Wall clock time and date at job start Wed Jan 15 2020 14:39:31 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 REAL300032576583.mol2 35 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 12 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 = 283.354685 kcal Electronic energy + Delta-G solvation = -33777.341111 eV Core-core repulsion = 28076.286330 eV Total energy + Delta-G solvation = -5701.054780 eV Dipole moment from CM2 point charges = 22.97036 debye Charge on system = -1 No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 25.16 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 -0.16 -1.78 9.48 37.16 0.35 -1.43 16 2 C 0.12 1.44 2.88 -67.93 -0.20 1.24 16 3 C 0.11 0.75 5.14 -4.04 -0.02 0.73 16 4 N -0.60 -3.55 2.77 -181.57 -0.50 -4.05 16 5 C 0.05 0.07 10.24 59.85 0.61 0.69 16 6 C 0.46 4.22 6.29 -10.98 -0.07 4.15 16 7 O -0.44 -6.20 9.78 5.55 0.05 -6.14 16 8 C 0.38 2.67 4.02 36.01 0.14 2.82 16 9 F -0.14 -2.91 16.66 2.25 0.04 -2.87 16 10 F -0.06 -1.14 13.71 2.25 0.03 -1.10 16 11 F -0.24 -3.72 15.88 2.25 0.04 -3.69 16 12 F -0.21 -3.65 15.87 2.25 0.04 -3.61 16 13 F -0.15 -2.47 13.71 2.25 0.03 -2.44 16 14 N -0.73 -12.47 4.48 -54.85 -0.25 -12.71 16 15 C 0.61 14.25 7.77 -12.48 -0.10 14.15 16 16 O -0.51 -13.43 15.38 -13.00 -0.20 -13.63 16 17 C -0.06 -1.64 6.69 -83.92 -0.56 -2.21 16 18 N -0.49 -11.89 10.83 24.02 0.26 -11.63 16 19 S 0.41 9.85 24.20 -107.50 -2.60 7.25 16 20 N -0.60 -17.81 12.18 28.50 0.35 -17.46 16 21 C 0.38 12.13 8.19 -17.49 -0.14 11.99 16 22 O -0.66 -23.88 17.64 -37.38 -0.66 -24.53 16 23 H 0.07 1.03 8.14 -51.93 -0.42 0.61 16 24 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 25 H 0.06 0.49 8.14 -51.93 -0.42 0.07 16 26 H 0.09 1.10 7.58 -51.93 -0.39 0.71 16 27 H 0.11 0.30 8.07 -51.93 -0.42 -0.11 16 28 H 0.10 0.77 7.42 -51.93 -0.39 0.39 16 29 H 0.08 -0.11 8.14 -51.93 -0.42 -0.53 16 30 H 0.07 -0.02 6.44 -51.93 -0.33 -0.36 16 31 H 0.10 0.13 8.07 -51.93 -0.42 -0.29 16 32 H 0.18 0.65 6.91 -51.93 -0.36 0.29 16 33 H 0.18 0.18 7.61 -51.93 -0.40 -0.22 16 34 H 0.41 7.21 5.31 -40.82 -0.22 6.99 16 LS Contribution 323.78 15.07 4.88 4.88 Total: -1.00 -48.77 323.78 -3.09 -51.86 The number of atoms in the molecule is 34 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 335.215 kcal (2) G-P(sol) polarization free energy of solvation -48.770 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 286.444 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.090 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.860 kcal (6) G-S(sol) free energy of system = (1) + (5) 283.355 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 REAL300032576583.mol2 35 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1626 C 1.530064 1 0.000000 0 0.000000 0 1 0 0 0.1246 C 1.529988 1 109.466226 1 0.000000 0 2 1 0 0.1117 N 1.465035 1 109.467954 1 174.999069 1 3 2 1 -0.5986 C 1.465017 1 120.001034 1 90.000702 1 4 3 2 0.0543 C 1.347785 1 120.001815 1 -89.997025 1 4 3 2 0.4592 O 1.212884 1 119.997120 1 -0.025623 1 6 4 3 -0.4423 C 1.507001 1 120.002779 1 180.025623 1 6 4 3 0.3767 Xx 1.809976 1 109.472537 1 179.974377 1 8 6 4 F 7.029434 1 134.405088 1 71.711902 1 2 1 3 -0.1364 F 1.609958 1 90.000493 1 44.995975 1 9 8 6 -0.0589 F 1.609958 1 89.999507 1 -135.004025 1 9 8 6 -0.2380 F 1.609950 1 90.001408 1 134.994636 1 9 8 6 -0.2103 F 1.610017 1 89.997703 1 -45.002890 1 9 8 6 -0.1461 N 1.464955 1 109.469949 1 120.000630 1 2 1 3 -0.7301 C 1.347787 1 119.999653 1 85.005727 1 15 2 1 0.6061 O 1.215892 1 119.998156 1 -0.025623 1 16 15 2 -0.5072 C 1.475131 1 119.996931 1 179.974377 1 16 15 2 -0.0613 N 1.311721 1 122.583778 1 0.287491 1 18 16 15 -0.4878 S 1.561852 1 108.938475 1 179.974377 1 19 18 16 0.4090 N 1.693441 1 97.401577 1 -0.025623 1 20 19 18 -0.6010 C 1.309291 1 106.292642 1 -0.242777 1 21 20 19 0.3840 O 1.357929 1 123.732751 1 180.025623 1 22 21 20 -0.6581 H 1.090012 1 109.470024 1 179.974377 1 1 2 3 0.0704 H 1.089931 1 109.469551 1 -59.999247 1 1 2 3 0.0594 H 1.090003 1 109.470499 1 59.999042 1 1 2 3 0.0641 H 1.090012 1 109.468015 1 -119.997919 1 2 1 3 0.0911 H 1.089967 1 109.477562 1 -65.004250 1 3 2 1 0.1069 H 1.090009 1 109.473170 1 55.004579 1 3 2 1 0.0998 H 1.089996 1 109.470825 1 89.996965 1 5 4 3 0.0777 H 1.089960 1 109.471660 1 -149.999076 1 5 4 3 0.0700 H 1.089996 1 109.470010 1 -29.997078 1 5 4 3 0.0985 H 1.089998 1 109.464239 1 -60.001646 1 8 6 4 0.1814 H 1.089966 1 109.474611 1 59.994522 1 8 6 4 0.1822 H 0.970032 1 119.999909 1 -95.003537 1 15 2 1 0.4114 0 0.000000 0 0.000000 0 0.000000 0 0 0 0