Wall clock time and date at job start Mon Jan 13 2020 19:30:53 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 REAL300019838209.mol2 41 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 17 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 = 196.909663 kcal Electronic energy + Delta-G solvation = -29887.670609 eV Core-core repulsion = 25518.943246 eV Total energy + Delta-G solvation = -4368.727363 eV Dipole moment from CM2 point charges = 27.19352 debye Charge on system = -1 No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.131 amu Computer time = 4.72 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 -13.06 15.10 -8.06 -0.12 -13.19 16 2 C 0.52 10.33 7.67 -10.99 -0.08 10.25 16 3 C -0.16 -2.23 5.39 -27.88 -0.15 -2.38 16 4 C 0.13 1.92 3.12 -27.97 -0.09 1.84 16 5 O -0.35 -7.52 13.97 -63.28 -0.88 -8.41 16 6 O -0.58 -11.67 18.54 -56.58 -1.05 -12.72 16 7 C 0.23 2.77 10.27 -38.81 -0.40 2.37 16 8 C -0.12 -0.93 10.09 -39.33 -0.40 -1.33 16 9 C -0.09 -0.35 10.04 -39.59 -0.40 -0.75 16 10 C -0.11 -0.39 10.04 -39.48 -0.40 -0.79 16 11 C -0.09 -0.54 10.04 -39.63 -0.40 -0.94 16 12 C -0.07 -0.76 5.56 -104.35 -0.58 -1.34 16 13 N -0.71 -13.72 5.01 -56.07 -0.28 -14.00 16 14 C 0.30 6.83 2.71 -70.23 -0.19 6.64 16 15 C 0.05 1.39 7.16 -155.99 -1.12 0.28 16 16 N -0.37 -12.21 12.45 32.58 0.41 -11.80 16 17 N -0.20 -6.73 13.46 60.35 0.81 -5.91 16 18 N -0.20 -6.69 13.46 60.35 0.81 -5.87 16 19 N -0.38 -11.61 12.45 32.58 0.41 -11.20 16 20 C -0.07 -1.33 4.94 -104.63 -0.52 -1.85 16 21 C -0.10 -1.70 9.05 -39.58 -0.36 -2.05 16 22 C -0.12 -1.79 10.05 -39.58 -0.40 -2.19 16 23 C -0.13 -1.75 10.05 -39.58 -0.40 -2.15 16 24 C -0.12 -1.80 10.05 -39.58 -0.40 -2.19 16 25 C -0.10 -1.80 9.67 -39.59 -0.38 -2.18 16 26 H 0.10 0.89 8.14 -51.93 -0.42 0.46 16 27 H 0.10 1.45 8.14 -51.93 -0.42 1.03 16 28 H 0.10 1.52 7.93 -51.93 -0.41 1.11 16 29 H 0.35 6.56 9.30 45.56 0.42 6.98 16 30 H 0.16 1.04 8.06 -52.49 -0.42 0.62 16 31 H 0.16 0.13 8.06 -52.48 -0.42 -0.29 16 32 H 0.15 0.09 8.06 -52.49 -0.42 -0.34 16 33 H 0.16 0.49 8.06 -52.49 -0.42 0.07 16 34 H 0.40 6.28 6.89 -40.82 -0.28 6.00 16 35 H 0.10 2.37 7.44 -51.93 -0.39 1.99 16 36 H 0.12 2.07 6.94 -52.48 -0.36 1.71 16 37 H 0.12 1.41 8.06 -52.48 -0.42 0.98 16 38 H 0.12 1.25 8.06 -52.48 -0.42 0.83 16 39 H 0.12 1.41 8.06 -52.48 -0.42 0.99 16 40 H 0.12 2.07 8.04 -52.48 -0.42 1.64 16 LS Contribution 359.55 15.07 5.42 5.42 Total: -1.00 -46.29 359.55 -6.38 -52.67 The number of atoms in the molecule is 40 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 249.580 kcal (2) G-P(sol) polarization free energy of solvation -46.293 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.286 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.377 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.670 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.910 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 REAL300019838209.mol2 41 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5224 C 1.212784 1 0.000000 0 0.000000 0 1 0 0 0.5169 C 1.507027 1 119.999847 1 0.000000 0 2 1 0 -0.1565 C 1.530024 1 109.468303 1 -0.025623 1 3 2 1 0.1272 O 1.426643 1 109.506316 1 -65.771267 1 4 3 2 -0.3541 Xx 1.420180 1 108.839254 1 -119.998468 1 5 4 3 O 1.419960 1 126.488204 1 179.974377 1 6 5 4 -0.5841 C 1.570255 1 107.033685 1 0.033888 1 6 5 4 0.2306 C 1.390519 1 132.978383 1 179.974377 1 8 6 5 -0.1232 C 1.381069 1 119.709985 1 180.025623 1 9 8 6 -0.0850 C 1.383438 1 120.060716 1 -0.025623 1 10 9 8 -0.1080 C 1.384144 1 120.380925 1 0.026072 1 11 10 9 -0.0947 C 1.379323 1 120.073484 1 -0.025623 1 12 11 10 -0.0738 N 1.347745 1 120.003267 1 179.974377 1 2 1 3 -0.7119 C 1.464992 1 120.000372 1 -0.025623 1 14 2 1 0.3012 C 1.507058 1 109.466763 1 84.998556 1 15 14 2 0.0478 N 1.325095 1 126.604455 1 -135.001491 1 16 15 14 -0.3743 N 1.289338 1 107.593861 1 179.974377 1 17 16 15 -0.1974 N 1.287572 1 109.006520 1 0.025623 1 18 17 16 -0.1993 N 1.289268 1 109.012823 1 -0.025623 1 19 18 17 -0.3751 C 1.506961 1 109.475529 1 -154.999478 1 15 14 2 -0.0693 C 1.382345 1 119.999625 1 -40.271220 1 21 15 14 -0.0986 C 1.382370 1 120.000044 1 179.765004 1 22 21 15 -0.1228 C 1.382306 1 119.998463 1 0.507537 1 23 22 21 -0.1273 C 1.382380 1 119.998637 1 -0.250835 1 24 23 22 -0.1227 C 1.382306 1 120.000268 1 140.001328 1 21 15 14 -0.1033 H 1.089979 1 109.473961 1 120.000846 1 3 2 1 0.0968 H 1.089986 1 109.472163 1 -119.996223 1 3 2 1 0.1002 H 1.090005 1 109.497352 1 54.304219 1 4 3 2 0.1027 H 0.966990 1 114.002970 1 0.057889 1 7 6 5 0.3535 H 1.079994 1 120.141520 1 0.048913 1 9 8 6 0.1619 H 1.080057 1 119.967111 1 180.025623 1 10 9 8 0.1574 H 1.079946 1 119.812005 1 180.025623 1 11 10 9 0.1488 H 1.079920 1 119.964700 1 180.025623 1 12 11 10 0.1588 H 0.969949 1 120.001997 1 179.974377 1 14 2 1 0.3958 H 1.089964 1 109.472205 1 -34.992981 1 15 14 2 0.1006 H 1.080053 1 119.999505 1 -0.025623 1 22 21 15 0.1235 H 1.080034 1 119.999178 1 -179.770605 1 23 22 21 0.1192 H 1.080030 1 119.998173 1 179.724533 1 24 23 22 0.1170 H 1.080062 1 119.993247 1 179.974377 1 25 24 23 0.1197 H 1.080034 1 120.002033 1 0.025623 1 26 21 15 0.1241 0 0.000000 0 0.000000 0 0.000000 0 0 0 0