Wall clock time and date at job start Mon Jan 13 2020 20:36:54 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019940442.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 11 H 9 N 5 O F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 424.092385 kcal Electronic energy + Delta-G solvation = -28586.931567 eV Core-core repulsion = 23301.162675 eV Total energy + Delta-G solvation = -5285.768893 eV Dipole moment from CM2 point charges = 20.46827 debye Charge on system = -1 No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 322.077 amu Computer time = 4.57 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 -0.55 -19.69 16.12 -3.89 -0.06 -19.75 16 2 C 0.56 13.74 7.67 86.79 0.67 14.40 16 3 N -0.66 -15.63 5.37 -429.15 -2.30 -17.94 16 4 C 0.17 5.87 2.15 2.86 0.01 5.87 16 5 C 0.09 4.72 7.67 138.58 1.06 5.78 16 6 N -0.40 -22.99 12.25 -51.30 -0.63 -23.61 16 7 N -0.23 -14.07 13.47 37.02 0.50 -13.57 16 8 N -0.22 -13.70 13.47 37.02 0.50 -13.20 16 9 N -0.39 -21.71 12.43 -51.30 -0.64 -22.34 16 10 C -0.12 -2.97 10.16 30.60 0.31 -2.66 16 11 C -0.14 -4.10 9.69 30.59 0.30 -3.80 16 12 C -0.11 -1.48 5.87 -20.09 -0.12 -1.59 16 13 C 0.00 -0.02 9.54 22.53 0.21 0.20 16 14 C -0.10 -0.87 8.60 22.23 0.19 -0.68 16 15 C 0.38 5.93 4.83 22.33 0.11 6.04 16 16 F -0.06 -2.18 16.66 44.97 0.75 -1.43 16 17 F -0.21 -6.48 15.30 44.97 0.69 -5.79 16 18 F -0.11 -2.76 15.29 44.97 0.69 -2.07 16 19 F -0.22 -6.18 15.30 44.97 0.69 -5.49 16 20 F -0.25 -7.29 15.30 44.97 0.69 -6.60 16 21 C -0.11 -1.38 8.60 22.23 0.19 -1.18 16 22 C 0.00 0.03 9.60 22.53 0.22 0.25 16 23 H 0.42 5.68 6.88 -92.71 -0.64 5.04 16 24 H 0.09 2.44 8.14 -2.39 -0.02 2.42 16 25 H 0.16 2.05 8.14 -2.39 -0.02 2.03 16 26 H 0.13 2.83 8.14 -2.38 -0.02 2.81 16 27 H 0.08 2.84 8.07 -2.39 -0.02 2.82 16 28 H 0.22 -0.43 6.42 -2.91 -0.02 -0.44 16 29 H 0.21 1.06 7.38 -2.91 -0.02 1.03 16 30 H 0.19 2.21 7.38 -2.91 -0.02 2.19 16 31 H 0.19 2.32 7.65 -2.91 -0.02 2.30 16 Total: -1.00 -92.19 303.56 3.21 -88.98 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 513.068 kcal (2) G-P(sol) polarization free energy of solvation -92.189 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 420.879 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.213 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -88.976 kcal (6) G-S(sol) free energy of system = (1) + (5) 424.092 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019940442.mol2 32 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5484 C 1.215551 1 0.000000 0 0.000000 0 1 0 0 0.5560 N 1.347767 1 120.002435 1 0.000000 0 2 1 0 -0.6620 C 1.465056 1 119.995199 1 -5.087018 1 3 2 1 0.1744 C 1.506943 1 115.551771 1 80.436177 1 4 3 2 0.0940 N 1.320999 1 126.539152 1 -123.558529 1 5 4 3 -0.3952 N 1.289412 1 107.648035 1 179.974377 1 6 5 4 -0.2250 N 1.287890 1 108.890592 1 0.025623 1 7 6 5 -0.2231 N 1.289436 1 108.888933 1 -0.251524 1 8 7 6 -0.3924 C 1.530052 1 117.494506 1 -133.853485 1 4 3 2 -0.1233 C 1.529984 1 117.497586 1 -65.234583 1 4 3 2 -0.1418 C 1.478511 1 119.999626 1 179.725474 1 2 1 3 -0.1083 C 1.395781 1 120.143548 1 -179.719522 1 12 2 1 -0.0027 C 1.379583 1 119.851463 1 179.974377 1 13 12 2 -0.1029 C 1.383544 1 120.145681 1 0.025623 1 14 13 12 0.3783 Xx 1.809997 1 119.855213 1 180.025623 1 15 14 13 F 7.667726 1 120.000085 1 179.711114 1 2 1 3 -0.0649 F 1.609928 1 90.001207 1 134.995803 1 16 15 14 -0.2114 F 1.609993 1 89.999656 1 -45.001648 1 16 15 14 -0.1110 F 1.609964 1 90.002506 1 -134.999260 1 16 15 14 -0.2193 F 1.610035 1 89.998357 1 44.998412 1 16 15 14 -0.2501 C 1.383575 1 120.292667 1 -0.025623 1 15 14 13 -0.1093 C 1.379576 1 120.146839 1 -0.253267 1 22 15 14 0.0025 H 0.969975 1 120.001944 1 174.907308 1 3 2 1 0.4219 H 1.089939 1 117.494470 1 -145.018051 1 10 4 3 0.0876 H 1.090010 1 117.496710 1 -0.025623 1 10 4 3 0.1551 H 1.090057 1 117.495363 1 0.025623 1 11 4 3 0.1251 H 1.089936 1 117.499476 1 145.025567 1 11 4 3 0.0807 H 1.080009 1 120.072169 1 -0.052516 1 13 12 2 0.2207 H 1.080009 1 119.925860 1 179.974377 1 14 13 12 0.2072 H 1.080077 1 119.927890 1 180.025623 1 22 15 14 0.1940 H 1.079971 1 120.076234 1 180.025623 1 23 22 15 0.1937 0 0.000000 0 0.000000 0 0.000000 0 0 0 0