Wall clock time and date at job start Mon Jan 13 2020 22:48:15 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 O 2 2 C 1.21928 * 1 3 3 O 1.21915 * 119.99803 * 2 1 4 4 C 1.50701 * 119.99742 * 179.97438 * 2 1 3 5 5 C 1.50694 * 109.62938 * 359.97438 * 4 2 1 6 6 O 1.21277 * 120.00313 * 246.94148 * 5 4 2 7 7 N 1.34783 * 120.00092 * 66.94104 * 5 4 2 8 8 C 1.47128 * 125.58824 * 0.02562 * 7 5 4 9 9 C 1.54575 * 107.47542 * 178.97692 * 8 7 5 10 10 C 1.53973 * 102.64429 * 339.30244 * 9 8 7 11 11 C 1.52311 * 116.27810 * 162.58649 * 10 9 8 12 12 C 1.54048 * 86.61587 * 94.07653 * 11 10 9 13 13 C 1.53003 * 113.64010 * 138.95386 * 12 11 10 14 Xx 1.57003 * 109.46649 * 87.16359 * 13 12 11 15 14 O 1.42003 * 119.99611 * 150.00499 * 14 13 12 16 15 O 1.41992 * 120.00392 * 330.00225 * 14 13 12 17 16 C 1.52320 * 116.14920 * 264.86811 * 10 9 8 18 17 C 1.47700 * 125.59324 * 179.97438 * 7 5 4 19 18 C 1.50469 * 109.79011 * 120.49052 * 4 2 1 20 19 C 1.54061 * 112.50184 * 213.95504 * 19 4 2 21 20 C 1.54065 * 112.81434 * 318.28166 * 20 19 4 22 21 C 1.50478 * 112.49757 * 318.28217 * 21 20 19 23 22 C 1.54243 * 108.52205 * 94.15152 * 22 21 20 24 23 C 1.45544 * 112.40430 * 280.01352 * 23 22 21 25 24 H 1.09007 * 109.86870 * 298.48938 * 8 7 5 26 25 H 1.09002 * 109.86698 * 59.46294 * 8 7 5 27 26 H 1.08997 * 110.75815 * 97.53219 * 9 8 7 28 27 H 1.09001 * 110.75912 * 220.90819 * 9 8 7 29 28 H 1.09000 * 113.68784 * 208.50617 * 11 10 9 30 29 H 1.09003 * 113.68877 * 339.64416 * 11 10 9 31 30 H 1.08999 * 113.57104 * 269.70212 * 12 11 10 32 31 H 1.08990 * 109.47369 * 207.16727 * 13 12 11 33 32 H 1.08998 * 109.46879 * 327.17042 * 13 12 11 34 33 H 0.96702 * 114.00086 * 180.02562 * 15 14 13 35 34 H 0.96700 * 113.99992 * 180.02562 * 16 14 13 36 35 H 1.08995 * 113.69256 * 20.23626 * 17 10 9 37 36 H 1.08998 * 113.68880 * 151.38125 * 17 10 9 38 37 H 1.09000 * 110.39780 * 321.37947 * 18 7 5 39 38 H 1.08998 * 110.39494 * 83.78503 * 18 7 5 40 39 H 1.09001 * 108.87326 * 334.73234 * 19 4 2 41 40 H 1.09000 * 108.88097 * 93.17094 * 19 4 2 42 41 H 1.09000 * 108.81839 * 197.42025 * 20 19 4 43 42 H 1.09002 * 108.81367 * 79.14204 * 20 19 4 44 43 H 1.09006 * 108.87826 * 197.50439 * 21 20 19 45 44 H 1.09003 * 108.88090 * 79.05950 * 21 20 19 46 45 H 1.08994 * 109.62565 * 334.44067 * 22 21 20 47 46 H 1.09008 * 109.62684 * 213.86142 * 22 21 20 48 47 H 1.09000 * 108.89222 * 159.26182 * 23 22 21 49 48 H 1.09002 * 108.89703 * 40.76725 * 23 22 21 50 49 H 1.08999 * 108.89175 * 301.18766 * 24 23 22 51 50 H 1.08992 * 108.89383 * 182.69306 * 24 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9966 -2.4532 0.0017 6 8 0.9175 -3.1810 0.9686 7 7 0.2113 -2.6712 -1.0718 8 6 0.2053 -1.8692 -2.3053 9 6 -0.8300 -2.5001 -3.2641 10 6 -0.9673 -3.9326 -2.7166 11 6 -2.1984 -4.7102 -3.1635 12 6 -1.3146 -5.2861 -4.2861 13 6 -1.5408 -6.7778 -4.5408 14 8 -2.7285 -8.0833 -6.4370 15 8 -3.7632 -6.0052 -5.6247 16 6 -0.1006 -4.9925 -3.3843 