Wall clock time and date at job start Mon Jan 13 2020 21:21:43 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020067230.mol2 27 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 6 N 4 O 2 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 343.758921 kcal Electronic energy + Delta-G solvation = -24904.454181 eV Core-core repulsion = 19801.246865 eV Total energy + Delta-G solvation = -5103.207316 eV Dipole moment from CM2 point charges = 19.30086 debye Charge on system = -1 No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 297.050 amu Computer time = 18.60 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 -0.50 -11.44 16.14 19.92 0.32 -11.12 15 2 C 0.52 10.35 7.90 70.33 0.56 10.91 15 3 O -0.35 -9.91 9.46 -56.19 -0.53 -10.44 15 4 C 0.20 6.88 6.10 71.24 0.43 7.32 15 5 C 0.05 2.35 8.00 138.59 1.11 3.46 15 6 N -0.38 -20.78 12.43 -51.29 -0.64 -21.42 15 7 N -0.21 -12.25 13.47 37.02 0.50 -11.76 15 8 N -0.21 -12.25 13.47 37.02 0.50 -11.76 15 9 N -0.38 -20.79 12.43 -51.29 -0.64 -21.42 15 10 C -0.10 -1.13 5.87 -20.10 -0.12 -1.25 15 11 C 0.01 0.12 9.62 22.54 0.22 0.33 15 12 C -0.11 -1.21 8.60 22.23 0.19 -1.01 15 13 C 0.37 5.16 4.83 22.33 0.11 5.26 15 14 F -0.21 -7.90 16.66 44.97 0.75 -7.15 15 15 F -0.16 -4.19 15.29 44.97 0.69 -3.50 15 16 F -0.16 -4.56 15.30 44.97 0.69 -3.87 15 17 F -0.15 -4.13 15.30 44.97 0.69 -3.45 15 18 F -0.16 -4.61 15.30 44.97 0.69 -3.93 15 19 C -0.10 -0.74 8.60 22.23 0.19 -0.55 15 20 C 0.03 0.15 9.60 22.54 0.22 0.37 15 21 H 0.10 3.15 8.14 -2.39 -0.02 3.14 15 22 H 0.10 3.16 8.14 -2.38 -0.02 3.14 15 23 H 0.20 1.96 7.61 -2.91 -0.02 1.94 15 24 H 0.20 1.89 7.38 -2.91 -0.02 1.86 15 25 H 0.21 0.82 7.38 -2.91 -0.02 0.80 15 26 H 0.22 0.11 7.65 -2.91 -0.02 0.09 15 Total: -1.00 -79.80 270.64 5.79 -74.01 The number of atoms in the molecule is 26 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 417.771 kcal (2) G-P(sol) polarization free energy of solvation -79.804 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 337.968 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.791 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -74.012 kcal (6) G-S(sol) free energy of system = (1) + (5) 343.759 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020067230.mol2 27 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5025 C 1.214731 1 0.000000 0 0.000000 0 1 0 0 0.5179 O 1.347097 1 120.000819 1 0.000000 0 2 1 0 -0.3514 C 1.452018 1 116.996235 1 -0.025623 1 3 2 1 0.2012 C 1.507087 1 109.470949 1 180.025623 1 4 3 2 0.0484 N 1.321003 1 126.532508 1 -89.681972 1 5 4 3 -0.3831 N 1.289455 1 107.638639 1 179.974377 1 6 5 4 -0.2093 N 1.287863 1 108.893964 1 0.025623 1 7 6 5 -0.2093 N 1.289421 1 108.891060 1 -0.251212 1 8 7 6 -0.3832 C 1.477249 1 120.002886 1 179.719483 1 2 1 3 -0.1014 C 1.396284 1 120.150644 1 -179.728646 1 10 2 1 0.0117 C 1.379417 1 119.844701 1 180.025623 1 11 10 2 -0.1131 C 1.383688 1 120.153374 1 0.025623 1 12 11 10 0.3675 Xx 1.809979 1 119.848904 1 180.025623 1 13 12 11 F 7.666630 1 120.001272 1 179.712601 1 2 1 3 -0.2117 F 1.610023 1 90.000956 1 135.003752 1 14 13 12 -0.1567 F 1.609988 1 90.002150 1 -44.997459 1 14 13 12 -0.1601 F 1.609966 1 90.001998 1 -134.997255 1 14 13 12 -0.1549 F 1.609993 1 90.002845 1 45.001797 1 14 13 12 -0.1617 C 1.383684 1 120.304115 1 0.025623 1 13 12 11 -0.1042 C 1.379472 1 120.145975 1 -0.283522 1 20 13 12 0.0286 H 1.089976 1 109.476297 1 -59.994858 1 4 3 2 0.1021 H 1.090044 1 109.467698 1 60.009181 1 4 3 2 0.1022 H 1.079924 1 120.078130 1 -0.025623 1 11 10 2 0.1984 H 1.080069 1 119.925343 1 179.974377 1 12 11 10 0.1956 H 1.079970 1 119.928047 1 179.974377 1 20 13 12 0.2081 H 1.080051 1 120.072484 1 180.025623 1 21 20 13 0.2208 0 0.000000 0 0.000000 0 0.000000 0 0 0 0