Wall clock time and date at job start Wed Jan 15 2020 12:58:48 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 REAL300032032772.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 = 267.372883 kcal Electronic energy + Delta-G solvation = -30998.111306 eV Core-core repulsion = 25296.363503 eV Total energy + Delta-G solvation = -5701.747803 eV Dipole moment from CM2 point charges = 26.93720 debye Charge on system = -1 No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 15.74 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 -1.66 9.48 37.16 0.35 -1.30 16 2 C 0.15 1.61 2.57 -67.93 -0.17 1.44 16 3 C -0.14 -0.72 4.87 -26.73 -0.13 -0.85 16 4 C 0.12 0.80 5.56 -4.04 -0.02 0.78 16 5 N -0.71 -2.02 5.56 -60.30 -0.33 -2.36 16 6 C 0.46 2.72 7.15 -10.98 -0.08 2.64 16 7 O -0.45 -5.63 12.46 5.56 0.07 -5.56 16 8 C 0.36 0.95 5.47 36.01 0.20 1.15 16 9 F 0.00 0.05 16.66 2.25 0.04 0.09 16 10 F -0.21 -2.52 15.88 2.25 0.04 -2.49 16 11 F -0.07 -0.99 13.71 2.25 0.03 -0.96 16 12 F -0.19 -2.79 13.71 2.25 0.03 -2.76 16 13 F -0.30 -3.68 15.87 2.25 0.04 -3.65 16 14 N -0.73 -11.17 4.53 -54.85 -0.25 -11.42 16 15 C 0.61 13.82 7.77 -12.48 -0.10 13.73 16 16 O -0.50 -13.31 15.38 -13.01 -0.20 -13.51 16 17 C -0.05 -1.40 6.69 -83.92 -0.56 -1.96 16 18 N -0.50 -11.13 10.83 24.03 0.26 -10.87 16 19 S 0.39 8.67 24.20 -107.50 -2.60 6.07 16 20 N -0.60 -17.24 12.18 28.50 0.35 -16.89 16 21 C 0.38 11.93 8.19 -17.49 -0.14 11.78 16 22 O -0.66 -23.85 17.64 -37.36 -0.66 -24.51 16 23 H 0.06 0.51 8.14 -51.93 -0.42 0.09 16 24 H 0.06 0.47 8.14 -51.93 -0.42 0.05 16 25 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 26 H 0.09 1.20 7.58 -51.93 -0.39 0.80 16 27 H 0.09 0.23 8.14 -51.93 -0.42 -0.19 16 28 H 0.08 0.30 8.14 -51.93 -0.42 -0.12 16 29 H 0.09 0.87 7.75 -51.93 -0.40 0.47 16 30 H 0.08 0.72 8.14 -51.93 -0.42 0.29 16 31 H 0.41 -0.85 8.47 -40.82 -0.35 -1.19 16 32 H 0.18 -0.47 7.65 -51.93 -0.40 -0.87 16 33 H 0.18 -0.39 7.65 -51.93 -0.40 -0.79 16 34 H 0.40 5.45 8.09 -40.82 -0.33 5.12 16 LS Contribution 332.40 15.07 5.01 5.01 Total: -1.00 -48.56 332.40 -3.65 -52.21 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 319.581 kcal (2) G-P(sol) polarization free energy of solvation -48.558 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 271.022 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.649 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.208 kcal (6) G-S(sol) free energy of system = (1) + (5) 267.373 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 REAL300032032772.mol2 35 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1624 C 1.530064 1 0.000000 0 0.000000 0 1 0 0 0.1476 C 1.529974 1 109.471270 1 0.000000 0 2 1 0 -0.1366 C 1.530015 1 109.470488 1 -174.997628 1 3 2 1 0.1164 N 1.464955 1 109.469069 1 180.025623 1 4 3 2 -0.7063 C 1.347831 1 119.998229 1 179.974377 1 5 4 3 0.4607 O 1.212724 1 120.000569 1 0.025623 1 6 5 4 -0.4477 C 1.507029 1 119.999492 1 180.025623 1 6 5 4 0.3577 Xx 1.809991 1 109.471747 1 180.025623 1 8 6 5 F 8.979306 1 149.726108 1 -6.451062 1 2 1 3 0.0031 F 1.610017 1 89.998767 1 -134.998147 1 9 8 6 -0.2059 F 1.610041 1 90.001066 1 44.998403 1 9 8 6 -0.0721 F 1.610008 1 89.995676 1 -44.999208 1 9 8 6 -0.1872 F 1.609917 1 90.000608 1 134.999775 1 9 8 6 -0.2954 N 1.464998 1 109.472487 1 120.005105 1 2 1 3 -0.7300 C 1.347700 1 120.002565 1 84.998464 1 15 2 1 0.6075 O 1.215916 1 120.001487 1 -0.025623 1 16 15 2 -0.5011 C 1.475105 1 120.002536 1 180.025623 1 16 15 2 -0.0542 N 1.311817 1 122.577122 1 0.285930 1 18 16 15 -0.4994 S 1.561948 1 108.935685 1 179.974377 1 19 18 16 0.3918 N 1.693431 1 97.399275 1 0.025623 1 20 19 18 -0.5981 C 1.309274 1 106.299172 1 -0.248726 1 21 20 19 0.3836 O 1.357866 1 123.738181 1 180.025623 1 22 21 20 -0.6584 H 1.090012 1 109.470024 1 -60.004257 1 1 2 3 0.0562 H 1.089931 1 109.469551 1 60.000114 1 1 2 3 0.0625 H 1.090003 1 109.470499 1 179.974377 1 1 2 3 0.0678 H 1.090012 1 109.469980 1 -120.001317 1 2 1 3 0.0928 H 1.089976 1 109.471917 1 -54.996081 1 3 2 1 0.0884 H 1.089983 1 109.469344 1 65.002383 1 3 2 1 0.0799 H 1.089976 1 109.472502 1 -59.998811 1 4 3 2 0.0872 H 1.089983 1 109.472516 1 60.001954 1 4 3 2 0.0845 H 0.969977 1 120.005010 1 -0.025623 1 5 4 3 0.4071 H 1.090019 1 109.467103 1 -60.000034 1 8 6 5 0.1825 H 1.089983 1 109.470897 1 60.002001 1 8 6 5 0.1754 H 0.970053 1 119.993736 1 -95.000880 1 15 2 1 0.4021 0 0.000000 0 0.000000 0 0.000000 0 0 0 0