17 6 -0.7835 -3.7550 -1.2033 18 6 2.8496 -1.3877 -1.2194 19 6 2.9796 -2.8261 -1.7558 20 6 3.1533 -3.8683 -0.6345 21 6 4.0907 -3.4010 0.4458 22 6 3.2579 -2.7520 1.5702 23 6 2.8682 -1.3858 1.2539 24 1 -0.0786 -0.8416 -2.0777 25 1 1.1941 -1.8873 -2.7637 26 1 -1.7818 -1.9722 -3.2066 27 1 -0.4535 -2.5098 -4.2870 28 1 -2.5310 -5.4562 -2.4417 29 1 -3.0087 -4.0772 -3.5251 30 1 -1.3312 -4.6939 -5.2010 31 1 -0.6308 -7.2190 -4.9472 32 1 -1.7969 -7.2716 -3.6035 33 1 -3.4900 -8.1102 -7.0324 34 1 -4.4401 -6.2033 -6.2863 35 1 0.7553 -4.5837 -3.9213 36 1 0.1657 -5.8190 -2.7256 37 1 -0.4053 -4.6742 -0.7560 38 1 -1.7254 -3.4645 -0.7380 39 1 2.4265 -0.7568 -2.0011 40 1 3.8420 -1.0146 -0.9664 41 1 3.8425 -2.8771 -2.4198 42 1 2.0842 -3.0705 -2.3273 43 1 3.5445 -4.7895 -1.0667 44 1 2.1792 -4.0750 -0.1911 45 1 4.7860 -2.6686 0.0357 46 1 4.6436 -4.2519 0.8442 47 1 3.8463 -2.7477 2.4877 48 1 2.3591 -3.3469 1.7322 49 1 3.7668 -0.7927 1.0844 50 1 2.3264 -0.9679 2.1023 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850862.mol2 51 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 22:48:15 Heat of formation + Delta-G solvation = -73.961309 kcal Electronic energy + Delta-G solvation = -33514.539812 eV Core-core repulsion = 29162.064510 eV Total energy + Delta-G solvation = -4352.475302 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.212 amu Computer time = 1.57 seconds Orbital eigenvalues (eV) -42.81163 -41.35844 -39.27869 -37.89422 -37.19509 -34.93791 -33.63132 -33.23455 -32.73097 -32.12028 -31.72856 -30.35164 -27.87826 -27.01455 -26.53642 -25.58103 -23.98850 -22.71936 -21.70137 -21.26266 -20.76887 -19.96655 -18.96336 -17.79750 -17.53686 -16.96350 -16.66287 -16.45354 -16.01965 -15.80731 -15.57351 -15.38623 -15.20539 -15.05885 -14.93300 -14.66501 -14.46689 -14.43521 -14.27920 -14.06247 -13.83460 -13.44911 -13.24406 -13.20209 -12.92063 -12.86621 -12.82625 -12.46796 -12.27522 -12.01826 -11.66295 -11.59760 -11.47197 -11.40037 -11.27379 -11.11569 -10.90602 -10.86160 -10.74317 -10.40832 -10.25436 -10.09053 -9.84224 -9.46500 -9.37816 -6.25858 -1.83590 1.71883 2.15600 2.81130 2.95254 3.09071 3.16870 3.36827 3.43395 3.56622 3.64559 3.78235 3.81102 3.83120 3.96779 4.03653 4.18712 4.24506 4.26521 4.28717 4.34706 4.39506 4.42739 4.49870 4.60028 4.61543 4.66578 4.77318 4.78083 4.89621 4.92011 4.93480 4.98597 5.00421 5.02247 5.08468 5.12820 5.18466 5.20935 5.28059 5.28933 5.30602 5.42230 5.47271 5.54565 5.55014 5.83307 6.61532 6.65253 6.85621 7.33146 7.94230 8.27555 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.019124 B = 0.004014 C = 0.003666 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1463.776694 B = 6974.088181 C = 7636.746963 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.494 3.506 3 O -0.729 6.729 4 C -0.136 4.136 5 C 0.587 3.413 6 O -0.572 6.572 7 N -0.599 5.599 8 C 0.081 3.919 9 C -0.100 4.100 10 C -0.089 4.089 11 C -0.111 4.111 12 C -0.159 4.159 13 C 