338
  H      -5.31894        6.16840        3.44665
  H      -5.79122        3.74087        3.17527
  H      -3.44593        0.06626        1.33918
  H      -5.09362        1.51746        2.42277
  C      -1.27794        7.12540       -2.84463
  C      -0.07349        6.47230       -2.68560
  C       0.01675        5.28397       -1.91448
  H      -1.33847        8.03417       -3.44793
  H       0.82964        6.84466       -3.17598
  C       1.21976        4.52123       -1.87623
  C       1.26025        3.30566       -1.25252
  C       0.13764        2.80369       -0.51888
  H       2.09251        4.88640       -2.42308
  H       2.15401        2.69161       -1.33949
  C      -1.16069        0.81731        0.06117
  C       0.11458        1.41512       -0.06224
  C      -2.37621        5.45134       -1.47376
  C      -2.44435        6.58780       -2.25446
  C       1.28848        0.59662        0.06161
  H      -4.56169       -6.38594        2.42329
  H      -4.09953       -4.41324        1.04468
  H      -2.72469       -5.37290       -1.04522
  H      -4.41728       -6.48848       -2.42226
  H      -1.77317        5.75715        1.04429
  H      -3.25144        7.14355        2.42203
  H      -3.29068        5.04537       -1.04605
  H      -3.41068        7.06852       -2.42382
  H       7.81112       -0.75769        2.42506
  H       5.87176       -1.34396        1.04638
  H       7.82787       -0.57959       -2.42155
  H       6.01533        0.32745       -1.04394
     138
TP3_C2
  C      -0.63915        1.21508        0.30922
  C      -1.41433        0.00009        0.21714
  C      -0.71818       -1.19891       -0.06792
  C       0.72389       -1.19552        0.06761
  C       1.41438        0.00676       -0.21739
  C       0.63353        1.21812       -0.30935
  C       0.95809        2.44618       -1.02351
  C       1.75863        2.41581       -2.20148
  H       2.20761        1.47549       -2.51764
  C       1.97338        3.56026       -2.92504
  H       2.64168        3.54631       -3.78945
  C       1.28891        4.76642       -2.61170
  C       1.55774        5.96556       -3.34795
  H       2.33494        5.93674       -4.11573
  C       0.89006        7.12284       -3.07492
  H       1.13544        8.04777       -3.60257
  C      -0.20592        7.12974       -2.15247
  C      -0.99786        8.29214       -1.98116
  H      -0.69959        9.20683       -2.49986
  C      -2.13937        8.26840       -1.20351
  H      -2.74260        9.17081       -1.08017
  C      -2.54597        7.05703       -0.60868
  H      -3.48100        7.01079       -0.04604
  C      -1.77084        5.91896       -0.73771
  H      -2.12110        4.99120       -0.29370
  C      -0.54709        5.93145       -1.45225
  C       0.33542        4.77732       -1.55601
  C       0.31342        3.65550       -0.65685
  C      -0.33065        3.65393        0.65696
  C      -0.35802        4.77561        1.55615
  C       0.51878        5.93406        1.45230
  C       1.74252        5.92757        0.73767
  H       2.09734        5.00152        0.29371
  C       2.51199        7.06947        0.60848
  H       3.44719        7.02781        0.04578
  C       2.09942        8.27885        1.20324
  H       2.69816        9.18423        1.07977
  C       0.95788        8.29699        1.98099
  H       0.65512        9.21024        2.49965
  C       0.17174        7.13068        2.15247
  C      -0.92408        7.11838        3.07507
  H      -1.17398        8.04210        3.60270
  C      -1.58595        5.95781        3.34825
  H      -2.36288        5.92515        4.11615
  C      -1.31130        4.76000        2.61197
  C      -1.98978        3.55048        2.92539
  H      -2.65781        3.53320        3.78995
  C      -1.76959        2.40713        2.20172
  H      -2.21391        1.46462        2.51792
