Wall clock time and date at job start Tue Jan 14 2020 11:54:04 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300024601298.mol2 44 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 17 N 5 O 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 28.849720 kcal Electronic energy + Delta-G solvation = -31069.926938 eV Core-core repulsion = 26091.076854 eV Total energy + Delta-G solvation = -4978.850084 eV Dipole moment from CM2 point charges = 54.69952 debye Charge on system = -1 No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 379.118 amu Computer time = 15.24 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 O -0.56 -18.05 15.86 -3.04 -0.05 -18.10 16 2 C 0.55 13.92 7.85 87.66 0.69 14.61 16 3 C -0.14 -4.15 5.67 71.24 0.40 -3.75 16 4 S 0.06 2.50 21.45 -56.49 -1.21 1.29 16 5 C 0.19 10.05 8.33 179.50 1.49 11.55 16 6 N -0.38 -19.14 11.98 -56.73 -0.68 -19.82 16 7 N -0.57 -31.45 7.39 -184.37 -1.36 -32.81 16 8 C 0.56 36.15 9.41 179.01 1.68 37.84 16 9 O -0.69 -48.77 18.06 -4.76 -0.09 -48.86 16 10 N -0.69 -43.76 11.63 -323.75 -3.77 -47.53 16 11 N -0.71 -11.87 5.56 -463.07 -2.57 -14.45 16 12 C 0.12 1.57 5.79 86.38 0.50 2.07 16 13 C 0.11 1.53 5.79 86.38 0.50 2.03 16 14 N -0.72 -8.02 5.56 -463.05 -2.57 -10.59 16 15 C 0.51 8.88 7.71 87.66 0.68 9.56 16 16 O -0.58 -16.98 15.44 10.01 0.15 -16.82 16 17 C -0.15 -1.31 5.39 29.85 0.16 -1.15 16 18 C 0.11 1.72 3.12 29.79 0.09 1.81 16 19 O -0.46 -14.65 13.97 -122.15 -1.71 -16.35 16 20 O -0.79 -31.86 18.54 -128.57 -2.38 -34.24 16 21 C 0.26 3.16 10.27 22.77 0.23 3.40 16 22 C -0.12 -0.19 10.09 22.43 0.23 0.04 16 23 C -0.05 0.46 10.04 22.27 0.22 0.68 16 24 C -0.07 0.89 10.04 22.34 0.22 1.12 16 25 C -0.06 0.47 10.04 22.24 0.22 0.70 16 26 C -0.08 -0.37 5.56 -19.69 -0.11 -0.48 16 27 H 0.13 3.51 8.14 -2.40 -0.02 3.49 16 28 H 0.13 3.52 8.14 -2.40 -0.02 3.50 16 29 H 0.42 19.81 8.96 -213.27 -1.91 17.90 16 30 H 0.42 5.08 8.47 -92.70 -0.79 4.29 16 31 H 0.08 1.09 8.14 -2.39 -0.02 1.07 16 32 H 0.09 1.06 8.14 -2.39 -0.02 1.04 16 33 H 0.08 1.06 8.14 -2.39 -0.02 1.04 16 34 H 0.06 1.05 8.14 -2.39 -0.02 1.03 16 35 H 0.42 1.70 8.47 -92.70 -0.79 0.91 16 36 H 0.16 -0.50 8.14 -2.39 -0.02 -0.52 16 37 H 0.11 0.88 8.14 -2.39 -0.02 0.86 16 38 H 0.11 1.73 7.93 -2.39 -0.02 1.71 16 39 H 0.32 12.71 9.30 -74.06 -0.69 12.02 16 40 H 0.17 0.32 8.06 -2.91 -0.02 0.29 16 41 H 0.21 -3.70 8.06 -2.91 -0.02 -3.72 16 42 H 0.21 -4.43 8.06 -2.91 -0.02 -4.46 16 43 H 0.21 -3.26 8.06 -2.91 -0.02 -3.28 16 Total: -1.00 -127.63 401.04 -13.45 -141.08 The number of atoms in the molecule is 43 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 169.933 kcal (2) G-P(sol) polarization free energy of solvation -127.632 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 