Wall clock time and date at job start Mon Jan 13 2020 15:13:28 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 REAL300019914307.mol2 37 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 15 N 5 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 182.954699 kcal Electronic energy + Delta-G solvation = -23891.766139 eV Core-core repulsion = 20035.338206 eV Total energy + Delta-G solvation = -3856.427934 eV Dipole moment from CM2 point charges = 21.02182 debye Charge on system = -1 No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.131 amu Computer time = 2.47 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 -8.68 16.59 5.36 0.09 -8.60 16 2 C 0.57 7.10 7.82 -12.21 -0.10 7.01 16 3 C -0.11 -0.95 5.88 -104.89 -0.62 -1.56 16 4 C -0.09 -0.49 8.60 -39.24 -0.34 -0.83 16 5 C -0.11 -0.75 9.74 -39.30 -0.38 -1.13 16 6 C 0.34 3.14 9.79 -38.76 -0.38 2.76 16 7 O -0.67 -10.33 17.23 -57.73 -0.99 -11.32 16 8 O -0.67 -10.17 17.23 -57.73 -0.99 -11.17 16 9 C -0.12 -0.85 9.73 -39.31 -0.38 -1.24 16 10 C -0.02 -0.13 9.58 -39.23 -0.38 -0.51 16 11 N -0.61 -7.17 3.33 -176.14 -0.59 -7.75 16 12 C 0.08 0.56 4.87 -3.07 -0.01 0.55 16 13 C -0.13 -1.08 6.42 -24.90 -0.16 -1.24 16 14 C -0.09 -1.25 3.06 -88.48 -0.27 -1.52 16 15 C 0.01 0.19 5.36 -27.89 -0.15 0.04 16 16 C 0.05 1.25 7.18 -156.72 -1.13 0.12 16 17 N -0.39 -11.25 12.43 32.44 0.40 -10.84 16 18 N -0.20 -6.18 13.47 60.35 0.81 -5.37 16 19 N -0.20 -6.13 13.47 60.35 0.81 -5.32 16 20 N -0.39 -11.02 12.43 32.44 0.40 -10.61 16 21 C 0.12 1.86 5.97 -2.53 -0.02 1.85 16 22 H 0.20 0.73 2.72 -58.44 -0.16 0.57 16 23 H 0.18 1.02 7.75 -52.49 -0.41 0.62 16 24 H 0.33 4.17 8.90 45.56 0.41 4.58 16 25 H 0.33 4.12 8.90 45.56 0.41 4.53 16 26 H 0.18 1.23 7.75 -52.48 -0.41 0.82 16 27 H 0.18 1.18 7.66 -52.49 -0.40 0.77 16 28 H 0.08 0.40 6.74 -51.93 -0.35 0.05 16 29 H 0.08 0.36 6.73 -51.93 -0.35 0.01 16 30 H 0.08 0.63 8.04 -51.93 -0.42 0.21 16 31 H 0.09 0.57 8.14 -51.93 -0.42 0.15 16 32 H 0.09 1.37 8.14 -51.93 -0.42 0.95 16 33 H 0.07 1.15 8.10 -51.93 -0.42 0.73 16 34 H 0.07 1.21 8.14 -51.93 -0.42 0.79 16 35 H 0.08 1.72 7.99 -51.93 -0.41 1.30 16 36 H 0.08 1.31 8.00 -51.93 -0.42 0.90 16 LS Contribution 313.88 15.07 4.73 4.73 Total: -1.00 -41.15 313.88 -3.83 -44.98 The number of atoms in the molecule is 36 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 227.934 kcal (2) G-P(sol) polarization free energy of solvation -41.150 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 186.784 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.830 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.979 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.955 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 REAL300019914307.mol2 37 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5172 C 1.215113 1 0.000000 0 0.000000 0 1 0 0 0.5701 C 1.480919 1 120.006696 1 0.000000 0 2 1 0 -0.1139 C 1.395232 1 120.029063 1 -172.966863 1 3 2 1 -0.0851 C 1.378754 1 119.979144 1 179.719638 1 4 3 2 -0.1128 C 1.393423 1 120.021142 1 0.556890 1 5 4 3 0.3382 Xx 1.570054 1 119.975782 1 179.745416 1 6 5 4 O 1.419958 1 119.997774 1 179.974377 1 7 6 5 -0.6722 O 1.419999 1 120.000803 1 -0.031021 1 7 6 5 -0.6735 C 1.393321 1 120.046303 1 -0.286626 1 6 5 4 -0.1152 C 1.378792 1 120.024532 1 0.025623 1 10 6 5 -0.0184 N 1.347857 1 119.998551 1 180.025623 1 2 1 3 -0.6073 C 1.470151 1 125.648769 1 174.396925 1 12 2 1 0.0794 C 1.543257 1 107.270324 1 -178.978131 1 13 12 2 -0.1293 C 1.551554 1 102.942555 1 22.194601 1 14 13 12 -0.0883 C 1.529952 1 111.006947 1 -153.579508 1 15 14 13 0.0105 C 1.506948 1 109.475206 1 178.649571 1 16 15 14 0.0489 N 1.321056 1 126.534866 1 90.001272 1 17 16 15 -0.3901 N 1.289410 1 107.640736 1 179.974377 1 18 17 16 -0.1989 N 1.287885 1 108.894794 1 -0.025623 1 19 18 17 -0.1974 N 1.289351 1 108.893186 1 0.025623 1 20 19 18 -0.3863 C 1.474302 1 125.645503 1 -5.643552 1 12 2 1 0.1190 H 1.079985 1 120.009042 1 -0.025717 1 4 3 2 0.2018 H 1.079993 1 119.991693 1 -179.727866 1 5 4 3 0.1785 H 0.966933 1 113.999755 1 179.974377 1 8 7 6 0.3333 H 0.966979 1 114.000525 1 180.025623 1 9 7 6 0.3332 H 1.080025 1 119.992422 1 179.974377 1 10 6 5 0.1793 H 1.079981 1 120.016994 1 180.025623 1 11 10 6 0.1797 H 1.089994 1 109.886213 1 -59.555524 1 13 12 2 0.0816 H 1.089978 1 109.881096 1 61.453125 1 13 12 2 0.0822 H 1.089945 1 110.721784 1 -96.171250 1 14 13 12 0.0844 H 1.090033 1 110.717082 1 140.558691 1 14 13 12 0.0883 H 1.090024 1 111.037660 1 82.585824 1 15 14 13 0.0864 H 1.090070 1 109.466572 1 58.652217 1 16 15 14 0.0707 H 1.089955 1 109.474194 1 -61.347516 1 16 15 14 0.0748 H 1.089961 1 110.365358 1 37.070880 1 22 12 2 0.0846 H 1.089991 1 110.456243 1 -85.203447 1 22 12 2 0.0810 0 0.000000 0 0.000000 0 0.000000 0 0 0 0