%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:47:13 %FLAG TITLE %FORMAT(20a4) 1122_tetrachloroethane %FLAG POINTERS %FORMAT(10I8) 8 3 2 5 6 6 5 6 0 0 29 1 5 6 6 3 4 2 3 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 Cl1 Cl2 Cl3 Cl4 H1 H2 %FLAG CHARGE %FORMAT(5E16.8) 2.28872088E+00 2.28872088E+00 -2.18667600E+00 -2.18667600E+00 -2.18667600E+00 -2.18667600E+00 2.08645335E+00 2.08645335E+00 %FLAG MASS %FORMAT(5E16.8) 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 2 2 2 2 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 5 4 3 2 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) 3.03100000E+02 2.79000000E+02 3.26400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.78600000E+00 1.10000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.78000000E+01 4.60000000E+01 5.42000000E+01 1.87390000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92562259E+00 1.94761375E+00 1.93783990E+00 1.92178286E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.50000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 1.83982239E+06 3.24095688E+06 4.68930885E+04 8.47352633E+04 1.32801250E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.11939599E+03 1.85348706E+03 8.81685417E+01 1.47859240E+02 9.13231543E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 3 3 21 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 0 9 2 3 12 2 3 15 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 2 3 0 18 2 6 0 18 4 9 0 18 4 12 3 21 4 15 3 21 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 3 15 1 3 0 6 1 3 0 9 1 6 0 9 3 12 3 15 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 6 0 3 21 2 9 0 3 21 2 18 0 3 12 2 18 0 3 15 2 18 0 3 21 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 6 0 3 12 1 6 0 3 15 1 9 0 3 12 1 9 0 -3 12 2 9 0 3 15 1 9 0 -3 15 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 6 7 8 4 5 6 7 8 5 6 7 8 6 7 8 7 8 8 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 cl cl cl cl h2 h2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01