Wall clock time and date at job start Wed Jan 15 2020 13:56:14 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 REAL300032275550.mol2 33 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 9 H 10 N 4 O 3 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 284.778049 kcal Electronic energy + Delta-G solvation = -30640.441407 eV Core-core repulsion = 24966.759827 eV Total energy + Delta-G solvation = -5673.681580 eV Dipole moment from CM2 point charges = 18.49582 debye Charge on system = -1 No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 29.94 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 -0.45 -5.17 12.79 5.55 0.07 -5.10 16 2 C 0.48 2.83 7.17 -10.98 -0.08 2.75 16 3 C 0.39 1.07 4.48 36.01 0.16 1.23 16 4 F -0.14 -2.48 16.66 2.25 0.04 -2.44 16 5 F -0.12 -1.74 13.70 2.25 0.03 -1.71 16 6 F -0.21 -2.54 15.88 2.25 0.04 -2.51 16 7 F -0.21 -2.60 15.87 2.25 0.04 -2.56 16 8 F -0.12 -1.72 13.72 2.25 0.03 -1.69 16 9 N -0.60 -2.66 3.33 -170.53 -0.57 -3.22 16 10 C 0.08 0.13 6.69 -2.54 -0.02 0.11 16 11 C -0.15 -0.91 6.76 -24.59 -0.17 -1.07 16 12 C 0.14 1.30 3.24 -66.10 -0.21 1.08 16 13 H 0.11 1.14 7.69 -51.93 -0.40 0.75 16 14 N -0.72 -9.98 5.20 -53.08 -0.28 -10.26 16 15 C 0.61 12.69 7.80 -12.48 -0.10 12.60 16 16 O -0.50 -12.03 15.45 -13.00 -0.20 -12.23 16 17 C -0.06 -1.39 6.69 -83.92 -0.56 -1.95 16 18 N -0.50 -10.44 10.83 24.03 0.26 -10.18 16 19 S 0.40 8.35 24.20 -107.50 -2.60 5.75 16 20 N -0.60 -16.34 12.18 28.50 0.35 -15.99 16 21 C 0.38 11.31 8.19 -17.49 -0.14 11.16 16 22 O -0.66 -22.70 17.64 -37.37 -0.66 -23.36 16 23 C 0.11 0.74 6.61 -3.07 -0.02 0.72 16 24 H 0.19 -0.45 7.34 -51.92 -0.38 -0.83 16 25 H 0.19 -0.49 7.65 -51.93 -0.40 -0.89 16 26 H 0.10 -0.01 8.14 -51.92 -0.42 -0.43 16 27 H 0.09 -0.18 7.47 -51.93 -0.39 -0.57 16 28 H 0.10 0.77 8.14 -51.93 -0.42 0.34 16 29 H 0.09 0.59 8.14 -51.93 -0.42 0.16 16 30 H 0.41 5.11 7.80 -40.82 -0.32 4.79 16 31 H 0.09 0.67 7.69 -51.93 -0.40 0.27 16 32 H 0.09 0.65 8.14 -51.93 -0.42 0.23 16 LS Contribution 313.28 15.07 4.72 4.72 Total: -1.00 -46.50 313.28 -3.85 -50.34 The number of atoms in the molecule is 32 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 335.121 kcal (2) G-P(sol) polarization free energy of solvation -46.496 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 288.625 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.847 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.343 kcal (6) G-S(sol) free energy of system = (1) + (5) 284.778 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 REAL300032275550.mol2 33 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.4519 C 1.212831 1 0.000000 0 0.000000 0 1 0 0 0.4791 C 1.507005 1 119.998031 1 0.000000 0 2 1 0 0.3922 Xx 1.809971 1 109.471514 1 -0.025623 1 3 2 1 F 4.171778 1 69.381286 1 0.025623 1 2 1 3 -0.1416 F 1.610057 1 90.000803 1 45.000981 1 4 3 2 -0.1237 F 1.609979 1 90.004246 1 -135.001177 1 4 3 2 -0.2107 F 1.610061 1 90.000867 1 134.997511 1 4 3 2 -0.2129 F 1.609990 1 89.999172 1 -44.999977 1 4 3 2 -0.1231 N 1.347773 1 120.004628 1 179.721224 1 2 1 3 -0.6007 C 1.474165 1 125.650119 1 -179.690423 1 10 2 1 0.0755 C 1.549031 1 104.833462 1 155.840416 1 11 10 2 -0.1457 C 1.551537 1 101.584279 1 37.008289 1 12 11 10 0.1415 H 1.089959 1 110.723471 1 82.861738 1 13 12 11 0.1121 N 1.465028 1 110.722718 1 -154.038759 1 13 12 11 -0.7244 C 1.347732 1 120.000218 1 -86.455030 1 15 13 12 0.6116 O 1.215944 1 119.996594 1 -0.025623 1 16 15 13 -0.4987 C 1.475075 1 120.002662 1 179.974377 1 16 15 13 -0.0575 N 1.311773 1 122.580048 1 0.288797 1 18 16 15 -0.4992 S 1.561894 1 108.939190 1 179.974377 1 19 18 16 0.4015 N 1.693403 1 97.400935 1 0.025623 1 20 19 18 -0.5976 C 1.309274 1 106.296900 1 -0.251135 1 21 20 19 0.3843 O 1.357901 1 123.739548 1 179.974377 1 22 21 20 -0.6582 C 1.470185 1 125.643791 1 0.025623 1 10 2 1 0.1070 H 1.090086 1 109.473518 1 119.996807 1 3 2 1 0.1892 H 1.089983 1 109.475846 1 -120.000309 1 3 2 1 0.1902 H 1.090098 1 110.368468 1 -85.322400 1 11 10 2 0.0955 H 1.090008 1 110.367861 1 36.997983 1 11 10 2 0.0860 H 1.090051 1 111.012309 1 155.085965 1 12 11 10 0.1042 H 1.090023 1 111.001680 1 -81.063476 1 12 11 10 0.0886 H 0.969976 1 119.998537 1 93.545259 1 15 13 12 0.4067 H 1.090016 1 110.159587 1 -59.464588 1 24 10 2 0.0889 H 1.089966 1 109.608121 1 61.696576 1 24 10 2 0.0919 0 0.000000 0 0.000000 0 0.000000 0 0 0 0