Wall clock time and date at job start Mon Jan 13 2020 22:16:35 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 1.52997 * 1 3 3 C 1.53003 * 115.56085 * 2 1 4 4 C 1.52995 * 117.50120 * 214.30803 * 2 1 3 5 5 C 1.53002 * 117.50086 * 145.02344 * 4 2 1 6 6 C 1.53002 * 117.51750 * 359.97438 * 4 2 1 7 7 C 1.53001 * 60.00171 * 252.51373 * 4 2 1 8 8 C 1.50705 * 117.49601 * 252.49009 * 7 4 2 9 9 O 1.21918 * 119.99636 * 307.35216 * 8 7 4 10 10 O 1.21927 * 120.00067 * 127.36067 * 8 7 4 11 11 C 1.50692 * 117.50185 * 107.48870 * 7 4 2 12 12 O 1.21284 * 120.00208 * 246.10267 * 11 7 4 13 13 N 1.34774 * 120.00475 * 66.10093 * 11 7 4 14 14 C 1.46932 * 120.62631 * 355.39883 * 13 11 7 15 15 C 1.53188 * 108.89243 * 126.29782 * 14 13 11 16 16 C 1.53357 * 109.15144 * 54.57657 * 15 14 13 17 17 C 1.52994 * 109.41711 * 178.67483 * 16 15 14 18 Xx 1.57002 * 109.47249 * 295.12762 * 17 16 15 19 18 O 1.42005 * 120.00172 * 150.00351 * 18 17 16 20 19 O 1.42005 * 119.99741 * 329.99999 * 18 17 16 21 20 C 1.53043 * 109.60490 * 298.71218 * 16 15 14 22 21 C 1.46925 * 120.63677 * 175.37634 * 13 11 7 23 22 H 1.09002 * 109.47170 * 325.70977 * 1 2 3 24 23 H 1.09005 * 109.46912 * 85.70025 * 1 2 3 25 24 H 1.08992 * 109.47436 * 205.70495 * 1 2 3 26 25 H 1.09004 * 109.47034 * 199.96262 * 3 2 1 27 26 H 1.08999 * 109.47127 * 319.96389 * 3 2 1 28 27 H 1.08999 * 109.47171 * 79.97005 * 3 2 1 29 28 H 1.09006 * 109.47076 * 180.02562 * 5 4 2 30 29 H 1.08996 * 109.46803 * 300.01550 * 5 4 2 31 30 H 1.08997 * 109.47132 * 60.01149 * 5 4 2 32 31 H 1.08998 * 109.47387 * 296.05702 * 6 4 2 33 32 H 1.09003 * 109.46686 * 56.05632 * 6 4 2 34 33 H 1.08998 * 109.47510 * 176.05003 * 6 4 2 35 34 H 1.09002 * 109.58516 * 246.15820 * 14 13 11 36 35 H 1.08998 * 109.58524 * 6.43677 * 14 13 11 37 36 H 1.09001 * 109.49544 * 174.65594 * 15 14 13 38 37 H 1.08997 * 109.50049 * 294.75300 * 15 14 13 39 38 H 1.09002 * 109.41856 * 58.74904 * 16 15 14 40 39 H 1.09000 * 109.47412 * 55.12794 * 17 16 15 41 40 H 1.08996 * 109.46973 * 175.13189 * 17 16 15 42 41 H 0.96695 * 113.99712 * 180.02562 * 19 18 17 43 42 H 0.96705 * 113.99467 * 180.02562 * 20 18 17 44 43 H 1.08995 * 109.49549 * 301.42024 * 21 16 15 45 44 H 1.09003 * 109.49166 * 181.32548 * 21 16 15 46 45 H 1.09000 * 109.58090 * 353.41638 * 22 13 11 47 46 H 1.08998 * 109.58936 * 113.69845 * 22 13 11 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 1.5300 0.0000 0.0000 3 6 2.1901 1.3803 0.0000 4 6 2.2364 -1.1210 -0.7649 5 6 3.5490 -0.7760 -1.4713 6 6 1.3593 -2.1568 -1.4710 7 6 2.2364 -1.1210 0.7651 8 6 3.5293 -0.7815 1.4610 9 8 4.5515 -1.3810 1.1742 10 8 3.5531 0.0924 2.3108 11 6 1.3720 -2.1405 1.4609 12 8 0.4187 -1.7799 2.1183 13 7 1.6581 -3.4531 1.3528 14 6 2.7473 -3.9123 0.4800 15 6 3.7013 -4.7892 1.2970 