Wall clock time and date at job start Fri Jan 17 2020 00:33:32 CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534614.mol2 43 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 14 H 20 N O 2 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 325.147641 kcal Electronic energy + Delta-G solvation = -31507.418187 eV Core-core repulsion = 26193.016145 eV Total energy + Delta-G solvation = -5314.402041 eV Dipole moment from CM2 point charges = 26.91375 debye No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 329.151 amu Computer time = 18.89 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 C -0.07 2.72 8.39 127.69 1.07 3.79 16 2 N -0.37 16.78 0.47 -927.06 -0.44 16.34 16 3 H 0.44 -21.95 8.31 -89.70 -0.75 -22.69 16 4 C 0.00 -0.17 3.94 86.30 0.34 0.17 16 5 C -0.11 1.42 3.65 30.59 0.11 1.53 16 6 C -0.12 -0.75 0.76 -52.93 -0.04 -0.79 16 7 C -0.12 -0.15 7.72 71.98 0.56 0.40 16 8 C -0.13 -0.26 8.10 71.98 0.58 0.32 16 9 C 0.46 15.59 6.80 71.23 0.48 16.07 16 10 O -0.75 -35.10 17.07 19.05 0.33 -34.77 16 11 O -0.74 -30.79 17.07 19.04 0.33 -30.47 16 12 C 0.05 -2.35 4.81 85.55 0.41 -1.94 16 13 C -0.07 3.05 4.72 -19.87 -0.09 2.96 16 14 C -0.04 1.95 9.70 22.27 0.22 2.16 16 15 C -0.04 1.56 10.05 22.27 0.22 1.79 16 16 C -0.11 2.61 8.62 22.27 0.19 2.80 16 17 C 0.31 -5.69 4.82 22.27 0.11 -5.58 16 18 F -0.21 -3.79 16.66 44.97 0.75 -3.04 16 19 F -0.17 -0.96 15.31 44.97 0.69 -0.27 16 20 F -0.16 -0.30 15.31 44.97 0.69 0.39 16 21 F -0.17 -0.94 15.32 44.97 0.69 -0.25 16 22 F -0.16 -0.43 15.31 44.97 0.69 0.26 16 23 C -0.10 3.10 6.41 22.27 0.14 3.25 16 24 H 0.12 -4.58 5.94 -2.39 -0.01 -4.60 16 25 H 0.11 -3.35 6.28 -2.38 -0.01 -3.36 16 26 H 0.14 -5.62 8.08 -2.39 -0.02 -5.64 16 27 H 0.17 -7.34 6.31 -2.39 -0.02 -7.35 16 28 H 0.15 -5.90 6.38 -2.39 -0.02 -5.92 16 29 H 0.07 -0.59 6.11 -2.39 -0.01 -0.61 16 30 H 0.07 -0.87 8.14 -2.39 -0.02 -0.88 16 31 H 0.12 -1.94 6.43 -2.39 -0.02 -1.96 16 32 H 0.02 0.22 7.85 -2.39 -0.02 0.20 16 33 H 0.04 0.14 8.14 -2.39 -0.02 0.12 16 34 H 0.04 0.22 8.14 -2.39 -0.02 0.20 16 35 H 0.02 0.21 8.14 -2.39 -0.02 0.19 16 36 H 0.12 -1.78 6.43 -2.39 -0.02 -1.80 16 37 H 0.17 -8.95 8.03 -2.39 -0.02 -8.97 16 38 H 0.21 -12.25 7.97 -2.39 -0.02 -12.27 16 39 H 0.23 -12.45 8.06 -2.91 -0.02 -12.47 16 40 H 0.21 -8.67 8.06 -2.92 -0.02 -8.69 16 41 H 0.17 -3.43 7.40 -2.91 -0.02 -3.45 16 42 H 0.20 -6.07 7.30 -2.91 -0.02 -6.09 16 Total: 0.00 -137.86 348.53 6.93 -130.94 The number of atoms in the molecule is 42 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 456.085 kcal (2) G-P(sol) polarization free energy of solvation -137.864 