Wall clock time and date at job start Mon Jan 13 2020 20:56:04 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 REAL300008430922.mol2 58 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 20 H 31 N O 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = -52.902409 kcal Electronic energy + Delta-G solvation = -36929.576946 eV Core-core repulsion = 32138.713448 eV Total energy + Delta-G solvation = -4790.863498 eV Dipole moment from CM2 point charges = 31.29394 debye Charge on system = -1 No. of doubly occupied orbitals = 73 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 365.243 amu Computer time = 9.82 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 -1.61 7.78 37.16 0.29 -1.32 16 2 C 0.15 1.89 1.57 -89.98 -0.14 1.75 16 3 C -0.15 -1.45 7.79 37.16 0.29 -1.16 16 4 O -0.56 -8.87 14.24 -59.50 -0.85 -9.71 16 5 C 0.31 1.97 6.43 -26.69 -0.17 1.80 16 6 C -0.17 -1.08 5.38 -26.61 -0.14 -1.22 16 7 C 0.13 0.76 6.44 -3.71 -0.02 0.74 16 8 N -0.63 -4.99 2.98 -173.03 -0.52 -5.50 16 9 C 0.53 6.94 7.07 -10.98 -0.08 6.86 16 10 O -0.51 -8.89 14.84 5.55 0.08 -8.81 16 11 C -0.11 -1.58 2.29 -90.03 -0.21 -1.78 16 12 C -0.11 -1.22 5.57 -24.66 -0.14 -1.35 16 13 C -0.08 -1.21 6.58 -25.22 -0.17 -1.38 16 14 C -0.12 -2.34 2.43 -154.26 -0.38 -2.71 16 15 C -0.16 -3.37 9.94 -26.91 -0.27 -3.63 16 16 C -0.19 -4.78 6.11 -91.96 -0.56 -5.35 16 17 C 0.52 16.95 7.59 36.01 0.27 17.22 16 18 O -0.70 -25.35 18.00 -20.23 -0.36 -25.71 16 19 O -0.68 -23.41 14.74 -20.23 -0.30 -23.71 16 20 C -0.09 -1.91 5.48 -25.75 -0.14 -2.05 16 21 C 0.12 0.57 5.51 -3.93 -0.02 0.54 16 22 C -0.18 -1.01 6.06 -26.83 -0.16 -1.17 16 23 O -0.55 -8.79 13.64 -59.50 -0.81 -9.61 16 24 C 0.15 1.89 1.56 -89.98 -0.14 1.75 16 25 C -0.14 -1.65 7.78 37.16 0.29 -1.36 16 26 C -0.15 -1.48 7.78 37.16 0.29 -1.19 16 27 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 28 H 0.06 0.49 7.00 -51.93 -0.36 0.12 16 29 H 0.06 0.79 6.61 -51.92 -0.34 0.45 16 30 H 0.06 0.53 6.62 -51.93 -0.34 0.18 16 31 H 0.06 0.44 7.01 -51.93 -0.36 0.07 16 32 H 0.06 0.57 8.14 -51.93 -0.42 0.14 16 33 H 0.13 0.36 8.14 -51.93 -0.42 -0.06 16 34 H 0.11 0.63 8.14 -51.93 -0.42 0.21 16 35 H 0.11 0.97 8.14 -51.93 -0.42 0.54 16 36 H 0.08 0.26 8.14 -51.93 -0.42 -0.16 16 37 H 0.12 1.00 7.00 -51.93 -0.36 0.63 16 38 H 0.10 1.30 7.58 -51.93 -0.39 0.90 16 39 H 0.07 0.77 8.05 -51.93 -0.42 0.35 16 40 H 0.07 0.48 6.31 -51.93 -0.33 0.16 16 41 H 0.06 0.82 8.11 -51.93 -0.42 0.39 16 42 H 0.07 0.97 8.14 -51.93 -0.42 0.55 16 43 H 0.09 1.95 8.14 -51.93 -0.42 1.53 16 44 H 0.08 1.45 8.14 -51.93 -0.42 1.03 16 45 H 0.09 2.15 8.14 -51.93 -0.42 1.73 16 46 H 0.13 3.22 5.06 -51.93 -0.26 2.96 16 47 H 0.07 1.53 6.85 -51.93 -0.36 1.17 16 48 H 0.13 0.60 4.48 -51.93 -0.23 0.37 16 49 H 0.09 0.16 8.14 -51.93 -0.42 -0.26 16 50 H 0.12 0.62 8.14 -51.93 -0.42 0.20 16 51 H 0.11 0.82 8.14 -51.93 -0.42 0.40 16 52 H 0.06 0.50 6.90 -51.93 -0.36 0.14 16 53 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 54 H 0.06 0.81 6.72 -51.92 -0.35 0.46 16 55 H 0.06 0.53 6.73 -51.93 -0.35 0.18 16 56 H 0.06 0.58 8.14 -51.93 -0.42 0.16 16 57 H 0.06 0.45 6.91 -51.93 -0.36 0.09 16 LS Contribution 425.65 15.07 6.41 6.41 Total: -1.00 -46.96 425.65 -9.59 -56.56 The number of atoms in the molecule is 57 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 3.655 kcal (2) G-P(sol) polarization free energy of solvation -46.963 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -43.308 