Wall clock time and date at job start Mon Jan 13 2020 14:32:06 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 REAL300019828760.mol2 56 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 16 H 28 N 6 O 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 70.949093 kcal Electronic energy + Delta-G solvation = -42946.139480 eV Core-core repulsion = 37677.979412 eV Total energy + Delta-G solvation = -5268.160068 eV Dipole moment from CM2 point charges = 11.13957 debye Charge on system = -1 No. of doubly occupied orbitals = 76 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 384.235 amu Computer time = 8.64 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 0.09 1.52 10.27 59.85 0.61 2.14 16 2 N -0.49 -9.60 3.10 -124.40 -0.39 -9.99 16 3 C 0.53 9.88 6.85 -10.98 -0.08 9.80 16 4 O -0.51 -9.76 16.28 5.56 0.09 -9.67 16 5 C 0.12 2.15 1.42 -69.08 -0.10 2.05 16 6 C 0.29 4.93 9.17 37.16 0.34 5.27 16 7 O -0.50 -10.83 13.34 -59.50 -0.79 -11.63 16 8 C 0.15 2.84 1.56 -89.97 -0.14 2.70 16 9 C -0.14 -2.27 7.78 37.16 0.29 -1.98 16 10 C -0.16 -2.94 7.77 37.16 0.29 -2.65 16 11 C 0.16 2.99 1.57 -89.97 -0.14 2.85 16 12 C -0.14 -2.23 7.78 37.16 0.29 -1.94 16 13 C -0.16 -2.75 7.79 37.16 0.29 -2.46 16 14 O -0.56 -12.27 14.24 -59.50 -0.85 -13.12 16 15 N -0.68 -11.76 4.33 -59.86 -0.26 -12.02 16 16 C 0.67 12.41 8.01 54.05 0.43 12.84 16 17 O -0.56 -11.79 11.54 -19.29 -0.22 -12.01 16 18 O -0.36 -5.92 9.94 -40.31 -0.40 -6.32 16 19 C 0.14 1.87 1.13 -90.62 -0.10 1.77 16 20 C -0.18 -2.45 8.37 37.16 0.31 -2.14 16 21 C -0.14 -1.41 8.85 37.16 0.33 -1.08 16 22 C -0.18 -2.54 8.37 37.16 0.31 -2.23 16 23 C 0.26 5.91 7.99 -320.42 -2.56 3.35 16 24 N -0.40 -9.43 6.62 30.09 0.20 -9.23 16 25 N -0.15 -3.90 13.46 60.35 0.81 -3.09 16 26 N -0.16 -4.34 13.46 60.35 0.81 -3.53 16 27 N -0.38 -9.38 11.76 30.09 0.35 -9.03 16 28 H 0.06 0.90 8.14 -51.92 -0.42 0.47 16 29 H 0.08 1.14 7.65 -51.93 -0.40 0.74 16 30 H 0.09 1.50 7.55 -51.93 -0.39 1.11 16 31 H 0.18 4.02 5.63 -51.93 -0.29 3.73 16 32 H 0.12 1.48 8.14 -51.93 -0.42 1.05 16 33 H 0.15 2.69 5.87 -51.93 -0.30 2.38 16 34 H 0.06 0.76 6.90 -51.93 -0.36 0.41 16 35 H 0.06 0.94 8.14 -51.93 -0.42 0.51 16 36 H 0.06 0.99 6.72 -51.93 -0.35 0.64 16 37 H 0.09 1.95 6.73 -51.93 -0.35 1.60 16 38 H 0.05 1.04 8.14 -51.92 -0.42 0.62 16 39 H 0.05 0.83 6.91 -51.93 -0.36 0.47 16 40 H 0.06 0.90 8.14 -51.93 -0.42 0.48 16 41 H 0.06 0.73 7.00 -51.93 -0.36 0.36 16 42 H 0.06 0.98 6.60 -51.93 -0.34 0.64 16 43 H 0.08 1.62 6.62 -51.92 -0.34 1.27 16 44 H 0.05 0.82 7.01 -51.93 -0.36 0.45 16 45 H 0.06 0.95 8.14 -51.93 -0.42 0.53 16 46 H 0.41 6.15 8.71 -40.82 -0.36 5.79 16 47 H 0.06 0.76 8.14 -51.93 -0.42 0.33 16 48 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 49 H 0.09 1.46 5.88 -51.93 -0.31 1.15 16 50 H 0.07 0.67 8.14 -51.93 -0.42 0.24 16 51 H 0.08 0.62 8.14 -51.93 -0.42 0.20 16 52 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 53 H 0.09 1.54 5.88 -51.93 -0.31 1.24 16 54 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 55 H 0.06 0.84 8.14 -51.93 -0.42 0.41 16 LS Contribution 430.29 15.07 6.48 6.48 Total: -1.00 -32.68 430.29 -4.46 -37.13 The number of atoms in the molecule is 55 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 108.084 kcal (2) G-P(sol) polarization free energy of solvation -32.678 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 