Wall clock time and date at job start Thu Jan 16 2020 19:16:04 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 REAL300033168177.mol2 38 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 10 H 14 N 4 O 3 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 286.359892 kcal Electronic energy + Delta-G solvation = -33223.288478 eV Core-core repulsion = 27366.826394 eV Total energy + Delta-G solvation = -5856.462084 eV Dipole moment from CM2 point charges = 19.99328 debye Charge on system = -1 No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 365.084 amu Computer time = 8.14 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 -1.64 7.74 37.16 0.29 -1.35 16 2 C -0.12 -0.99 2.63 -90.62 -0.24 -1.23 16 3 C 0.13 0.81 5.06 -4.04 -0.02 0.79 16 4 N -0.70 -2.51 5.28 -60.29 -0.32 -2.83 16 5 C 0.46 2.56 7.15 -10.98 -0.08 2.49 16 6 O -0.45 -5.00 12.46 5.56 0.07 -4.94 16 7 C 0.36 1.01 5.47 36.01 0.20 1.21 16 8 F 0.00 -0.01 16.66 2.25 0.04 0.03 16 9 F -0.19 -2.72 13.71 2.25 0.03 -2.69 16 10 F -0.29 -3.55 15.87 2.25 0.04 -3.52 16 11 F -0.08 -0.96 13.71 2.25 0.03 -0.93 16 12 F -0.20 -2.43 15.88 2.25 0.04 -2.39 16 13 C 0.13 1.43 4.97 -4.05 -0.02 1.41 16 14 N -0.62 -9.47 2.76 -182.82 -0.50 -9.97 16 15 C 0.09 1.22 9.19 59.85 0.55 1.77 16 16 C 0.60 13.09 6.40 -12.48 -0.08 13.01 16 17 O -0.50 -12.26 13.14 -12.84 -0.17 -12.43 16 18 C -0.05 -1.34 6.45 -83.92 -0.54 -1.88 16 19 N -0.49 -10.21 7.65 24.03 0.18 -10.02 16 20 S 0.38 7.90 24.20 -107.50 -2.60 5.30 16 21 N -0.60 -16.48 12.18 28.50 0.35 -16.13 16 22 C 0.38 11.42 8.18 -17.49 -0.14 11.28 16 23 O -0.66 -22.98 17.66 -37.20 -0.66 -23.64 16 24 H 0.04 0.33 7.18 -51.93 -0.37 -0.05 16 25 H 0.07 1.13 5.95 -51.93 -0.31 0.82 16 26 H 0.07 0.93 7.92 -51.93 -0.41 0.52 16 27 H 0.08 0.55 8.14 -51.93 -0.42 0.13 16 28 H 0.09 0.67 8.14 -51.93 -0.42 0.24 16 29 H 0.08 0.48 8.14 -51.93 -0.42 0.06 16 30 H 0.41 0.11 7.66 -40.82 -0.31 -0.20 16 31 H 0.18 -0.40 7.65 -51.93 -0.40 -0.80 16 32 H 0.18 -0.28 7.65 -51.93 -0.40 -0.68 16 33 H 0.08 0.64 8.07 -51.93 -0.42 0.22 16 34 H 0.09 1.13 7.50 -51.93 -0.39 0.74 16 35 H 0.05 0.71 8.07 -51.93 -0.42 0.29 16 36 H 0.09 1.33 5.83 -51.93 -0.30 1.02 16 37 H 0.05 0.49 8.03 -51.93 -0.42 0.07 16 LS Contribution 340.35 15.07 5.13 5.13 Total: -1.00 -45.29 340.35 -3.85 -49.14 The number of atoms in the molecule is 37 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 335.500 kcal (2) G-P(sol) polarization free energy of solvation -45.286 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 290.214 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.854 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.140 kcal (6) G-S(sol) free energy of system = (1) + (5) 286.360 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 REAL300033168177.mol2 38 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1433 C 1.529976 1 0.000000 0 0.000000 0 1 0 0 -0.1199 C 1.529985 1 109.474527 1 0.000000 0 2 1 0 0.1285 N 1.465014 1 109.470230 1 -64.998668 1 3 2 1 -0.7019 C 1.347783 1 119.995977 1 179.974377 1 4 3 2 0.4642 O 1.212771 1 120.004503 1 0.025623 1 5 4 3 -0.4550 C 1.507016 1 119.997358 1 179.974377 1 5 4 3 0.3575 Xx 1.809959 1 109.472155 1 180.025623 1 7 5 4 F 7.879280 1 98.814949 1 -20.781076 1 2 1 3 -0.0008 F 1.610010 1 89.999254 1 -45.000484 1 8 7 5 -0.1944 F 1.609925 1 90.001635 1 135.003431 1 8 7 5 -0.2908 F 1.609961 1 90.001577 1 45.001671 1 8 7 5 -0.0753 F 1.610089 1 89.999278 1 -135.000286 1 8 7 5 -0.2001 C 1.530003 1 109.472384 1 120.004887 1 2 1 3 0.1287 N 1.464897 1 109.474839 1 64.997380 1 14 2 1 -0.6165 C 1.464989 1 120.000920 1 90.002552 1 15 14 2 0.0949 C 1.347787 1 120.003840 1 -89.997715 1 15 14 2 0.6032 O 1.216027 1 119.996273 1 5.195859 1 17 15 14 -0.4964 C 1.475051 1 120.007192 1 -174.803250 1 17 15 14 -0.0545 N 1.311764 1 122.573527 1 6.280411 1 19 17 15 -0.4887 S 1.562001 1 108.935692 1 179.974377 1 20 19 17 0.3786 N 1.693499 1 97.398731 1 -0.025623 1 21 20 19 -0.5969 C 1.309307 1 106.294957 1 -0.251199 1 22 21 20 0.3840 O 1.357901 1 123.736207 1 179.974377 1 23 22 21 -0.6590 H 1.089945 1 109.469282 1 60.000861 1 1 2 3 0.0411 H 1.089990 1 109.470889 1 180.025623 1 1 2 3 0.0693 H 1.090011 1 109.468113 1 -60.002875 1 1 2 3 0.0678 H 1.090024 1 109.473326 1 -119.997284 1 2 1 3 0.0804 H 1.089989 1 109.469084 1 54.997873 1 3 2 1 0.0850 H 1.090032 1 109.473709 1 174.999129 1 3 2 1 0.0815 H 0.969964 1 120.001908 1 -0.025623 1 4 3 2 0.4091 H 1.089970 1 109.472417 1 -59.993730 1 7 5 4 0.1832 H 1.090032 1 109.470978 1 60.001583 1 7 5 4 0.1762 H 1.090020 1 109.473233 1 -174.998030 1 14 2 1 0.0778 H 1.090016 1 109.470805 1 -55.003635 1 14 2 1 0.0872 H 1.090006 1 109.471397 1 95.326512 1 16 15 14 0.0533 H 1.090058 1 109.473816 1 -144.673518 1 16 15 14 0.0884 H 1.089956 1 109.472455 1 -24.678057 1 16 15 14 0.0535 0 0.000000 0 0.000000 0 0.000000 0 0 0 0