%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:00 %FLAG TITLE %FORMAT(20a4) diethyl %FLAG POINTERS %FORMAT(10I8) 38 8 19 18 42 23 51 33 0 0 174 1 18 23 33 11 22 17 9 0 0 0 0 0 0 0 0 0 38 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 C3 O2 C4 C5 H1 C6 O3 O4 C7 C8 S1 P1 S2 O5 C9 O6 C10 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 %FLAG CHARGE %FORMAT(5E16.8) -1.84774122E+00 2.45272158E+00 -7.85745576E+00 1.13852930E+01 -9.66875238E+00 -2.54383308E+00 2.08098666E+00 2.27414304E+00 1.19210287E+01 -9.24781725E+00 -7.76998872E+00 2.58392214E+00 -1.85685237E+00 -7.13767491E+00 1.52465984E+01 -7.19234181E+00 -8.95261599E+00 2.18849823E+00 -8.95261599E+00 2.18849823E+00 9.02003850E-01 9.02003850E-01 9.02003850E-01 9.63959670E-01 9.63959670E-01 1.98258624E+00 1.98258624E+00 9.58492980E-01 9.58492980E-01 9.36626220E-01 9.36626220E-01 9.36626220E-01 1.23000525E+00 1.23000525E+00 1.23000525E+00 1.23000525E+00 1.23000525E+00 1.23000525E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 6 8 6 6 1 6 8 8 6 6 16 15 16 8 6 8 6 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 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 3.20600000E+01 3.09700000E+01 3.20600000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 4 1 1 5 3 4 2 1 1 6 7 6 2 1 2 1 8 8 8 5 5 8 8 5 5 8 8 8 5 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 9 11 10 4 9 12 7 10 3 8 6 5 8 11 4 6 4 4 3 4 3 2 1 1 1 1 4 3 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 2 3 5 8 12 17 23 30 4 5 6 9 13 18 24 31 7 8 9 10 14 19 25 32 11 12 13 14 15 20 26 33 16 17 18 19 20 21 27 34 22 23 24 25 26 27 28 35 29 30 31 32 33 34 35 36 %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 2.25800000E+02 1.63100000E+02 2.50800000E+02 3.42500000E+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 1.82100000E+00 2.11490000E+00 1.92200000E+00 1.60200000E+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 6.11000000E+01 7.58600000E+01 4.76300000E+01 4.24000000E+01 6.17000000E+01 6.02450000E+01 3.93600000E+01 7.84800000E+01 3.96900000E+01 4.53700000E+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 1.96681238E+00 1.74916973E+00 1.87902228E+00 1.90834382E+00 1.94743921E+00 1.95250067E+00 1.79158125E+00 2.05948940E+00 2.04692302E+00 1.77622234E+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 3.33333333E-01 3.80000000E+00 8.00000000E-01 1.20000000E+00 2.50000000E-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 2.00000000E+00 2.00000000E+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 0.00000000E+00 0.00000000E+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 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 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 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 6.78771368E+04 3.63097246E+04 6.01816484E+04 3.69471530E+04 3.25969625E+03 2.09861767E+06 1.28707992E+06 1.86068943E+06 1.32911052E+06 1.42791446E+05 4.19430400E+06 2.54188684E+06 1.58759528E+06 2.25370349E+06 1.64263766E+06 1.81087383E+05 5.04534981E+06 6.02589390E+06 9.71708117E+04 5.33379252E+04 8.61541883E+04 5.44261042E+04 4.98586848E+03 2.02461849E+05 2.54238516E+05 7.51607703E+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 1.06076943E+02 8.66220817E+01 9.40505980E+01 9.21192136E+01 1.43076527E+01 1.17824605E+03 1.03022002E+03 1.04466382E+03 1.10369829E+03 1.89165096E+02 2.04800000E+03 1.22636552E+03 1.08210555E+03 1.08732781E+03 1.16041466E+03 2.01468199E+02 2.12431120E+03 2.19561270E+03 1.26919150E+02 1.04986921E+02 1.12529845E+02 1.11805549E+02 1.76949863E+01 2.25248294E+02 