Wall clock time and date at job start Mon Jan 13 2020 19:10:49 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 REAL300019794428.mol2 45 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 16 H 19 N 5 O 4 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 107.329134 kcal Electronic energy + Delta-G solvation = -32206.855696 eV Core-core repulsion = 27589.164822 eV Total energy + Delta-G solvation = -4617.690875 eV Dipole moment from CM2 point charges = 28.00323 debye Charge on system = -1 No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 345.162 amu Computer time = 3.91 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 -0.55 -9.63 15.40 5.55 0.09 -9.54 16 2 C 0.52 7.53 7.70 -10.98 -0.08 7.45 16 3 C -0.14 -1.43 4.03 -27.88 -0.11 -1.54 16 4 C -0.07 -0.67 4.62 -27.89 -0.13 -0.80 16 5 C -0.08 -0.59 5.16 -104.37 -0.54 -1.12 16 6 C -0.08 -0.36 9.68 -39.59 -0.38 -0.75 16 7 C -0.10 -0.27 10.04 -39.48 -0.40 -0.67 16 8 C -0.10 -0.38 10.04 -39.63 -0.40 -0.78 16 9 C -0.08 -0.57 6.31 -104.35 -0.66 -1.23 16 10 C 0.26 2.52 9.97 -38.81 -0.39 2.13 16 11 O -0.54 -8.13 17.75 -56.57 -1.00 -9.13 16 12 O -0.46 -6.93 15.05 -56.57 -0.85 -7.78 16 13 C 0.09 0.86 7.74 35.92 0.28 1.14 16 14 N -0.60 -8.93 2.97 -172.52 -0.51 -9.44 16 15 C 0.11 1.48 6.13 -3.48 -0.02 1.45 16 16 C -0.15 -2.46 5.08 -26.39 -0.13 -2.59 16 17 C 0.25 5.07 0.94 -91.73 -0.09 4.98 16 18 O -0.56 -10.60 11.69 -35.23 -0.41 -11.01 16 19 C 0.03 0.76 6.86 -156.73 -1.08 -0.31 16 20 N -0.38 -11.03 11.78 32.44 0.38 -10.65 16 21 N -0.20 -6.11 13.47 60.35 0.81 -5.30 16 22 N -0.20 -6.04 13.47 60.35 0.81 -5.23 16 23 N -0.39 -10.98 12.43 32.44 0.40 -10.58 16 24 C -0.10 -1.92 4.63 -26.63 -0.12 -2.05 16 25 C 0.12 1.89 6.19 -3.73 -0.02 1.87 16 26 H 0.10 0.79 7.71 -51.93 -0.40 0.39 16 27 H 0.10 1.07 7.93 -51.93 -0.41 0.66 16 28 H 0.10 1.26 7.30 -51.93 -0.38 0.88 16 29 H 0.10 0.83 8.01 -51.93 -0.42 0.42 16 30 H 0.16 0.36 8.06 -52.48 -0.42 -0.06 16 31 H 0.15 -0.01 8.06 -52.49 -0.42 -0.43 16 32 H 0.16 0.13 8.06 -52.48 -0.42 -0.30 16 33 H 0.35 4.41 9.30 45.56 0.42 4.84 16 34 H 0.07 0.52 8.14 -51.93 -0.42 0.10 16 35 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 36 H 0.08 0.99 7.81 -51.93 -0.41 0.59 16 37 H 0.08 0.82 5.94 -51.93 -0.31 0.52 16 38 H 0.07 1.25 8.14 -51.93 -0.42 0.83 16 39 H 0.08 1.39 8.14 -51.93 -0.42 0.97 16 40 H 0.38 6.46 9.04 45.56 0.41 6.87 16 41 H 0.08 1.58 8.14 -51.93 -0.42 1.16 16 42 H 0.09 1.74 8.14 -51.93 -0.42 1.32 16 43 H 0.09 1.48 7.00 -51.93 -0.36 1.12 16 44 H 0.07 1.21 7.81 -51.93 -0.41 0.80 16 LS Contribution 369.97 15.07 5.58 5.58 Total: -1.00 -40.09 369.97 -5.04 -45.13 The number of atoms in the molecule is 44 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 152.462 kcal (2) G-P(sol) polarization free energy of solvation -40.092 