%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:55 %FLAG TITLE %FORMAT(20a4) naphthalene %FLAG POINTERS %FORMAT(10I8) 18 2 8 11 16 14 34 20 0 0 90 1 11 14 20 2 2 2 2 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -2.32698771E+00 -2.32516548E+00 -2.14476471E+00 -6.72402870E-01 -2.14476471E+00 -2.32516548E+00 -2.32516548E+00 -2.14476471E+00 -6.72402870E-01 -2.14476471E+00 2.40169914E+00 2.40169914E+00 2.40352137E+00 2.40352137E+00 2.40169914E+00 2.40169914E+00 2.40352137E+00 2.40352137E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 12 9 7 7 6 7 4 2 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.62451550E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04660679E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 3 33 2 6 36 2 12 39 2 15 42 2 18 45 2 21 48 2 27 51 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 1 0 3 1 3 6 1 6 9 1 9 24 1 9 12 1 12 15 1 15 18 1 18 21 1 21 24 1 24 27 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 27 51 2 0 3 33 2 3 0 30 2 3 6 36 2 6 3 33 2 9 6 36 2 9 12 39 2 12 15 42 2 15 12 39 2 15 18 45 2 18 15 42 2 18 21 48 2 21 18 45 2 24 21 48 2 24 27 51 2 27 0 30 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 24 1 0 3 6 1 3 0 27 1 3 6 9 1 6 9 24 1 6 9 12 1 9 24 21 1 9 24 27 1 9 12 15 1 12 9 24 1 12 15 18 1 15 18 21 1 18 21 24 1 21 24 27 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 36 1 3 0 27 51 1 30 0 3 6 1 6 9 12 39 1 9 6 3 33 1 9 24 21 48 1 9 24 27 51 1 9 12 15 42 1 12 9 6 36 1 12 15 18 45 1 15 18 21 48 1 18 15 12 39 1 21 18 15 42 1 21 24 27 51 1 24 9 6 36 1 24 9 12 39 1 24 21 18 45 1 30 0 27 24 1 27 0 3 33 1 27 24 21 48 1 30 0 27 51 1 30 0 3 33 1 33 3 6 36 1 39 12 15 42 1 42 15 18 45 1 45 18 21 48 1 30 0 -27 -3 2 0 6 -3 -33 2 3 9 -6 -36 2 9 15 -12 -39 2 12 18 -15 -42 2 15 21 -18 -45 2 18 24 -21 -48 2 0 24 -27 -51 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 24 9 1 0 27 24 21 1 0 3 -6 9 1 3 0 27 24 1 3 6 -9 24 1 3 6 9 12 1 27 0 3 6 1 6 9 24 21 1 6 9 -24 27 1 6 9 12 15 1 9 24 21 18 1 9 12 -15 18 1 12 9 24 21 1 12 9 24 27 1 12 15 -18 21 1 15 12 9 24 1 15 18 -21 24 1 18 21 24 27 1 6 12 -9 -24 2 9 21 -24 -27 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 8 9 10 11 12 13 18 3 4 5 9 10 11 12 13 18 4 5 6 8 9 10 11 12 13 14 5 6 7 8 9 10 12 13 14 15 17 18 6 7 8 9 10 13 14 15 16 7 8 9 14 15 16 17 8 9 10 14 15 16 17 9 10 15 16 17 18 10 11 13 14 16 17 18 11 12 17 18 12 18 13 0 15 16 17 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) ca ca ca ca ca ca ca ca ca ca ha ha ha ha ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA 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 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0