  C      -0.96945        2.44150        1.02359
  C      -2.86618       -0.04619        0.30989
  C      -3.69577        1.11328        0.41478
  H      -3.26010        2.09545        0.25703
  C      -5.03885        1.00571        0.66299
  H      -5.66595        1.90002        0.68362
  C      -5.62882       -0.25809        0.94920
  C      -7.01554       -0.35980        1.28698
  H      -7.60520        0.55894        1.33680
  C      -7.59909       -1.57450        1.50148
  H      -8.66867       -1.65041        1.71193
  C      -6.81283       -2.77061        1.51382
  C      -7.39786       -4.02067        1.83650
  H      -8.47554       -4.06136        2.01412
  C      -6.62654       -5.16089        1.94572
  H      -7.08962       -6.11892        2.19307
  C      -5.22912       -5.07329        1.77450
  H      -4.60576       -5.95962        1.91194
  C      -4.63945       -3.86884        1.44002
  H      -3.55815       -3.81921        1.33434
  C      -5.41214       -2.69689        1.24111
  C      -4.84218       -1.43107        0.81523
  C      -3.52488       -1.30438        0.23696
  C      -2.86732       -2.34835       -0.53454
  C      -3.58994       -3.36339       -1.27268
  C      -4.98519       -3.26441       -1.66897
  C      -5.66732       -2.03091       -1.81783
  H      -5.11607       -1.09969       -1.70941
  C      -7.01408       -1.98544       -2.12601
  H      -7.51084       -1.01831       -2.22840
  C      -7.74370       -3.17756       -2.31593
  H      -8.81364       -3.13699       -2.53283
  C      -7.08448       -4.39071       -2.27999
  H      -7.61913       -5.31935       -2.49547
  C      -5.69531       -4.45778       -2.00564
  C      -4.97545       -5.68731       -2.14930
  H      -5.53012       -6.59330       -2.40549
  C      -3.61283       -5.69973       -2.07024
  H      -3.04710       -6.60795       -2.29270
  C      -2.88898       -4.53461       -1.65838
  C      -1.46471       -4.51921       -1.66004
  H      -0.93113       -5.38313       -2.06393
  C      -0.77572       -3.41446       -1.24175
  H       0.30388       -3.37290       -1.36338
  C      -1.45025       -2.33163       -0.59617
  C       1.46128       -2.32480        0.59585
  C       0.79188       -3.41085        1.24138
  H      -0.28791       -3.37447        1.36297
  C       1.48613       -4.51228        1.65976
  H       0.95664       -5.37874        2.06359
  C       2.91046       -4.52086        1.65825
  C       3.63985       -5.68248        2.07022
  H       3.07846       -6.59340        2.29264
  C       5.00239       -5.66352        2.14942
  H       5.56136       -6.56683        2.40568
  C       5.71635       -4.43056        2.00577
  C       7.10516       -4.35680        2.28025
  H       7.64425       -5.28285        2.49586
  C       7.75856       -3.14051        2.31614
  H       8.82827       -3.09480        2.53314
  C       7.02327       -1.95191        2.12597
  H       7.51539       -0.98240        2.22826
  C       5.67677       -2.00387        1.81768
  H       5.12108       -1.07532        1.70906
  C       5.00056       -3.24064        1.66895
  C       3.60582       -3.34631        1.27256
  C       2.87841       -2.33478        0.53431
  C       3.53107       -1.28773       -0.23719
  C       4.84899       -1.40820       -0.81536
  C       5.42497       -2.67135       -1.24111
  C       4.65782       -3.84689       -1.44027
  H       3.57626       -3.80228       -1.33501
  C       5.25323       -5.04858       -1.77451
  H       4.63405       -5.93781       -1.91216
  C       6.65110       -5.12967       -1.94521
  H       7.11874       -6.08554       -2.19235
  C       7.41705       -3.98585       -1.83581
  H       8.49496       -4.02149       -2.01309
  C       6.82606       -2.73852       -1.51341
  C       7.60667       -1.53871       -1.50101
  H       8.67665       -1.60960       -1.71118
