%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:29 %FLAG TITLE %FORMAT(20a4) 1-ethyl-4-methyl-benzene %FLAG POINTERS %FORMAT(10I8) 21 4 12 9 25 11 37 14 0 0 103 1 9 11 14 5 7 5 4 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.61996247E+00 -6.92447400E-01 -1.48511745E+00 -2.26320966E+00 -2.34521001E+00 -1.47053961E+00 -2.34521001E+00 -2.26320966E+00 -9.67604130E-01 6.52358340E-01 6.52358340E-01 6.52358340E-01 8.25470190E-01 8.25470190E-01 2.37436569E+00 2.36889900E+00 2.36889900E+00 2.37436569E+00 7.87203360E-01 7.87203360E-01 7.87203360E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 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 1.00800000E+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 2 2 2 2 2 2 1 3 3 3 3 3 4 4 4 4 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 12 14 10 10 10 8 6 5 4 3 2 1 1 1 1 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.23500000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.51300000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32500000E+01 4.63700000E+01 6.38400000E+01 4.69600000E+01 6.71800000E+01 4.84600000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.95634040E+00 1.92073567E+00 2.10539158E+00 1.92248100E+00 2.09387240E+00 2.09457053E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 3.62500000E+00 1.55555556E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 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 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) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.71708117E+04 8.61541883E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 6.55825601E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 1.26919150E+02 1.12529845E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 3 36 2 3 39 2 9 42 5 12 45 5 18 48 5 21 51 5 24 54 2 24 57 2 24 60 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 21 4 6 9 4 9 12 4 12 15 4 15 18 4 15 24 3 18 21 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 0 3 39 2 3 0 27 2 3 0 30 2 3 0 33 2 6 3 36 4 6 3 39 4 6 21 51 6 6 9 42 6 9 12 45 6 12 9 42 6 15 12 45 6 15 18 48 6 15 24 54 4 15 24 57 4 15 24 60 4 18 21 51 6 21 18 48 6 27 0 30 7 27 0 33 7 30 0 33 7 36 3 39 7 54 24 57 7 54 24 60 7 57 24 60 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 21 3 3 6 9 3 6 21 18 5 6 9 12 5 9 6 21 5 9 12 15 5 12 15 18 5 12 15 24 3 15 18 21 5 18 15 24 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 21 51 2 3 6 9 42 2 27 0 3 6 3 30 0 3 6 3 33 0 3 6 3 6 21 18 48 2 6 9 12 45 2 9 6 3 36 1 9 6 3 39 1 9 6 21 51 2 12 15 18 48 2 12 15 24 54 1 12 15 24 57 1 12 15 24 60 1 15 12 9 42 2 15 18 21 51 2 18 15 12 45 2 18 15 24 54 1 18 15 24 57 1 18 15 24 60 1 21 6 3 36 1 21 6 3 39 1 21 6 9 42 2 24 15 12 45 2 24 15 18 48 2 27 0 3 36 4 27 0 3 39 4 30 0 3 36 4 30 0 3 39 4 33 0 3 36 4 33 0 3 39 4 42 9 12 45 2 48 18 21 51 2 6 12 -9 -42 5 9 15 -12 -45 5 15 21 -18 -48 5 6 18 -21 -51 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 21 1 0 3 6 9 1 3 6 21 18 2 3 6 9 12 2 6 21 18 15 2 6 9 -12 15 2 9 6 21 18 2 9 12 -15 18 2 9 12 15 24 2 12 9 6 21 2 12 15 -18 21 2 21 18 15 24 2 9 21 -6 -3 5 24 12 -15 -18 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 8 10 11 12 13 14 3 4 5 7 8 10 11 12 13 14 15 18 4 5 6 7 8 10 11 12 13 14 15 16 17 18 5 6 7 8 9 13 14 15 16 18 6 7 8 9 15 16 17 19 20 21 7 8 9 15 16 17 18 19 20 21 8 9 16 17 18 19 20 21 9 13 14 15 17 18 16 17 19 20 21 11 12 13 14 12 13 14 13 14 14 0 16 0 18 0 20 21 21 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 ca ca ca ca ca ca c3 hc hc hc hc hc ha ha ha ha hc hc hc %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 %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 %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 %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 1.30000000E+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 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