%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:47:44 %FLAG TITLE %FORMAT(20a4) 124_trichlorobenzene %FLAG POINTERS %FORMAT(10I8) 12 3 3 9 6 12 14 16 0 0 53 1 9 12 16 3 3 2 3 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 Cl1 Cl2 Cl3 H1 H2 H3 %FLAG CHARGE %FORMAT(5E16.8) -2.13200910E+00 -1.99351962E+00 -2.08645335E+00 4.13646210E-01 2.80623420E-01 4.46446350E-01 -1.41769494E+00 -1.13160483E+00 -1.09880469E+00 2.84085657E+00 2.85543441E+00 3.02307957E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 7 6 5 2 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 3.22800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.72900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 5.84000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09265067E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 1.63123475E+06 3.24095688E+06 7.62451550E+04 1.54217681E+05 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 9.92485818E+02 1.85348706E+03 1.04660679E+02 1.97211104E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 9 1 3 12 1 6 9 1 6 15 1 9 18 3 12 15 1 12 21 3 15 24 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 3 0 27 2 9 0 27 2 9 6 33 2 12 3 30 2 15 6 33 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 9 6 1 0 9 18 3 3 0 9 1 3 12 15 1 3 12 21 3 6 9 18 3 6 15 12 1 6 15 24 3 9 6 15 1 12 15 24 3 15 12 21 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 6 33 1 27 0 9 6 1 9 0 3 30 1 27 0 3 12 1 12 15 6 33 1 15 12 3 30 1 27 0 9 18 1 18 9 6 33 1 21 12 3 30 1 24 15 6 33 1 27 0 3 30 1 27 0 -9 -3 2 0 12 -3 -30 2 9 15 -6 -33 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 15 1 0 3 12 21 1 0 9 -6 15 1 3 0 9 6 1 3 0 9 18 1 3 12 -15 6 1 3 12 15 24 1 6 15 12 21 1 9 0 3 12 1 9 6 -15 12 1 9 6 15 24 1 15 6 9 18 1 21 12 15 24 1 0 6 -9 -18 2 3 15 -12 -21 2 6 12 -15 -24 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 10 11 12 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 12 5 6 7 9 10 11 12 6 8 9 10 11 12 7 8 9 11 12 10 12 9 11 12 11 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca cl cl cl ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 %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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01