%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:47:35 %FLAG TITLE %FORMAT(20a4) 1235_tetrachlorobenzene %FLAG POINTERS %FORMAT(10I8) 12 3 2 10 4 14 10 20 0 0 54 1 10 14 20 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 Cl4 H1 H2 %FLAG CHARGE %FORMAT(5E16.8) -2.10649788E+00 -2.10649788E+00 5.39380080E-01 5.61246840E-01 5.61246840E-01 2.56934430E-01 -1.25004978E+00 -9.63959670E-01 -9.63959670E-01 -6.85158480E-01 3.07956870E+00 3.07956870E+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 3.54500000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 2 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 7 6 5 2 2 2 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 5.84000000E+01 4.85000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09265067E+00 2.09457053E+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 30 2 3 33 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 9 1 3 6 1 3 12 1 6 18 3 9 15 1 9 21 3 12 15 1 12 24 3 15 27 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 6 0 30 3 6 3 33 3 9 0 30 3 12 3 33 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 3 1 0 6 18 2 0 9 15 1 0 9 21 2 3 6 18 2 3 12 15 1 3 12 24 2 6 0 9 1 6 3 12 1 9 15 12 1 9 15 27 2 12 15 27 2 15 9 21 2 15 12 24 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 3 33 1 30 0 6 3 1 30 0 9 15 1 15 12 3 33 1 30 0 6 18 1 18 6 3 33 1 30 0 9 21 1 24 12 3 33 1 30 0 -9 -6 2 6 12 -3 -33 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 3 12 1 0 9 -15 12 1 0 9 15 27 1 9 0 6 3 1 3 12 -15 9 1 3 12 15 27 1 6 0 9 15 1 6 0 9 21 1 6 3 -12 15 1 6 3 12 24 1 9 0 6 18 1 9 15 12 24 1 12 3 6 18 1 12 15 9 21 1 21 9 15 27 1 24 12 15 27 1 0 3 -6 -18 2 0 15 -9 -21 2 3 15 -12 -24 2 9 12 -15 -27 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 10 11 12 3 4 5 6 7 9 10 11 12 4 5 6 7 8 9 11 12 5 6 7 8 9 10 11 6 7 8 9 10 12 8 9 10 11 12 11 12 10 11 10 12 0 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 cl 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 1.70000000E+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 8.00000000E-01 8.50000000E-01 8.50000000E-01