%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:20 %FLAG TITLE %FORMAT(20a4) 1,4-dichloro-2-phenyl-benzene %FLAG POINTERS %FORMAT(10I8) 22 3 8 15 16 20 35 29 0 0 109 1 15 20 29 5 8 3 4 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 Cl1 Cl2 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -2.23587621E+00 -2.39258799E+00 -1.93156380E+00 -9.74893050E-01 -1.93156380E+00 -2.39258799E+00 -4.57379730E-01 -1.93703049E+00 2.51467740E-01 -2.11014234E+00 -2.18849823E+00 4.95646560E-01 -1.41405048E+00 -1.56711780E+00 2.39623245E+00 2.44543266E+00 2.53472193E+00 2.53472193E+00 2.44543266E+00 2.88459009E+00 2.76432291E+00 2.77890075E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 6 6 17 17 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 1.20100000E+01 1.20100000E+01 3.54500000E+01 3.54500000E+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 1 1 2 2 3 3 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 13 8 5 11 8 7 7 5 4 1 2 2 1 1 1 1 1 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) 4.78400000E+02 3.44300000E+02 4.61800000E+02 3.46500000E+02 3.22800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.39800000E+00 1.49000000E+00 1.72900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.71600000E+01 6.71100000E+01 6.40900000E+01 4.79400000E+01 5.81900000E+01 5.85200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.07816443E+00 2.06524899E+00 2.11411823E+00 2.11324556E+00 2.09980652E+00 2.08392402E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.00000000E+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) 3.14159400E+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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 1.63123475E+06 3.24095688E+06 7.62451550E+04 1.54217681E+05 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 9.92485818E+02 1.85348706E+03 1.04660679E+02 1.97211104E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 42 2 3 45 2 6 48 2 12 51 2 15 54 2 21 57 2 27 60 2 30 63 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 3 9 12 3 9 18 4 12 15 1 18 33 3 18 21 3 21 24 1 24 27 1 24 39 5 27 30 1 30 33 1 33 36 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 54 2 0 3 45 2 3 0 42 2 3 6 48 2 6 3 45 2 9 6 48 6 9 12 51 6 12 15 54 2 15 0 42 2 15 12 51 2 18 21 57 6 24 21 57 2 24 27 60 2 27 30 63 2 30 27 60 2 33 30 63 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 3 6 9 12 4 6 9 18 5 9 12 15 3 9 18 33 5 9 18 21 5 12 9 18 5 18 33 30 3 18 33 36 7 18 21 24 3 21 18 33 4 21 24 27 1 21 24 39 8 24 27 30 1 27 24 39 8 27 30 33 1 30 33 36 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 12 51 1 0 3 6 48 1 3 0 15 54 1 42 0 3 6 1 6 9 12 51 1 9 6 3 45 1 9 12 15 54 1 9 18 21 57 1 12 9 6 48 1 42 0 15 12 1 15 0 3 45 1 18 9 6 48 1 18 9 12 51 1 18 33 30 63 1 21 24 27 60 1 24 27 30 63 1 27 24 21 57 1 33 18 21 57 1 33 30 27 60 1 36 33 30 63 1 39 24 21 57 1 39 24 27 60 1 42 0 15 54 1 42 0 3 45 1 45 3 6 48 1 51 12 15 54 1 60 27 30 63 1 42 0 -15 -3 3 0 6 -3 -45 3 3 9 -6 -48 3 15 9 -12 -51 3 0 12 -15 -54 3 24 18 -21 -57 3 24 30 -27 -60 3 27 33 -30 -63 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 3 -6 9 1 3 0 15 12 1 3 6 -9 12 1 3 6 9 18 1 15 0 3 6 1 6 9 -12 15 1 6 9 18 33 2 6 9 18 21 2 9 18 33 30 1 9 18 33 36 1 9 18 21 24 1 12 9 18 33 2 12 9 18 21 2 15 12 9 18 1 18 33 30 27 1 18 21 -24 27 1 18 21 24 39 1 21 18 33 30 1 21 18 33 36 1 21 24 -27 30 1 24 21 18 33 1 24 27 -30 33 1 27 30 33 36 1 30 27 24 39 1 6 12 -9 -18 3 21 33 -18 -9 3 21 27 -24 -39 3 30 36 -33 -18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 15 16 17 18 19 3 4 5 6 7 15 16 17 19 4 5 6 7 8 12 15 16 17 18 5 6 7 8 9 11 12 13 16 17 18 19 20 6 7 8 12 15 17 18 19 7 15 16 18 19 8 9 10 11 12 13 14 17 18 20 22 9 10 11 12 13 14 20 21 10 11 12 14 20 21 22 11 12 13 14 20 21 22 12 13 14 21 22 13 20 21 22 22 20 21 16 19 17 0 19 0 0 22 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 cp ca ca cp ca ca ca ca ca cl cl 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 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 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 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 1.70000000E+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 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-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