%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:31 %FLAG TITLE %FORMAT(20a4) 2,2,5-trimethylhexane %FLAG POINTERS %FORMAT(10I8) 29 2 20 8 43 11 66 18 0 0 159 1 8 11 18 2 3 5 2 0 0 0 0 0 0 0 0 0 29 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 %FLAG CHARGE %FORMAT(5E16.8) -1.63818477E+00 -1.22089410E+00 -1.63818477E+00 -1.39218372E+00 -1.23729417E+00 -1.00587096E+00 -1.57076226E+00 -1.57076226E+00 -1.57076226E+00 6.01335900E-01 6.01335900E-01 6.01335900E-01 8.20003500E-01 6.01335900E-01 6.01335900E-01 6.01335900E-01 7.36180920E-01 7.36180920E-01 7.19780850E-01 7.19780850E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 15 11 16 18 16 13 12 11 3 2 1 5 2 1 1 3 2 1 1 2 1 1 2 1 1 2 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) 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+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 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 3 36 2 6 39 2 6 42 2 6 45 2 9 48 2 9 51 2 12 54 2 12 57 2 18 60 2 18 63 2 18 66 2 21 69 2 21 72 2 21 75 2 24 78 2 24 81 2 24 84 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 1 9 12 1 12 15 1 15 18 1 15 21 1 15 24 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 3 0 27 2 3 0 30 2 3 0 33 2 3 6 39 2 3 6 42 2 3 6 45 2 3 9 48 2 3 9 51 2 6 3 36 2 9 3 36 2 9 12 54 2 9 12 57 2 12 9 48 2 12 9 51 2 15 12 54 2 15 12 57 2 15 18 60 2 15 18 63 2 15 18 66 2 15 21 69 2 15 21 72 2 15 21 75 2 15 24 78 2 15 24 81 2 15 24 84 2 27 0 30 3 27 0 33 3 30 0 33 3 39 6 42 3 39 6 45 3 42 6 45 3 48 9 51 3 54 12 57 3 60 18 63 3 60 18 66 3 63 18 66 3 69 21 72 3 69 21 75 3 72 21 75 3 78 24 81 3 78 24 84 3 81 24 84 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 3 9 12 1 6 3 9 1 9 12 15 1 12 15 18 1 12 15 21 1 12 15 24 1 18 15 21 1 18 15 24 1 21 15 24 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 39 1 0 3 6 42 1 0 3 6 45 1 0 3 9 48 1 0 3 9 51 1 3 9 12 54 1 3 9 12 57 1 27 0 3 6 1 30 0 3 6 1 33 0 3 6 1 6 3 9 48 1 6 3 9 51 1 27 0 3 9 1 30 0 3 9 1 33 0 3 9 1 9 3 6 39 1 9 3 6 42 1 9 3 6 45 1 12 9 3 36 1 12 15 18 60 1 12 15 18 63 1 12 15 18 66 1 12 15 21 69 1 12 15 21 72 1 12 15 21 75 1 12 15 24 78 1 12 15 24 81 1 12 15 24 84 1 15 12 9 48 1 15 12 9 51 1 18 15 12 54 1 18 15 12 57 1 18 15 21 69 1 18 15 21 72 1 18 15 21 75 1 18 15 24 78 1 18 15 24 81 1 18 15 24 84 1 21 15 12 54 1 21 15 12 57 1 21 15 18 60 1 21 15 18 63 1 21 15 18 66 1 21 15 24 78 1 21 15 24 81 1 21 15 24 84 1 24 15 12 54 1 24 15 12 57 1 24 15 18 60 1 24 15 18 63 1 24 15 18 66 1 24 15 21 69 1 24 15 21 72 1 24 15 21 75 1 27 0 3 36 5 30 0 3 36 5 33 0 3 36 5 36 3 6 39 5 36 3 6 42 5 36 3 6 45 5 36 3 9 48 5 36 3 9 51 5 48 9 12 54 5 48 9 12 57 5 51 9 12 54 5 51 9 12 57 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 0 3 -9 12 3 0 3 -9 12 4 3 9 12 15 2 3 9 -12 15 3 3 9 -12 15 4 6 3 9 12 2 6 3 -9 12 3 6 3 -9 12 4 9 12 15 18 2 9 12 -15 18 3 9 12 -15 18 4 9 12 15 21 2 9 12 -15 21 3 9 12 -15 21 4 9 12 15 24 2 9 12 -15 24 3 9 12 -15 24 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 10 11 12 13 14 15 16 17 18 3 4 5 6 10 11 12 13 14 15 16 17 18 19 20 4 5 10 11 12 13 14 15 16 17 18 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 7 8 9 13 17 18 19 20 21 22 23 24 25 26 27 28 29 7 8 9 17 18 19 20 21 22 23 24 25 26 27 28 29 8 9 19 20 21 22 23 24 25 26 27 28 29 9 19 20 21 22 23 24 25 26 27 28 29 19 20 21 22 23 24 25 26 27 28 29 11 12 13 12 13 13 14 15 16 17 18 15 16 16 0 18 19 20 19 20 20 0 22 23 23 0 25 26 26 0 28 29 29 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 c3 c3 c3 c3 c3 c3 c3 hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc %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 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 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 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 1.30000000E+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 1.30000000E+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 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 8.50000000E-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 8.50000000E-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 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0