Wall clock time and date at job start Mon Jan 13 2020 21:02:24 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 REAL300019974264.mol2 52 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 18 H 24 N 6 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 164.578644 kcal Electronic energy + Delta-G solvation = -36307.876581 eV Core-core repulsion = 31479.311656 eV Total energy + Delta-G solvation = -4828.564926 eV Dipole moment from CM2 point charges = 24.82776 debye Charge on system = -1 No. of doubly occupied orbitals = 72 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 372.205 amu Computer time = 5.89 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 -0.14 -1.60 7.78 37.16 0.29 -1.31 16 2 C 0.15 1.91 1.57 -89.98 -0.14 1.77 16 3 C -0.15 -1.62 7.79 37.16 0.29 -1.33 16 4 O -0.54 -8.99 14.24 -59.50 -0.85 -9.84 16 5 C 0.29 2.52 6.60 -26.83 -0.18 2.34 16 6 C -0.16 -1.00 5.19 -26.69 -0.14 -1.13 16 7 C -0.12 -0.61 6.08 -26.61 -0.16 -0.77 16 8 C 0.05 0.38 5.88 -3.71 -0.02 0.36 16 9 N -0.59 -5.58 2.98 -174.08 -0.52 -6.09 16 10 C 0.59 7.39 7.65 -12.25 -0.09 7.30 16 11 O -0.52 -7.78 15.78 5.34 0.08 -7.70 16 12 C 0.04 0.54 6.58 -82.99 -0.55 0.00 16 13 C -0.10 -1.32 9.61 -39.11 -0.38 -1.69 16 14 C -0.07 -1.14 9.82 -39.00 -0.38 -1.52 16 15 C 0.04 0.75 5.90 -104.64 -0.62 0.13 16 16 C 0.07 1.64 7.94 -156.39 -1.24 0.40 16 17 N -0.36 -9.46 12.17 32.13 0.39 -9.07 16 18 N -0.18 -5.14 13.45 60.35 0.81 -4.33 16 19 N -0.18 -5.19 13.45 60.35 0.81 -4.38 16 20 N -0.36 -9.63 12.22 32.13 0.39 -9.24 16 21 C 0.11 1.69 10.87 -17.22 -0.19 1.50 16 22 N -0.45 -5.90 6.10 -9.55 -0.06 -5.95 16 23 C 0.07 0.62 6.42 -3.93 -0.03 0.59 16 24 O -0.55 -8.50 13.65 -59.50 -0.81 -9.32 16 25 C 0.15 1.89 1.56 -89.97 -0.14 1.75 16 26 C -0.14 -1.54 7.78 37.16 0.29 -1.25 16 27 C -0.15 -1.51 7.78 37.16 0.29 -1.23 16 28 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 29 H 0.06 0.50 7.00 -51.93 -0.36 0.13 16 30 H 0.06 0.77 6.61 -51.92 -0.34 0.43 16 31 H 0.06 0.62 6.62 -51.93 -0.34 0.28 16 32 H 0.06 0.49 7.01 -51.93 -0.36 0.13 16 33 H 0.06 0.69 8.14 -51.93 -0.42 0.26 16 34 H 0.13 0.98 8.14 -51.93 -0.42 0.56 16 35 H 0.10 0.66 8.14 -51.93 -0.42 0.23 16 36 H 0.11 0.69 8.14 -51.93 -0.42 0.27 16 37 H 0.11 0.39 8.14 -51.93 -0.42 -0.03 16 38 H 0.08 0.40 8.14 -51.93 -0.42 -0.02 16 39 H 0.08 0.54 8.14 -51.93 -0.42 0.11 16 40 H 0.17 1.58 4.01 -85.00 -0.34 1.24 16 41 H 0.15 1.81 7.66 -52.49 -0.40 1.40 16 42 H 0.15 2.42 7.95 -52.48 -0.42 2.00 16 43 H 0.17 2.60 7.89 -52.49 -0.41 2.19 16 44 H 0.12 1.36 7.00 -51.93 -0.36 1.00 16 45 H 0.10 0.78 8.14 -51.93 -0.42 0.36 16 46 H 0.06 0.49 6.90 -51.93 -0.36 0.13 16 47 H 0.06 0.63 8.14 -51.93 -0.42 0.20 16 48 H 0.06 0.76 6.72 -51.93 -0.35 0.41 16 49 H 0.06 0.58 6.73 -51.93 -0.35 0.23 16 50 H 0.06 0.59 8.14 -51.93 -0.42 0.17 16 51 H 0.06 0.47 6.91 -51.93 -0.36 0.12 16 LS Contribution 405.41 15.07 6.11 6.11 Total: -1.00 -35.71 405.41 -6.15 -41.85 The number of atoms in the molecule is 51 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 206.432 kcal (2) G-P(sol) polarization free energy of solvation -35.705 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 