%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:04 %FLAG TITLE %FORMAT(20a4) (2S)-1,1,1-trifluoropropan-2-ol %FLAG POINTERS %FORMAT(10I8) 12 6 5 6 10 9 23 6 0 0 53 1 6 9 6 6 9 6 6 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 H1 C3 F1 F2 F3 O1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -2.57298876E+00 2.02267530E+00 1.31018337E+00 1.15620493E+01 -4.24032921E+00 -4.24032921E+00 -4.24032921E+00 -1.06491121E+01 1.13889375E+00 1.13889375E+00 1.13889375E+00 7.62967701E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 1 6 9 9 9 8 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 1 3 3 3 4 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 10 9 8 3 2 1 4 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.35900000E+02 3.14100000E+02 3.63800000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.09300000E+00 1.42600000E+00 1.34400000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.63600000E+01 6.32100000E+01 6.77200000E+01 4.63700000E+01 6.62200000E+01 4.70900000E+01 5.09700000E+01 7.12600000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92108473E+00 1.93085858E+00 1.90991462E+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 0.00000000E+00 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+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 0.00000000E+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 %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 %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 6.78771368E+04 3.25969625E+03 4.68919175E+05 2.81053481E+04 2.06132451E+05 7.91544157E+05 4.66922514E+04 3.46452061E+05 5.81803229E+05 9.71708117E+04 4.98586848E+03 4.09569055E+04 6.82786631E+04 7.51607703E+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 1.06076943E+02 1.43076527E+01 3.91440521E+02 5.89836782E+01 2.24268406E+02 6.93079947E+02 1.03606917E+02 3.96228274E+02 6.99746810E+02 1.26919150E+02 1.76949863E+01 7.12034334E+01 1.25287818E+02 2.17257828E+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 24 2 0 27 2 0 30 2 3 6 3 21 33 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 9 1 3 21 4 9 12 5 9 15 5 9 18 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 0 24 4 3 0 27 4 3 0 30 4 3 21 33 6 6 3 9 1 6 3 21 7 24 0 27 9 24 0 30 9 27 0 30 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 2 0 3 21 3 3 9 12 5 3 9 15 5 3 9 18 5 9 3 21 3 12 9 15 8 12 9 18 8 15 9 18 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 21 33 2 0 3 -21 33 3 24 0 3 6 1 27 0 3 6 1 30 0 3 6 1 6 3 9 12 4 6 3 -9 12 5 6 3 9 15 4 6 3 -9 15 5 6 3 9 18 4 6 3 -9 18 5 6 3 21 33 6 24 0 3 9 3 27 0 3 9 3 30 0 3 9 3 9 3 21 33 2 9 3 -21 33 3 24 0 3 21 2 24 0 -3 21 5 27 0 3 21 2 27 0 -3 21 5 30 0 3 21 2 30 0 -3 21 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 1 0 3 9 15 1 0 3 9 18 1 12 9 3 21 1 15 9 3 21 1 18 9 3 21 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 8 7 8 8 9 10 11 12 10 11 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) c3 c3 h1 c3 f f f oh hc hc hc 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 RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.30000000E+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 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-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 %FLAG IPOL %FORMAT(1I8) 0