  C       7.01736       -0.32674       -1.28684
  H       7.60269        0.59476       -1.33668
  C       5.63011       -0.23154       -0.94932
  C       5.03411        1.02947       -0.66329
  H       5.65695        1.92675       -0.68397
  C       3.69053        1.13070       -0.41517
  H       3.25021        2.11082       -0.25753
  C       2.86642       -0.03267       -0.31018
     138
TP3_D3
  C       1.22969        4.55419       -4.07985
  H       1.06448        3.48060       -4.03972
  C       1.40777        5.15999       -5.31018
  H       1.35807        4.55739       -6.21974
  C       1.65867        6.54465       -5.39387
  H       1.77570        7.02353       -6.36877
  C       1.80146        7.27990       -4.23314
  H       2.05640        8.34183       -4.27753
  C       1.65410        6.67293       -2.96123
  C       1.27732        5.29747       -2.87422
  C       1.49939        5.42027       -0.42480
  C       1.94644        6.77517       -0.55272
  H       2.25709        7.30450        0.35151
  C       1.94744        7.40263       -1.76371
  H       2.23613        8.45309       -1.84893
  C       1.52431        4.76450        0.83619
  H       1.96784        5.28427        1.68897
  C       1.06922        3.47879        0.97392
  H       1.20669        2.95639        1.91802
  C       0.40365        2.82279       -0.10282
  C       0.29594        3.49348       -1.34599
  C       1.01944        4.71869       -1.56350
  C       0.00014        1.42096       -0.00474
  C      -0.09863        0.71053       -1.22609
  C      -0.60054        1.46459       -2.37371
  C      -0.58603        2.88069       -2.33739
  C      -1.39802        3.62892       -3.26084
  C      -1.88034        2.95958       -4.41782
  C      -1.81354        1.54090       -4.47862
  H      -2.25871        1.03116       -5.33658
  C      -1.26792        0.81388       -3.45252
  H      -1.33405       -0.27175       -3.46608
  C      -2.42161        3.71321       -5.50921
  H      -2.73252        3.17267       -6.40670
  C      -2.51025        5.07282       -5.44769
  H      -2.87134        5.64891       -6.30316
  C      -2.21463        5.76665       -4.22958
  C      -1.74390        5.03357       -3.09718
  C      -1.69311        5.71116       -1.85361
  H      -1.45514        5.15443       -0.95088
  C      -1.95810        7.06496       -1.75659
  H      -1.90319        7.55630       -0.78269
  C      -2.30365        7.80819       -2.90351
  H      -2.48955        8.88195       -2.82657
  C      -2.45067        7.15907       -4.11404
  H      -2.77745        7.70770       -5.00109
  C      -0.09878        0.70124        1.23236
  C      -0.59443        1.28410        2.47819
  C      -1.34905        2.49370        2.48071
  H      -1.48951        3.04059        1.55101
  C      -1.88645        2.98101        3.64384
  H      -2.40094        3.94506        3.64936
  C      -1.85382        2.21823        4.84296
  C      -1.27832        0.91908        4.82472
  C      -0.48141        0.54981        3.68438
  C      -1.51996        0.05484        5.97112
  C      -1.98755        0.63635        7.18956
  C      -2.38157        2.01363        7.20998
  H      -2.73886        2.44137        8.14991
  C      -2.38841        2.74903        6.06136
  H      -2.77336        3.77181        6.05457
  C      -2.12286       -0.17235        8.34525
  H      -2.44896        0.29897        9.27593
  C      -1.88034       -1.53140        8.29572
  H      -1.98905       -2.14478        9.19316
  C      -1.53765       -2.12939        7.06601
  H      -1.40789       -3.21195        7.00185
  C      -1.36992       -1.35384        5.93339
  H      -1.13216       -1.84104        4.99125
  C      -1.22969       -4.55419       -4.07985
  H      -1.06448       -3.48060       -4.03972
  C      -1.40777       -5.15999       -5.31018
