Wall clock time and date at job start Wed Jan 15 2020 13:53:31 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300032273049.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 = 94.789498 kcal Electronic energy + Delta-G solvation = -31207.130595 eV Core-core repulsion = 26479.414883 eV Total energy + Delta-G solvation = -4727.715712 eV Dipole moment from CM2 point charges = 13.80301 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 = 6.81 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 -0.50 -11.66 15.36 -13.01 -0.20 -11.86 16 2 C 0.61 12.09 7.81 -12.48 -0.10 11.99 16 3 N -0.72 -9.62 5.10 -53.07 -0.27 -9.89 16 4 C 0.14 1.38 3.32 -66.09 -0.22 1.17 16 5 H 0.11 1.28 7.55 -51.93 -0.39 0.88 16 6 C -0.14 -0.96 6.71 -24.58 -0.17 -1.12 16 7 C 0.11 0.81 6.94 -2.53 -0.02 0.79 16 8 N -0.61 -5.41 3.33 -176.07 -0.59 -6.00 16 9 C 0.58 6.24 7.81 -12.32 -0.10 6.15 16 10 O -0.52 -7.14 16.60 5.32 0.09 -7.05 16 11 C -0.10 -0.91 5.87 -104.97 -0.62 -1.53 16 12 C -0.11 -0.83 8.61 -39.09 -0.34 -1.17 16 13 C -0.10 -0.73 10.02 -39.68 -0.40 -1.13 16 14 C -0.05 -0.50 6.31 -104.21 -0.66 -1.15 16 15 C 0.25 2.85 10.26 -38.85 -0.40 2.45 16 16 C -0.07 -0.71 9.63 -38.93 -0.38 -1.09 16 17 O -0.57 -9.46 18.54 -56.57 -1.05 -10.51 16 18 O -0.45 -7.20 15.05 -56.57 -0.85 -8.05 16 19 C 0.09 0.94 7.74 35.94 0.28 1.21 16 20 C 0.07 0.57 4.62 -3.06 -0.01 0.56 16 21 C -0.05 -1.22 6.69 -83.91 -0.56 -1.78 16 22 N -0.50 -9.86 10.83 24.02 0.26 -9.60 16 23 S 0.41 8.13 24.20 -107.50 -2.60 5.53 16 24 N -0.59 -15.55 12.18 28.49 0.35 -15.21 16 25 C 0.38 10.80 8.19 -17.49 -0.14 10.65 16 26 O -0.65 -21.54 17.64 -37.36 -0.66 -22.20 16 27 H 0.41 4.84 8.05 -40.82 -0.33 4.51 16 28 H 0.09 0.55 8.01 -51.93 -0.42 0.13 16 29 H 0.10 0.56 8.14 -51.93 -0.42 0.14 16 30 H 0.09 0.67 7.98 -51.93 -0.41 0.25 16 31 H 0.08 0.53 8.14 -51.93 -0.42 0.11 16 32 H 0.19 1.36 2.73 -58.23 -0.16 1.21 16 33 H 0.17 0.87 8.06 -52.49 -0.42 0.45 16 34 H 0.18 1.82 7.67 -52.49 -0.40 1.42 16 35 H 0.35 4.62 9.30 45.56 0.42 5.04 16 36 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 37 H 0.08 0.70 8.14 -51.93 -0.42 0.27 16 38 H 0.09 0.81 6.74 -51.93 -0.35 0.46 16 39 H 0.09 0.74 6.62 -51.93 -0.34 0.39 16 LS Contribution 354.64 15.07 5.34 5.34 Total: -1.00 -39.45 354.64 -8.49 -47.94 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 142.728 kcal (2) G-P(sol) polarization free energy of solvation -39.445 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 103.283 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.493 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.938 kcal (6) G-S(sol) free energy of system = (1) + (5) 94.789 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300032273049.mol2 40 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.4981 C 1.215944 1 0.000000 0 0.000000 0 1 0 0 0.6071 N 1.347688 1 120.002494 1 0.000000 0 2 1 0 -0.7223 C 1.465053 1 119.998533 1 0.025623 1 3 2 1 0.1389 H 1.090015 1 110.643159 1 -31.866276 1 4 3 2 0.1138 C 1.551606 1 110.719565 1 -155.004019 1 4 3 2 -0.1403 C 1.549082 1 101.581581 1 -153.865580 1 6 4 3 0.1098 N 1.474162 1 104.832093 1 37.011286 1 7 6 4 -0.6052 C 1.347752 1 125.649617 1 155.830182 1 8 7 6 0.5828 O 1.215572 1 120.000430 1 -5.743087 1 9 8 7 -0.5246 C 1.478607 1 120.004925 1 174.263400 1 9 8 7 -0.0965 C 1.397291 1 120.122304 1 7.186711 1 11 9 8 -0.1051 C 1.380637 1 120.229534 1 179.974377 1 12 11 9 -0.0992 C 1.381449 1 120.270222 1 -0.025623 1 13 12 11 -0.0517 C 1.396055 1 119.889233 1 0.025623 1 14 13 12 0.2461 C 1.388426 1 120.260986 1 -0.258824 1 15 14 13 -0.0694 Xx 1.570544 1 106.894332 1 179.974377 1 15 14 13 O 1.419952 1 126.477396 1 179.974377 1 17 15 14 -0.5736 O 1.420949 1 107.049487 1 0.025623 1 17 15 14 -0.4503 C 1.426409 1 108.818529 1 -0.025623 1 19 17 15 0.0857 C 1.470240 1 108.706873 1 -24.130589 1 8 7 6 0.0653 C 1.475159 1 119.996328 1 180.025623 1 2 1 3 -0.0530 N 1.311750 1 122.574693 1 180.025623 1 22 2 1 -0.4998 S 1.561992 1 108.929413 1 179.974377 1 23 22 2 0.4138 N 1.693347 1 97.401079 1 -0.025623 1 24 23 22 -0.5937 C 1.309196 1 106.303626 1 0.025623 1 25 24 23 0.3823 O 1.357857 1 123.740342 1 179.974377 1 26 25 24 -0.6456 H 0.969953 1 120.001307 1 180.025623 1 3 2 1 0.4078 H 1.090017 1 111.000297 1 -35.789945 1 6 4 3 0.0862 H 1.089966 1 111.002259 1 88.018441 1 6 4 3 0.0980 H 1.090017 1 110.362439 1 155.849098 1 7 6 4 0.0888 H 1.089965 1 110.365164 1 -81.940228 1 7 6 4 0.0798 H 1.080006 1 119.883716 1 -0.025623 1 12 11 9 0.1880 H 1.079912 1 119.863533 1 180.025623 1 13 12 11 0.1721 H 1.079960 1 120.198941 1 -179.717992 1 16 15 14 0.1765 H 0.966999 1 114.004640 1 180.025623 1 18 17 15 0.3505 H 1.090003 1 109.500827 1 -119.991914 1 20 19 17 0.0763 H 1.090027 1 109.500338 1 119.989285 1 20 19 17 0.0758 H 1.089993 1 109.885180 1 -118.354261 1 21 8 7 0.0934 H 1.089969 1 109.884713 1 120.479606 1 21 8 7 0.0898 0 0.000000 0 0.000000 0 0.000000 0 0 0 0