Wall clock time and date at job start Wed Jan 15 2020 13:40:02 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 REAL300032212832.mol2 30 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 8 H 8 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 = 323.478030 kcal Electronic energy + Delta-G solvation = -28915.509145 eV Core-core repulsion = 23399.043340 eV Total energy + Delta-G solvation = -5516.465804 eV Dipole moment from CM2 point charges = 17.21642 debye Charge on system = -1 No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 335.037 amu Computer time = 13.19 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 -0.46 -5.01 12.06 5.55 0.07 -4.94 15 2 C 0.47 3.02 7.15 -10.98 -0.08 2.94 15 3 C 0.36 1.45 5.47 36.01 0.20 1.64 15 4 F 0.00 -0.03 16.66 2.25 0.04 0.01 15 5 F -0.07 -0.99 13.72 2.25 0.03 -0.95 15 6 F -0.20 -2.50 15.87 2.25 0.04 -2.47 15 7 F -0.20 -2.86 13.70 2.25 0.03 -2.83 15 8 F -0.28 -3.74 15.88 2.25 0.04 -3.70 15 9 N -0.69 -3.73 5.36 -55.34 -0.30 -4.03 15 10 C 0.11 0.77 4.43 -70.14 -0.31 0.46 15 11 C 0.10 1.02 8.64 -2.97 -0.03 0.99 15 12 N -0.65 -9.34 3.61 -179.78 -0.65 -9.99 15 13 C 0.63 13.57 8.04 -12.48 -0.10 13.47 15 14 O -0.50 -12.97 16.45 -13.01 -0.21 -13.19 15 15 C -0.05 -1.22 6.68 -83.92 -0.56 -1.78 15 16 N -0.50 -9.75 9.34 24.02 0.22 -9.53 15 17 S 0.39 7.81 24.20 -107.50 -2.60 5.20 15 18 N -0.60 -16.05 12.18 28.50 0.35 -15.70 15 19 C 0.38 11.22 8.19 -17.49 -0.14 11.08 15 20 O -0.66 -22.91 17.64 -37.38 -0.66 -23.57 15 21 C 0.12 1.12 7.48 -2.98 -0.02 1.10 15 22 H 0.18 -0.12 7.65 -51.92 -0.40 -0.52 15 23 H 0.19 -0.02 7.65 -51.93 -0.40 -0.42 15 24 H 0.41 1.53 8.75 -40.82 -0.36 1.17 15 25 H 0.13 0.84 7.46 -51.93 -0.39 0.45 15 26 H 0.10 0.87 8.14 -51.93 -0.42 0.44 15 27 H 0.09 0.92 8.14 -51.93 -0.42 0.50 15 28 H 0.10 0.96 7.33 -51.93 -0.38 0.58 15 29 H 0.10 0.86 8.14 -51.93 -0.42 0.44 15 LS Contribution 296.00 15.07 4.46 4.46 Total: -1.00 -45.28 296.00 -3.38 -48.66 The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 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 372.142 kcal (2) G-P(sol) polarization free energy of solvation -45.281 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 326.861 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.383 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.664 kcal (6) G-S(sol) free energy of system = (1) + (5) 323.478 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 REAL300032212832.mol2 30 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.4551 C 1.212831 1 0.000000 0 0.000000 0 1 0 0 0.4713 C 1.507005 1 119.998031 1 0.000000 0 2 1 0 0.3580 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 -0.0019 F 1.609990 1 89.999172 1 -44.999977 1 4 3 2 -0.0732 F 1.610061 1 90.000867 1 134.997511 1 4 3 2 -0.1990 F 1.610057 1 90.000803 1 45.000981 1 4 3 2 -0.2044 F 1.609979 1 90.004246 1 -135.001177 1 4 3 2 -0.2818 N 1.347773 1 120.004628 1 179.721224 1 2 1 3 -0.6858 C 1.464967 1 119.995254 1 0.025623 1 10 2 1 0.1053 C 1.539538 1 113.740916 1 108.322507 1 11 10 2 0.1000 N 1.475822 1 86.113224 1 90.737389 1 12 11 10 -0.6480 C 1.347814 1 134.490863 1 -155.362064 1 13 12 11 0.6272 O 1.216017 1 119.997306 1 0.025623 1 14 13 12 -0.4959 C 1.475092 1 120.003833 1 180.025623 1 14 13 12 -0.0511 N 1.311746 1 122.576729 1 0.289350 1 16 14 13 -0.4956 S 1.561936 1 108.935412 1 179.974377 1 17 16 14 0.3927 N 1.693314 1 97.399928 1 0.025623 1 18 17 16 -0.5964 C 1.309348 1 106.299099 1 -0.250388 1 19 18 17 0.3835 O 1.357928 1 123.736521 1 180.025623 1 20 19 18 -0.6577 C 1.475742 1 91.018038 1 24.641833 1 13 12 11 0.1163 H 1.090086 1 109.473518 1 119.996807 1 3 2 1 0.1783 H 1.089983 1 109.475846 1 -120.000309 1 3 2 1 0.1859 H 0.970003 1 119.998942 1 179.974377 1 10 2 1 0.4139 H 1.090003 1 112.951509 1 -23.409194 1 11 10 2 0.1291 H 1.090009 1 113.768121 1 -154.961767 1 12 11 10 0.0986 H 1.089918 1 113.770891 1 -23.562334 1 12 11 10 0.0865 H 1.089981 1 113.768250 1 -138.940258 1 22 13 12 0.0983 H 1.090046 1 113.773304 1 89.661269 1 22 13 12 0.1012 0 0.000000 0 0.000000 0 0.000000 0 0 0 0