  H      -1.35807       -4.55739       -6.21974
  C      -1.65867       -6.54465       -5.39387
  H      -1.77570       -7.02353       -6.36877
  C      -1.80146       -7.27990       -4.23314
  H      -2.05640       -8.34183       -4.27753
  C      -1.65410       -6.67293       -2.96123
  C      -1.27732       -5.29747       -2.87422
  C      -1.49939       -5.42027       -0.42480
  C      -1.94644       -6.77517       -0.55272
  H      -2.25709       -7.30450        0.35151
  C      -1.94744       -7.40263       -1.76371
  H      -2.23613       -8.45309       -1.84893
  C      -1.52431       -4.76450        0.83619
  H      -1.96784       -5.28427        1.68897
  C      -1.06922       -3.47879        0.97392
  H      -1.20669       -2.95639        1.91802
  C      -0.40365       -2.82279       -0.10282
  C      -0.29594       -3.49348       -1.34599
  C      -1.01944       -4.71869       -1.56350
  C      -0.00014       -1.42096       -0.00474
  C       0.09863       -0.71053       -1.22609
  C       0.60054       -1.46459       -2.37371
  C       0.58603       -2.88069       -2.33739
  C       1.39802       -3.62892       -3.26084
  C       1.88034       -2.95958       -4.41782
  C       1.81354       -1.54090       -4.47862
  H       2.25871       -1.03116       -5.33658
  C       1.26792       -0.81388       -3.45252
  H       1.33405        0.27175       -3.46608
  C       2.42161       -3.71321       -5.50921
  H       2.73252       -3.17267       -6.40670
  C       2.51025       -5.07282       -5.44769
  H       2.87134       -5.64891       -6.30316
  C       2.21463       -5.76665       -4.22958
  C       1.74390       -5.03357       -3.09718
  C       1.69311       -5.71116       -1.85361
  H       1.45514       -5.15443       -0.95088
  C       1.95810       -7.06496       -1.75659
  H       1.90319       -7.55630       -0.78269
  C       2.30365       -7.80819       -2.90351
  H       2.48955       -8.88195       -2.82657
  C       2.45067       -7.15907       -4.11404
  H       2.77745       -7.70770       -5.00109
  C       0.09878       -0.70124        1.23236
  C       0.59443       -1.28410        2.47819
  C       1.34905       -2.49370        2.48071
  H       1.48951       -3.04059        1.55101
  C       1.88645       -2.98101        3.64384
  H       2.40094       -3.94506        3.64936
  C       1.85382       -2.21823        4.84296
  C       1.27832       -0.91908        4.82472
  C       0.48141       -0.54981        3.68438
  C       1.51996       -0.05484        5.97112
  C       1.98755       -0.63635        7.18956
  C       2.38157       -2.01363        7.20998
  H       2.73886       -2.44137        8.14991
  C       2.38841       -2.74903        6.06136
  H       2.77336       -3.77181        6.05457
  C       2.12286        0.17235        8.34525
  H       2.44896       -0.29897        9.27593
  C       1.88034        1.53140        8.29572
  H       1.98905        2.14478        9.19316
  C       1.53765        2.12939        7.06601
  H       1.40789        3.21195        7.00185
  C       1.36992        1.35384        5.93339
  H       1.13216        1.84104        4.99125
     30
triphenylene
  C       0.70142        3.70415        0.00000
  C      -0.70142        3.70415        0.00000
  C       1.38584        2.50009        0.00000
  C       0.71107        1.25714        0.00000
  C      -0.71107        1.25714        0.00000
  C       1.44425       -0.01276        0.00000
  C       0.73318       -1.24437        0.00000
  C      -0.73318       -1.24437        0.00000
  C      -1.44425       -0.01276        0.00000
  C      -1.38584        2.50009        0.00000
  C      -1.47222       -2.45022        0.00000
  C      -2.85806       -0.04987        0.00000
  C      -3.55859       -1.24463        0.00000
  C      -2.85718       -2.45952        0.00000
