Note: In the original Supplementary Information published in JCTC, some of the atomic coordinates were inadvertantly omitted from PAHs #5 and #14. These coordinates have been corrected here. Napthalene (B3LYP/6-31G*) H 3.37832900 -1.24518000 -0.00000000 C 2.43358100 -0.70829900 -0.00000000 H 1.24276900 -2.49011600 -0.00000000 C 1.24481400 -1.40234800 -0.00000000 C 1.24481400 1.40234800 0.00000000 C 0.00000000 -0.71681400 -0.00000000 C 2.43358100 0.70829900 0.00000000 C -0.00000000 0.71681400 0.00000000 C -1.24481400 -1.40234800 -0.00000000 H 3.37832900 1.24518000 0.00000000 H -1.24276900 2.49011600 0.00000000 H 1.24276900 2.49011600 0.00000000 C -2.43358100 -0.70829900 -0.00000000 H -1.24276900 -2.49011600 -0.00000000 H -3.37832900 -1.24518000 -0.00000000 C -2.43358100 0.70829900 0.00000000 H -3.37832900 1.24518000 0.00000000 C -1.24481400 1.40234800 0.00000000 Anthracene (B3LYP/6-31G*) H 4.60696300 -1.24697000 -0.00000000 C 3.66039400 -0.71306300 -0.00000000 H 2.47661000 -2.49446400 -0.00000000 C 2.47913000 -1.40686600 -0.00000000 C 2.47913000 1.40686600 0.00000000 C 1.22358800 -0.72258800 -0.00000000 C 3.66039400 0.71306300 0.00000000 C 1.22358800 0.72258800 0.00000000 C 0.00000000 -1.40387700 -0.00000000 H 4.60696300 1.24697000 0.00000000 H -0.00000000 2.49230400 0.00000000 H 2.47661000 2.49446400 0.00000000 C -1.22358800 -0.72258800 -0.00000000 H 0.00000000 -2.49230400 -0.00000000 C -2.47913000 -1.40686600 -0.00000000 C -1.22358800 0.72258800 0.00000000 H -2.47661000 2.49446400 0.00000000 C -0.00000000 1.40387700 0.00000000 C -3.66039400 -0.71306300 -0.00000000 H -2.47661000 -2.49446400 -0.00000000 H -4.60696300 -1.24697000 -0.00000000 C -3.66039400 0.71306300 0.00000000 H -4.60696300 1.24697000 0.00000000 C -2.47913000 1.40686600 0.00000000 Napthacene (B3LYP/6-31G*) C 2.45042200 0.72571800 -0.00000000 H 1.23500800 2.49454100 -0.00000000 C 1.23531600 1.40625200 -0.00000000 C 1.23531600 -1.40625200 0.00000000 C -0.00000000 0.72592100 -0.00000000 C 2.45042200 -0.72571800 0.00000000 C 0.00000000 -0.72592100 0.00000000 C -1.23531600 1.40625200 -0.00000000 H -1.23500800 -2.49454100 0.00000000 H 1.23500800 -2.49454100 0.00000000 C -2.45042200 0.72571800 -0.00000000 H -1.23500800 2.49454100 -0.00000000 C -3.71097500 1.40931000 -0.00000000 C -2.45042200 -0.72571800 0.00000000 H -3.70857800 -2.49687100 0.00000000 C -1.23531600 -1.40625200 0.00000000 C -4.88877600 0.71536800 -0.00000000 H -3.70857800 2.49687100 -0.00000000 H -5.83634900 1.24735000 -0.00000000 C -4.88877600 -0.71536800 0.00000000 H -5.83634900 -1.24735000 0.00000000 C -3.71097500 -1.40931000 0.00000000 H 3.70857800 2.49687100 -0.00000000 C 3.71097500 1.40931000 -0.00000000 H 5.83634900 1.24735000 -0.00000000 C 4.88877600 0.71536800 -0.00000000 H 5.83634900 -1.24735000 0.00000000 C 4.88877600 -0.71536800 0.00000000 H 3.70857800 -2.49687100 0.00000000 C 3.71097500 -1.40931000 0.00000000 Pentacene (B3LYP/6-31G*) C 1.22631396 0.72826143 0.00000000 H 0.00000000 2.49611300 0.00000000 C 0.00000000 1.40808798 0.00000000 C 0.00000000 -1.40808798 0.00000000 C -1.22631396 0.72826143 0.00000000 C 1.22631396 -0.72826143 0.00000000 C -1.22631396 -0.72826143 0.00000000 C -2.46727461 1.40748543 0.00000000 H -2.46699181 -2.49565427 0.00000000 H 0.00000000 -2.49611300 0.00000000 C -3.67819339 0.72738303 0.00000000 H -2.46699181 2.49565427 0.00000000 C -4.94108668 1.41013026 0.00000000 C -3.67819339 -0.72738303 0.00000000 H -4.93892664 -2.49758694 0.00000000 C -2.46727461 -1.40748543 0.00000000 C -6.11726420 0.71641028 0.00000000 H -4.93892664 2.49758694 0.00000000 H -7.06512738 1.24753389 0.00000000 C -6.11726420 -0.71641028 0.00000000 H -7.06512738 -1.24753389 0.00000000 C -4.94108668 -1.41013026 0.00000000 H 2.46699181 2.49565427 0.00000000 C 2.46727461 1.40748543 0.00000000 C 3.67819339 0.72738303 0.00000000 C 3.67819339 -0.72738303 0.00000000 H 2.46699181 -2.49565427 0.00000000 C 2.46727461 -1.40748543 0.00000000 H 4.93892664 2.49758694 0.00000000 C 4.94108668 1.41013026 0.00000000 H 7.06512738 1.24753389 0.00000000 C 6.11726420 0.71641028 0.00000000 H 7.06512738 -1.24753389 0.00000000 C 6.11726420 -0.71641028 0.00000000 H 4.93892664 -2.49758694 0.00000000 C 4.94108668 -1.41013026 0.00000000 Hexacene (B3LYP/6-31G*) C 0.00000000 -0.73032155 0.00000000 C -1.23230241 -1.40974934 0.00000000 C -1.23230241 1.40974934 0.00000000 C -2.45434221 -0.72971877 0.00000000 C 0.00000000 0.73032155 0.00000000 C -2.45434221 0.72971877 0.00000000 C -3.69843466 -1.40871887 0.00000000 H -3.69844708 2.49690942 0.00000000 H -1.23241494 2.49781049 0.00000000 C -4.90733509 -0.72844151 0.00000000 H -3.69844708 -2.49690942 0.00000000 C -6.17169388 -1.41104483 0.00000000 C -4.90733509 0.72844151 0.00000000 H -6.16982925 2.49857107 0.00000000 C -3.69843466 1.40871887 0.00000000 C -7.34702281 -0.71710879 0.00000000 H -6.16982925 -2.49857107 0.00000000 H -8.29518612 -1.24790209 0.00000000 C -7.34702281 0.71710879 0.00000000 H -8.29518612 1.24790209 0.00000000 C -6.17169388 1.41104483 0.00000000 H 1.23241494 -2.49781049 0.00000000 C 1.23230241 -1.40974934 0.00000000 C 2.45434221 -0.72971877 0.00000000 C 2.45434221 0.72971877 0.00000000 H 1.23241494 2.49781049 0.00000000 C 1.23230241 1.40974934 0.00000000 H 3.69844708 -2.49690942 0.00000000 C 3.69843466 -1.40871887 0.00000000 C 4.90733509 -0.72844151 0.00000000 C 4.90733509 0.72844151 0.00000000 H 3.69844708 2.49690942 0.00000000 C 3.69843466 1.40871887 0.00000000 H -1.23241494 -2.49781049 0.00000000 H 6.16982925 -2.49857107 0.00000000 C 6.17169388 -1.41104483 0.00000000 H 8.29518612 -1.24790209 0.00000000 C 7.34702281 -0.71710879 0.00000000 H 8.29518612 1.24790209 0.00000000 C 7.34702281 0.71710879 0.00000000 PAH #1 (B3LYP/6-31G*) H 4.64802500 0.00003159 -0.27180981 C 3.56160400 -0.00000212 -0.29656981 H 3.34842900 -0.00007765 1.83913019 C 