Wall clock time and date at job start Mon Jan 13 2020 18:03:20 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 REAL300019679963.mol2 28 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 9 H 7 N 5 O F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 420.634678 kcal Electronic energy + Delta-G solvation = -24812.379069 eV Core-core repulsion = 19810.223999 eV Total energy + Delta-G solvation = -5002.155071 eV Dipole moment from CM2 point charges = 17.08309 debye Charge on system = -1 No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 296.062 amu Computer time = 8.65 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 -0.53 -7.42 16.35 5.32 0.09 -7.33 15 2 C 0.56 6.30 7.77 -12.33 -0.10 6.20 15 3 N -0.70 -9.30 5.50 -62.43 -0.34 -9.64 15 4 C 0.24 4.17 6.30 -5.19 -0.03 4.14 15 5 C 0.02 0.55 7.73 -156.72 -1.21 -0.66 15 6 N -0.37 -9.77 12.43 32.44 0.40 -9.37 15 7 N -0.19 -5.38 13.47 60.35 0.81 -4.57 15 8 N -0.19 -5.38 13.47 60.35 0.81 -4.57 15 9 N -0.37 -9.78 12.43 32.44 0.40 -9.38 15 10 C -0.10 -0.75 5.87 -104.96 -0.62 -1.37 15 11 C -0.03 -0.19 9.54 -39.19 -0.37 -0.56 15 12 C -0.11 -0.72 8.60 -39.64 -0.34 -1.06 15 13 C 0.39 3.32 4.83 -39.49 -0.19 3.13 15 14 F -0.13 -2.46 16.66 2.25 0.04 -2.42 15 15 F -0.17 -2.48 15.30 2.25 0.03 -2.45 15 16 F -0.17 -2.46 15.30 2.25 0.03 -2.43 15 17 F -0.17 -2.46 15.30 2.25 0.03 -2.43 15 18 F -0.17 -2.48 15.30 2.25 0.03 -2.44 15 19 C -0.11 -0.68 8.60 -39.64 -0.34 -1.02 15 20 C -0.01 -0.05 9.60 -39.19 -0.38 -0.42 15 21 H 0.40 4.84 6.50 -40.82 -0.27 4.57 15 22 H 0.08 1.41 8.14 -51.93 -0.42 0.99 15 23 H 0.08 1.41 8.14 -51.93 -0.42 0.99 15 24 H 0.18 0.76 6.41 -52.49 -0.34 0.42 15 25 H 0.19 1.05 7.38 -52.49 -0.39 0.66 15 26 H 0.19 0.88 7.38 -52.49 -0.39 0.49 15 27 H 0.19 0.75 7.65 -52.48 -0.40 0.35 15 LS Contribution 271.93 15.07 4.10 4.10 Total: -1.00 -36.32 271.93 0.25 -36.07 The number of atoms in the molecule is 27 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 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 456.704 kcal (2) G-P(sol) polarization free energy of solvation -36.316 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 420.388 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.247 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.069 kcal (6) G-S(sol) free energy of system = (1) + (5) 420.635 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 REAL300019679963.mol2 28 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5256 C 1.215530 1 0.000000 0 0.000000 0 1 0 0 0.5563 N 1.347766 1 119.999238 1 0.000000 0 2 1 0 -0.6977 C 1.464987 1 120.001990 1 -0.025623 1 3 2 1 0.2386 C 1.507011 1 109.472641 1 180.025623 1 4 3 2 0.0234 N 1.320967 1 126.536468 1 -89.689196 1 5 4 3 -0.3712 N 1.289362 1 107.643400 1 179.974377 1 6 5 4 -0.1891 N 1.287865 1 108.895936 1 0.025623 1 7 6 5 -0.1891 N 1.289448 1 108.890078 1 -0.249550 1 8 7 6 -0.3713 C 1.478502 1 120.001853 1 179.719544 1 2 1 3 -0.1048 C 1.395783 1 120.146324 1 -179.724203 1 10 2 1 -0.0336 C 1.379472 1 119.853862 1 179.974377 1 11 10 2 -0.1130 C 1.383637 1 120.143978 1 0.027026 1 12 11 10 0.3905 Xx 1.810027 1 119.849695 1 180.025623 1 13 12 11 F 7.667655 1 120.000723 1 179.706941 1 2 1 3 -0.1348 F 1.609979 1 89.998649 1 134.998858 1 14 13 12 -0.1711 F 1.609988 1 89.999636 1 -45.005863 1 14 13 12 -0.1666 F 1.610071 1 89.998683 1 -135.004396 1 14 13 12 -0.1701 F 1.609904 1 90.002708 1 44.996534 1 14 13 12 -0.1672 C 1.383585 1 120.296358 1 -0.025623 1 13 12 11 -0.1149 C 1.379542 1 120.138939 1 -0.254658 1 20 13 12 -0.0087 H 0.970005 1 119.997267 1 180.025623 1 3 2 1 0.4021 H 1.089979 1 109.471339 1 -59.993295 1 4 3 2 0.0828 H 1.089967 1 109.466907 1 60.002847 1 4 3 2 0.0829 H 1.079991 1 120.067464 1 -0.038926 1 11 10 2 0.1807 H 1.079965 1 119.927642 1 180.025623 1 12 11 10 0.1899 H 1.079935 1 119.931127 1 180.025623 1 20 13 12 0.1898 H 1.080054 1 120.072051 1 180.025623 1 21 20 13 0.1917 0 0.000000 0 0.000000 0 0.000000 0 0 0 0