Wall clock time and date at job start Mon Jan 13 2020 20:41:07 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 REAL300019948322.mol2 40 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 13 H 14 N 6 O F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 453.449297 kcal Electronic energy + Delta-G solvation = -34988.506043 eV Core-core repulsion = 29171.971394 eV Total energy + Delta-G solvation = -5816.534649 eV Dipole moment from CM2 point charges = 24.14546 debye Charge on system = -1 No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 365.120 amu Computer time = 13.50 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 -6.44 16.35 5.32 0.09 -6.35 16 2 C 0.56 4.92 7.35 -12.33 -0.09 4.83 16 3 C -0.11 -0.55 5.16 -104.97 -0.54 -1.09 16 4 C -0.04 -0.14 7.41 -39.19 -0.29 -0.43 16 5 C -0.11 -0.47 8.60 -39.64 -0.34 -0.81 16 6 C 0.38 2.57 4.83 -39.49 -0.19 2.38 16 7 F -0.01 -0.08 16.66 2.25 0.04 -0.04 16 8 F -0.18 -2.28 15.29 2.25 0.03 -2.25 16 9 F -0.12 -1.42 15.30 2.25 0.03 -1.39 16 10 F -0.23 -2.91 15.30 2.25 0.03 -2.88 16 11 F -0.23 -3.04 15.30 2.25 0.03 -3.00 16 12 C -0.11 -0.53 8.60 -39.64 -0.34 -0.87 16 13 C -0.02 -0.07 9.63 -39.19 -0.38 -0.44 16 14 N -0.60 -5.51 3.02 -173.85 -0.52 -6.03 16 15 C 0.10 0.67 4.98 -3.61 -0.02 0.66 16 16 C 0.04 0.40 5.62 -3.71 -0.02 0.38 16 17 N -0.53 -8.09 4.62 -236.06 -1.09 -9.18 16 18 C 0.18 3.28 5.59 -4.98 -0.03 3.26 16 19 C 0.06 1.47 6.98 -156.72 -1.09 0.38 16 20 N -0.39 -10.89 11.51 32.44 0.37 -10.52 16 21 N -0.20 -5.95 13.47 60.35 0.81 -5.14 16 22 N -0.20 -6.03 13.47 60.35 0.81 -5.22 16 23 N -0.38 -10.71 12.43 32.44 0.40 -10.31 16 24 C 0.04 0.67 5.45 -3.94 -0.02 0.65 16 25 C 0.12 1.45 6.58 -3.84 -0.03 1.43 16 26 H 0.18 0.22 6.41 -52.49 -0.34 -0.12 16 27 H 0.18 0.58 7.38 -52.49 -0.39 0.19 16 28 H 0.18 0.73 7.38 -52.49 -0.39 0.35 16 29 H 0.18 0.50 8.05 -52.49 -0.42 0.07 16 30 H 0.09 0.56 8.03 -51.93 -0.42 0.14 16 31 H 0.09 0.33 4.87 -51.92 -0.25 0.08 16 32 H 0.09 0.79 7.99 -51.92 -0.41 0.38 16 33 H 0.04 0.37 8.14 -51.93 -0.42 -0.05 16 34 H 0.08 1.40 7.97 -51.93 -0.41 0.98 16 35 H 0.04 0.72 8.12 -51.93 -0.42 0.30 16 36 H 0.11 2.09 6.37 -51.93 -0.33 1.76 16 37 H 0.04 0.55 8.14 -51.93 -0.42 0.13 16 38 H 0.10 1.23 7.05 -51.93 -0.37 0.87 16 39 H 0.08 1.03 8.14 -51.93 -0.42 0.61 16 LS Contribution 343.55 15.07 5.18 5.18 Total: -1.00 -38.54 343.55 -2.57 -41.11 The number of atoms in the molecule is 39 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 494.561 kcal (2) G-P(sol) polarization free energy of solvation -38.539 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 456.022 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.573 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.112 kcal (6) G-S(sol) free energy of system = (1) + (5) 453.449 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 REAL300019948322.mol2 40 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5198 C 1.215506 1 0.000000 0 0.000000 0 1 0 0 0.5586 C 1.478505 1 120.000441 1 0.000000 0 2 1 0 -0.1058 C 1.395714 1 120.145738 1 -141.458992 1 3 2 1 -0.0429 C 1.379506 1 119.855840 1 180.025623 1 4 3 2 -0.1120 C 1.383620 1 120.141257 1 0.025623 1 5 4 3 0.3790 Xx 1.810045 1 119.850463 1 179.974377 1 6 5 4 F 7.667671 1 120.002945 1 0.025623 1 2 1 3 -0.0056 F 1.610002 1 89.998830 1 134.998248 1 7 6 5 -0.1770 F 1.610002 1 90.001170 1 -45.001752 1 7 6 5 -0.1205 F 1.610028 1 90.000458 1 -135.002122 1 7 6 5 -0.2277 F 1.610007 1 90.002446 1 44.999794 1 7 6 5 -0.2348 C 1.383559 1 120.296189 1 -0.026159 1 6 5 4 -0.1119 C 1.379572 1 120.140894 1 -0.276965 1 13 6 5 -0.0169 N 1.347767 1 120.000531 1 179.725942 1 2 1 3 -0.5969 C 1.470792 1 120.883114 1 -173.902998 1 15 2 1 0.0970 C 1.532337 1 108.523711 1 128.818260 1 16 15 2 0.0401 N 1.468961 1 109.342739 1 53.832240 1 17 16 15 -0.5297 C 1.468950 1 111.002911 1 172.750531 1 18 17 16 0.1766 C 1.506975 1 109.471495 1 -169.999465 1 19 18 17 0.0578 N 1.321041 1 126.534492 1 -89.689400 1 20 19 18 -0.3896 N 1.289347 1 107.647747 1 179.974377 1 21 20 19 -0.1968 N 1.287951 1 108.889848 1 -0.025623 1 22 21 20 -0.1980 N 1.289436 1 108.892387 1 -0.250550 1 23 22 21 -0.3751 C 1.469007 1 111.263497 1 -63.101430 1 18 17 16 0.0435 C 1.470812 1 120.882270 1 5.818408 1 15 2 1 0.1186 H 1.080017 1 120.073362 1 -0.025623 1 4 3 2 0.1840 H 1.080009 1 119.929912 1 179.974377 1 5 4 3 0.1844 H 1.080023 1 119.929496 1 179.974377 1 13 6 5 0.1849 H 1.079988 1 120.074882 1 179.974377 1 14 13 6 0.1829 H 1.090010 1 109.630107 1 -111.471062 1 16 15 2 0.0894 H 1.090095 1 109.626306 1 9.104208 1 16 15 2 0.0892 H 1.090073 1 109.494558 1 173.792217 1 17 16 15 0.0923 H 1.090037 1 109.490572 1 -66.128255 1 17 16 15 0.0379 H 1.090032 1 109.466492 1 -50.002452 1 19 18 17 0.0817 H 1.089963 1 109.474208 1 69.998281 1 19 18 17 0.0406 H 1.090044 1 109.491878 1 -176.933041 1 25 18 17 0.1059 H 1.090019 1 109.493300 1 -56.862936 1 25 18 17 0.0364 H 1.089979 1 109.715647 1 -8.968055 1 26 15 2 0.0984 H 1.090004 1 109.294692 1 111.456262 1 26 15 2 0.0816 0 0.000000 0 0.000000 0 0.000000 0 0 0 0