  C       2.85806       -0.04987        0.00000
  C       3.55859       -1.24463        0.00000
  C       2.85718       -2.45952        0.00000
  C       1.47222       -2.45022        0.00000
  H       1.25454        4.64622        0.00000
  H      -1.25454        4.64622        0.00000
  H       2.47439        2.52551        0.00000
  H      -2.47439        2.52551        0.00000
  H      -0.94996       -3.40564        0.00000
  H      -3.42435        0.88013        0.00000
  H      -4.65101       -1.23665        0.00000
  H      -3.39648       -3.40957        0.00000
  H       3.42435        0.88013        0.00000
  H       4.65101       -1.23665        0.00000
  H       3.39648       -3.40957        0.00000
  H       0.94996       -3.40564        0.00000
     14
tropylium cation
  C       0.00000        1.61378        0.00000
  C       1.26171        1.00618        0.00000
  C       1.57332       -0.35910        0.00000
  C       0.70019       -1.45397        0.00000
  C      -0.70019       -1.45397        0.00000
  C      -1.57332       -0.35910        0.00000
  C      -1.26171        1.00618        0.00000
  H       0.00000        2.70763        0.00000
  H       2.11691        1.68818        0.00000
  H       2.63974       -0.60250        0.00000
  H       1.17480       -2.43949        0.00000
  H      -1.17480       -2.43949        0.00000
  H      -2.63974       -0.60250        0.00000
  H      -2.11691        1.68818        0.00000
     10
s-trans-(E)-butadiene
  C      -0.32618        0.65189        0.00000
  C       0.32618       -0.65189        0.00000
  C       0.32618        1.82533        0.00000
  C      -0.32618       -1.82533        0.00000
  H      -1.42311        0.64616        0.00000
  H       1.42311       -0.64616        0.00000
  H      -0.20825        2.77834        0.00000
  H       1.42012        1.86708        0.00000
  H       0.20825       -2.77834        0.00000
  H      -1.42012       -1.86708        0.00000
     14
s-trans-(E)-hexatriene
  C      -0.00259        0.67700        0.00000
  C       0.00259       -0.67700        0.00000
  C       1.19219        1.49868        0.00000
  C      -1.19219       -1.49868        0.00000
  C       1.19219        2.84374        0.00000
  C      -1.19219       -2.84374        0.00000
  H       0.96532       -1.20317        0.00000
  H      -0.96532        1.20317        0.00000
  H       2.14992        0.96406        0.00000
  H      -2.14992       -0.96406        0.00000
  H       2.12282        3.41585        0.00000
  H      -2.12282       -3.41585        0.00000
  H      -0.25645       -3.41158        0.00000
  H       0.25645        3.41158        0.00000
    10
s-trans-(Z)-butadiene
  C      -0.72956        0.55771        0.08826
  C       0.72968        0.55763       -0.08822
  C       1.54326       -0.49722        0.06763
  H       1.17405        1.52441       -0.35427
  H       2.61943       -0.41296       -0.10286
  H       1.16412       -1.47423        0.38223
  C      -1.54335       -0.49722       -0.06766
  H      -2.61956       -0.41274        0.10243
  H      -1.16415       -1.47436       -0.38185
  H      -1.17403        1.52448        0.35427
     14
s-trans-(Z)-hexatriene
  C       0.00000        0.67863        0.76499
  C       0.00000       -0.67863        0.76499
  C       0.00000        1.54837       -0.39816
  C       0.00000       -1.54837       -0.39816
  C       0.00000        2.89160       -0.32702
  C       0.00000       -2.89160       -0.32702
  H       0.00000        1.18725        1.73548
  H       0.00000       -1.18725        1.73548
  H       0.00000        1.07678       -1.38611
  H       0.00000       -1.07678       -1.38611
  H       0.00000        3.40923        0.63758
  H       0.00000       -3.40923        0.63758
  H       0.00000        3.51275       -1.22574
  H       0.00000       -3.51275       -1.22574