%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:47 %FLAG TITLE %FORMAT(20a4) 1,1,2,3,3,3-hexafluoroprop-1-en %FLAG POINTERS %FORMAT(10I8) 9 3 0 8 0 12 0 12 0 0 31 1 8 12 12 4 6 3 3 0 0 0 0 0 0 0 0 0 9 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 F1 F2 C3 F3 F4 F5 F6 %FLAG CHARGE %FORMAT(5E16.8) -1.00587096E+00 6.90989616E+00 -2.34338778E+00 -2.34338778E+00 1.26480984E+01 -3.93601680E+00 -3.93601680E+00 -3.93601680E+00 -2.05729767E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 9 9 6 9 9 9 9 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 3 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 7 3 2 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.89700000E+02 3.28300000E+02 3.68700000E+02 3.63800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.32400000E+00 1.50800000E+00 1.34000000E+00 1.34400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.81100000E+01 6.65200000E+01 6.43300000E+01 7.06700000E+01 6.37100000E+01 7.12600000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14535964E+00 1.93661817E+00 2.15408629E+00 1.91288168E+00 2.01288909E+00 1.87029563E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 6.65000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+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) 8.19971662E+05 4.15756030E+05 2.06132451E+05 9.24822270E+05 4.68919175E+05 1.04308023E+06 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 3.47061425E+02 2.24268406E+02 5.99015525E+02 3.91440521E+02 6.75612247E+02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 12 2 0 24 3 3 6 3 3 9 3 12 15 4 12 18 4 12 21 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 0 12 15 2 0 12 18 2 0 12 21 2 3 0 12 3 3 0 24 1 6 3 9 4 12 0 24 5 15 12 18 6 15 12 21 6 18 12 21 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 3 0 12 15 1 3 0 12 18 1 3 0 12 21 1 12 0 3 6 2 24 0 3 6 2 12 0 3 9 2 24 0 3 9 2 24 0 12 15 1 24 0 12 18 1 24 0 12 21 1 24 0 -12 -3 3 0 6 -3 -9 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 3 4 5 6 7 8 9 4 5 9 5 9 6 7 8 9 7 8 9 8 9 9 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c2 c2 f f c3 f f f f %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 %FLAG IPOL %FORMAT(1I8) 0