2.83724500 -0.00003792 0.87902919 C 1.50000300 0.00004174 -1.56671881 C 1.42303100 -0.00002745 0.86610319 C 2.88263400 0.00002919 -1.52937981 C 0.72880900 -0.00000718 -0.38085381 C 0.67974200 -0.00003630 2.09385619 H 3.44636400 0.00008459 -2.45830781 H -1.00579900 -0.00008351 -2.53228681 H 1.00579900 0.00008351 -2.53228681 C -0.67974200 0.00003630 2.09385619 H 1.23224300 -0.00003093 3.03047619 H -1.23224300 0.00003093 3.03047619 C -1.42303100 0.00002745 0.86610319 C -2.83724500 0.00003792 0.87902919 C -0.72880900 0.00000718 -0.38085381 C -3.56160400 0.00000212 -0.29656981 H -3.34842900 0.00007765 1.83913019 H -4.64802500 -0.00003159 -0.27180981 C -2.88263400 -0.00002919 -1.52937981 H -3.44636400 -0.00008459 -2.45830781 C -1.50000300 -0.00004174 -1.56671881 PAH #2 (B3LYP/6-31G*) C 1.42871600 -1.23608800 -0.00000000 C 0.71324300 0.00000000 0.00000000 C -0.68072200 -2.46371100 -0.00000000 C -0.71324300 -0.00000000 -0.00000000 C 0.68072200 -2.46371100 -0.00000000 C -1.42871600 -1.23608800 -0.00000000 C -1.42871600 1.23608800 0.00000000 H 1.23043300 -3.40199600 -0.00000000 H -3.37963300 -2.15011100 -0.00000000 H -1.23043300 -3.40199600 -0.00000000 C -2.83226700 1.21049900 -0.00000000 H -3.37963300 2.15011100 0.00000000 C -3.52310600 -0.00000000 -0.00000000 H -4.60989400 -0.00000000 -0.00000000 C -2.83226700 -1.21049900 -0.00000000 H -1.23043300 3.40199600 0.00000000 C -0.68072200 2.46371100 0.00000000 H 1.23043300 3.40199600 0.00000000 C 0.68072200 2.46371100 0.00000000 C 1.42871600 1.23608800 0.00000000 H 3.37963300 2.15011100 0.00000000 C 2.83226700 1.21049900 0.00000000 H 4.60989400 0.00000000 0.00000000 C 3.52310600 0.00000000 0.00000000 H 3.37963300 -2.15011100 -0.00000000 C 2.83226700 -1.21049900 0.00000000 PAH #3 (B3LYP/6-31G*) H -2.07428557 -4.33438570 0.00000000 C -1.88201880 -3.26494823 0.00000000 H 0.22294560 -3.52556984 0.00000000 C -0.58000319 -2.79804353 0.00000000 C -2.67853791 -0.99445652 0.00000000 C -0.28033882 -1.41698861 0.00000000 C -2.94431361 -2.35204478 0.00000000 C -1.35849552 -0.49069496 0.00000000 C 1.10389952 -0.93140287 0.00000000 H -3.97246719 -2.70351124 0.00000000 H -3.16415671 1.56874582 0.00000000 H -3.51820101 -0.30965089 0.00000000 C 1.36746889 0.46567811 0.00000000 C 0.25441222 1.42172361 0.00000000 C 0.47805379 2.81721811 0.00000000 C -1.08656399 0.95142236 0.00000000 C -0.56489657 3.72592341 0.00000000 H 1.49063234 3.20255592 0.00000000 H -0.35541020 4.79210638 0.00000000 C -1.88647000 3.26224897 0.00000000 H -2.71652010 3.96345880 0.00000000 C -2.13294653 1.90105575 0.00000000 H 4.79078244 0.37096669 0.00000000 C 3.76848319 0.00274260 0.00000000 C 2.71296155 0.89679949 0.00000000 C 3.50894578 -1.37372061 0.00000000 C 2.20053694 -1.82249830 0.00000000 H 4.32734620 -2.08846845 0.00000000 H 2.94080704 1.95597977 0.00000000 H 2.02834915 -2.89224049 0.00000000 PAH #4 (B3LYP/6-31G*) C -1.50494226 -2.05481534 -0.00000000 C -1.87065497 0.37814375 0.00000000 C -0.15370313 -1.87087270 -0.00000000 C -2.40332158 -0.94647502 -0.00000000 C -2.79323292 1.45530275 0.00000000 H 0.48875835 -2.74362207 -0.00000000 H -4.18490827 -2.16375395 -0.00000000 H -1.91972424 -3.06003620 -0.00000000 C -4.15729107 1.23755853 0.00000000 H -2.43502905 2.47854530 0.00000000 H -4.83641440 2.08592644 0.00000000 C -4.67394258 -0.07392129 0.00000000 H -5.74823705 -0.23638734 0.00000000 C -3.80553834 -1.14449899 -0.00000000 C -0.42940779 0.56411116 0.00000000 C 0.42940779 -0.56411116 -0.00000000 C 1.50494226 2.05481534 0.00000000 C 1.87065497 -0.37814375 -0.00000000 C 0.15370313 1.87087270 0.00000000 C 2.40332158 0.94647502 0.00000000 C 2.79323292 -1.45530275 -0.00000000 H -0.48875835 2.74362207 0.00000000 H 4.18490827 2.16375395 0.00000000 H 1.91972424 3.06003620 0.00000000 C 4.15729107 -1.23755853 -0.00000000 H 2.43502905 -2.47854530 -0.00000000 H 4.83641440 -2.08592644 -0.00000000 C 4.67394258 0.07392129 -0.00000000 H 5.74823705 0.23638734 -0.00000000 C 3.80553834 1.14449899 0.00000000 PAH #5 (B3LYP/6-31G*) C 4.101746 0.389586 0.000142 C 2.721424 0.684355 0.000176 C 1.773494 -0.379215 0.000134 C 2.264622 -1.702038 0.000068 C 3.624297 -1.970197 0.000035 C 4.554055 -0.917823 0.000071 C 2.264895 2.051128 0.000254 C 0.943383 2.355058 0.000287 C -0.061981 1.323829 0.000234 C -1.417410 1.649229 0.000251 C -2.420622 0.665928 0.000189 C -2.023836 -0.715838 0.000105 C -3.036401 -1.720104 0.000037 C -4.366241 -1.379633 0.000050 C -4.758041 -0.012127 0.000132 C -3.811297 0.981776 0.000200 C -0.653033 -1.035414 0.000088 H -5.814750 0.241530 0.000139 H -5.127987 -2.154645 -0.000002 H -2.733061 -2.764724 -0.000025 H -4.108984 2.027914 0.000262 H -0.387055 -2.087927 0.000014 H -1.707487 2.698267 0.000312 H 3.013026 2.840327 0.000287 H 0.612875 3.391107 0.000348 H 1.571156 -2.536359 0.000045 H 3.969473 -3.000619 -0.000019 H 5.619822 -1.129418 0.000043 H 4.810466 1.214733 0.000172 C 0.342817 -0.061056 0.000154 PAH #6 (B3LYP/6-31G*) H -0.97746500 -3.38821400 -0.00000000 C -1.47910400 -2.42728600 0.00000000 C -0.73812400 -1.24967300 0.00000000 C -3.57468400 -1.23250000 0.00000000 C -1.43940400 0.00000000 0.00000000 C -2.88530500 -2.42260900 0.00000000 C -2.87386300 0.00000000 0.00000000 C -0.73812400 1.24967300 0.00000000 H -3.42047600 -3.36830500 0.00000000 H -4.66170000 1.21774500 0.00000000 H -4.66170000 -1.21774500 0.00000000 C -1.47910400 2.42728600 0.00000000 H -0.97746500 3.38821400 0.00000000 C -2.88530500 2.42260900 0.00000000 H -3.42047600 3.36830500 0.00000000 C -3.57468400 1.23250000 0.00000000 H 0.97746500 3.38821400 0.00000000 C 1.47910400 2.42728600 -0.00000000 C 0.73812400 1.24967300 -0.00000000 C 3.57468400 1.23250000 -0.00000000 C 1.43940400 -0.00000000 -0.00000000 C 2.88530500 2.42260900 -0.00000000 C 2.87386300 -0.00000000 -0.00000000 C 0.73812400 -1.24967300 -0.00000000 H 3.42047600 3.36830500 -0.00000000 