Wall clock time and date at job start Thu Jan 16 2020 19:53:04 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033644509.mol2 40 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. C 15 H 14 N 4 O 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 63.447738 kcal Electronic energy + Delta-G solvation = -31456.359154 eV Core-core repulsion = 26727.284362 eV Total energy + Delta-G solvation = -4729.074792 eV Dipole moment from CM2 point charges = 29.57489 debye Charge on system = -1 No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 12.21 seconds In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.15 -1.26 9.06 71.98 0.65 -0.61 16 2 C 0.16 2.06 1.27 5.36 0.01 2.06 16 3 N -0.70 -7.32 5.29 -430.16 -2.28 -9.60 16 4 C 0.57 5.50 7.55 86.86 0.66 6.16 16 5 O -0.53 -7.00 13.83 -3.77 -0.05 -7.06 16 6 C -0.12 -0.64 5.88 -20.03 -0.12 -0.76 16 7 C -0.01 -0.06 9.53 22.52 0.21 0.16 16 8 C -0.12 -1.56 10.08 22.40 0.23 -1.34 16 9 C 0.30 5.32 10.27 22.76 0.23 5.55 16 10 C -0.11 -0.66 6.30 -19.70 -0.12 -0.78 16 11 C 0.03 0.04 9.58 22.50 0.22 0.25 16 12 C 0.08 0.33 7.74 71.19 0.55 0.88 16 13 O -0.40 -10.46 15.05 -128.57 -1.94 -12.39 16 14 O -1.00 -53.75 18.54 -128.57 -2.38 -56.13 16 15 C 0.11 2.29 7.09 86.48 0.61 2.90 16 16 N -0.64 -18.98 3.61 -839.78 -3.03 -22.01 16 17 C 0.62 28.61 8.04 86.69 0.70 29.30 16 18 O -0.56 -30.92 16.45 13.51 0.22 -30.69 16 19 C -0.08 -3.94 6.68 41.98 0.28 -3.66 16 20 N -0.46 -18.94 9.33 -77.90 -0.73 -19.67 16 21 S 0.50 20.10 24.20 -56.49 -1.37 18.73 16 22 N -0.64 -36.34 12.18 -177.22 -2.16 -38.50 16 23 C 0.35 22.14 8.19 85.12 0.70 22.83 16 24 O -0.73 -55.00 17.64 -73.75 -1.30 -56.30 16 25 C 0.11 1.87 8.11 86.48 0.70 2.58 16 26 H 0.08 0.44 8.14 -2.39 -0.02 0.42 16 27 H 0.08 0.57 7.98 -2.39 -0.02 0.55 16 28 H 0.09 0.98 5.45 -2.39 -0.01 0.97 16 29 H 0.41 3.23 6.66 -92.71 -0.62 2.61 16 30 H 0.19 0.22 6.39 -2.91 -0.02 0.20 16 31 H 0.18 2.49 8.06 -2.91 -0.02 2.47 16 32 H 0.22 -1.05 7.64 -2.91 -0.02 -1.07 16 33 H 0.24 -1.48 8.14 -2.39 -0.02 -1.50 16 34 H 0.24 -1.15 8.14 -2.39 -0.02 -1.17 16 35 H 0.28 14.74 9.30 -74.06 -0.69 14.05 16 36 H 0.08 1.96 7.32 -2.39 -0.02 1.94 16 37 H 0.11 1.99 7.99 -2.39 -0.02 1.97 16 38 H 0.13 1.63 8.10 -2.38 -0.02 1.61 16 39 H 0.10 1.52 8.11 -2.39 -0.02 1.50 16 Total: -1.00 -132.48 358.91 -11.04 -143.52 The number of atoms in the molecule is 39 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 206.972 kcal (2) G-P(sol) polarization free energy of solvation -132.484 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 74.489 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.041 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -143.525 kcal (6) G-S(sol) free energy of system = (1) + (5) 63.448 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033644509.mol2 40 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1497 C 1.529984 1 0.000000 0 0.000000 0 1 0 0 0.1554 N 1.464983 1 112.943003 1 0.000000 0 2 1 0 -0.6957 C 1.347850 1 119.998899 1 48.406287 1 3 2 1 0.5738 O 1.215177 1 119.998666 1 -0.025623 1 4 3 2 -0.5271 C 1.481011 1 119.997961 1 180.025623 1 4 3 2 -0.1188 C 1.395560 1 119.966620 1 -0.025623 1 6 4 3 -0.0096 C 1.379383 1 119.910935 1 -179.695813 1 7 6 4 -0.1249 C 1.390952 1 119.905748 1 -0.557085 1 8 7 6 0.3001 C 1.394339 1 120.345020 1 0.561661 1 9 8 7 -0.1146 C 1.379012 1 119.803992 1 -0.283084 1 10 9 8 0.0281 C 1.505485 1 107.925384 1 179.721805 1 10 9 8 0.0817 O 1.426451 1 109.350453 1 -0.025623 1 12 10 9 -0.4044 Xx 1.420830 1 108.788589 1 0.025623 1 13 12 10 O 1.420069 1 126.476021 1 179.974377 1 14 13 12 -0.9986 C 1.539444 1 113.838594 1 131.684431 1 2 1 3 0.1070 N 1.475760 1 86.119681 1 137.967557 1 16 2 1 -0.6379 C 1.347758 1 134.496493 1 155.357160 1 17 16 2 0.6225 O 1.215855 1 120.004626 1 180.025623 1 18 17 16 -0.5576 C 1.475144 1 119.995346 1 0.025623 1 18 17 16 -0.0778 N 1.311684 1 122.583982 1 0.025623 1 20 18 17 -0.4611 S 1.561929 1 108.940924 1 179.974377 1 21 20 18 0.5008 N 1.693434 1 97.394987 1 0.025623 1 22 21 20 -0.6446 C 1.309228 1 106.298943 1 -0.248643 1 23 22 21 0.3542 O 1.357937 1 123.737726 1 -179.793312 1 24 23 22 -0.7323 C 1.475786 1 91.013810 1 -24.638343 1 17 16 2 0.1082 H 1.090026 1 109.468792 1 69.669507 1 1 2 3 0.0804 H 1.089984 1 109.470345 1 -170.335232 1 1 2 3 0.0843 H 1.089927 1 109.474376 1 -50.328553 1 1 2 3 0.0880 H 0.970015 1 120.003243 1 -131.594147 1 3 2 1 0.4124 H 1.080017 1 120.042158 1 0.025623 1 7 6 4 0.1943 H 1.080043 1 120.047259 1 179.700082 1 8 7 6 0.1768 H 1.079947 1 120.022099 1 180.025623 1 11 10 9 0.2212 H 1.089969 1 109.501831 1 119.984795 1 12 10 9 0.2417 H 1.089982 1 109.502191 1 -119.945050 1 12 10 9 0.2372 H 0.966984 1 113.999866 1 0.025623 1 15 14 13 0.2792 H 1.090031 1 113.768049 1 -107.732695 1 16 2 1 0.0781 H 1.090037 1 113.768205 1 23.660070 1 16 2 1 0.1082 H 1.090083 1 113.770946 1 -89.661786 1 26 17 16 0.1254 H 1.089985 1 113.775483 1 138.942964 1 26 17 16 0.0958 0 0.000000 0 0.000000 0 0.000000 0 0 0 0