Wall clock time and date at job start Thu Jan 16 2020 23:36:15 CHARGE=0 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 REAL300018120313.mol2 44 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 15 H 22 N O 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 29.999212 kcal Electronic energy + Delta-G solvation = -26148.934194 eV Core-core repulsion = 22125.697936 eV Total energy + Delta-G solvation = -4023.236258 eV Dipole moment from CM2 point charges = 10.12794 debye No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 0.96 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 -0.67 -4.86 16.52 -20.22 -0.33 -5.19 16 2 C 0.49 2.19 5.42 36.01 0.20 2.38 16 3 O -0.63 -6.83 16.92 -20.22 -0.34 -7.17 16 4 C -0.06 0.34 2.23 -68.86 -0.15 0.19 16 5 C -0.12 0.62 4.36 -26.73 -0.12 0.50 16 6 C -0.12 0.09 2.24 -90.47 -0.20 -0.11 16 7 C -0.12 0.17 5.31 -26.53 -0.14 0.03 16 8 C -0.16 0.05 6.14 -26.59 -0.16 -0.11 16 9 C 0.06 0.01 6.84 37.21 0.25 0.26 16 10 O -0.37 -1.02 10.77 -35.23 -0.38 -1.40 16 11 C 0.07 -0.05 5.84 37.20 0.22 0.17 16 12 N -0.48 5.92 1.51 -109.22 -0.16 5.75 16 13 H 0.43 -5.14 7.95 -39.29 -0.31 -5.45 16 14 H 0.41 -7.03 8.58 -39.29 -0.34 -7.36 16 15 C 0.05 -0.56 5.22 -4.98 -0.03 -0.58 16 16 C -0.14 1.61 5.36 -104.53 -0.56 1.05 16 17 C -0.04 0.40 9.68 -39.63 -0.38 0.02 16 18 C -0.11 0.62 9.75 -39.25 -0.38 0.24 16 19 C 0.33 -1.08 9.80 -38.72 -0.38 -1.46 16 20 O -0.65 -3.21 17.25 -57.73 -1.00 -4.21 16 21 O -0.65 -3.35 17.25 -57.73 -1.00 -4.35 16 22 C -0.11 0.76 9.75 -39.25 -0.38 0.38 16 23 C -0.06 0.62 9.68 -39.63 -0.38 0.24 16 24 H 0.13 -0.89 6.41 -51.93 -0.33 -1.23 16 25 H 0.09 -0.41 8.14 -51.93 -0.42 -0.83 16 26 H 0.07 -0.69 8.13 -51.93 -0.42 -1.12 16 27 H 0.11 0.46 6.44 -51.93 -0.33 0.12 16 28 H 0.07 -0.09 8.14 -51.93 -0.42 -0.51 16 29 H 0.06 -0.19 8.14 -51.93 -0.42 -0.61 16 30 H 0.08 0.10 8.14 -51.93 -0.42 -0.32 16 31 H 0.08 -0.12 8.14 -51.93 -0.42 -0.55 16 32 H 0.10 -0.04 8.14 -51.93 -0.42 -0.47 16 33 H 0.05 -0.07 8.14 -51.93 -0.42 -0.49 16 34 H 0.04 -0.14 8.14 -51.93 -0.42 -0.57 16 35 H 0.09 -0.08 6.64 -51.93 -0.34 -0.43 16 36 H 0.14 -1.94 8.05 -51.92 -0.42 -2.35 16 37 H 0.15 -1.21 6.76 -51.93 -0.35 -1.56 16 38 H 0.18 -1.75 8.06 -52.48 -0.42 -2.18 16 39 H 0.18 -0.88 7.77 -52.48 -0.41 -1.28 16 40 H 0.34 0.92 8.90 45.56 0.41 1.32 16 41 H 0.34 0.97 8.90 45.56 0.41 1.37 16 42 H 0.18 -1.13 7.77 -52.49 -0.41 -1.54 16 43 H 0.17 -2.50 8.06 -52.49 -0.42 -2.93 16 LS Contribution 351.39 15.07 5.30 5.30 Total: 0.00 -29.43 351.39 -7.61 -37.04 The number of atoms in the molecule is 43 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 67.043 kcal (2) G-P(sol) polarization free energy of solvation -29.435 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 