pyrene (D2h RHF/6-31G** structure) in PYRENE02 (cryst. struct.) 2 26 26 1 CAR1 -6.615739 0.000000 0.000000 2 CARa 2.688476 -2.309989 0.000000 3 CARb 1.265503 -4.643900 0.000000 4 CARc -1.265503 -4.643900 0.000000 5 CARd -2.688476 -2.309989 0.000000 6 CARe -5.318119 -2.271274 0.000000 7 CARf -1.353904 0.000000 0.000000 8 CARg 1.353904 0.000000 0.000000 9 CAR2 -5.318119 2.271274 0.000000 10 CAR3 -2.688476 2.309989 0.000000 11 CAR4 -1.265503 4.643900 0.000000 12 CAR5 1.265503 4.643900 0.000000 13 CAR6 2.688476 2.309989 0.000000 14 CAR7 5.318119 2.271274 0.000000 15 CAR8 6.615739 0.000000 0.000000 16 CAR9 5.318119 -2.271274 0.000000 17 HYD1 -8.649170 0.000000 0.000000 18 HYDb 2.294913 -6.398497 0.000000 19 HYDc -2.294913 -6.398497 0.000000 20 HYDe -6.344427 -4.027802 0.000000 21 HYD2 -6.344427 4.027802 0.000000 22 HYD4 -2.294913 6.398497 0.000000 23 HYD5 2.294913 6.398497 0.000000 24 HYD7 6.344427 4.027802 0.000000 25 HYD8 8.649170 0.000000 0.000000 26 HYD9 6.344427 -4.027802 0.000000 27 CAI1 -6.615739 0.000000 0.000000 28 CAIa 2.688476 -2.309989 0.000000 29 CAIb 1.265503 -4.643900 0.000000 30 CAIc -1.265503 -4.643900 0.000000 31 CAId -2.688476 -2.309989 0.000000 32 CAIe -5.318119 -2.271274 0.000000 33 CAIf -1.353904 0.000000 0.000000 34 CAIg 1.353904 0.000000 0.000000 35 CAI2 -5.318119 2.271274 0.000000 36 CAI3 -2.688476 2.309989 0.000000 37 CAI4 -1.265503 4.643900 0.000000 38 CAI5 1.265503 4.643900 0.000000 39 CAI6 2.688476 2.309989 0.000000 40 CAI7 5.318119 2.271274 0.000000 41 CAI8 6.615739 0.000000 0.000000 42 CAI9 5.318119 -2.271274 0.000000 43 HYI1 -8.649170 0.000000 0.000000 44 HYIb 2.294913 -6.398497 0.000000 45 HYIc -2.294913 -6.398497 0.000000 46 HYIe -6.344427 -4.027802 0.000000 47 HYI2 -6.344427 4.027802 0.000000 48 HYI4 -2.294913 6.398497 0.000000 49 HYI5 2.294913 6.398497 0.000000 50 HYI7 6.344427 4.027802 0.000000 51 HYI8 8.649170 0.000000 0.000000 52 HYI9 6.344427 -4.027802 0.000000