16 6 2.9035 -5.9192 1.9592 17 6 3.8557 -6.8183 2.7502 18 8 6.1544 -7.8754 2.1938 19 8 4.4357 -7.8255 0.4350 20 6 1.8594 -5.3238 2.9066 21 6 0.8872 -4.4519 2.1056 22 1 -0.3633 0.8491 0.5790 23 1 -0.3633 0.0771 -1.0248 24 1 -0.3634 -0.9259 0.4457 25 1 3.2183 1.2913 -0.3509 26 1 1.6371 2.0475 -0.6611 27 1 2.1854 1.7853 1.0119 28 1 3.9366 -1.6635 -1.9717 29 1 3.3702 0.0073 -2.2079 30 1 4.2753 -0.4259 -0.7378 31 1 0.7815 -2.7093 -0.7301 32 1 0.6805 -1.6506 -2.1574 33 1 1.9909 -2.8483 -2.0286 34 1 2.3343 -4.4922 -0.3454 35 1 3.2882 -3.0515 0.0871 36 1 4.4601 -5.2124 0.6388 37 1 4.1822 -4.1850 2.0662 38 1 2.4026 -6.5078 1.1905 39 1 4.4211 -6.2138 3.4594 40 1 3.2806 -7.5699 3.2908 41 1 6.6909 -8.3083 1.5158 42 1 5.1133 -8.2633 -0.0982 43 1 2.3578 -4.7147 3.6606 44 1 1.3093 -6.1288 3.3938 45 1 0.2026 -3.9472 2.7872 46 1 0.3206 -5.0742 1.4129 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 No. of singly occupied orbitals= 1 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850769.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:16:35 Heat of formation + Delta-G solvation = -103.285002 kcal Electronic energy + Delta-G solvation = -29740.341263 eV Core-core repulsion = 25670.358150 eV Total energy + Delta-G solvation = -4069.983113 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.01 seconds Orbital eigenvalues (eV) -42.35429 -40.16442 -38.84043 -38.10549 -35.26157 -34.77091 -32.80077 -32.44501 -32.18976 -31.84876 -30.02122 -29.57510 -28.66186 -27.14319 -24.79109 -24.51733 -23.22854 -21.98571 -20.86573 -19.13582 -18.81532 -17.79070 -17.14211 -17.10948 -16.13869 -15.80966 -15.64607 -15.60783 -15.47338 -15.45918 -15.23520 -15.01774 -14.65784 -14.45038 -14.37055 -14.12274 -14.08185 -13.82456 -13.40047 -13.31100 -13.22063 -13.15800 -12.96892 -12.73967 -12.63486 -12.47441 -12.33926 -11.95787 -11.80823 -11.69545 -11.35678 -10.94859 -10.80418 -10.48377 -10.24747 -10.19020 -10.07514 -9.91918 -9.74668 -9.38733 -6.31010 -1.99472 1.46312 1.93394 2.60978 2.70017 3.04677 3.18857 3.31270 3.48300 3.57820 3.71571 3.79810 3.82142 3.92490 4.08201 4.11615 4.15435 4.19888 4.23266 4.37748 4.52691 4.56936 4.60745 4.67014 4.70891 4.73175 4.74337 4.81532 4.88226 4.89041 4.94610 4.96322 4.99845 5.02497 5.05529 5.10811 5.15140 5.19923 5.36122 5.37783 5.58572 5.63755 6.22842 6.62819 6.82921 7.12212 8.04835 8.46054 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.018248 B = 0.005639 C = 0.005325 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1534.056617 B = 4963.802162 C = 5257.388425 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.107 4.107 2 C -0.092 4.092 3 C -0.105 4.105 4 C -0.078 4.078 5 C -0.115 4.115 6 C -0.111 4.111 7 C -0.223 4.223 8 C 0.530 3.470 9 O -0.698 6.698 10 O -0.732 6.732 