Wall clock time and date at job start Tue Jan 14 2020 11:54:03 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. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.52992 * 1 3 3 C 1.50705 * 109.46200 * 2 1 4 4 O 1.21929 * 119.99705 * 59.99607 * 3 2 1 5 5 O 1.21918 * 120.00231 * 240.00071 * 3 2 1 6 6 C 1.53039 * 109.46049 * 119.95693 * 2 1 3 7 7 C 1.53189 * 109.31147 * 58.65763 * 6 2 1 8 8 N 1.46924 * 108.77723 * 54.63656 * 7 6 2 9 9 C 1.34776 * 120.63307 * 126.41364 * 8 7 6 10 10 O 1.21588 * 120.00232 * 354.76253 * 9 8 7 11 11 N 1.34779 * 120.00266 * 174.76264 * 9 8 7 12 12 C 1.39940 * 120.00329 * 185.30030 * 11 9 8 13 13 C 1.38864 * 120.06973 * 33.36404 * 12 11 9 14 14 C 1.38109 * 119.92929 * 179.97438 * 13 12 11 15 15 C 1.38274 * 120.07255 * 359.97438 * 14 13 12 16 Xx 1.81011 * 119.93197 * 179.97438 * 15 14 13 17 16 F 9.67535 * 168.96310 * 217.28800 * 8 1 2 18 17 F 1.61004 * 89.99798 * 135.00099 * 16 15 14 19 18 F 1.60993 * 89.99727 * 315.00000 * 16 15 14 20 19 F 1.61003 * 89.99871 * 224.99845 * 16 15 14 21 20 F 1.61000 * 89.99654 * 45.00225 * 16 15 14 22 21 C 1.38281 * 120.14073 * 359.97438 * 15 14 13 23 22 C 1.38113 * 120.06737 * 359.78754 * 22 15 14 24 23 C 1.46931 * 118.73915 * 306.38974 * 8 7 6 25 24 C 1.53042 * 109.46394 * 240.02899 * 2 1 3 26 25 H 1.09003 * 109.47355 * 179.97438 * 1 2 3 27 26 H 1.09004 * 109.47360 * 299.97355 * 1 2 3 28 27 H 1.09003 * 109.47245 * 59.97736 * 1 2 3 29 28 H 1.09000 * 109.50287 * 178.60564 * 6 2 1 30 29 H 1.08997 * 109.50047 * 298.70466 * 6 2 1 31 30 H 1.09000 * 109.58729 * 174.42477 * 7 6 2 32 31 H 1.09005 * 109.59139 * 294.84682 * 7 6 2 33 32 H 0.97006 * 119.99420 * 5.29743 * 11 9 8 34 33 H 1.08004 * 120.03732 * 359.95489 * 13 12 11 35 34 H 1.08011 * 119.96677 * 179.97438 * 14 13 12 36 35 H 1.07999 * 119.96795 * 180.02562 * 22 15 14 37 36 H 1.08004 * 120.03446 * 180.02562 * 23 22 15 38 37 H 1.08990 * 109.58589 * 173.39334 * 24 8 7 39 38 H 1.08999 * 109.58874 * 293.82528 * 24 8 7 40 39 H 1.08998 * 109.50048 * 61.29096 * 25 2 1 41 40 H 1.08999 * 109.49852 * 181.39682 * 25 2 1 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5299 0.0000 0.0000 3 6 2.0320 1.4209 0.0000 4 8 1.7373 2.1716 0.9145 5 8 2.7329 1.8199 -0.9144 6 6 2.0398 -0.7205 1.2502 7 6 1.4995 -2.1539 1.2645 8 7 1.8625 -2.8088 0.0004 9 6 2.5157 -3.9878 0.0006 10 8 2.8942 -4.4730 1.0492 11 7 2.7493 -4.6290 -1.1617 12 6 3.3275 -5.9033 -1.1539 13 6 3.0523 -6.7859 -0.1178 14 6 3.6241 -8.0431 -0.1133 15 6 4.4695 -8.4234 -1.1393 16 9 5.8825 -11.5379 -1.1205 17 9 4.8601 -10.2433 -2.6898 18 9 5.5747 -9.9000 0.4311 19 9 6.6393 -9.4289 -1.5257 20 9 3.7954 -10.7144 -0.7330 21 6 4.7447 -7.5472 -2.1731 22 6 4.1722 -6.2904 -2.1859 23 6 1.4996 -2.1543 -1.2640 24 6 2.0399 -0.7208 -1.2500 25 1 -0.3634 -1.0277 -0.0005 26 1 -0.3634 0.5134 0.8902 27 1 -0.3634 0.5142 -0.8898 28 1 3.1295 -0.7427 1.2385 29 1 1.6957 -0.1932 2.1399 30 1 1.9381 -2.7014 2.0988 31 1 0.4145 -2.1346 1.3676 32 1 2.5165 -4.2070 -2.0036 33 1 2.3920 -6.4896 0.6838 34 1 3.4108 -8.7299 0.6925 35 1 5.4051 -7.8473 -2.9732 36 1 4.3872 -5.6066 -2.9938 37 1 1.9383 -2.7020 -2.0980 38 1 0.4146 -2.1349 -1.3671 39 1 1.6958 -0.1937 -2.1398 40 1 3.1296 -0.7429 -1.2381 RHF calculation, no. of doubly occupied orbitals= 68 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013477273.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:54:03 Heat of formation + Delta-G solvation = 217.061887 kcal Electronic energy + Delta-G solvation = -34279.701252 eV Core-core repulsion = 28489.245235 eV Total energy + Delta-G solvation = -5790.456017 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 53.80 seconds Orbital eigenvalues (eV) -44.30332 -44.15681 -44.11088 -44.01335 -43.43877 -42.37168 -41.05267 -40.02674 -38.18053 -36.28979 -34.91809 -34.55083 -32.87921 -32.16639 -30.64529 -28.62601 -26.27481 -24.72873 -24.43431 -23.59942 -22.29785 -20.82830 -20.13112 -19.05448 -18.37165 -17.35308 -16.94114 -16.70094 -16.41181 -16.20531 -16.06909 -15.85131 -15.62070 -15.47065 -15.23601 -15.15694 -15.01519 -14.79907 -14.65911 -14.48547 -14.22517 -14.13493 -14.08711 -14.04297 -13.90763 -13.88967 -13.82280 -13.61125 -13.53681 -13.27784 -13.19803 -13.00460 -12.84929 -12.58368 -12.20942 -12.18453 -12.05116 -11.80985 -11.59240 -11.40343 -11.32253 -11.21195 -10.74371 -10.29938 -10.19880 -10.04248 -9.66147 -9.20353 -5.17303 -4.71941 -3.04652 -0.73705 -0.39715 1.21912 1.63754 2.13173 2.51397 2.78174 3.07573 3.09628 3.37207 3.43908 3.76537 3.82031 3.95601 4.04711 4.10344 4.17421 4.27863 4.37942 4.41887 4.46070 4.48879 4.60748 4.67102 4.75119 4.78618 4.82362 4.85860 4.93790 4.97712 5.08898 5.22738 5.26805 5.29256 5.51892 5.60141 5.72441 6.60996 7.19822 8.11916 8.42073 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.027352 B = 0.002150 C = 0.002109 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1023.455249 B =13021.017575 C =13270.918722 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.118 4.118 2 C -0.123 4.123 3 C 0.472 3.528 4 O -0.744 6.744 5 O -0.740 6.740 6 C -0.104 4.104 7 C 0.142 3.858 8 N -0.611 5.611 9 C 0.707 3.293 10 O -0.599 6.599 11 N -0.664 5.664 12 C 0.199 3.801 13 C -0.070 4.070 14 C -0.083 4.083 15 C 0.307 3.693 16 F -0.223 7.223 17 F -0.151 7.151 18 F -0.167 7.167 19 F -0.160 7.160 20 F -0.158 7.158 21 C -0.076 4.076 22 C -0.066 4.066 23 C 0.115 3.885 24 C -0.098 4.098 25 H 0.097 0.903 26 H 0.038 0.962 27 H 0.043 0.957 28 H 0.033 0.967 29 H 0.061 0.939 30 H 0.094 0.906 31 H 0.099 0.901 32 H 0.434 0.566 33 H 0.184 0.816 34 H 0.180 0.820 35 H 0.196 0.804 36 H 0.224 0.776 37 H 0.118 0.882 38 H 0.105 0.895 39 H 0.068 0.932 40 H 0.040 0.960 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.380 -20.060 -7.940 22.014 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.175 4.175 2 C -0.126 4.126 3 C 0.312 3.688 4 O -0.663 6.663 5 O -0.659 6.659 6 C -0.143 4.143 7 C 0.019 3.981 8 N -0.345 5.345 9 C 0.410 3.590 10 O -0.478 6.478 11 N -0.315 5.315 12 C 0.101 3.899 13 C -0.090 4.090 14 C -0.101 4.101 15 C 0.301 3.699 16 F -0.223 7.223 17 F -0.150 7.150 18 F -0.165 7.165 19 F -0.159 7.159 20 F -0.157 7.157 21 C -0.094 4.094 22 C -0.086 4.086 23 C -0.006 4.006 24 C -0.136 4.136 25 H 0.116 0.884 26 H 0.057 0.943 27 H 0.062 0.938 28 H 0.052 0.948 29 H 0.080 0.920 30 H 0.112 0.888 31 H 0.117 0.883 32 H 0.278 0.722 33 H 0.201 0.799 34 H 0.197 0.803 35 H 0.213 0.787 36 H 0.241 0.759 37 H 0.136 0.864 38 H 0.123 0.877 39 H 0.087 0.913 40 H 0.059 0.941 Dipole moment (debyes) X Y Z Total from point charges -4.087 -19.839 -7.179 21.490 hybrid contribution 0.880 -0.488 0.072 1.009 sum -3.206 -20.327 -7.107 21.771 Atomic orbital electron populations 1.21655 0.92184 1.02665 1.00949 1.21377 0.98210 0.96225 0.96750 1.19384 0.78518 0.88778 0.82113 1.90566 1.68880 1.61778 1.45101 1.90552 1.49087 1.81352 1.44889 1.21636 0.99119 0.96158 0.97348 1.21537 1.01046 0.90063 0.85430 1.47372 1.58449 1.19898 1.08813 1.15816 0.78382 0.81097 0.83726 1.90955 1.57011 1.68471 1.31406 1.42649 1.63590 1.15444 1.09767 1.17994 0.92171 0.84596 0.95161 1.21372 1.00411 0.85988 1.01200 1.21558 0.93827 0.96320 0.98427 1.27636 0.96491 0.43941 1.01845 2.00000 1.83138 1.96673 1.42485 1.99918 1.97992 1.90462 1.26625 1.99919 1.89937 1.98031 1.28657 1.99917 1.74330 1.79435 1.62210 1.99919 1.56661 1.97366 1.61748 1.21708 1.01363 0.88240 0.98087 1.21376 0.94032 0.91586 1.01631 1.22032 1.02472 0.91396 0.84747 1.21553 0.99701 0.95446 0.96935 0.88419 0.94300 0.93809 0.94762 0.92045 0.88792 0.88345 0.72166 0.79950 0.80278 0.78724 0.75938 0.86440 0.87741 0.91317 0.94112 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 929. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. 