Wall clock time and date at job start Mon Jan 13 2020 18:12:02 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 REAL300019697353.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 11 N 5 O 2 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 402.720104 kcal Electronic energy + Delta-G solvation = -33862.958741 eV Core-core repulsion = 28102.043265 eV Total energy + Delta-G solvation = -5760.915475 eV Dipole moment from CM2 point charges = 17.89664 debye Charge on system = -1 No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 352.092 amu Computer time = 10.76 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 -0.52 -6.49 16.36 5.32 0.09 -6.40 16 2 C 0.57 5.86 7.36 -12.33 -0.09 5.77 16 3 C -0.11 -0.91 5.18 -104.97 -0.54 -1.45 16 4 C -0.04 -0.29 7.41 -39.18 -0.29 -0.58 16 5 C -0.11 -0.96 8.60 -39.64 -0.34 -1.30 16 6 C 0.38 4.01 4.83 -39.49 -0.19 3.82 16 7 F -0.01 -0.14 16.66 2.25 0.04 -0.10 16 8 F -0.19 -2.85 15.29 2.25 0.03 -2.82 16 9 F -0.11 -1.76 15.30 2.25 0.03 -1.72 16 10 F -0.23 -3.61 15.30 2.25 0.03 -3.58 16 11 F -0.24 -3.87 15.30 2.25 0.03 -3.83 16 12 C -0.11 -0.86 8.60 -39.64 -0.34 -1.20 16 13 C -0.02 -0.10 9.63 -39.19 -0.38 -0.48 16 14 N -0.60 -6.60 3.01 -173.13 -0.52 -7.13 16 15 C 0.08 0.78 6.65 -3.54 -0.02 0.75 16 16 C 0.05 0.53 6.98 37.31 0.26 0.79 16 17 O -0.36 -6.23 10.37 -35.23 -0.37 -6.59 16 18 C 0.20 3.67 3.35 -27.51 -0.09 3.57 16 19 C 0.05 1.17 7.25 -156.72 -1.14 0.04 16 20 N -0.36 -9.84 12.43 32.44 0.40 -9.44 16 21 N -0.19 -5.66 13.47 60.35 0.81 -4.85 16 22 N -0.19 -5.55 13.47 60.35 0.81 -4.74 16 23 N -0.37 -10.29 12.43 32.44 0.40 -9.88 16 24 C 0.07 0.96 4.29 -3.32 -0.01 0.94 16 25 H 0.18 1.19 6.35 -52.49 -0.33 0.86 16 26 H 0.19 1.51 7.38 -52.48 -0.39 1.12 16 27 H 0.19 1.18 7.38 -52.49 -0.39 0.79 16 28 H 0.18 0.79 8.04 -52.49 -0.42 0.37 16 29 H 0.10 0.95 7.06 -51.93 -0.37 0.58 16 30 H 0.08 0.80 8.14 -51.93 -0.42 0.38 16 31 H 0.06 0.60 8.14 -51.93 -0.42 0.17 16 32 H 0.11 0.98 8.14 -51.93 -0.42 0.56 16 33 H 0.07 1.25 8.14 -51.93 -0.42 0.82 16 34 H 0.10 1.32 8.01 -51.93 -0.42 0.91 16 35 H 0.10 1.17 4.89 -51.93 -0.25 0.91 16 LS Contribution 321.19 15.07 4.84 4.84 Total: -1.00 -37.30 321.19 -0.79 -38.09 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 440.809 kcal (2) G-P(sol) polarization free energy of solvation -37.299 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 403.510 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.790 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.089 kcal (6) G-S(sol) free energy of system = (1) + (5) 402.720 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 REAL300019697353.mol2 36 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5230 C 1.215521 1 0.000000 0 0.000000 0 1 0 0 0.5664 C 1.478446 1 120.002656 1 0.000000 0 2 1 0 -0.1111 C 1.395799 1 120.140071 1 -141.845165 1 3 2 1 -0.0383 C 1.379549 1 119.847961 1 180.025623 1 4 3 2 -0.1105 C 1.383533 1 120.149308 1 0.027103 1 5 4 3 0.3849 Xx 1.810000 1 119.856324 1 179.974377 1 6 5 4 F 7.667629 1 120.006832 1 0.025623 1 2 1 3 -0.0079 F 1.610040 1 90.001015 1 135.000432 1 7 6 5 -0.1854 F 1.609941 1 90.002300 1 -45.000947 1 7 6 5 -0.1086 F 1.610009 1 90.000427 1 -135.001794 1 7 6 5 -0.2251 F 1.609976 1 89.999340 1 45.001558 1 7 6 5 -0.2408 C 1.383598 1 120.291600 1 -0.025623 1 6 5 4 -0.1130 C 1.379591 1 120.144209 1 -0.280582 1 13 6 5 -0.0158 N 1.347828 1 119.993831 1 179.725885 1 2 1 3 -0.6004 C 1.471496 1 120.983862 1 6.110701 1 15 2 1 0.0773 C 1.532933 1 108.384827 1 -129.485618 1 16 15 2 0.0462 O 1.429587 1 109.224289 1 -52.296493 1 17 16 15 -0.3585 C 1.429585 1 114.171379 1 62.575334 1 18 17 16 0.2039 C 1.507032 1 109.510709 1 177.496108 1 19 18 17 0.0477 N 1.320994 1 126.536712 1 45.320276 1 20 19 18 -0.3599 N 1.289357 1 107.642403 1 179.974377 1 21 20 19 -0.1923 N 1.287856 1 108.894201 1 0.025623 1 22 21 20 -0.1881 N 1.289415 1 108.893678 1 -0.254374 1 23 22 21 -0.3750 C 1.471531 1 120.979501 1 -174.166487 1 15 2 1 0.0720 H 1.080008 1 120.076261 1 -0.025623 1 4 3 2 0.1829 H 1.080061 1 119.928475 1 180.025623 1 5 4 3 0.1852 H 1.080022 1 119.929157 1 179.974377 1 13 6 5 0.1856 H 1.079958 1 120.074748 1 180.025623 1 14 13 6 0.1833 H 1.089988 1 109.680313 1 -9.764330 1 16 15 2 0.1041 H 1.090015 1 109.680854 1 110.792854 1 16 15 2 0.0849 H 1.090047 1 109.512731 1 67.620376 1 17 16 15 0.0551 H 1.089942 1 109.513512 1 -172.229181 1 17 16 15 0.1085 H 1.090025 1 109.509902 1 57.398225 1 19 18 17 0.0725 H 1.089982 1 109.987228 1 -110.800665 1 25 15 2 0.0957 H 1.090045 1 109.597959 1 9.888483 1 25 15 2 0.0977 0 0.000000 0 0.000000 0 0.000000 0 0 0 0