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 318.221 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.926 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -130.938 kcal (6) G-S(sol) free energy of system = (1) + (5) 325.148 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534614.mol2 43 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0715 N 1.469057 1 0.000000 0 0.000000 0 1 0 0 -0.3687 H 1.008969 1 109.472243 1 0.000000 0 2 1 0 0.4406 C 1.469018 1 109.469002 1 -120.002229 1 2 1 3 0.0047 C 1.529932 1 109.474146 1 65.001349 1 4 2 1 -0.1144 C 1.530022 1 109.473717 1 179.974377 1 5 4 2 -0.1161 C 1.530043 1 109.469539 1 -59.996773 1 6 5 4 -0.1237 C 1.530029 1 109.467541 1 60.000850 1 6 5 4 -0.1307 C 1.506940 1 109.471086 1 179.974377 1 6 5 4 0.4584 O 1.219218 1 119.997140 1 150.002108 1 9 6 5 -0.7536 O 1.219235 1 120.004513 1 -30.000827 1 9 6 5 -0.7446 C 1.468989 1 109.469055 1 119.996213 1 2 1 3 0.0463 C 1.506923 1 109.472566 1 -64.999606 1 12 2 1 -0.0713 C 1.382151 1 120.002020 1 -89.725102 1 13 12 2 -0.0440 C 1.382567 1 120.004468 1 179.974377 1 14 13 12 -0.0433 C 1.382177 1 119.995185 1 -0.025623 1 15 14 13 -0.1088 C 1.382526 1 120.001853 1 -0.026742 1 16 15 14 0.3150 Xx 1.810053 1 119.997308 1 179.974377 1 17 16 15 F 7.257890 1 52.127567 1 91.229917 1 2 1 3 -0.2120 F 1.609989 1 90.002412 1 -44.996190 1 18 17 16 -0.1664 F 1.609989 1 89.997588 1 135.003810 1 18 17 16 -0.1612 F 1.609986 1 89.999775 1 45.004297 1 18 17 16 -0.1676 F 1.610040 1 89.999199 1 -134.998511 1 18 17 16 -0.1592 C 1.382097 1 120.003193 1 -0.180334 1 17 16 15 -0.1024 H 1.089918 1 109.474586 1 -59.998621 1 1 2 3 0.1192 H 1.090045 1 109.470400 1 60.002887 1 1 2 3 0.1094 H 1.090003 1 109.470330 1 180.025623 1 1 2 3 0.1403 H 1.090005 1 109.467195 1 -174.999229 1 4 2 1 0.1733 H 1.090018 1 109.471129 1 -55.002932 1 4 2 1 0.1533 H 1.090005 1 109.471300 1 -60.003091 1 5 4 2 0.0729 H 1.090018 1 109.473299 1 59.997048 1 5 4 2 0.0742 H 1.089931 1 109.469614 1 59.999651 1 7 6 5 0.1201 H 1.089977 1 109.464904 1 179.974377 1 7 6 5 0.0167 H 1.090018 1 109.469159 1 -60.006039 1 7 6 5 0.0407 H 1.090005 1 109.473056 1 60.001900 1 8 6 5 0.0398 H 1.090012 1 109.471982 1 180.025623 1 8 6 5 0.0178 H 1.090003 1 109.469271 1 -59.998686 1 8 6 5 0.1231 H 1.090021 1 109.468615 1 54.999900 1 12 2 1 0.1700 H 1.090015 1 109.469927 1 174.996271 1 12 2 1 0.2085 H 1.080001 1 119.996578 1 -0.025623 1 14 13 12 0.2320 H 1.079883 1 120.002649 1 179.974377 1 15 14 13 0.2139 H 1.079995 1 120.000005 1 179.974377 1 16 15 14 0.1730 H 1.079995 1 120.005622 1 179.974377 1 24 17 16 0.1962 0 0.000000 0 0.000000 0 0.000000 0 0 0 0