37.608 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.609 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.044 kcal (6) G-S(sol) free energy of system = (1) + (5) 29.999 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 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 REAL300018120313.mol2 44 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6694 C 1.219192 1 0.000000 0 0.000000 0 1 0 0 0.4926 O 1.219184 1 120.002902 1 0.000000 0 2 1 0 -0.6257 C 1.506999 1 119.995191 1 179.974377 1 2 1 3 -0.0619 C 1.530044 1 109.472661 1 90.003064 1 4 2 1 -0.1154 C 1.530007 1 109.470415 1 63.912871 1 5 4 2 -0.1224 C 1.532095 1 109.534335 1 -174.391390 1 6 5 4 -0.1157 C 1.531765 1 109.038390 1 -176.879988 1 7 6 5 -0.1580 C 1.530964 1 109.165210 1 56.982708 1 8 7 6 0.0580 O 1.429066 1 109.411587 1 -57.609042 1 9 8 7 -0.3743 C 1.429023 1 114.100254 1 61.155391 1 10 9 8 0.0690 N 1.468979 1 109.474292 1 -30.001792 1 4 2 1 -0.4848 H 1.009065 1 109.469459 1 53.894868 1 12 4 2 0.4302 H 1.008986 1 109.472232 1 173.888221 1 12 4 2 0.4092 C 1.468906 1 109.473139 1 -66.104816 1 12 4 2 0.0481 C 1.506953 1 109.474744 1 179.974377 1 15 12 4 -0.1435 C 1.383686 1 119.875998 1 -90.276051 1 16 15 12 -0.0442 C 1.379794 1 120.119901 1 179.764001 1 17 16 15 -0.1062 C 1.393895 1 119.876991 1 0.532724 1 18 17 16 0.3279 Xx 1.569977 1 120.121994 1 179.705810 1 19 18 17 O 1.419982 1 120.002626 1 180.025623 1 20 19 18 -0.6540 O 1.420044 1 119.999158 1 0.025623 1 20 19 18 -0.6460 C 1.393912 1 119.758595 1 -0.278941 1 19 18 17 -0.1092 C 1.379785 1 119.874601 1 0.025623 1 23 19 18 -0.0552 H 1.090059 1 109.467927 1 -150.003463 1 4 2 1 0.1324 H 1.090021 1 109.468106 1 -56.084956 1 5 4 2 0.0872 H 1.089967 1 109.472603 1 -176.085426 1 5 4 2 0.0748 H 1.089922 1 109.576725 1 -54.231938 1 6 5 4 0.1084 H 1.089977 1 109.540318 1 63.249823 1 7 6 5 0.0699 H 1.089977 1 109.610652 1 -56.970169 1 7 6 5 0.0621 H 1.089955 1 109.528621 1 -62.925516 1 8 7 6 0.0761 H 1.090068 1 109.518712 1 176.880934 1 8 7 6 0.0753 H 1.089980 1 109.480763 1 -177.595789 1 9 8 7 0.0953 H 1.090048 1 109.480470 1 62.367091 1 9 8 7 0.0486 H 1.090005 1 109.480549 1 58.826006 1 11 10 9 0.0447 H 1.089998 1 109.479332 1 178.841977 1 11 10 9 0.0936 H 1.090091 1 109.471194 1 -60.000829 1 15 12 4 0.1395 H 1.090054 1 109.472551 1 59.995747 1 15 12 4 0.1532 H 1.080036 1 119.943569 1 0.025623 1 17 16 15 0.1783 H 1.080030 1 120.063991 1 -179.760240 1 18 17 16 0.1799 H 0.966958 1 114.005298 1 179.974377 1 21 20 19 0.3412 H 0.966995 1 113.999115 1 180.025623 1 22 20 19 0.3420 H 1.079952 1 120.063457 1 180.025623 1 23 19 18 0.1783 H 1.079948 1 119.938443 1 180.025623 1 24 23 19 0.1701 0 0.000000 0 0.000000 0 0.000000 0 0 0 0