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.369 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.040 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.132 kcal (6) G-S(sol) free energy of system = (1) + (5) 107.329 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 REAL300019794428.mol2 45 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5474 C 1.212831 1 0.000000 0 0.000000 0 1 0 0 0.5182 C 1.507020 1 120.002620 1 0.000000 0 2 1 0 -0.1358 C 1.529964 1 109.471589 1 0.025623 1 3 2 1 -0.0685 C 1.506971 1 109.474907 1 179.974377 1 4 3 2 -0.0771 C 1.380614 1 120.142354 1 -94.998812 1 5 4 3 -0.0842 C 1.383964 1 120.058518 1 179.974377 1 6 5 4 -0.0961 C 1.383655 1 120.378933 1 -0.025623 1 7 6 5 -0.1042 C 1.379819 1 120.073537 1 -0.025623 1 8 7 6 -0.0777 C 1.390936 1 120.143849 1 84.715518 1 5 4 3 0.2588 Xx 1.570256 1 132.971498 1 0.599819 1 10 5 4 O 1.419937 1 126.478968 1 -0.596558 1 11 10 5 -0.5380 O 1.421069 1 107.039235 1 179.589265 1 11 10 5 -0.4649 C 1.426565 1 108.787629 1 -0.183582 1 13 11 10 0.0915 N 1.347766 1 119.997500 1 -179.719062 1 2 1 3 -0.6049 C 1.469306 1 120.630862 1 179.720755 1 15 2 1 0.1128 C 1.536225 1 108.544241 1 126.368667 1 16 15 2 -0.1493 C 1.530360 1 109.246128 1 54.852883 1 17 16 15 0.2516 O 1.428967 1 109.459841 1 58.531947 1 18 17 16 -0.5574 C 1.507016 1 109.462413 1 178.492355 1 18 17 16 0.0290 N 1.320994 1 126.535013 1 119.756823 1 20 18 17 -0.3761 N 1.289400 1 107.639983 1 179.873980 1 21 20 18 -0.1958 N 1.287852 1 108.892910 1 0.395892 1 22 21 20 -0.1953 N 1.289375 1 108.893562 1 -0.250738 1 23 22 21 -0.3853 C 1.530457 1 109.536895 1 -61.486179 1 18 17 16 -0.1014 C 1.469255 1 120.629334 1 -0.025623 1 15 2 1 0.1160 H 1.090039 1 109.469655 1 120.003050 1 3 2 1 0.0962 H 1.089937 1 109.469896 1 -119.998410 1 3 2 1 0.0996 H 1.090039 1 109.470664 1 -60.002032 1 4 3 2 0.1006 H 1.090001 1 109.472342 1 59.992880 1 4 3 2 0.0950 H 1.080042 1 119.973184 1 -0.025623 1 6 5 4 0.1644 H 1.079995 1 119.809499 1 180.025623 1 7 6 5 0.1528 H 1.080053 1 119.962341 1 180.025623 1 8 7 6 0.1605 H 0.967036 1 113.998566 1 -179.803687 1 12 11 10 0.3543 H 1.090023 1 109.504278 1 -119.982986 1 14 13 11 0.0680 H 1.089979 1 109.472163 1 119.964673 1 14 13 11 0.0684 H 1.089998 1 109.580519 1 -113.800614 1 16 15 2 0.0778 H 1.089947 1 109.586992 1 6.621383 1 16 15 2 0.0808 H 1.090029 1 109.632533 1 -65.137539 1 17 16 15 0.0721 H 1.089985 1 109.431697 1 174.726457 1 17 16 15 0.0842 H 0.966979 1 114.000172 1 59.930230 1 19 18 17 0.3777 H 1.089974 1 109.494308 1 -58.591319 1 25 18 17 0.0793 H 1.090034 1 109.495238 1 -178.686252 1 25 18 17 0.0852 H 1.089938 1 109.587073 1 -6.627822 1 26 15 2 0.0898 H 1.090033 1 109.586295 1 113.804275 1 26 15 2 0.0746 0 0.000000 0 0.000000 0 0.000000 0 0 0 0