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.594 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.558 kcal (6) G-S(sol) free energy of system = (1) + (5) -52.902 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 REAL300008430922.mol2 58 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1449 C 1.529979 1 0.000000 0 0.000000 0 1 0 0 0.1489 C 1.529959 1 110.347986 1 0.000000 0 2 1 0 -0.1514 O 1.443130 1 110.393080 1 122.302452 1 2 1 3 -0.5607 Xx 1.434660 1 104.666895 1 142.482447 1 4 2 1 C 1.569982 1 127.558981 1 140.387753 1 5 4 2 0.3074 C 1.530474 1 109.460944 1 180.025623 1 6 5 4 -0.1730 C 1.531897 1 109.309640 1 178.626359 1 7 6 5 0.1267 N 1.469251 1 108.775550 1 54.635962 1 8 7 6 -0.6289 C 1.347764 1 120.629137 1 126.362312 1 9 8 7 0.5312 O 1.212834 1 120.004919 1 0.025623 1 10 9 8 -0.5123 C 1.507051 1 119.999047 1 179.974377 1 10 9 8 -0.1132 C 1.549247 1 110.594327 1 -65.127659 1 12 10 9 -0.1111 C 1.549929 1 102.816775 1 -156.459490 1 13 12 10 -0.0849 C 1.538721 1 104.063182 1 37.573612 1 14 13 12 -0.1165 C 1.525705 1 120.787110 1 120.860833 1 15 14 13 -0.1586 C 1.525470 1 120.823864 1 -167.653424 1 15 14 13 -0.1906 C 1.507012 1 117.506029 1 142.339201 1 17 15 14 0.5182 O 1.219209 1 119.997139 1 149.996383 1 18 17 15 -0.6952 O 1.219205 1 120.002772 1 -30.003854 1 18 17 15 -0.6830 C 1.534843 1 107.066954 1 -23.335985 1 15 14 13 -0.0932 C 1.469195 1 118.741358 1 -53.360753 1 9 8 7 0.1215 C 1.527675 1 109.006688 1 53.310086 1 22 9 8 -0.1801 O 1.434732 1 104.886635 1 -39.347009 1 5 4 2 -0.5487 C 1.439564 1 104.848805 1 39.292489 1 24 5 4 0.1475 C 1.530014 1 110.530952 1 -142.294039 1 25 24 5 -0.1449 C 1.529974 1 110.314696 1 95.392569 1 25 24 5 -0.1520 H 1.089946 1 109.476503 1 -60.849150 1 1 2 3 0.0599 H 1.089988 1 109.474431 1 59.154743 1 1 2 3 0.0554 H 1.090077 1 109.471747 1 179.152645 1 1 2 3 0.0641 H 1.090023 1 109.469379 1 -179.153082 1 3 2 1 0.0575 H 1.090005 1 109.473327 1 -59.157084 1 3 2 1 0.0559 H 1.089959 1 109.474201 1 60.846207 1 3 2 1 0.0599 H 1.090000 1 109.458227 1 -60.026629 1 6 5 4 0.1328 H 1.089947 1 109.496530 1 58.676083 1 7 6 5 0.1140 H 1.089973 1 109.520961 1 -61.404046 1 7 6 5 0.1088 H 1.090014 1 109.589183 1 -65.155031 1 8 7 6 0.0832 H 1.090055 1 109.703359 1 174.491293 1 8 7 6 0.1250 H 1.089930 1 110.427263 1 57.478522 1 12 10 9 0.1023 H 1.090028 1 110.742317 1 -38.129456 1 13 12 10 0.0698 H 1.090009 1 110.739406 1 85.208465 1 13 12 10 0.0682 H 1.090053 1 110.507848 1 156.219331 1 14 13 12 0.0629 H 1.089958 1 110.512852 1 -81.213121 1 14 13 12 0.0696 H 1.090042 1 117.506871 1 -142.278685 1 16 15 14 0.0857 H 1.090035 1 117.511718 1 2.804579 1 16 15 14 0.0812 H 1.090017 1 117.512394 1 -2.708536 1 17 15 14 0.0923 H 1.089931 1 110.067115 1 -119.348726 1 21 15 14 0.1270 H 1.090003 1 110.065890 1 119.118722 1 21 15 14 0.0693 H 1.089956 1 109.592255 1 173.143113 1 22 9 8 0.1269 H 1.090019 1 109.587849 1 -66.429436 1 22 9 8 0.0879 H 1.090001 1 109.563948 1 -174.443537 1 23 22 9 0.1204 H 1.089958 1 109.361677 1 65.497636 1 23 22 9 0.1082 H 1.089946 1 109.472885 1 175.401374 1 26 25 24 0.0561 H 1.089985 1 109.473100 1 -64.593806 1 26 25 24 0.0601 H 1.090093 1 109.469923 1 55.404556 1 26 25 24 0.0640 H 1.090041 1 109.470140 1 -55.278153 1 27 25 24 0.0573 H 1.089940 1 109.470824 1 64.717858 1 27 25 24 0.0599 H 1.089984 1 109.471321 1 -175.278433 1 27 25 24 0.0563 0 0.000000 0 0.000000 0 0.000000 0 0 0 0