11 C 0.571 3.429 12 O -0.570 6.570 13 N -0.606 5.606 14 C 0.106 3.894 15 C -0.126 4.126 16 C -0.138 4.138 17 C 0.404 3.596 18 O -0.806 6.806 19 O -0.733 6.733 20 C -0.102 4.102 21 C 0.105 3.895 22 H 0.052 0.948 23 H 0.084 0.916 24 H 0.058 0.942 25 H 0.040 0.960 26 H 0.088 0.912 27 H 0.033 0.967 28 H 0.069 0.931 29 H 0.074 0.926 30 H 0.035 0.965 31 H 0.052 0.948 32 H 0.083 0.917 33 H 0.077 0.923 34 H 0.091 0.909 35 H 0.084 0.916 36 H 0.076 0.924 37 H 0.047 0.953 38 H 0.139 0.861 39 H 0.156 0.844 40 H 0.210 0.790 41 H 0.321 0.679 42 H 0.328 0.672 43 H 0.075 0.925 44 H 0.156 0.844 45 H 0.092 0.908 46 H 0.107 0.893 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.713 -11.050 -3.458 16.470 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 -0.163 4.163 2 C -0.093 4.093 3 C -0.162 4.162 4 C -0.079 4.079 5 C -0.171 4.171 6 C -0.168 4.168 7 C -0.229 4.229 8 C 0.367 3.633 9 O -0.615 6.615 10 O -0.650 6.650 11 C 0.361 3.639 12 O -0.450 6.450 13 N -0.339 5.339 14 C -0.016 4.016 15 C -0.165 4.165 16 C -0.156 4.156 17 C 0.366 3.634 18 O -0.637 6.637 19 O -0.565 6.565 20 C -0.140 4.140 21 C -0.016 4.016 22 H 0.071 0.929 23 H 0.103 0.897 24 H 0.077 0.923 25 H 0.059 0.941 26 H 0.106 0.894 27 H 0.052 0.948 28 H 0.088 0.912 29 H 0.093 0.907 30 H 0.054 0.946 31 H 0.071 0.929 32 H 0.101 0.899 33 H 0.096 0.904 34 H 0.109 0.891 35 H 0.103 0.897 36 H 0.095 0.905 37 H 0.066 0.934 38 H 0.157 0.843 39 H 0.174 0.826 40 H 0.227 0.773 41 H 0.154 0.846 42 H 0.162 0.838 43 H 0.093 0.907 44 H 0.174 0.826 45 H 0.111 0.889 46 H 0.125 0.875 Dipole moment (debyes) X Y Z Total from point charges -12.851 -10.064 -1.921 16.435 hybrid contribution 1.876 -0.197 -0.848 2.068 sum -10.975 -10.262 -2.768 15.278 Atomic orbital electron populations 1.21367 0.90313 1.02491 1.02179 1.21797 0.95757 0.90885 1.00868 1.21226 0.99440 0.94681 1.00872 1.21857 0.97969 0.98974 0.89088 1.21405 0.94412 1.01906 0.99427 1.21526 0.98642 0.96737 0.99878 1.23059 1.01368 1.01675 0.96750 1.17498 0.85379 0.80483 0.79960 1.90581 1.37146 1.61003 1.72733 1.90611 1.89675 1.42327 1.42355 1.19305 0.82622 0.82910 0.79073 1.90532 1.30791 1.80637 1.43064 1.48145 1.34779 1.05010 1.45988 1.21915 0.87518 0.99745 0.92446 1.21932 0.98134 0.95820 1.00582 1.22586 0.95620 0.95449 1.01942 1.32770 0.72517 0.90847 0.67302 1.93410 1.47915 1.84205 1.38213 1.93384 1.36643 1.84113 1.42406 1.22075 0.94515 1.01015 0.96394 1.21878 0.93645 0.89685 0.96383 0.92885 0.89723 0.92344 0.94127 0.89352 0.94772 0.91175 0.90709 0.94573 0.92903 0.89854 0.90369 0.89081 0.89726 0.90525 0.93396 0.84332 0.82568 0.77291 0.84594 0.83804 0.90651 0.82645 0.88930 0.87507 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.11 -3.77 8.37 71.98 0.60 -3.17 16 2 C -0.09 -3.89 2.70 -52.18 -0.14 -4.03 16 3 C -0.11 -4.52 8.39 71.98 0.60 -3.92 16 4 C -0.08 -3.02 1.53 -52.18 -0.08 -3.10 16 5 C -0.11 -4.47 7.79 71.98 0.56 -3.91 16 6 C -0.11 -3.19 7.15 71.98 0.51 -2.67 16 7 C -0.22 -10.80 1.22 -53.67 -0.07 -10.87 16 8 C 0.53 33.17 5.32 71.24 0.38 33.55 16 9 O -0.70 -45.50 15.06 19.06 0.29 -45.21 16 10 O -0.73 -52.64 16.98 19.03 0.32 -52.31 16 11 C 0.57 24.85 4.69 87.65 0.41 25.26 16 12 O -0.57 -26.79 14.22 -3.04 -0.04 -26.84 16 13 N -0.61 -19.77 2.43 -818.91 -1.99 -21.76 16 14 C 0.11 3.39 4.50 86.36 0.39 3.78 16 15 C -0.13 -3.68 5.39 30.78 0.17 -3.52 16 16 C -0.14 -2.14 1.96 -10.66 -0.02 -2.16 16 17 C 0.40 5.01 8.82 71.98 0.63 5.64 16 18 O -0.81 -32.13 17.78 -127.47 -2.27 -34.40 16 19 O -0.73 -25.05 16.38 -127.47 -2.09 -27.14 16 20 C -0.10 -1.20 5.36 30.67 0.16 -1.04 16 21 C 0.10 2.15 6.42 86.36 0.55 2.71 16 22 H 0.05 1.87 8.09 -2.39 -0.02 1.85 16 23 H 0.08 2.33 7.87 -2.38 -0.02 2.32 16 24 H 0.06 2.20 5.21 -2.39 -0.01 2.19 16 25 H 0.04 1.84 5.94 -2.38 -0.01 1.83 16 26 H 0.09 2.96 8.13 -2.39 -0.02 2.94 16 27 H 0.03 1.67 7.60 -2.39 -0.02 1.65 16 28 H 0.07 2.43 7.89 -2.38 -0.02 2.41 16 29 H 0.07 2.46 8.09 -2.39 -0.02 2.44 16 30 H 0.04 1.77 4.90 -2.39 -0.01 1.76 16 31 H 0.05 1.55 5.50 -2.39 -0.01 1.54 16 32 H 0.08 1.99 7.82 -2.39 -0.02 1.98 16 33 H 0.08 1.96 7.76 -2.39 -0.02 1.94 16 34 H 0.09 2.35 7.90 -2.39 -0.02 2.33 16 35 H 0.08 3.47 3.80 -2.39 -0.01 3.46 16 36 H 0.08 2.54 7.72 -2.39 -0.02 2.52 16 37 H 0.05 1.71 8.14 -2.39 -0.02 1.69 16 38 H 0.14 2.00 7.73 -2.39 -0.02 1.98 16 39 H 0.16 1.52 8.14 -2.39 -0.02 1.51 16 40 H 0.21 -0.32 8.14 -2.39 -0.02 -0.34 16 41 H 0.32 11.93 8.90 -74.06 -0.66 11.27 16 42 H 0.33 10.74 8.90 -74.05 -0.66 10.08 16 43 H 0.07 1.15 8.14 -2.39 -0.02 1.13 16 44 H 0.16 -0.01 8.14 -2.39 -0.02 -0.03 16 45 H 0.09 2.19 7.03 -2.39 -0.02 2.17 16 46 H 0.11 1.50 8.14 -2.39 -0.02 1.48 16 Total: -1.00 -108.17 348.13 -2.83 -111.00 By element: Atomic # 1 Polarization: 65.83 SS G_CDS: -1.72 Total: 64.11 kcal Atomic # 6 Polarization: 27.87 SS G_CDS: 4.67 Total: 32.55 kcal Atomic # 7 Polarization: -19.77 SS G_CDS: -1.99 Total: -21.76 kcal Atomic # 8 Polarization: -182.11 SS G_CDS: -3.79 Total: -185.90 kcal Total: -108.17 -2.83 -111.00 kcal The number of atoms in the molecule is 46 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. REAL300009850769.mol2 47 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 7.714 kcal (2) G-P(sol) polarization free energy of solvation -108.173 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -100.459 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.826 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.999 kcal (6) G-S(sol) free energy of system = (1) + (5) -103.285 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.01 seconds