Wall clock time and date at job start Tue Jan 14 2020 11:10:37 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 REAL300013458604.mol2 34 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 13 N 4 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 46.187251 kcal Electronic energy + Delta-G solvation = -21879.531237 eV Core-core repulsion = 18251.791891 eV Total energy + Delta-G solvation = -3627.739346 eV Dipole moment from CM2 point charges = 25.66195 debye Charge on system = -1 No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 273.113 amu Computer time = 2.64 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 -0.70 -24.32 16.64 -20.22 -0.34 -24.66 16 2 C 0.50 15.96 7.37 36.01 0.27 16.23 16 3 O -0.70 -24.86 17.98 -20.23 -0.36 -25.22 16 4 C -0.16 -3.73 3.37 -89.74 -0.30 -4.03 16 5 H 0.07 1.61 8.14 -51.93 -0.42 1.19 16 6 C -0.10 -2.09 5.89 -25.07 -0.15 -2.24 16 7 C -0.13 -2.22 6.59 -25.61 -0.17 -2.39 16 8 C 0.16 2.43 3.23 -66.82 -0.22 2.21 16 9 H 0.09 1.42 7.59 -51.92 -0.39 1.03 16 10 N -0.72 -9.23 4.99 -57.58 -0.29 -9.51 16 11 C 0.70 8.78 8.37 -86.92 -0.73 8.05 16 12 O -0.56 -8.25 13.40 5.29 0.07 -8.18 16 13 N -0.67 -6.70 5.34 -12.63 -0.07 -6.76 16 14 C 0.23 2.21 6.51 -81.29 -0.53 1.68 16 15 C -0.13 -0.99 8.55 -39.97 -0.34 -1.33 16 16 C -0.02 -0.10 9.83 -40.14 -0.39 -0.49 16 17 C -0.11 -0.59 10.27 -37.01 -0.38 -0.97 16 18 C 0.19 1.82 7.36 -79.59 -0.59 1.23 16 19 C 0.15 1.67 7.34 -79.30 -0.58 1.09 16 20 N -0.36 -4.95 19.00 35.14 0.67 -4.28 16 21 N -0.31 -3.77 19.04 34.97 0.67 -3.10 16 22 C -0.10 -1.95 5.96 -25.03 -0.15 -2.10 16 23 H 0.06 1.16 8.14 -51.93 -0.42 0.74 16 24 H 0.07 1.68 7.46 -51.93 -0.39 1.29 16 25 H 0.07 1.03 8.14 -51.93 -0.42 0.60 16 26 H 0.06 0.97 7.92 -51.93 -0.41 0.56 16 27 H 0.40 4.41 8.36 -40.82 -0.34 4.07 16 28 H 0.41 3.43 8.84 -40.82 -0.36 3.07 16 29 H 0.17 1.44 6.03 -52.49 -0.32 1.13 16 30 H 0.15 0.19 8.06 -52.49 -0.42 -0.23 16 31 H 0.16 0.41 8.06 -52.48 -0.42 -0.01 16 32 H 0.07 1.32 7.63 -51.93 -0.40 0.92 16 33 H 0.07 1.33 8.14 -51.92 -0.42 0.91 16 LS Contribution 289.56 15.07 4.36 4.36 Total: -1.00 -40.44 289.56 -4.69 -45.14 The number of atoms in the molecule is 33 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 91.323 kcal (2) G-P(sol) polarization free energy of solvation -40.444 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 50.879 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.692 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.135 kcal (6) G-S(sol) free energy of system = (1) + (5) 46.187 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 REAL300013458604.mol2 34 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6953 C 1.219171 1 0.000000 0 0.000000 0 1 0 0 0.4979 O 1.219206 1 119.996380 1 0.000000 0 2 1 0 -0.7020 C 1.507004 1 120.002944 1 179.974377 1 2 1 3 -0.1564 H 1.089930 1 110.671280 1 121.780686 1 4 2 1 0.0705 C 1.548871 1 110.754561 1 -1.451810 1 4 2 1 -0.1001 C 1.542672 1 104.193722 1 -156.258397 1 6 4 2 -0.1339 C 1.538710 1 106.599650 1 23.612279 1 7 6 4 0.1554 H 1.090078 1 110.031588 1 -119.336076 1 8 7 6 0.0925 N 1.464956 1 110.032754 1 119.286839 1 8 7 6 -0.7210 C 1.347747 1 120.005574 1 87.092952 1 10 8 7 0.7039 O 1.215861 1 119.995796 1 -0.025623 1 11 10 8 -0.5647 N 1.347745 1 120.001997 1 179.974377 1 11 10 8 -0.6708 C 1.391841 1 119.997646 1 175.454242 1 13 11 10 0.2283 C 1.351595 1 120.012115 1 34.999545 1 14 13 11 -0.1282 C 1.401219 1 122.280929 1 179.843374 1 15 14 13 -0.0214 C 1.346710 1 122.503558 1 0.399733 1 16 15 14 -0.1101 C 1.476411 1 120.358420 1 -0.167504 1 17 16 15 0.1856 C 1.481181 1 117.493187 1 0.025623 1 18 17 16 0.1503 N 1.322553 1 116.672069 1 179.974377 1 19 18 17 -0.3622 Xx 1.671146 1 100.500088 1 -0.025623 1 20 19 18 N 1.327282 1 125.977416 1 179.974377 1 18 17 16 -0.3084 C 1.542649 1 106.639334 1 -0.025623 1 8 7 6 -0.1015 H 1.090001 1 110.490178 1 85.064359 1 6 4 2 0.0568 H 1.090038 1 110.598991 1 -37.525778 1 6 4 2 0.0730 H 1.089946 1 110.032301 1 -95.680204 1 7 6 4 0.0653 H 1.090058 1 110.074052 1 142.918505 1 7 6 4 0.0601 H 0.970066 1 119.997154 1 -93.186426 1 10 8 7 0.4003 H 0.969967 1 119.998772 1 -4.544318 1 13 11 10 0.4136 H 1.080006 1 118.860053 1 0.026043 1 15 14 13 0.1678 H 1.080021 1 118.749405 1 -179.768412 1 16 15 14 0.1530 H 1.080076 1 119.825073 1 179.853225 1 17 16 15 0.1642 H 1.089973 1 110.489788 1 95.094943 1 23 8 7 0.0667 H 1.090104 1 110.485182 1 -142.260331 1 23 8 7 0.0710 0 0.000000 0 0.000000 0 0.000000 0 0 0 0