0.405 3.595 14 O -0.811 6.811 15 O -0.738 6.738 16 C -0.066 4.066 17 C 0.117 3.883 18 C -0.091 4.091 19 C -0.123 4.123 20 C -0.141 4.141 21 C -0.105 4.105 22 C -0.163 4.163 23 C -0.066 4.066 24 H 0.030 0.970 25 H 0.094 0.906 26 H 0.066 0.934 27 H 0.117 0.883 28 H 0.115 0.885 29 H 0.067 0.933 30 H 0.136 0.864 31 H 0.185 0.815 32 H 0.182 0.818 33 H 0.320 0.680 34 H 0.325 0.675 35 H 0.120 0.880 36 H 0.136 0.864 37 H 0.096 0.904 38 H 0.046 0.954 39 H 0.045 0.955 40 H 0.062 0.938 41 H 0.087 0.913 42 H 0.086 0.914 43 H 0.087 0.913 44 H 0.066 0.934 45 H 0.056 0.944 46 H 0.079 0.921 47 H 0.054 0.946 48 H 0.112 0.888 49 H 0.053 0.947 50 H 0.012 0.988 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.888 -17.673 -8.616 20.260 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 O -0.636 6.636 2 C 0.332 3.668 3 O -0.647 6.647 4 C -0.141 4.141 5 C 0.379 3.621 6 O -0.456 6.456 7 N -0.330 5.330 8 C -0.042 4.042 9 C -0.137 4.137 10 C -0.090 4.090 11 C -0.149 4.149 12 C -0.177 4.177 13 C 0.367 3.633 14 O -0.642 6.642 15 O -0.570 6.570 16 C -0.102 4.102 17 C -0.004 4.004 18 C -0.129 4.129 19 C -0.160 4.160 20 C -0.178 4.178 21 C -0.142 4.142 22 C -0.199 4.199 23 C -0.105 4.105 24 H 0.048 0.952 25 H 0.112 0.888 26 H 0.085 0.915 27 H 0.135 0.865 28 H 0.133 0.867 29 H 0.086 0.914 30 H 0.154 0.846 31 H 0.202 0.798 32 H 0.199 0.801 33 H 0.153 0.847 34 H 0.159 0.841 35 H 0.138 0.862 36 H 0.154 0.846 37 H 0.114 0.886 38 H 0.065 0.935 39 H 0.064 0.936 40 H 0.080 0.920 41 H 0.106 0.894 42 H 0.104 0.896 43 H 0.106 0.894 44 H 0.085 0.915 45 H 0.075 0.925 46 H 0.098 0.902 47 H 0.072 0.928 48 H 0.129 0.871 49 H 0.072 0.928 50 H 0.031 0.969 Dipole moment (debyes) X Y Z Total from point charges 5.869 -17.465 -7.026 19.719 hybrid contribution -1.742 1.266 -0.527 2.217 sum 4.126 -16.198 -7.553 18.343 Atomic orbital electron populations 1.90617 1.19245 1.91141 1.62639 1.18591 0.85905 0.87237 0.75058 1.90592 1.74453 1.36227 1.63403 1.21540 0.96950 0.95934 0.99701 1.19356 0.79574 0.82675 0.80517 1.90231 1.70311 1.50810 1.34228 1.48175 1.37990 1.30903 1.15891 1.22600 1.01529 0.95117 0.84967 1.22379 0.98463 0.93670 0.99231 1.21897 0.99281 0.94941 0.92834 1.22957 0.95674 0.99838 0.96440 1.24009 0.98832 0.94053 1.00790 1.32994 0.60348 0.98239 0.71766 1.93374 1.44433 1.63157 1.63280 1.93410 1.49093 1.55490 1.59011 1.23124 0.93789 0.98157 0.95173 1.22096 0.91262 0.90784 0.96282 1.21154 0.98173 0.99157 0.94374 1.22290 1.03769 0.91355 0.98576 1.21724 1.01317 0.98654 0.96105 1.21219 0.97404 1.00141 0.95430 1.21297 1.03393 0.96199 0.99027 1.19970 0.96938 0.99303 0.94252 0.95167 0.88839 0.91493 0.86500 0.86698 0.91449 0.84626 0.79778 0.80050 0.84696 0.84113 0.86183 0.84599 0.88589 0.93547 0.93606 0.91966 0.89441 0.89591 0.89415 0.91529 0.92490 0.90227 0.92775 0.87054 0.92790 0.96916 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 O -0.72 -49.57 15.10 19.03 0.29 -49.29 16 2 C 0.49 31.43 5.52 