%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:32 %FLAG TITLE %FORMAT(20a4) butylbenzene %FLAG POINTERS %FORMAT(10I8) 24 4 14 10 31 11 50 15 0 0 122 1 10 11 15 5 8 9 4 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.67645160E+00 -1.47236184E+00 -1.40129487E+00 -6.61469490E-01 -1.39400595E+00 -2.32880994E+00 -2.34338778E+00 -2.41445475E+00 -2.34338778E+00 -2.32880994E+00 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.88802940E-01 6.88802940E-01 7.98136740E-01 7.98136740E-01 8.54625870E-01 8.54625870E-01 2.37072123E+00 2.36161008E+00 2.37801015E+00 2.36161008E+00 2.37072123E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 1 1 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 1.00800000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 13 13 13 10 7 7 5 6 4 3 2 3 2 3 2 1 1 1 1 1 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) 6.32100000E+01 4.63700000E+01 6.32500000E+01 6.38400000E+01 4.69600000E+01 6.71800000E+01 4.84600000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.95634040E+00 2.10539158E+00 1.92248100E+00 2.09387240E+00 2.09457053E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 0.00000000E+00 3.62500000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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 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 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 30 2 0 33 2 0 36 2 3 39 2 3 42 2 6 45 2 6 48 2 9 51 2 9 54 2 15 57 5 18 60 5 21 63 5 24 66 5 27 69 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 3 12 27 4 12 15 4 15 18 4 18 21 4 21 24 4 24 27 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 39 2 0 3 42 2 3 0 30 2 3 0 33 2 3 0 36 2 3 6 45 2 3 6 48 2 6 3 39 2 6 3 42 2 6 9 51 2 6 9 54 2 9 6 45 2 9 6 48 2 12 9 51 5 12 9 54 5 12 27 69 7 12 15 57 7 15 18 60 7 18 15 57 7 18 21 63 7 21 18 60 7 21 24 66 7 24 21 63 7 24 27 69 7 27 24 66 7 30 0 33 8 30 0 36 8 33 0 36 8 39 3 42 8 45 6 48 8 51 9 54 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 3 9 12 27 4 9 12 15 4 12 27 24 6 12 15 18 6 15 12 27 6 15 18 21 6 18 21 24 6 21 24 27 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 45 4 0 3 6 48 4 3 6 9 51 4 3 6 9 54 4 30 0 3 6 4 33 0 3 6 4 36 0 3 6 4 9 6 3 39 4 9 6 3 42 4 9 12 27 69 7 9 12 15 57 7 12 9 6 45 5 12 9 6 48 5 12 27 24 66 7 12 15 18 60 7 15 12 9 51 6 15 12 9 54 6 15 12 27 69 7 15 18 21 63 7 18 21 24 66 7 21 18 15 57 7 21 24 27 69 7 24 21 18 60 7 27 12 9 51 6 27 12 9 54 6 27 12 15 57 7 27 24 21 63 7 30 0 3 39 8 30 0 3 42 8 33 0 3 39 8 33 0 3 42 8 36 0 3 39 8 36 0 3 42 8 39 3 6 45 8 39 3 6 48 8 42 3 6 45 8 42 3 6 48 8 45 6 9 51 8 45 6 9 54 8 48 6 9 51 8 48 6 9 54 8 57 15 18 60 7 60 18 21 63 7 63 21 24 66 7 66 24 27 69 7 12 18 -15 -57 9 15 21 -18 -60 9 18 24 -21 -63 9 21 27 -24 -66 9 12 24 -27 -69 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 6 9 12 5 6 9 12 27 6 6 9 12 15 6 9 12 27 24 7 9 12 15 18 7 12 27 24 21 7 12 15 -18 21 7 15 12 27 24 7 15 18 -21 24 7 18 15 12 27 7 18 21 -24 27 7 15 27 -12 -9 9 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 11 12 13 14 15 16 17 3 4 5 11 12 13 14 15 16 17 18 19 4 5 6 10 11 12 13 14 15 16 17 18 19 5 6 7 9 10 14 15 16 17 18 19 20 24 6 7 8 9 10 16 17 18 19 20 21 23 24 7 8 9 10 18 19 20 21 22 24 8 9 10 20 21 22 23 9 10 20 21 22 23 24 10 21 22 23 24 18 19 20 22 23 24 12 13 14 15 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 0 21 22 23 24 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 c3 c3 ca ca ca ca ca ca hc hc hc hc hc hc hc hc hc 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 %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 %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 %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 1.30000000E+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 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 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 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0