Wall clock time and date at job start Mon Jan 13 2020 20:43:53 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 REAL300019950707.mol2 39 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 6 O 3 F 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 144.716121 kcal Electronic energy + Delta-G solvation = -29265.762383 eV Core-core repulsion = 24717.258794 eV Total energy + Delta-G solvation = -4548.503588 eV Dipole moment from CM2 point charges = 22.81219 debye Charge on system = -1 No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 322.133 amu Computer time = 1.52 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 -7.52 16.29 5.31 0.09 -7.44 16 2 C 0.56 6.62 6.90 -12.39 -0.09 6.54 16 3 C -0.13 -1.14 4.62 -104.95 -0.48 -1.63 16 4 C -0.07 -0.53 7.39 -38.86 -0.29 -0.82 16 5 C 0.22 1.87 9.79 -38.73 -0.38 1.50 16 6 O -0.61 -9.40 17.83 -57.73 -1.03 -10.43 16 7 O -0.56 -7.72 17.23 -57.73 -0.99 -8.72 16 8 C -0.06 -0.32 9.74 -39.19 -0.38 -0.70 16 9 C -0.12 -0.56 10.00 -39.62 -0.40 -0.95 16 10 C 0.16 1.23 7.28 -38.81 -0.28 0.95 16 11 F -0.10 -1.02 16.63 2.25 0.04 -0.98 16 12 N -0.60 -6.93 3.00 -173.34 -0.52 -7.45 16 13 C 0.10 1.26 5.69 -3.36 -0.02 1.24 16 14 C 0.04 0.72 5.49 -3.46 -0.02 0.70 16 15 N -0.53 -8.88 4.62 -235.47 -1.09 -9.97 16 16 C 0.18 3.48 5.59 -4.98 -0.03 3.45 16 17 C 0.06 1.53 6.97 -156.71 -1.09 0.43 16 18 N -0.37 -10.98 12.43 32.44 0.40 -10.58 16 19 N -0.20 -6.17 13.47 60.35 0.81 -5.36 16 20 N -0.20 -6.08 13.47 60.35 0.81 -5.26 16 21 N -0.39 -11.10 11.52 32.44 0.37 -10.73 16 22 C 0.04 0.53 5.62 -3.70 -0.02 0.51 16 23 C 0.12 1.35 6.61 -3.60 -0.02 1.33 16 24 H 0.17 1.15 6.15 -52.49 -0.32 0.83 16 25 H 0.32 3.69 7.10 45.56 0.32 4.01 16 26 H 0.36 4.28 9.20 45.56 0.42 4.70 16 27 H 0.18 0.80 7.76 -52.49 -0.41 0.39 16 28 H 0.18 0.27 8.06 -52.48 -0.42 -0.15 16 29 H 0.09 1.06 8.14 -51.93 -0.42 0.64 16 30 H 0.08 0.84 5.53 -51.93 -0.29 0.55 16 31 H 0.04 0.57 8.14 -51.93 -0.42 0.15 16 32 H 0.11 2.12 6.38 -51.93 -0.33 1.78 16 33 H 0.04 0.75 8.12 -51.93 -0.42 0.33 16 34 H 0.08 1.51 7.97 -51.93 -0.41 1.09 16 35 H 0.04 0.47 8.14 -51.93 -0.42 0.05 16 36 H 0.09 1.04 7.99 -51.93 -0.41 0.63 16 37 H 0.10 1.08 7.04 -51.93 -0.37 0.71 16 38 H 0.08 0.93 8.14 -51.93 -0.42 0.50 16 LS Contribution 332.05 15.07 5.00 5.00 Total: -1.00 -39.22 332.05 -3.94 -43.16 The number of atoms in the molecule is 38 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 187.873 kcal (2) G-P(sol) polarization free energy of solvation -39.218 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 148.654 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.938 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.156 kcal (6) G-S(sol) free energy of system = (1) + (5) 144.716 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 REAL300019950707.mol2 39 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5166 C 1.215622 1 0.000000 0 0.000000 0 1 0 0 0.5648 C 1.477218 1 119.995804 1 0.000000 0 2 1 0 -0.1269 C 1.392818 1 120.108454 1 -126.525893 1 3 2 1 -0.0684 C 1.391411 1 119.759122 1 180.025623 1 4 3 2 0.2203 Xx 1.570110 1 120.014837 1 179.974377 1 5 4 3 O 1.419899 1 119.998508 1 0.025623 1 6 5 4 -0.6086 O 1.419945 1 119.996911 1 179.974377 1 6 5 4 -0.5553 C 1.396156 1 119.974162 1 0.254845 1 5 4 3 -0.0560 C 1.378954 1 120.209407 1 -0.509635 1 9 5 4 -0.1177 C 1.384766 1 120.250005 1 0.512409 1 10 9 5 0.1561 F 1.351049 1 119.991044 1 179.725970 1 11 10 9 -0.1042 N 1.347752 1 120.003138 1 180.025623 1 2 1 3 -0.5960 C 1.470861 1 120.879757 1 -174.405174 1 13 2 1 0.1044 C 1.536923 1 108.275678 1 128.751839 1 14 13 2 0.0449 N 1.469018 1 109.257803 1 54.080681 1 15 14 13 -0.5294 C 1.468985 1 111.003189 1 172.604849 1 16 15 14 0.1764 C 1.506980 1 109.472250 1 -65.696474 1 17 16 15 0.0582 N 1.321107 1 126.536934 1 -90.312138 1 18 17 16 -0.3745 N 1.289370 1 107.643108 1 179.870225 1 19 18 17 -0.1982 N 1.287929 1 108.894777 1 0.395698 1 20 19 18 -0.1973 N 1.289375 1 108.887877 1 -0.248706 1 21 20 19 -0.3901 C 1.468966 1 111.270804 1 -63.244374 1 16 15 14 0.0414 C 1.470781 1 120.881012 1 5.870107 1 13 2 1 0.1182 H 1.079984 1 120.121323 1 0.025623 1 4 3 2 0.1733 H 0.967086 1 114.006446 1 -0.025623 1 7 6 5 0.3245 H 0.967089 1 113.996268 1 180.025623 1 8 6 5 0.3550 H 1.079968 1 119.893535 1 179.745813 1 9 5 4 0.1782 H 1.080026 1 119.874940 1 -179.741965 1 10 9 5 0.1791 H 1.089992 1 109.621739 1 -111.480347 1 14 13 2 0.0870 H 1.089936 1 109.628771 1 9.098992 1 14 13 2 0.0832 H 1.089923 1 109.650550 1 -65.923059 1 15 14 13 0.0365 H 1.090004 1 109.417800 1 173.944344 1 15 14 13 0.1057 H 1.089984 1 109.469237 1 54.300878 1 17 16 15 0.0401 H 1.089941 1 109.474443 1 174.305320 1 17 16 15 0.0819 H 1.090007 1 109.493993 1 -56.853911 1 23 16 15 0.0370 H 1.090010 1 109.520188 1 -176.921789 1 23 16 15 0.0914 H 1.089973 1 109.629505 1 -9.105264 1 24 13 2 0.0977 H 1.089982 1 109.630843 1 111.477248 1 24 13 2 0.0838 0 0.000000 0 0.000000 0 0.000000 0 0 0 0