170.727 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.148 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.853 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.579 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 REAL300019974264.mol2 52 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1441 C 1.529996 1 0.000000 0 0.000000 0 1 0 0 0.1466 C 1.529997 1 110.347018 1 0.000000 0 2 1 0 -0.1535 O 1.443133 1 110.392452 1 122.303029 1 2 1 3 -0.5393 Xx 1.434694 1 104.662348 1 142.485021 1 4 2 1 C 1.570024 1 127.553883 1 140.389413 1 5 4 2 0.2916 C 1.530442 1 109.495379 1 179.974377 1 6 5 4 -0.1587 C 1.530386 1 109.536779 1 -178.684068 1 7 6 5 -0.1184 C 1.531924 1 109.312923 1 -61.360556 1 8 7 6 0.0513 N 1.469259 1 108.776284 1 54.634456 1 9 8 7 -0.5870 C 1.347760 1 120.626404 1 126.370950 1 10 9 8 0.5871 O 1.215329 1 119.997201 1 -172.244526 1 11 10 9 -0.5191 C 1.480302 1 120.005275 1 7.757553 1 11 10 9 0.0406 C 1.394057 1 119.596596 1 -170.365415 1 13 11 10 -0.0953 C 1.383410 1 119.177299 1 179.764080 1 14 13 11 -0.0706 C 1.396883 1 118.391998 1 0.495587 1 15 14 13 0.0402 C 1.483604 1 120.438859 1 179.782011 1 16 15 14 0.0670 N 1.329051 1 126.668282 1 179.715850 1 17 16 15 -0.3592 N 1.289263 1 107.543067 1 179.974377 1 18 17 16 -0.1806 N 1.287341 1 109.125445 1 0.025623 1 19 18 17 -0.1812 N 1.289263 1 109.120935 1 -0.025623 1 20 19 18 -0.3592 C 1.397047 1 119.121843 1 -0.500255 1 16 15 14 0.1090 N 1.313160 1 120.739237 1 0.258978 1 22 16 15 -0.4507 C 1.469236 1 118.739104 1 -53.361108 1 10 9 8 0.0688 O 1.434655 1 104.887068 1 -39.350032 1 5 4 2 -0.5459 C 1.439507 1 104.849366 1 39.296485 1 25 5 4 0.1497 C 1.529996 1 110.532553 1 -142.297986 1 26 25 5 -0.1441 C 1.530026 1 110.312648 1 95.388610 1 26 25 5 -0.1527 H 1.089966 1 109.472555 1 -60.847267 1 1 2 3 0.0624 H 1.090018 1 109.470920 1 59.154445 1 1 2 3 0.0575 H 1.090077 1 109.471185 1 179.149226 1 1 2 3 0.0646 H 1.090043 1 109.473040 1 -179.156460 1 3 2 1 0.0595 H 1.089946 1 109.476150 1 -59.154614 1 3 2 1 0.0579 H 1.090042 1 109.469683 1 60.850510 1 3 2 1 0.0634 H 1.090039 1 109.498060 1 59.936278 1 6 5 4 0.1330 H 1.090026 1 109.457851 1 61.296578 1 7 6 5 0.1021 H 1.089984 1 109.461589 1 -58.664104 1 7 6 5 0.1052 H 1.089942 1 109.496438 1 178.685557 1 8 7 6 0.1125 H 1.090037 1 109.524922 1 58.603601 1 8 7 6 0.0784 H 1.090013 1 109.585016 1 -65.155085 1 9 8 7 0.0802 H 1.090068 1 109.702470 1 174.492786 1 9 8 7 0.1742 H 1.080019 1 120.408700 1 0.025623 1 14 13 11 0.1479 H 1.080044 1 120.804572 1 -179.750024 1 15 14 13 0.1515 H 1.080003 1 119.631799 1 -179.771065 1 22 16 15 0.1749 H 1.089936 1 109.585741 1 173.145923 1 24 10 9 0.1248 H 1.089980 1 109.589556 1 -66.426584 1 24 10 9 0.0968 H 1.090028 1 109.473908 1 175.403054 1 27 26 25 0.0575 H 1.089990 1 109.475878 1 -64.590852 1 27 26 25 0.0611 H 1.090017 1 109.466790 1 55.406046 1 27 26 25 0.0642 H 1.089986 1 109.473035 1 -55.280137 1 28 26 25 0.0587 H 1.089996 1 109.474050 1 64.725040 1 28 26 25 0.0613 H 1.090045 1 109.471331 1 -175.276247 1 28 26 25 0.0578 0 0.000000 0 0.000000 0 0.000000 0 0 0 0