Wall clock time and date at job start Tue Jan 14 2020 13:53:57 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493724.mol2 35 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 12 H 10 N 4 O 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 294.368201 kcal Electronic energy + Delta-G solvation = -32566.536607 eV Core-core repulsion = 26703.203979 eV Total energy + Delta-G solvation = -5863.332628 eV Dipole moment from CM2 point charges = 23.73596 debye Charge on system = -1 No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 353.081 amu Computer time = 37.70 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 -0.72 -48.69 17.33 19.06 0.33 -48.36 16 2 C 0.46 27.80 8.12 71.24 0.58 28.37 16 3 O -0.73 -49.18 18.00 19.04 0.34 -48.84 16 4 C 0.06 2.36 6.71 85.63 0.57 2.93 16 5 N -0.43 -16.89 2.25 -532.31 -1.20 -18.09 16 6 C 0.20 7.13 12.55 180.27 2.26 9.40 16 7 N -0.52 -18.23 11.26 -196.96 -2.22 -20.44 16 8 C 0.21 6.99 8.01 131.02 1.05 8.04 16 9 N -0.62 -13.29 5.47 -322.74 -1.76 -15.06 16 10 C 0.71 13.53 8.38 179.06 1.50 15.03 16 11 O -0.58 -14.63 10.94 -4.04 -0.04 -14.68 16 12 N -0.65 -5.98 5.34 -317.17 -1.69 -7.68 16 13 C 0.23 2.12 6.29 38.15 0.24 2.36 16 14 C -0.10 -0.72 8.69 22.39 0.19 -0.52 16 15 C -0.01 -0.02 10.04 22.25 0.22 0.21 16 16 C -0.12 -0.86 8.62 22.29 0.19 -0.67 16 17 C 0.35 5.22 4.82 22.25 0.11 5.33 16 18 F -0.22 -8.52 16.66 44.97 0.75 -7.77 16 19 F -0.15 -4.42 15.31 44.97 0.69 -3.73 16 20 F -0.17 -4.80 15.29 44.97 0.69 -4.11 16 21 F -0.15 -4.20 15.30 44.97 0.69 -3.51 16 22 F -0.17 -5.14 15.32 44.97 0.69 -4.46 16 23 C -0.15 -1.64 8.54 22.39 0.19 -1.45 16 24 C -0.07 -2.48 10.43 83.14 0.87 -1.61 16 25 H 0.12 4.29 8.14 -2.39 -0.02 4.27 16 26 H 0.13 4.50 8.14 -2.39 -0.02 4.48 16 27 H 0.23 6.46 8.06 -2.91 -0.02 6.43 16 28 H 0.43 6.06 8.84 -92.71 -0.82 5.24 16 29 H 0.44 0.85 8.84 -92.71 -0.82 0.03 16 30 H 0.18 1.60 6.24 -2.91 -0.02 1.58 16 31 H 0.23 -1.45 8.06 -2.91 -0.02 -1.47 16 32 H 0.19 1.01 7.39 -2.91 -0.02 0.99 16 33 H 0.19 1.87 7.39 -2.91 -0.02 1.85 16 34 H 0.19 7.05 5.86 -2.91 -0.02 7.03 16 Total: -1.00 -102.32 326.64 3.44 -98.88 The number of atoms in the molecule is 34 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 393.250 kcal (2) G-P(sol) polarization free energy of solvation -102.318 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 290.932 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.436 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.882 kcal (6) G-S(sol) free energy of system = (1) + (5) 294.368 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493724.mol2 35 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.7175 C 1.219201 1 0.000000 0 0.000000 0 1 0 0 0.4623 O 1.219248 1 119.997029 1 0.000000 0 2 1 0 -0.7313 C 1.506990 1 120.005547 1 179.719950 1 2 1 3 0.0565 N 1.464952 1 109.467665 1 -0.025623 1 4 2 1 -0.4271 C 1.349647 1 126.388619 1 -89.692520 1 5 4 2 0.2003 N 1.305592 1 108.854969 1 179.974377 1 6 5 4 -0.5243 C 1.343683 1 109.316180 1 0.025623 1 7 6 5 0.2120 N 1.405309 1 126.044072 1 180.025623 1 8 7 6 -0.6180 C 1.347770 1 120.000893 1 179.974377 1 9 8 7 0.7147 O 1.216023 1 119.999684 1 -0.025623 1 10 9 8 -0.5771 N 1.347713 1 120.002332 1 180.025623 1 10 9 8 -0.6548 C 1.399340 1 120.003549 1 175.362619 1 12 10 9 0.2318 C 1.388585 1 120.067714 1 35.335798 1 13 12 10 -0.1017 C 1.381281 1 119.930194 1 180.025623 1 14 13 12 -0.0085 C 1.382588 1 120.069868 1 0.027623 1 15 14 13 -0.1170 C 1.383038 1 120.143716 1 -0.030538 1 16 15 14 0.3499 Xx 1.809986 1 119.967280 1 180.025623 1 17 16 15 F 8.838326 1 119.602421 1 -119.834464 1 9 1 2 -0.2203 F 1.609987 1 90.000722 1 -44.995646 1 18 17 16 -0.1516 F 1.609987 1 89.999278 1 135.004354 1 18 17 16 -0.1682 F 1.609944 1 90.001438 1 45.004151 1 18 17 16 -0.1535 F 1.609997 1 90.001541 1 -134.996345 1 18 17 16 -0.1666 C 1.380976 1 120.067431 1 -0.268897 1 17 16 15 -0.1493 C 1.352019 1 107.907292 1 -0.234394 1 8 7 6 -0.0655 H 1.090025 1 109.467024 1 119.998016 1 4 2 1 0.1162 H 1.090038 1 109.471922 1 -120.001550 1 4 2 1 0.1317 H 1.080013 1 125.569351 1 -0.053328 1 6 5 4 0.2302 H 0.970028 1 120.005252 1 -0.025623 1 9 8 7 0.4280 H 0.969997 1 120.003308 1 -4.639749 1 12 10 9 0.4372 H 1.080015 1 120.030940 1 -0.025623 1 14 13 12 0.1836 H 1.079968 1 119.966215 1 179.974377 1 15 14 13 0.2299 H 1.080005 1 119.933475 1 179.974377 1 16 15 14 0.1926 H 1.079969 1 120.033332 1 179.974377 1 24 17 16 0.1876 H 1.079951 1 126.654278 1 179.974377 1 25 8 7 0.1877 0 0.000000 0 0.000000 0 0.000000 0 0 0 0