%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:33 %FLAG TITLE %FORMAT(20a4) diethyl %FLAG POINTERS %FORMAT(10I8) 26 6 14 11 32 12 48 17 0 0 121 1 11 12 17 7 12 13 6 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 C3 O2 C4 C5 C6 O3 O4 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.83316338E+00 2.54018862E+00 -8.04514545E+00 1.15146714E+01 -9.92204235E+00 -2.32152102E+00 -2.32152102E+00 1.15146714E+01 -9.92204235E+00 -8.04514545E+00 2.54018862E+00 -1.83134115E+00 8.92892700E-01 8.92892700E-01 8.92892700E-01 9.47559600E-01 9.47559600E-01 1.74569634E+00 1.74569634E+00 1.74569634E+00 1.74569634E+00 9.47559600E-01 9.47559600E-01 8.92892700E-01 8.92892700E-01 8.92892700E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 6 8 6 6 6 8 8 6 6 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 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 4 1 1 3 4 2 1 1 5 5 5 6 6 5 5 5 5 6 6 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 9 11 10 4 8 8 10 4 9 6 5 4 3 2 1 1 3 2 1 1 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %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 3.01500000E+02 3.35900000E+02 4.11300000E+02 6.48000000E+02 3.28300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.34300000E+00 1.21400000E+00 1.50800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.77800000E+01 4.63600000E+01 4.63700000E+01 6.36300000E+01 5.08400000E+01 7.59300000E+01 6.92600000E+01 6.37900000E+01 4.72000000E+01 6.80300000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.92108473E+00 1.92073567E+00 2.00957296E+00 1.89926811E+00 2.15251549E+00 1.95407147E+00 1.92911325E+00 1.91427794E+00 2.14867576E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E-01 3.83000000E-01 1.40000000E+00 2.70000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.83333333E-01 1.55555556E-01 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 9.24822270E+05 5.57281136E+05 8.19971662E+05 6.47841731E+05 3.70622491E+05 5.74393458E+05 3.79876399E+05 9.71708117E+04 5.33379252E+04 8.61541883E+04 5.44261042E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 6.01816484E+04 3.69471530E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 5.99015525E+02 5.19163331E+02 5.31102864E+02 6.26720080E+02 5.29252520E+02 5.55666448E+02 5.64885984E+02 1.26919150E+02 1.04986921E+02 1.12529845E+02 1.11805549E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 9.40505980E+01 9.21192136E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 0 39 2 0 42 2 3 45 4 3 48 4 15 51 2 15 54 2 18 57 2 18 60 2 30 63 4 30 66 4 33 69 2 33 72 2 33 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 5 9 12 6 9 15 7 15 18 1 18 21 7 21 24 6 21 27 5 27 30 3 30 33 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 45 2 0 3 48 2 3 0 36 3 3 0 39 3 3 0 42 3 6 3 45 5 6 3 48 5 9 15 51 9 9 15 54 9 15 18 57 3 15 18 60 3 18 15 51 3 18 15 54 3 21 18 57 9 21 18 60 9 27 30 63 5 27 30 66 5 30 33 69 3 30 33 72 3 30 33 75 3 33 30 63 2 33 30 66 2 36 0 39 11 36 0 42 11 39 0 42 11 45 3 48 12 51 15 54 11 57 18 60 11 63 30 66 12 69 33 72 11 69 33 75 11 72 33 75 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 6 9 12 6 6 9 15 7 9 15 18 8 12 9 15 10 15 18 21 8 18 21 24 10 18 21 27 7 21 27 30 4 24 21 27 6 27 30 33 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 36 0 3 6 5 36 0 -3 6 6 39 0 3 6 5 39 0 -3 6 6 42 0 3 6 5 42 0 -3 6 6 6 9 15 51 7 6 9 15 54 7 9 6 3 45 8 9 6 3 48 8 9 15 18 57 9 9 15 18 60 9 12 9 15 51 10 12 9 -15 51 11 12 9 15 54 10 12 9 -15 54 11 21 18 15 51 9 21 18 15 54 9 21 27 30 63 8 21 27 30 66 8 24 21 18 57 10 24 21 -18 57 11 24 21 18 60 10 24 21 -18 60 11 27 21 18 57 7 27 21 18 60 7 27 30 33 69 5 27 30 -33 69 6 27 30 33 72 5 27 30 -33 72 6 27 30 33 75 5 27 30 -33 75 6 36 0 3 45 9 36 0 3 48 9 39 0 3 45 9 39 0 3 48 9 42 0 3 45 9 42 0 3 48 9 51 15 18 57 12 51 15 18 60 12 54 15 18 57 12 54 15 18 60 12 63 30 33 69 9 63 30 33 72 9 63 30 33 75 9 66 30 33 69 9 66 30 33 72 9 66 30 33 75 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 3 6 9 12 3 3 6 -9 12 4 3 6 9 15 4 6 9 15 18 7 9 15 18 21 9 12 9 15 18 7 15 18 21 24 7 15 18 21 27 7 18 21 27 30 4 21 27 30 33 1 21 27 -30 33 2 24 21 27 30 3 24 21 -27 30 4 15 12 -9 -6 13 18 24 -21 -27 13 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 13 14 15 16 17 3 4 5 6 13 14 15 16 17 4 5 6 7 13 14 15 16 17 18 19 5 6 7 8 16 17 18 19 20 21 6 7 18 19 7 8 9 10 18 19 20 21 8 9 10 11 18 19 20 21 9 10 11 12 18 19 20 21 22 23 10 11 20 21 11 12 20 21 22 23 24 25 26 12 22 23 24 25 26 22 23 24 25 26 14 15 16 17 15 16 17 16 17 17 0 19 20 21 20 21 21 0 23 24 25 26 24 25 26 25 26 26 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 os c o c3 c3 c o os c3 c3 hc hc hc h1 h1 hc hc hc hc h1 h1 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 %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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0