Wall clock time and date at job start Wed Jan 15 2020 13:18:39 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011087073.mol2 32 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 9 N 3 O 2 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 302.068218 kcal Electronic energy + Delta-G solvation = -27877.321149 eV Core-core repulsion = 22553.968140 eV Total energy + Delta-G solvation = -5323.353009 eV Dipole moment from CM2 point charges = 35.75454 debye Charge on system = -1 No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 322.071 amu Computer time = 14.88 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 -0.71 -54.28 17.80 17.77 0.32 -53.96 16 2 C 0.52 35.91 8.03 70.28 0.56 36.48 16 3 O -0.71 -50.32 17.28 17.79 0.31 -50.01 16 4 C -0.07 -3.60 6.83 41.91 0.29 -3.31 16 5 C -0.05 -1.91 9.71 22.75 0.22 -1.69 16 6 C -0.16 -4.02 9.39 22.61 0.21 -3.81 16 7 C 0.34 9.12 7.74 133.22 1.03 10.15 16 8 N -0.70 -9.26 5.70 -348.51 -1.99 -11.25 16 9 C 0.16 0.35 5.03 85.63 0.43 0.78 16 10 C -0.04 -0.01 5.25 -19.87 -0.10 -0.11 16 11 C -0.05 0.37 9.70 22.27 0.22 0.59 16 12 C -0.03 0.24 10.05 22.27 0.22 0.46 16 13 C -0.10 -0.24 8.62 22.27 0.19 -0.05 16 14 C 0.34 4.07 4.82 22.27 0.11 4.18 16 15 F -0.08 -2.63 16.68 44.97 0.75 -1.88 16 16 F -0.11 -2.75 15.31 44.97 0.69 -2.06 16 17 F -0.22 -6.83 15.31 44.97 0.69 -6.14 16 18 F -0.25 -7.04 15.32 44.97 0.69 -6.35 16 19 F -0.22 -6.36 15.31 44.97 0.69 -5.67 16 20 C -0.11 -0.84 8.28 22.27 0.18 -0.66 16 21 N -0.35 -13.89 11.55 -55.19 -0.64 -14.53 16 22 N -0.20 -10.58 11.27 -48.61 -0.55 -11.13 16 23 H 0.16 5.84 7.71 -2.91 -0.02 5.82 16 24 H 0.21 2.24 6.80 -2.91 -0.02 2.22 16 25 H 0.41 5.22 8.59 -92.71 -0.80 4.42 16 26 H 0.10 0.18 7.89 -2.39 -0.02 0.17 16 27 H 0.14 -0.55 7.89 -2.39 -0.02 -0.57 16 28 H 0.21 -2.79 8.06 -2.91 -0.02 -2.81 16 29 H 0.23 -3.62 8.06 -2.91 -0.02 -3.64 16 30 H 0.19 0.31 7.40 -2.91 -0.02 0.29 16 31 H 0.17 1.91 7.40 -2.92 -0.02 1.89 16 Total: -1.00 -115.73 304.75 3.56 -112.17 The number of atoms in the molecule is 31 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 414.240 kcal (2) G-P(sol) polarization free energy of solvation -115.728 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 298.513 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.556 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.172 kcal (6) G-S(sol) free energy of system = (1) + (5) 302.068 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011087073.mol2 32 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.7119 C 1.223031 1 0.000000 0 0.000000 0 1 0 0 0.5237 O 1.222963 1 119.997516 1 0.000000 0 2 1 0 -0.7112 C 1.475502 1 120.000226 1 179.733407 1 2 1 3 -0.0668 C 1.401568 1 120.104130 1 -179.721665 1 4 2 1 -0.0493 C 1.382879 1 118.003855 1 179.974377 1 5 4 2 -0.1624 C 1.395894 1 118.042412 1 -0.025623 1 6 5 4 0.3405 N 1.383784 1 120.035330 1 180.025623 1 7 6 5 -0.7003 C 1.465001 1 120.002910 1 0.025623 1 8 7 6 0.1561 C 1.506978 1 109.473002 1 179.974377 1 9 8 7 -0.0447 C 1.382087 1 119.998753 1 -89.727204 1 10 9 8 -0.0550 C 1.382645 1 119.998414 1 179.974377 1 11 10 9 -0.0329 C 1.382096 1 119.998896 1 -0.025623 1 12 11 10 -0.1046 C 1.382555 1 120.001952 1 -0.029283 1 13 12 11 0.3412 Xx 1.809996 1 119.998490 1 179.974377 1 14 13 12 F 9.077690 1 134.177496 1 -140.066775 1 6 1 2 -0.0760 F 1.609970 1 90.000235 1 -45.001251 1 15 14 13 -0.1137 F 1.609963 1 90.001620 1 135.004623 1 15 14 13 -0.2161 F 1.609964 1 90.004246 1 45.001128 1 15 14 13 -0.2490 F 1.610052 1 89.999308 1 -134.997148 1 15 14 13 -0.2222 C 1.382136 1 120.002134 1 -0.179964 1 14 13 12 -0.1062 N 1.329689 1 119.922761 1 0.025623 1 7 6 5 -0.3457 N 1.283664 1 122.156905 1 -0.275113 1 22 7 6 -0.2023 H 1.080025 1 120.996125 1 -0.050851 1 5 4 2 0.1599 H 1.079952 1 120.980983 1 179.974377 1 6 5 4 0.2068 H 0.970000 1 120.000038 1 180.025623 1 8 7 6 0.4138 H 1.090018 1 109.470610 1 -60.000470 1 9 8 7 0.0982 H 1.089984 1 109.472835 1 59.997253 1 9 8 7 0.1359 H 1.079981 1 120.004402 1 -0.025623 1 11 10 9 0.2102 H 1.079996 1 119.995624 1 179.974377 1 12 11 10 0.2292 H 1.080043 1 119.997469 1 179.974377 1 13 12 11 0.1869 H 1.079909 1 120.001289 1 179.974377 1 21 14 13 0.1679 0 0.000000 0 0.000000 0 0.000000 0 0 0 0