%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:47:09 %FLAG TITLE %FORMAT(20a4) 111_trifluoropropan_2_ol %FLAG POINTERS %FORMAT(10I8) 12 6 5 6 10 9 17 6 0 0 52 1 6 9 6 6 9 5 6 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 O1 F1 F2 F3 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -2.53836639E+00 2.29236534E+00 1.08768909E+01 -1.04104000E+01 -4.43348559E+00 -4.43348559E+00 -4.43348559E+00 1.14071598E+00 1.14071598E+00 1.14071598E+00 2.06640882E+00 7.58958795E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 3 3 3 4 4 4 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 10 9 8 3 2 1 3 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.14100000E+02 3.35900000E+02 3.63800000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.42600000E+00 1.09300000E+00 1.34400000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 6.77000000E+01 4.64000000E+01 4.64000000E+01 6.62000000E+01 4.71000000E+01 5.10000000E+01 7.13000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.90991462E+00 1.92108473E+00 1.92073567E+00 1.90956555E+00 1.88774893E+00 1.91776860E+00 1.87029563E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 2.50000000E-01 1.60000000E-01 1.90000000E-01 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 7.91544157E+05 5.81803229E+05 4.68919175E+05 3.46452061E+05 2.06132451E+05 9.71708117E+04 6.82786631E+04 4.09569055E+04 7.51607703E+03 6.78771368E+04 4.66922514E+04 2.81053481E+04 4.98586848E+03 3.25969625E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.93079947E+02 6.99746810E+02 3.91440521E+02 3.96228274E+02 2.24268406E+02 1.26919150E+02 1.25287818E+02 7.12034334E+01 2.17257828E+01 1.06076943E+02 1.03606917E+02 5.89836782E+01 1.76949863E+01 1.43076527E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 4 9 33 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 3 6 12 5 6 15 5 6 18 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 3 3 0 21 4 3 0 24 4 3 0 27 4 3 9 33 6 6 3 30 3 9 3 30 7 21 0 24 9 21 0 27 9 24 0 27 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 6 12 5 3 6 15 5 3 6 18 5 6 3 9 2 12 6 15 8 12 6 18 8 15 6 18 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 33 2 0 3 -9 33 3 21 0 3 6 3 24 0 3 6 3 27 0 3 6 3 6 3 9 33 2 6 3 -9 33 3 21 0 3 9 2 24 0 3 9 2 27 0 3 9 2 12 6 3 30 4 15 6 3 30 4 18 6 3 30 4 21 0 3 30 1 24 0 3 30 1 27 0 3 30 1 30 3 9 33 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 12 1 0 3 6 15 1 0 3 6 18 1 9 3 6 12 1 9 3 6 15 1 9 3 6 18 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 3 4 5 6 7 8 9 10 11 12 4 5 6 7 8 9 10 11 12 5 6 7 8 9 10 11 12 6 7 11 7 11 11 9 10 11 10 11 11 12 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 oh f f f hc hc hc h1 ho %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 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01