2.38716853E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 60 2 0 63 2 0 66 2 3 69 4 3 72 4 15 75 2 15 78 2 18 21 4 33 81 4 33 84 4 36 87 2 36 90 2 36 93 2 51 96 4 51 99 4 51 102 4 57 105 4 57 108 4 57 111 4 %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 24 7 18 39 8 24 27 6 24 30 5 30 33 3 33 36 1 39 42 9 42 45 10 42 48 11 42 54 11 48 51 3 54 57 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 69 2 0 3 72 2 3 0 60 3 3 0 63 3 3 0 66 3 6 3 69 5 6 3 72 5 9 15 75 9 9 15 78 9 15 18 21 2 18 15 75 3 18 15 78 3 21 18 24 13 21 18 39 14 30 33 81 5 30 33 84 5 33 36 87 3 33 36 90 3 33 36 93 3 36 33 81 2 36 33 84 2 48 51 96 5 48 51 99 5 48 51 102 5 54 57 105 5 54 57 108 5 54 57 111 5 60 0 63 21 60 0 66 21 63 0 66 21 69 3 72 22 75 15 78 21 81 33 84 22 87 36 90 21 87 36 93 21 90 36 93 21 96 51 99 22 96 51 102 22 99 51 102 22 105 57 108 22 105 57 111 22 108 57 111 22 %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 24 8 15 18 39 11 18 24 27 10 18 24 30 7 18 39 42 12 24 18 39 15 24 30 33 4 27 24 30 6 30 33 36 1 39 42 45 16 39 42 48 17 39 42 54 17 42 48 51 18 42 54 57 18 45 42 48 19 45 42 54 19 48 42 54 20 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 60 0 3 6 5 60 0 -3 6 6 63 0 3 6 5 63 0 -3 6 6 66 0 3 6 5 66 0 -3 6 6 6 9 15 75 7 6 9 15 78 7 9 6 3 69 8 9 6 3 72 8 9 15 18 21 9 12 9 15 75 10 12 9 -15 75 11 12 9 15 78 10 12 9 -15 78 11 21 18 15 75 9 21 18 15 78 9 21 18 24 27 10 21 18 -24 27 11 21 18 24 30 7 21 18 39 42 12 24 18 15 75 9 24 18 15 78 9 24 30 33 81 8 24 30 33 84 8 30 33 36 87 5 30 33 -36 87 6 30 33 36 90 5 30 33 -36 90 6 30 33 36 93 5 30 33 -36 93 6 39 18 15 75 9 39 18 15 78 9 42 48 51 96 8 42 48 51 99 8 42 48 51 102 8 42 54 57 105 8 42 54 57 108 8 42 54 57 111 8 60 0 3 69 9 60 0 3 72 9 63 0 3 69 9 63 0 3 72 9 66 0 3 69 9 66 0 3 72 9 81 33 36 87 9 81 33 36 90 9 81 33 36 93 9 84 33 36 87 9 84 33 36 90 9 84 33 36 93 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 24 9 9 15 18 39 9 12 9 15 18 7 15 18 24 27 7 15 18 24 30 7 15 18 39 42 12 18 24 30 33 4 18 39 42 45 13 18 39 42 48 13 18 39 42 54 13 24 18 39 42 12 24 30 33 36 1 24 30 -33 36 2 27 24 18 39 7 27 24 30 33 3 27 24 -30 33 4 30 24 18 39 7 39 42 48 51 14 39 42 54 57 14 45 42 48 51 14 45 42 54 57 14 48 42 54 57 15 48 42 -54 57 16 51 48 42 54 15 51 48 -42 54 16 15 12 -9 -6 17 18 27 -24 -30 17 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 21 22 23 24 25 3 4 5 6 21 22 23 24 25 4 5 6 7 21 22 23 24 25 26 27 5 6 7 8 9 14 24 25 26 27 6 7 26 27 7 8 9 10 11 14 15 26 27 8 9 10 11 12 14 15 16 17 19 26 27 9 10 11 14 15 26 27 10 11 12 13 14 15 26 27 28 29 11 12 14 12 13 14 28 29 30 31 32 13 28 29 30 31 32 28 29 30 31 32 15 16 17 18 19 20 26 27 16 17 18 19 20 33 34 35 36 37 38 17 18 19 20 18 19 20 33 34 35 19 33 34 35 20 36 37 38 36 37 38 22 23 24 25 23 24 25 24 25 25 0 27 0 29 30 31 32 30 31 32 31 32 32 0 34 35 35 0 37 38 38 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 h1 c o os c3 c3 ss p5 s os c3 os c3 hc hc hc h1 h1 hc hc h1 h1 hc hc hc h1 h1 h1 h1 h1 h1 %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 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 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 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 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.80000000E+00 1.85000000E+00 1.80000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+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 %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 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 9.60000000E-01 8.60000000E-01 9.60000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0