Wall clock time and date at job start Mon Jan 13 2020 18:49:29 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 REAL300019761294.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 14 N 5 O 3 Cl 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 165.253413 kcal Electronic energy + Delta-G solvation = -25334.626831 eV Core-core repulsion = 21245.857660 eV Total energy + Delta-G solvation = -4088.769171 eV Dipole moment from CM2 point charges = 24.80262 debye Charge on system = -1 No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.092 amu Computer time = 1.57 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 C -0.13 -2.42 8.01 37.16 0.30 -2.12 16 2 C 0.01 0.29 3.06 -91.77 -0.28 0.01 16 3 C 0.13 2.19 4.96 -4.04 -0.02 2.17 16 4 N -0.60 -7.77 2.76 -182.71 -0.50 -8.28 16 5 C 0.06 0.60 9.05 59.85 0.54 1.14 16 6 C 0.56 7.27 5.19 -12.35 -0.06 7.21 16 7 O -0.49 -7.94 13.98 5.32 0.07 -7.87 16 8 C -0.07 -0.69 4.91 -104.98 -0.52 -1.21 16 9 C -0.08 -0.65 7.47 -38.85 -0.29 -0.94 16 10 C 0.31 2.74 9.79 -38.76 -0.38 2.36 16 11 O -0.65 -9.36 17.23 -57.73 -0.99 -10.36 16 12 O -0.66 -9.24 17.23 -57.73 -0.99 -10.24 16 13 C -0.08 -0.45 9.74 -39.18 -0.38 -0.83 16 14 C -0.07 -0.33 9.80 -39.65 -0.39 -0.72 16 15 C 0.00 0.03 6.35 -38.95 -0.25 -0.21 16 16 Cl 0.01 0.05 26.70 -51.86 -1.38 -1.33 16 17 C 0.06 1.59 6.87 -156.72 -1.08 0.52 16 18 N -0.38 -11.23 12.43 32.44 0.40 -10.83 16 19 N -0.20 -6.27 13.47 60.35 0.81 -5.46 16 20 N -0.20 -6.29 13.47 60.35 0.81 -5.48 16 21 N -0.39 -11.57 12.43 32.44 0.40 -11.17 16 22 H 0.04 0.89 8.14 -51.93 -0.42 0.46 16 23 H 0.07 1.40 8.08 -51.93 -0.42 0.98 16 24 H 0.04 0.73 5.72 -51.93 -0.30 0.43 16 25 H 0.07 1.39 8.14 -51.93 -0.42 0.97 16 26 H 0.08 1.37 8.07 -51.93 -0.42 0.95 16 27 H 0.10 1.91 7.36 -51.93 -0.38 1.53 16 28 H 0.06 0.53 7.05 -51.93 -0.37 0.16 16 29 H 0.09 0.83 8.03 -51.93 -0.42 0.41 16 30 H 0.07 0.53 6.26 -51.93 -0.32 0.20 16 31 H 0.19 1.61 5.95 -52.49 -0.31 1.30 16 32 H 0.34 3.89 8.90 45.56 0.41 4.29 16 33 H 0.34 3.76 8.90 45.56 0.41 4.17 16 34 H 0.18 0.81 7.76 -52.48 -0.41 0.40 16 35 H 0.18 0.23 8.06 -52.49 -0.42 -0.19 16 LS Contribution 321.32 15.07 4.84 4.84 Total: -1.00 -39.58 321.32 -3.14 -42.72 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 207.977 kcal (2) G-P(sol) polarization free energy of solvation -39.585 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.392 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.138 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.723 kcal (6) G-S(sol) free energy of system = (1) + (5) 165.253 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 REAL300019761294.mol2 36 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1277 C 1.529981 1 0.000000 0 0.000000 0 1 0 0 0.0145 C 1.530022 1 109.470556 1 0.000000 0 2 1 0 0.1279 N 1.464992 1 109.470600 1 -64.997494 1 3 2 1 -0.5973 C 1.465027 1 119.997616 1 -90.002539 1 4 3 2 0.0636 C 1.347743 1 119.997762 1 90.000219 1 4 3 2 0.5561 O 1.215554 1 120.002862 1 4.696540 1 6 4 3 -0.4862 C 1.477916 1 119.997404 1 -175.306891 1 6 4 3 -0.0725 C 1.392970 1 120.094812 1 -48.536141 1 8 6 4 -0.0757 C 1.391502 1 119.742219 1 179.974377 1 9 8 6 0.3097 Xx 1.569948 1 120.028650 1 179.974377 1 10 9 8 O 1.419983 1 120.002311 1 0.025623 1 11 10 9 -0.6492 O 1.420043 1 119.998547 1 179.724203 1 11 10 9 -0.6638 C 1.395450 1 119.936063 1 0.260913 1 10 9 8 -0.0798 C 1.380041 1 120.194625 1 -0.496019 1 14 10 9 -0.0723 C 1.382763 1 120.256728 1 0.474249 1 15 14 10 0.0041 Cl 1.735994 1 119.973040 1 179.761722 1 16 15 14 0.0054 C 1.507006 1 109.471227 1 120.002056 1 2 1 3 0.0595 N 1.321033 1 126.536957 1 -60.316661 1 18 2 1 -0.3808 N 1.289396 1 107.642344 1 179.874795 1 19 18 2 -0.1985 N 1.287885 1 108.891526 1 0.398748 1 20 19 18 -0.1993 N 1.289411 1 108.893392 1 -0.251142 1 21 20 19 -0.3902 H 1.090017 1 109.468372 1 180.025623 1 1 2 3 0.0446 H 1.090007 1 109.472911 1 -60.005327 1 1 2 3 0.0656 H 1.089969 1 109.476384 1 59.999450 1 1 2 3 0.0449 H 1.090055 1 109.470594 1 -119.998893 1 2 1 3 0.0735 H 1.090015 1 109.466354 1 175.002257 1 3 2 1 0.0809 H 1.090035 1 109.467739 1 55.002581 1 3 2 1 0.0984 H 1.090003 1 109.469429 1 -95.210135 1 5 4 3 0.0644 H 1.089938 1 109.473385 1 24.791886 1 5 4 3 0.0880 H 1.090024 1 109.467081 1 144.791428 1 5 4 3 0.0684 H 1.080018 1 120.128411 1 0.025623 1 9 8 6 0.1857 H 0.967049 1 113.999731 1 179.974377 1 12 11 10 0.3376 H 0.966987 1 114.003220 1 179.974377 1 13 11 10 0.3355 H 1.080033 1 119.901101 1 179.746450 1 14 10 9 0.1833 H 1.080020 1 119.872405 1 -179.762292 1 15 14 10 0.1819 0 0.000000 0 0.000000 0 0.000000 0 0 0 0