H 4.66170000 -1.21774500 -0.00000000 H 4.66170000 1.21774500 -0.00000000 C 1.47910400 -2.42728600 -0.00000000 H 0.97746500 -3.38821400 -0.00000000 C 2.88530500 -2.42260900 -0.00000000 H 3.42047600 -3.36830500 -0.00000000 C 3.57468400 -1.23250000 -0.00000000 PAH #7 (B3LYP/6-31G*) C 4.07157740 -0.70040712 0.00000000 C 4.07157832 0.70040225 0.00000000 C 2.86903015 1.38450502 0.00000000 C 1.62747804 0.71106107 0.00000000 C 1.62747730 -0.71105978 0.00000000 C 2.86902856 -1.38450680 0.00000000 C 0.35717577 1.44671499 0.00000000 C -0.86867780 0.71811778 0.00000000 C -0.86867749 -0.71811636 0.00000000 C 0.35717590 -1.44671296 0.00000000 C -2.11343364 1.42229652 0.00000000 C -3.34150287 0.67930998 0.00000000 C -3.34150212 -0.67930894 0.00000000 C -2.11343381 -1.42229514 0.00000000 C -2.11676667 2.82688201 0.00000000 H 5.00857472 -1.25051491 0.00000000 H 5.00857598 1.25050855 0.00000000 H 2.89532028 2.46801646 0.00000000 H 2.89531679 -2.46801830 0.00000000 C 0.29741785 2.84729183 0.00000000 C 0.29741639 -2.84728930 0.00000000 H -4.27731271 -1.23287009 0.00000000 C -2.11676899 -2.82687975 0.00000000 C -0.92080538 3.52864612 0.00000000 C -0.92080757 -3.52864285 0.00000000 H -4.27731514 1.23286652 0.00000000 H -3.06709604 3.35512814 0.00000000 H 1.20855424 3.43398025 0.00000000 H 1.20855284 -3.43397755 0.00000000 H -3.06709708 -3.35512807 0.00000000 H -0.92611129 4.61528903 0.00000000 H -0.92611190 -4.61528560 0.00000000 PAH #8 (B3LYP/6-31G*) C 2.66826493 -1.01095165 -0.00000000 C 1.71572459 0.05641261 0.00000000 C 0.85881142 -2.64627134 -0.00000000 C 0.31331313 -0.22357097 -0.00000000 C 2.18711421 -2.36975511 -0.00000000 C -0.12930462 -1.59592146 -0.00000000 C -0.63163649 0.83551949 0.00000000 H 2.91875684 -3.17417187 -0.00000000 H -1.82173579 -2.90555001 -0.00000000 H 0.50800921 -3.67566911 -0.00000000 C -2.04196668 0.53080173 0.00000000 C -3.05404526 1.52745598 0.00000000 C -2.45647761 -0.84243922 -0.00000000 H -4.14085696 -2.19886561 -0.00000000 C -1.48529168 -1.87060782 -0.00000000 C -4.39196458 1.19616078 0.00000000 H -2.77879179 2.57633802 0.00000000 H -5.14187436 1.98261959 0.00000000 C -4.79534348 -0.15913920 -0.00000000 H -5.85240739 -0.41085253 -0.00000000 C -3.84482425 -1.15233528 -0.00000000 H -0.83373507 3.00665848 0.00000000 C -0.13426555 2.17824340 0.00000000 H 1.54937069 3.48315523 0.00000000 C 1.20379979 2.45198163 0.00000000 C 2.17638399 1.40592761 0.00000000 H 4.75624035 -1.52148222 -0.00000000 C 4.03402237 -0.70845909 -0.00000000 H 5.54216144 0.83093809 0.00000000 C 4.47632476 0.61890727 0.00000000 H 3.90755405 2.69459729 0.00000000 C 3.56257915 1.66342144 0.00000000 PAH #9 (B3LYP/6-31G*) H 6.81153273 0.00000000 -0.36523755 C 5.72511184 0.00000000 -0.38478347 H 5.51825268 0.00000000 1.75123995 C 5.00540631 0.00000000 0.79213688 C 3.65924383 0.00000000 -1.65137824 C 3.58981521 0.00000000 0.78065467 C 5.04053158 0.00000000 -1.61612237 C 2.88909316 