%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:43 %FLAG TITLE %FORMAT(20a4) 1-phenylvinylbenzene %FLAG POINTERS %FORMAT(10I8) 26 2 12 15 23 19 47 27 0 0 126 1 15 19 27 5 7 4 4 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -3.62988216E+00 -3.02490180E-01 -9.63959670E-01 -2.11560903E+00 -2.40352137E+00 -2.32880994E+00 -2.40352137E+00 -2.11560903E+00 -9.63959670E-01 -2.11560903E+00 -2.40352137E+00 -2.32880994E+00 -2.40352137E+00 -2.11560903E+00 2.17392039E+00 2.17392039E+00 2.47641057E+00 2.39441022E+00 2.38529907E+00 2.39441022E+00 2.47641057E+00 2.47641057E+00 2.39441022E+00 2.38529907E+00 2.39441022E+00 2.47641057E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 16 14 9 7 7 5 5 11 8 7 7 5 4 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.60500000E+02 3.44300000E+02 3.66000000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.33900000E+00 1.08700000E+00 1.47200000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.51600000E+01 4.95700000E+01 6.48800000E+01 6.39400000E+01 6.71800000E+01 4.84600000E+01 3.80200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14815216E+00 2.11516543E+00 2.10591518E+00 2.05215901E+00 2.09387240E+00 2.09457053E+00 2.05338075E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 7.00000000E-01 3.62500000E+00 6.65000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.62451550E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04660679E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 42 2 0 45 2 9 48 5 12 51 5 15 54 5 18 57 5 21 60 5 27 63 5 30 66 5 33 69 5 36 72 5 39 75 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 3 24 3 6 21 4 6 9 4 9 12 4 12 15 4 15 18 4 18 21 4 24 39 4 24 27 4 27 30 4 30 33 4 33 36 4 36 39 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 42 2 3 0 45 2 6 21 60 6 6 9 48 6 9 12 51 6 12 9 48 6 12 15 54 6 15 12 51 6 15 18 57 6 18 15 54 6 18 21 60 6 21 18 57 6 24 39 75 6 24 27 63 6 27 30 66 6 30 27 63 6 30 33 69 6 33 30 66 6 33 36 72 6 36 33 69 6 36 39 75 6 39 36 72 6 42 0 45 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 24 1 3 6 21 3 3 6 9 3 3 24 39 3 3 24 27 3 6 3 24 4 6 21 18 5 6 9 12 5 9 6 21 5 9 12 15 5 12 15 18 5 15 18 21 5 24 39 36 5 24 27 30 5 27 24 39 5 27 30 33 5 30 33 36 5 33 36 39 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 21 60 2 3 6 9 48 2 3 24 39 75 2 3 24 27 63 2 42 0 3 6 3 45 0 3 6 3 6 21 18 57 2 6 9 12 51 2 9 6 21 60 2 9 12 15 54 2 12 15 18 57 2 15 12 9 48 2 15 18 21 60 2 18 15 12 51 2 21 6 9 48 2 21 18 15 54 2 42 0 3 24 3 45 0 3 24 3 24 39 36 72 2 24 27 30 66 2 27 24 39 75 2 27 30 33 69 2 30 33 36 72 2 33 30 27 63 2 33 36 39 75 2 36 33 30 66 2 39 24 27 63 2 39 36 33 69 2 48 9 12 51 2 51 12 15 54 2 54 15 18 57 2 57 18 21 60 2 63 27 30 66 2 66 30 33 69 2 69 33 36 72 2 72 36 39 75 2 45 0 -42 -3 4 6 12 -9 -48 4 9 15 -12 -51 4 12 18 -15 -54 4 15 21 -18 -57 4 6 18 -21 -60 4 24 30 -27 -63 4 27 33 -30 -66 4 30 36 -33 -69 4 33 39 -36 -72 4 24 36 -39 -75 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 21 1 0 3 6 9 1 0 3 24 39 1 0 3 24 27 1 3 6 21 18 2 3 6 9 12 2 3 24 39 36 2 3 24 27 30 2 6 3 24 39 1 6 3 24 27 1 6 21 18 15 2 6 9 -12 15 2 9 6 3 24 1 9 6 21 18 2 9 12 -15 18 2 12 9 6 21 2 12 15 -18 21 2 21 6 3 24 1 24 39 36 33 2 24 27 -30 33 2 27 24 39 36 2 27 30 -33 36 2 30 27 24 39 2 30 33 -36 39 2 0 6 -3 -24 4 9 21 -6 -3 4 27 39 -24 -3 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 8 9 10 14 15 16 3 4 5 7 8 9 10 11 13 14 15 16 17 21 22 26 4 5 6 7 8 9 10 14 15 16 17 18 20 21 5 6 7 8 9 17 18 19 21 6 7 8 17 18 19 20 7 8 17 18 19 20 21 8 18 19 20 21 9 17 19 20 21 10 11 12 13 14 15 16 22 23 25 26 11 12 13 14 22 23 24 26 12 13 14 22 23 24 25 13 14 22 23 24 25 26 14 23 24 25 26 22 24 25 26 16 0 18 19 20 21 0 23 24 25 26 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c2 ce ca ca ca ca ca ca ca ca ca ca ca ca ha ha ha ha ha ha ha ha ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0