Wall clock time and date at job start Mon Jan 13 2020 21:19:38 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020064079.mol2 30 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 7 N 5 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 456.048279 kcal Electronic energy + Delta-G solvation = -26409.141742 eV Core-core repulsion = 21342.526091 eV Total energy + Delta-G solvation = -5066.615651 eV Dipole moment from CM2 point charges = 21.82628 debye Charge on system = -1 No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 316.062 amu Computer time = 7.84 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 F -0.16 -4.40 15.29 44.97 0.69 -3.72 15 2 F -0.16 -4.32 15.30 44.97 0.69 -3.63 15 3 F -0.16 -4.34 15.31 44.97 0.69 -3.65 15 4 F -0.16 -4.40 15.31 44.97 0.69 -3.71 15 5 F -0.22 -8.12 16.66 44.97 0.75 -7.37 15 6 C 0.33 3.88 4.83 22.31 0.11 3.99 15 7 C -0.10 -0.63 8.60 22.24 0.19 -0.43 15 8 C -0.04 -0.08 9.44 22.49 0.21 0.13 15 9 C 0.00 0.00 5.88 -20.05 -0.12 -0.12 15 10 C -0.11 -1.31 5.90 -19.92 -0.12 -1.43 15 11 C -0.03 -0.42 9.52 22.65 0.22 -0.21 15 12 C -0.15 -4.10 9.72 22.53 0.22 -3.88 15 13 C 0.22 8.67 6.75 41.98 0.28 8.96 15 14 C 0.08 4.27 8.02 137.37 1.10 5.37 15 15 N -0.37 -20.78 12.12 -52.26 -0.63 -21.41 15 16 N -0.21 -12.49 13.45 37.02 0.50 -11.99 15 17 N -0.21 -13.22 13.45 37.02 0.50 -12.73 15 18 N -0.37 -21.80 12.45 -52.26 -0.65 -22.45 15 19 N -0.50 -16.98 10.27 -183.98 -1.89 -18.87 15 20 C 0.13 2.33 10.59 85.02 0.90 3.24 15 21 C -0.04 -0.02 9.44 22.49 0.21 0.19 15 22 C -0.10 -0.53 8.60 22.24 0.19 -0.34 15 23 H 0.19 1.00 7.38 -2.92 -0.02 0.98 15 24 H 0.21 -0.73 6.23 -2.91 -0.02 -0.75 15 25 H 0.20 0.39 6.31 -2.91 -0.02 0.37 15 26 H 0.14 4.02 7.86 -2.91 -0.02 3.99 15 27 H 0.20 1.76 6.21 -2.91 -0.02 1.75 15 28 H 0.22 -1.37 6.26 -2.91 -0.02 -1.38 15 29 H 0.19 0.76 7.38 -2.91 -0.02 0.74 15 Total: -1.00 -92.95 284.55 4.59 -88.37 The number of atoms in the molecule is 29 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 544.415 kcal (2) G-P(sol) polarization free energy of solvation -92.952 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 451.463 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.585 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -88.367 kcal (6) G-S(sol) free energy of system = (1) + (5) 456.048 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020064079.mol2 30 F 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1620 Xx 1.610018 1 0.000000 0 0.000000 0 1 0 0 F 1.609947 1 179.974377 1 0.000000 0 2 1 0 -0.1611 F 1.609969 1 89.996916 1 0.448893 1 2 1 3 -0.1616 F 1.610041 1 90.000592 1 -179.551059 1 2 1 3 -0.1617 F 1.609972 1 89.998201 1 90.448995 1 2 1 3 -0.2186 C 1.809995 1 89.997358 1 -89.550709 1 2 1 3 0.3256 C 1.383307 1 119.876468 1 -44.732489 1 7 2 1 -0.1012 C 1.380143 1 120.123206 1 180.025623 1 8 7 2 -0.0424 C 1.393730 1 119.873526 1 0.025623 1 9 8 7 0.0006 C 1.483261 1 120.122329 1 180.025623 1 10 9 8 -0.1134 C 1.398492 1 120.439081 1 -179.726749 1 11 10 9 -0.0315 C 1.381894 1 118.402876 1 180.025623 1 12 11 10 -0.1509 C 1.393619 1 119.198635 1 0.025623 1 13 12 11 0.2231 C 1.483653 1 119.593099 1 180.025623 1 14 13 12 0.0805 N 1.328950 1 126.665633 1 0.311011 1 15 14 13 -0.3721 N 1.289346 1 107.545188 1 179.974377 1 16 15 14 -0.2065 N 1.287310 1 109.120207 1 -0.025623 1 17 16 15 -0.2144 N 1.289337 1 109.124749 1 -0.249613 1 18 17 16 -0.3690 N 1.327089 1 120.814341 1 0.025623 1 14 13 12 -0.5011 C 1.315692 1 121.744676 1 -0.303749 1 20 14 13 0.1258 C 1.393660 1 119.755210 1 -0.025623 1 10 9 8 -0.0385 C 1.380161 1 119.873458 1 -0.273526 1 22 10 9 -0.1004 H 1.079904 1 119.936578 1 -0.025623 1 8 7 2 0.1926 H 1.080022 1 120.060280 1 179.974377 1 9 8 7 0.2089 H 1.079927 1 120.801572 1 -0.025623 1 12 11 10 0.1967 H 1.080014 1 120.402316 1 179.974377 1 13 12 11 0.1431 H 1.079986 1 119.640671 1 180.025623 1 21 20 14 0.1998 H 1.079969 1 120.067499 1 179.974377 1 22 10 9 0.2151 H 1.080000 1 119.940123 1 179.974377 1 23 22 10 0.1948 0 0.000000 0 0.000000 0 0.000000 0 0 0 0