71.24 0.39 31.83 16 3 O -0.73 -51.49 17.75 19.07 0.34 -51.15 16 4 C -0.14 -6.51 0.43 -54.07 -0.02 -6.53 16 5 C 0.59 25.20 2.87 87.65 0.25 25.45 16 6 O -0.57 -25.68 11.81 -3.02 -0.04 -25.71 16 7 N -0.60 -20.66 2.39 -813.14 -1.94 -22.60 16 8 C 0.08 2.57 4.59 86.80 0.40 2.97 16 9 C -0.10 -2.02 6.21 31.46 0.20 -1.82 16 10 C -0.09 -1.24 0.94 -52.18 -0.05 -1.28 16 11 C -0.11 -1.23 6.92 30.72 0.21 -1.02 16 12 C -0.16 -0.78 3.37 -10.11 -0.03 -0.82 16 13 C 0.40 1.24 9.38 71.98 0.67 1.92 16 14 O -0.81 -26.35 17.78 -127.47 -2.27 -28.62 16 15 O -0.74 -22.05 16.98 -127.47 -2.17 -24.22 16 16 C -0.07 -0.19 6.94 30.73 0.21 0.02 16 17 C 0.12 2.85 6.30 86.31 0.54 3.39 16 18 C -0.09 -3.46 3.72 30.13 0.11 -3.35 16 19 C -0.12 -3.11 4.82 31.31 0.15 -2.96 16 20 C -0.14 -3.50 5.27 30.14 0.16 -3.34 16 21 C -0.10 -2.89 5.61 30.20 0.17 -2.72 16 22 C -0.16 -5.94 5.16 28.74 0.15 -5.79 16 23 C -0.07 -3.06 4.18 28.74 0.12 -2.94 16 24 H 0.03 1.35 6.05 -2.38 -0.01 1.34 16 25 H 0.09 2.62 3.98 -2.39 -0.01 2.61 16 26 H 0.07 1.60 8.14 -2.39 -0.02 1.58 16 27 H 0.12 1.55 8.07 -2.39 -0.02 1.53 16 28 H 0.11 0.85 7.90 -2.39 -0.02 0.83 16 29 H 0.07 1.16 8.12 -2.39 -0.02 1.14 16 30 H 0.14 1.05 8.14 -2.39 -0.02 1.04 16 31 H 0.18 -1.01 8.14 -2.39 -0.02 -1.03 16 32 H 0.18 -0.94 7.85 -2.39 -0.02 -0.96 16 33 H 0.32 9.88 8.90 -74.06 -0.66 9.22 16 34 H 0.33 9.38 8.90 -74.06 -0.66 8.72 16 35 H 0.12 0.10 8.12 -2.39 -0.02 0.08 16 36 H 0.14 -0.42 8.01 -2.39 -0.02 -0.44 16 37 H 0.10 1.94 7.93 -2.39 -0.02 1.92 16 38 H 0.05 1.35 8.14 -2.39 -0.02 1.33 16 39 H 0.05 1.86 6.19 -2.39 -0.01 1.85 16 40 H 0.06 2.38 6.63 -2.39 -0.02 2.36 16 41 H 0.09 1.70 8.14 -2.39 -0.02 1.69 16 42 H 0.09 1.88 4.58 -2.39 -0.01 1.87 16 43 H 0.09 1.53 8.14 -2.38 -0.02 1.51 16 44 H 0.07 1.99 4.03 -2.39 -0.01 1.98 16 45 H 0.06 1.57 6.98 -2.39 -0.02 1.56 16 46 H 0.08 1.78 8.14 -2.38 -0.02 1.76 16 47 H 0.05 1.80 8.14 -2.39 -0.02 1.78 16 48 H 0.11 4.52 4.18 -60.93 -0.25 4.26 16 49 H 0.05 2.43 7.47 -2.39 -0.02 2.41 16 50 H 0.01 0.63 7.96 -2.39 -0.02 0.61 16 Total: -1.00 -111.88 361.03 -4.14 -116.02 By element: Atomic # 1 Polarization: 54.54 SS G_CDS: -1.99 Total: 52.55 kcal Atomic # 6 Polarization: 29.38 SS G_CDS: 3.64 Total: 33.02 kcal Atomic # 7 Polarization: -20.66 SS G_CDS: -1.94 Total: -22.60 kcal Atomic # 8 Polarization: -175.14 SS G_CDS: -3.84 Total: -178.98 kcal Total: -111.88 -4.14 -116.02 kcal The number of atoms in the molecule is 50 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. REAL300009850862.mol2 51 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 42.061 kcal (2) G-P(sol) polarization free energy of solvation -111.885 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -69.824 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.137 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.022 kcal (6) G-S(sol) free energy of system = (1) + (5) -73.961 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.57 seconds