75.406 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.457 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.135 kcal (6) G-S(sol) free energy of system = (1) + (5) 70.949 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 REAL300019828760.mol2 56 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0947 N 1.465007 1 0.000000 0 0.000000 0 1 0 0 -0.4919 C 1.347828 1 119.996725 1 0.000000 0 2 1 0 0.5262 O 1.212828 1 119.997681 1 5.323528 1 3 2 1 -0.5115 C 1.507035 1 119.998836 1 -174.674330 1 3 2 1 0.1169 C 1.530055 1 109.468968 1 -80.398226 1 5 3 2 0.2910 Xx 1.569939 1 109.468044 1 176.542558 1 6 5 3 O 1.434759 1 127.558096 1 -0.319645 1 7 6 5 -0.4978 C 1.439599 1 104.847084 1 -140.441219 1 8 7 6 0.1484 C 1.530015 1 110.528078 1 -142.296524 1 9 8 7 -0.1418 C 1.529961 1 110.316918 1 95.387010 1 9 8 7 -0.1559 C 1.542348 1 104.736776 1 -23.397911 1 9 8 7 0.1586 C 1.530019 1 110.387918 1 -118.988784 1 12 9 8 -0.1428 C 1.530005 1 110.488598 1 118.675593 1 12 9 8 -0.1554 O 1.434706 1 127.555517 1 180.025623 1 7 6 5 -0.5564 N 1.464960 1 109.469601 1 159.602449 1 5 3 2 -0.6801 C 1.347719 1 120.002077 1 -85.004054 1 16 5 3 0.6670 O 1.215173 1 119.995996 1 0.025623 1 17 16 5 -0.5637 O 1.346344 1 120.003572 1 180.025623 1 17 16 5 -0.3610 C 1.452003 1 117.000499 1 180.025623 1 19 17 16 0.1371 C 1.530069 1 109.468571 1 60.004003 1 20 19 17 -0.1832 C 1.529950 1 109.471603 1 179.974377 1 20 19 17 -0.1390 C 1.529969 1 109.473845 1 -59.998109 1 20 19 17 -0.1828 C 1.400158 1 120.000502 1 -179.721378 1 2 1 3 0.2584 N 1.325152 1 126.599566 1 -176.645776 1 24 2 1 -0.4041 N 1.289319 1 107.588270 1 179.867328 1 25 24 2 -0.1533 N 1.287555 1 109.016526 1 0.402900 1 26 25 24 -0.1648 N 1.289396 1 109.005869 1 -0.254741 1 27 26 25 -0.3761 H 1.090071 1 109.469114 1 -85.203667 1 1 2 3 0.0630 H 1.089968 1 109.475949 1 34.798529 1 1 2 3 0.0759 H 1.089908 1 109.469004 1 154.803032 1 1 2 3 0.0915 H 1.090000 1 109.466710 1 39.598078 1 5 3 2 0.1822 H 1.089944 1 109.470117 1 -63.459506 1 6 5 3 0.1178 H 1.089976 1 109.470686 1 56.544803 1 6 5 3 0.1494 H 1.089994 1 109.468138 1 175.401612 1 10 9 8 0.0563 H 1.089982 1 109.468845 1 -64.598022 1 10 9 8 0.0587 H 1.090000 1 109.467328 1 55.407494 1 10 9 8 0.0611 H 1.090005 1 109.472894 1 -55.273880 1 11 9 8 0.0899 H 1.090112 1 109.469771 1 64.717440 1 11 9 8 0.0541 H 1.089937 1 109.477699 1 -175.280998 1 11 9 8 0.0506 H 1.089949 1 109.468383 1 176.735680 1 13 12 9 0.0594 H 1.090033 1 109.471664 1 -63.266910 1 13 12 9 0.0550 H 1.090018 1 109.470309 1 56.731351 1 13 12 9 0.0614 H 1.090072 1 109.467707 1 -56.796564 1 14 12 9 0.0793 H 1.090016 1 109.473089 1 63.204371 1 14 12 9 0.0527 H 1.089954 1 109.470652 1 -176.787642 1 14 12 9 0.0557 H 0.970006 1 120.002708 1 95.000514 1 16 5 3 0.4100 H 1.089964 1 109.470274 1 59.998279 1 21 20 19 0.0585 H 1.090014 1 109.466474 1 179.974377 1 21 20 19 0.0677 H 1.090015 1 109.469177 1 -60.003931 1 21 20 19 0.0878 H 1.090050 1 109.470402 1 60.001984 1 22 20 19 0.0663 H 1.090047 1 109.477715 1 180.025623 1 22 20 19 0.0780 H 1.090024 1 109.478468 1 -59.995011 1 22 20 19 0.0652 H 1.090015 1 109.472416 1 59.998718 1 23 20 19 0.0893 H 1.090020 1 109.471290 1 179.974377 1 23 20 19 0.0665 H 1.089955 1 109.468163 1 -60.000236 1 23 20 19 0.0601 0 0.000000 0 0.000000 0 0.000000 0 0 0 0