Wall clock time and date at job start Mon Jan 13 2020 18:37:06 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 REAL300019734537.mol2 36 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 12 H 14 N 5 O 3 F 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 109.600964 kcal Electronic energy + Delta-G solvation = -25506.408468 eV Core-core repulsion = 21305.571843 eV Total energy + Delta-G solvation = -4200.836625 eV Dipole moment from CM2 point charges = 18.97977 debye Charge on system = -1 No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.122 amu Computer time = 0.77 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 -0.15 -1.63 9.91 37.16 0.37 -1.26 16 2 C -0.12 -1.52 5.82 -26.73 -0.16 -1.68 16 3 C -0.12 -1.90 4.74 -26.73 -0.13 -2.02 16 4 C 0.26 5.23 2.51 -69.09 -0.17 5.06 16 5 N -0.69 -11.62 4.47 -55.92 -0.25 -11.87 16 6 C 0.56 9.57 7.73 -12.38 -0.10 9.48 16 7 O -0.50 -10.62 14.99 5.30 0.08 -10.54 16 8 C -0.12 -1.51 5.87 -104.96 -0.62 -2.13 16 9 C -0.05 -0.56 9.24 -38.86 -0.36 -0.92 16 10 C 0.30 3.22 9.79 -38.73 -0.38 2.84 16 11 O -0.64 -10.51 17.23 -57.73 -0.99 -11.50 16 12 O -0.67 -10.45 17.23 -57.73 -0.99 -11.44 16 13 C -0.06 -0.43 9.74 -39.19 -0.38 -0.81 16 14 C -0.12 -0.78 10.00 -39.62 -0.40 -1.18 16 15 C 0.17 1.85 7.29 -38.81 -0.28 1.57 16 16 F -0.09 -1.16 15.54 2.25 0.03 -1.13 16 17 C 0.04 1.07 7.16 -156.72 -1.12 -0.06 16 18 N -0.38 -11.00 12.43 32.43 0.40 -10.60 16 19 N -0.20 -6.23 13.47 60.35 0.81 -5.42 16 20 N -0.20 -6.27 13.47 60.35 0.81 -5.46 16 21 N -0.38 -11.35 12.43 32.43 0.40 -10.95 16 22 H 0.05 0.59 8.14 -51.93 -0.42 0.17 16 23 H 0.05 0.58 8.14 -51.93 -0.42 0.16 16 24 H 0.05 0.49 8.14 -51.93 -0.42 0.07 16 25 H 0.06 0.68 7.75 -51.93 -0.40 0.28 16 26 H 0.06 0.78 8.14 -51.92 -0.42 0.36 16 27 H 0.08 1.39 8.14 -51.93 -0.42 0.97 16 28 H 0.07 1.19 8.14 -51.93 -0.42 0.77 16 29 H 0.10 2.04 7.58 -51.93 -0.39 1.65 16 30 H 0.40 5.55 6.63 -40.82 -0.27 5.28 16 31 H 0.18 1.97 6.10 -52.49 -0.32 1.65 16 32 H 0.34 4.47 8.90 45.56 0.41 4.87 16 33 H 0.33 4.29 8.90 45.56 0.41 4.69 16 34 H 0.18 1.07 7.76 -52.49 -0.41 0.67 16 35 H 0.18 0.50 8.06 -52.49 -0.42 0.08 16 LS Contribution 321.59 15.07 4.85 4.85 Total: -1.00 -41.01 321.59 -2.51 -43.52 The number of atoms in the molecule is 35 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 153.122 kcal (2) G-P(sol) polarization free energy of solvation -41.011 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.111 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.510 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.521 kcal (6) G-S(sol) free energy of system = (1) + (5) 109.601 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 REAL300019734537.mol2 36 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1509 C 1.530020 1 0.000000 0 0.000000 0 1 0 0 -0.1238 C 1.529963 1 109.472711 1 0.000000 0 2 1 0 -0.1179 C 1.530036 1 109.473534 1 179.974377 1 3 2 1 0.2636 N 1.464966 1 109.466164 1 64.994740 1 4 3 2 -0.6946 C 1.347781 1 119.998542 1 -155.001209 1 5 4 3 0.5599 O 1.215691 1 120.002183 1 0.025623 1 6 5 4 -0.4991 C 1.477212 1 119.999139 1 180.025623 1 6 5 4 -0.1211 C 1.392763 1 120.109620 1 -0.025623 1 8 6 5 -0.0509 C 1.391541 1 119.759672 1 180.025623 1 9 8 6 0.2953 Xx 1.569935 1 120.013955 1 180.025623 1 10 9 8 O 1.420063 1 120.003772 1 -0.025623 1 11 10 9 -0.6430 O 1.420064 1 119.999383 1 179.974377 1 11 10 9 -0.6699 C 1.396162 1 119.969247 1 -0.025623 1 10 9 8 -0.0586 C 1.379011 1 120.217322 1 0.025623 1 14 10 9 -0.1218 C 1.384808 1 120.243519 1 -0.025623 1 15 14 10 0.1741 F 1.351027 1 119.985059 1 -179.721277 1 16 15 14 -0.0876 C 1.506889 1 109.473676 1 -175.002636 1 4 3 2 0.0398 N 1.321098 1 126.539666 1 -75.308913 1 18 4 3 -0.3801 N 1.289334 1 107.643071 1 179.872727 1 19 18 4 -0.1977 N 1.287830 1 108.896288 1 0.392697 1 20 19 18 -0.1963 N 1.289394 1 108.890218 1 -0.246198 1 21 20 19 -0.3754 H 1.089989 1 109.471753 1 -59.996337 1 1 2 3 0.0539 H 1.090050 1 109.467549 1 59.999466 1 1 2 3 0.0537 H 1.089949 1 109.470635 1 180.025623 1 1 2 3 0.0511 H 1.089989 1 109.471753 1 -120.003663 1 2 1 3 0.0601 H 1.090124 1 109.467056 1 119.996789 1 2 1 3 0.0636 H 1.089989 1 109.473200 1 59.997223 1 3 2 1 0.0806 H 1.090000 1 109.468318 1 -60.001545 1 3 2 1 0.0724 H 1.089979 1 109.469173 1 -55.000911 1 4 3 2 0.0995 H 0.969999 1 120.003128 1 25.006469 1 5 4 3 0.3988 H 1.080019 1 120.120925 1 -0.025623 1 9 8 6 0.1826 H 0.966978 1 114.001856 1 180.025623 1 12 11 10 0.3376 H 0.966960 1 113.995799 1 179.974377 1 13 11 10 0.3340 H 1.080019 1 119.891189 1 180.025623 1 14 10 9 0.1839 H 1.079957 1 119.876420 1 179.974377 1 15 14 10 0.1843 0 0.000000 0 0.000000 0 0.000000 0 0 0 0