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 -0.12 -3.90 7.62 71.98 0.55 -3.35 16 2 C -0.12 -5.03 0.68 -52.90 -0.04 -5.07 16 3 C 0.47 28.93 6.72 71.24 0.48 29.41 16 4 O -0.74 -51.63 17.64 19.03 0.34 -51.29 16 5 O -0.74 -50.33 16.88 19.06 0.32 -50.01 16 6 C -0.10 -3.76 4.82 30.67 0.15 -3.61 16 7 C 0.14 3.39 5.97 86.36 0.52 3.90 16 8 N -0.61 -11.56 2.97 -836.89 -2.49 -14.04 16 9 C 0.71 12.02 8.04 179.05 1.44 13.46 16 10 O -0.60 -14.07 13.45 -3.99 -0.05 -14.12 16 11 N -0.66 -4.78 5.25 -317.18 -1.67 -6.45 16 12 C 0.20 1.23 6.28 38.15 0.24 1.47 16 13 C -0.07 -0.64 8.66 22.39 0.19 -0.45 16 14 C -0.08 -0.95 8.61 22.25 0.19 -0.75 16 15 C 0.31 4.47 4.82 22.29 0.11 4.57 16 16 F -0.22 -8.57 16.66 44.97 0.75 -7.82 16 17 F -0.15 -4.08 15.30 44.97 0.69 -3.39 16 18 F -0.17 -5.08 15.31 44.97 0.69 -4.40 16 19 F -0.16 -4.59 15.31 44.97 0.69 -3.90 16 20 F -0.16 -4.54 15.30 44.97 0.69 -3.86 16 21 C -0.08 -0.49 8.61 22.25 0.19 -0.30 16 22 C -0.07 -0.07 9.96 22.39 0.22 0.16 16 23 C 0.12 1.82 5.92 86.36 0.51 2.34 16 24 C -0.10 -3.08 4.20 30.68 0.13 -2.95 16 25 H 0.10 2.16 4.98 -2.39 -0.01 2.14 16 26 H 0.04 1.44 8.09 -2.39 -0.02 1.42 16 27 H 0.04 1.47 8.14 -2.39 -0.02 1.45 16 28 H 0.03 1.37 8.14 -2.39 -0.02 1.35 16 29 H 0.06 2.43 8.06 -2.39 -0.02 2.41 16 30 H 0.09 2.28 7.00 -2.39 -0.02 2.26 16 31 H 0.10 1.90 6.69 -2.38 -0.02 1.89 16 32 H 0.43 0.24 6.30 -92.70 -0.58 -0.35 16 33 H 0.18 1.97 6.42 -2.91 -0.02 1.95 16 34 H 0.18 2.04 7.39 -2.90 -0.02 2.02 16 35 H 0.20 0.84 7.39 -2.91 -0.02 0.82 16 36 H 0.22 -1.65 8.06 -2.91 -0.02 -1.67 16 37 H 0.12 0.72 5.64 -2.39 -0.01 0.70 16 38 H 0.10 1.23 6.69 -2.39 -0.02 1.22 16 39 H 0.07 2.28 8.07 -2.39 -0.02 2.26 16 40 H 0.04 1.46 8.13 -2.39 -0.02 1.44 16 Total: -1.00 -103.12 340.18 3.97 -99.15 By element: Atomic # 1 Polarization: 22.16 SS G_CDS: -0.86 Total: 21.31 kcal Atomic # 6 Polarization: 33.95 SS G_CDS: 4.88 Total: 38.83 kcal Atomic # 7 Polarization: -16.34 SS G_CDS: -4.15 Total: -20.49 kcal Atomic # 8 Polarization: -116.02 SS G_CDS: 0.60 Total: -115.42 kcal Atomic # 9 Polarization: -26.87 SS G_CDS: 3.50 Total: -23.37 kcal Total: -103.12 3.97 -99.15 kcal The number of atoms in the molecule is 40 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 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300013477273.mol2 41 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 316.209 kcal (2) G-P(sol) polarization free energy of solvation -103.121 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.088 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.974 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.147 kcal (6) G-S(sol) free energy of system = (1) + (5) 217.062 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 53.81 seconds