%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:11 %FLAG TITLE %FORMAT(20a4) chloro(fluoro)methane %FLAG POINTERS %FORMAT(10I8) 5 4 2 2 5 1 0 0 0 0 11 1 2 1 0 3 4 0 4 0 0 0 0 0 0 0 0 0 5 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 F1 Cl1 H1 H2 %FLAG CHARGE %FORMAT(5E16.8) 4.94917668E+00 -3.89592774E+00 -3.74103819E+00 1.34298351E+00 1.34298351E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 9 17 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.90000000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.63800000E+02 2.79000000E+02 3.26400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.34400000E+00 1.78600000E+00 1.10000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.91500000E+01 5.13600000E+01 4.04400000E+01 3.90000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90275877E+00 1.89211225E+00 1.86994656E+00 1.90572583E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 4.68919175E+05 2.06132451E+05 1.83982239E+06 8.31554535E+05 3.24095688E+06 4.68930885E+04 1.90525121E+04 8.47352633E+04 1.32801250E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 3.91440521E+02 2.24268406E+02 1.11939599E+03 6.50308291E+02 1.85348706E+03 8.81685417E+01 4.85638927E+01 1.47859240E+02 9.13231543E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 9 3 0 12 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 9 2 3 0 12 2 6 0 9 3 6 0 12 3 9 0 12 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 3 0 6 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 3 4 5 4 5 5 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 f cl h2 h2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.80000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0