0.00000000 -0.46206955 C 2.83947933 0.00000000 1.99608499 H 5.60063042 0.00000000 -2.54703069 H 1.19582907 0.00000000 -2.62079404 H 3.16704782 0.00000000 -2.61750356 C 1.47663513 0.00000000 1.99145210 H 3.37893931 0.00000000 2.94017036 H 0.95999957 0.00000000 2.94331675 C 0.72359520 0.00000000 0.77115526 C -0.72359520 0.00000000 0.77115526 C 1.43507401 0.00000000 -0.45825896 C -1.43507401 0.00000000 -0.45825896 C -0.68428474 0.00000000 -1.66538526 H -1.19582907 0.00000000 -2.62079404 C 0.68428474 0.00000000 -1.66538526 C -2.88909316 0.00000000 -0.46206955 C -5.72511184 0.00000000 -0.38478347 C -3.58981521 0.00000000 0.78065467 C -3.65924383 0.00000000 -1.65137824 C -5.04053158 0.00000000 -1.61612237 C -5.00540631 0.00000000 0.79213688 H -3.16704782 0.00000000 -2.61750356 H -5.60063042 0.00000000 -2.54703069 H -5.51825268 0.00000000 1.75123995 H -6.81153273 0.00000000 -0.36523755 H -0.95999957 0.00000000 2.94331675 C -1.47663513 0.00000000 1.99145210 H -3.37893931 0.00000000 2.94017036 C -2.83947933 0.00000000 1.99608499 PAH #10 (B3LYP/6-31G*) H 6.00935567 -2.25199841 -0.01375345 C 5.04305657 -1.75519690 -0.01083878 H 5.87552202 0.22411815 0.02003512 C 4.96773700 -0.37484936 0.00856535 C 2.62571800 -1.88178404 -0.02474590 C 3.72092945 0.28851415 0.01120012 C 3.85890164 -2.51183449 -0.02855468 C 2.51541391 -0.47372535 -0.00272052 C 3.65829234 1.72616066 0.02400558 H 3.90819662 -3.59724960 -0.04607295 H 0.00072047 -1.52183013 0.00719053 H 1.73145543 -2.49557605 -0.04219944 C 2.46943145 2.38111538 0.01809172 H 4.59402384 2.27989039 0.03481329 H 2.43461106 3.46793565 0.02283207 C 1.22476737 1.66145260 0.00665048 C 0.00044425 2.33615171 -0.00074545 C 1.23198910 0.22732119 0.00196757 C -1.22397841 1.66127956 -0.00628472 H -0.00002142 3.42446044 -0.00324513 C -2.46836246 2.38113299 -0.01940902 C -1.23174965 0.22703823 0.00041089 C -2.51553749 -0.47376063 0.00436636 C 0.00004875 -0.43960028 0.00286857 C -3.72058795 0.28880466 -0.01079158 C -2.62678346 -1.88184891 0.02407679 C -3.65747756 1.72651169 -0.02361706 H -4.59294056 2.28081517 -0.03463832 C -4.96772847 -0.37395656 -0.00927128 C -5.04395465 -1.75424978 0.00918619 H -6.01053161 -2.25049194 0.01102248 C -3.86029554 -2.51137358 0.02723486 H -3.90984444 -3.59680293 0.04394479 H -1.73322158 -2.49677813 0.03921838 H -2.43395174 3.46792331 -0.02735745 H -5.87501889 0.22576647 -0.02166279 PAH #11 (B3LYP/6-31G*) C 5.12160985 0.70849033 -0.00499794 C 3.94192318 1.40011626 -0.00772275 C 3.94198852 -1.39930969 0.00625308 C 2.69867306 0.71346324 -0.00340669 C 5.12166101 -0.70771129 0.00218938 C 2.69874129 -0.71269556 0.00350166 C 1.46575079 1.38155693 -0.00519451 H 6.06291392 -1.24042261 0.00430149 H 1.49594998 -2.46019244 0.01057558 H 3.94107134 -2.48204396 0.01152185 C 0.24836594 0.71729585 -0.00102419 H 1.49542168 2.46077603 -0.01032899 C -1.02697263 1.44354298 -0.00022550 C 0.24849826 -0.71695277 0.00321172 C 1.46597126 -1.38098476 0.00630105 C -2.24913161 0.73297661 -0.00040979 C -2.24893381 -0.73351645 -0.00171471 C -1.02655543 -1.44362097 0.00213978 C -1.07021017 2.84953830 0.00216928 C -3.45092114 1.46470283 0.00162040 C -2.26099349 3.54390139 0.00379032 C -3.46627542 2.84286189 0.00348228 H -2.25589660 4.62570902 0.00579360 H -4.40931926 3.37271965 0.00522513 H -4.39700922 0.94725485 0.00249428 H -0.15261748 3.41673907 0.00360695 H 3.94099307 2.48287459 -0.01318952 H 6.06284015 1.24121598 -0.00823524 C -3.46524341 -2.84388433 -0.00633334 C -1.06920742 -2.84962629 0.00286179 C -3.45043757 -1.46571304 -0.00658406 C -2.25969305 -3.54445227 -0.00104076 H -2.25415298 -4.62625475 -0.00055031 H -4.40808690 -3.37409280 -0.01045367 H -4.39671206 -0.94862799 -0.01124454 H -0.15141983 -3.41649465 0.00602484 PAH #12 (B3LYP/6-31G*) H 6.76733103 0.53680814 -0.00083040 C 5.68791708 0.46818850 -0.00054683 H 5.65996472 -1.66918728 -0.00128816 C 5.06941084 -0.76164504 -0.00085235 C 3.53260255 1.54827326 0.00047112 C 3.66625105 -0.87038133 -0.00054479 C 4.90904497 1.63167873 0.00020643 C 2.87134762 0.30584840 -0.00005759 C 3.03297033 -2.15774307 -0.00053326 H 5.38705302 2.60209617 0.00064496 H 0.94737216 2.27492759 -0.00049318 H 2.96014784 2.46397427 0.00127657 C 1.68722475 -2.27949944 -0.00005088 H 3.66324392 -3.03810144 -0.00083921 H 1.22549261 -3.25862988 0.00012527 C 0.83546227 -1.12625413 0.00010299 C -0.55327752 -1.26834850 0.00020841 C 1.41941822 0.17803770 -0.00004351 C -1.41941822 -0.17803770 0.00004351 H -0.94737216 -2.27492759 0.00049318 C -0.83546227 1.12625413 -0.00010299 C 0.55327752 1.26834850 -0.00020841 H -5.38705302 -2.60209617 -0.00064496 C -4.90904497 -1.63167873 -0.00020643 H -2.96014784 -2.46397427 -0.00127657 C -3.53260255 -1.54827326 -0.00047112 C -5.06941084 0.76164504 0.00085235 C -2.87134762 -0.30584840 0.00005759 C -5.68791708 -0.46818850 0.00054683 C -3.66625105 0.87038133 0.00054479 H -6.76733103 -0.53680814 0.00083040 H -3.66324392 3.03810144 0.00083921 H -5.65996472 1.66918728 0.00128816 C -1.68722475 2.27949944 0.00005088 C -3.03297033 2.15774307 0.00053326 H -1.22549261 3.25862988 -0.00012527 PAH #13 (B3LYP/6-31G*) C 3.43328833 -1.07114734 0.00000000 C 3.03457557 0.30095818 0.00000000 C 1.10276578 -1.76184096 0.00000000 C 1.62205239 0.62810018 0.00000000 C 2.43026317 -2.08207718 0.00000000 C 0.65692273 -0.40524986 0.00000000 C 1.17371451 1.99477672 0.00000000 C -0.14616832 2.31901387 0.00000000 H 1.90378694 2.79542897 0.00000000 H -0.45460770 3.36177736 0.00000000 C -1.16357210 1.31049361 0.00000000 C -2.51666455 1.65138156 0.00000000 C -0.76687064 -0.07570972 0.00000000 C -3.52698134 0.67905981 0.00000000 H -2.79452098 2.70362974 0.00000000 C -3.14126555 -0.70687435 0.00000000 C -1.77598368 -1.04108212 0.00000000 H 3.80640507 2.33530072 0.00000000 C 4.06072475 1.28166587 0.00000000 H 6.15570529 1.70633286 0.00000000 C 5.39547020 0.92990375 0.00000000 