42.301 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -13.451 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -141.083 kcal (6) G-S(sol) free energy of system = (1) + (5) 28.850 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300024601298.mol2 44 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5556 C 1.212828 1 0.000000 0 0.000000 0 1 0 0 0.5464 C 1.507062 1 119.995028 1 0.000000 0 2 1 0 -0.1441 S 1.809957 1 109.472758 1 0.025623 1 3 2 1 0.0610 C 1.762053 1 100.000501 1 180.025623 1 4 3 2 0.1891 N 1.301811 1 125.673362 1 -0.313888 1 5 4 3 -0.3761 N 1.401725 1 108.030622 1 179.917821 1 6 5 4 -0.5745 C 1.349046 1 107.409436 1 0.349059 1 7 6 5 0.5551 O 1.218294 1 126.213589 1 179.770633 1 8 7 6 -0.6874 N 1.347870 1 107.576105 1 -0.201217 1 8 7 6 -0.6890 N 1.347688 1 120.001793 1 179.974377 1 2 1 3 -0.7089 C 1.464957 1 120.002088 1 0.025623 1 11 2 1 0.1180 C 1.529983 1 109.472384 1 179.974377 1 12 11 2 0.1150 N 1.465058 1 109.472368 1 179.974377 1 13 12 11 -0.7161 C 1.347725 1 119.999689 1 179.720430 1 14 13 12 0.5111 O 1.212811 1 120.002205 1 0.025623 1 15 14 13 -0.5810 C 1.507062 1 120.000803 1 180.025623 1 15 14 13 -0.1500 C 1.529924 1 109.472745 1 180.025623 1 17 15 14 0.1113 O 1.426663 1 109.499127 1 -65.775751 1 18 17 15 -0.4575 Xx 1.420271 1 108.837818 1 -119.999282 1 19 18 17 O 1.420046 1 126.484827 1 179.974377 1 20 19 18 -0.7865 C 1.570219 1 107.035327 1 0.035883 1 20 19 18 0.2599 C 1.390424 1 132.979092 1 179.974377 1 22 20 19 -0.1220 C 1.381080 1 119.712197 1 180.025623 1 23 22 20 -0.0474 C 1.383522 1 120.055532 1 -0.027600 1 24 23 22 -0.0698 C 1.384039 1 120.381392 1 0.026218 1 25 24 23 -0.0591 C 1.379348 1 120.076957 1 -0.025623 1 26 25 24 -0.0756 H 1.090008 1 109.465641 1 120.003031 1 3 2 1 0.1332 H 1.089983 1 109.470116 1 -120.006430 1 3 2 1 0.1308 H 0.970024 1 126.298297 1 -179.850396 1 7 6 5 0.4200 H 0.970050 1 119.999820 1 180.025623 1 11 2 1 0.4194 H 1.089996 1 109.474349 1 59.997898 1 12 11 2 0.0767 H 1.090016 1 109.467840 1 -60.005748 1 12 11 2 0.0859 H 1.090008 1 109.476712 1 59.999275 1 13 12 11 0.0763 H 1.089983 1 109.474541 1 -60.000753 1 13 12 11 0.0623 H 0.970050 1 119.998109 1 0.025623 1 14 13 12 0.4203 H 1.090035 1 109.467621 1 -59.996112 1 17 15 14 0.1566 H 1.089980 1 109.469241 1 59.997271 1 17 15 14 0.1084 H 1.089977 1 109.504037 1 54.295218 1 18 17 15 0.1091 H 0.966981 1 114.000549 1 0.062814 1 21 20 19 0.3236 H 1.079977 1 120.143233 1 0.038509 1 23 22 20 0.1749 H 1.080049 1 119.971336 1 179.974377 1 24 23 22 0.2134 H 1.079999 1 119.810249 1 180.025623 1 25 24 23 0.2115 H 1.080047 1 119.961297 1 180.025623 1 26 25 24 0.2113 0 0.000000 0 0.000000 0 0.000000 0 0 0 0