H 6.83206943 -0.69569216 0.00000000 C 5.77926439 -0.42715196 0.00000000 H 5.08833341 -2.45742196 0.00000000 C 4.80982083 -1.40611244 0.00000000 H 0.37610868 -2.56585028 0.00000000 H 2.74131221 -3.12409611 0.00000000 H -1.52670115 -2.09693611 0.00000000 H -3.87005300 -2.74938965 0.00000000 C -4.16400812 -1.70220425 0.00000000 H -6.25870972 -2.11808456 0.00000000 C -5.48991523 -1.35019552 0.00000000 H -6.92468728 0.28379330 0.00000000 C -5.87013043 0.02166861 0.00000000 H -5.20392132 2.05564184 0.00000000 C -4.91571100 1.00689247 0.00000000 PAH #14 (B3LYP/6-31G*) C 4.542823 0.870436 0.000000 C 3.515416 1.798182 0.000000 C 2.162314 1.380713 0.000000 C 1.875396 -0.023342 0.000000 C 2.949151 -0.970120 0.000000 C 4.265484 -0.505517 0.000000 C 1.084398 2.301063 0.000000 C -0.236422 1.881940 0.000000 C -1.341928 2.808782 0.000000 C -2.629352 2.376925 0.000000 C -2.953373 0.970755 0.000000 C -1.879658 0.023847 0.000000 C -2.166725 -1.380224 0.000000 C -3.519822 -1.797603 0.000000 C -4.547094 -0.869771 0.000000 C -4.269714 0.506207 0.000000 C 2.625058 -2.376244 0.000000 C 1.337719 -2.808247 0.000000 H -3.448686 3.092017 0.000000 H -1.118283 3.872901 0.000000 H 1.306070 3.366338 0.000000 H -3.741244 -2.862125 0.000000 H -5.086494 1.223823 0.000000 H -5.579973 -1.207758 0.000000 H -1.310620 -3.365823 0.000000 H 3.736788 2.862713 0.000000 H 1.114297 -3.872443 0.000000 H 3.444150 -3.091623 0.000000 H 5.082225 -1.223198 0.000000 H 5.575667 1.208489 0.000000 C -0.532279 0.470278 0.000000 C 0.528004 -0.469908 0.000000 C 0.231989 -1.881634 0.000000 C -1.088731 -2.300510 0.000000 PAH #15 (B3LYP/6-31G*) H 4.62082181 1.24499971 0.00000000 C 3.53354282 1.24789392 0.00000000 H 3.38864194 3.37924554 0.00000000 C 2.84738425 2.43621747 0.00000000 C 1.42713636 0.00000000 0.00000000 C 1.42415375 2.46662696 0.00000000 C 2.84813704 0.00000000 0.00000000 C 0.71347847 1.23588337 0.00000000 C 0.68602188 3.68408960 0.00000000 C -0.68602188 3.68408960 0.00000000 H 1.23220095 4.62422827 0.00000000 H -1.23220095 4.62422827 0.00000000 C -1.42415375 2.46662696 0.00000000 C -2.84738425 2.43621747 0.00000000 C -0.71347847 1.23588337 0.00000000 C -3.53354282 1.24789392 0.00000000 H -3.38864194 3.37924554 0.00000000 H -4.62082181 1.24499971 0.00000000 C -2.84813704 0.00000000 0.00000000 C -1.42713636 0.00000000 0.00000000 H 4.62082181 -1.24499971 0.00000000 C 3.53354282 -1.24789392 0.00000000 H 3.38864194 -3.37924554 0.00000000 C 2.84738425 -2.43621747 0.00000000 C 1.42415375 -2.46662696 0.00000000 C 0.71347847 -1.23588337 0.00000000 C -0.71347847 -1.23588337 0.00000000 H 1.23220095 -4.62422827 0.00000000 C 0.68602188 -3.68408960 0.00000000 H -1.23220095 -4.62422827 0.00000000 C -0.68602188 -3.68408960 0.00000000 C -1.42415375 -2.46662696 0.00000000 H -3.38864194 -3.37924554 0.00000000 C -2.84738425 -2.43621747 0.00000000 H -4.62082181 -1.24499971 0.00000000 C -3.53354282 -1.24789392 0.00000000