Wall clock time and date at job start Mon Jan 13 2020 21:01:50 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.52998 * 1 3 3 C 1.53000 * 110.35011 * 2 1 4 4 O 1.44323 * 110.39038 * 122.29514 * 2 1 3 5 Xx 1.43469 * 104.65851 * 142.48263 * 4 2 1 6 5 C 1.57002 * 127.55307 * 140.38918 * 5 4 2 7 6 C 1.53045 * 109.49787 * 179.97438 * 6 5 4 8 7 C 1.53046 * 109.53539 * 181.31936 * 7 6 5 9 8 C 1.53188 * 109.31400 * 298.63311 * 8 7 6 10 9 N 1.46933 * 108.77405 * 54.63578 * 9 8 7 11 10 C 1.34773 * 120.62557 * 126.36798 * 10 9 8 12 11 O 1.21556 * 119.99584 * 175.80293 * 11 10 9 13 12 C 1.47860 * 120.00501 * 355.80505 * 11 10 9 14 13 C 1.39579 * 120.11039 * 225.46742 * 13 11 10 15 14 C 1.38027 * 120.00052 * 179.71351 * 14 13 11 16 15 C 1.38194 * 120.22726 * 0.55884 * 15 14 13 17 16 C 1.39024 * 120.22256 * 359.71845 * 16 15 14 18 17 N 1.39835 * 120.00300 * 179.97438 * 17 16 15 19 18 C 1.38296 * 120.00194 * 29.39182 * 18 17 16 20 19 N 1.33235 * 126.72088 * 357.59670 * 19 18 17 21 20 N 1.28919 * 107.49923 * 179.89677 * 20 19 18 22 21 N 1.28709 * 109.22081 * 0.37797 * 21 20 19 23 22 N 1.28912 * 109.22144 * 359.76397 * 22 21 20 24 23 C 1.38621 * 119.98973 * 0.02562 * 17 16 15 25 24 C 1.46920 * 118.74017 * 306.39378 * 10 9 8 26 25 O 1.43469 * 104.89124 * 320.65279 * 5 4 2 27 26 C 1.43951 * 104.84710 * 39.29819 * 26 5 4 28 27 C 1.53002 * 110.53315 * 217.70744 * 27 26 5 29 28 C 1.52996 * 110.31869 * 95.38660 * 27 26 5 30 29 H 1.09000 * 109.47433 * 299.15561 * 1 2 3 31 30 H 1.08997 * 109.46773 * 59.15920 * 1 2 3 32 31 H 1.09003 * 109.47042 * 179.15509 * 1 2 3 33 32 H 1.09002 * 109.47585 * 180.84189 * 3 2 1 34 33 H 1.09004 * 109.46979 * 300.84420 * 3 2 1 35 34 H 1.09004 * 109.47290 * 60.84517 * 3 2 1 36 35 H 1.09008 * 109.49615 * 59.93567 * 6 5 4 37 36 H 1.08991 * 109.45790 * 61.30054 * 7 6 5 38 37 H 1.09000 * 109.45912 * 301.33869 * 7 6 5 39 38 H 1.08997 * 109.49067 * 178.68427 * 8 7 6 40 39 H 1.08996 * 109.52416 * 58.60575 * 8 7 6 41 40 H 1.09002 * 109.58874 * 174.42546 * 9 8 7 42 41 H 1.09000 * 109.58582 * 294.85563 * 9 8 7 43 42 H 1.08000 * 119.99754 * 359.97438 * 14 13 11 44 43 H 1.08006 * 119.88259 * 180.29735 * 15 14 13 45 44 H 1.08002 * 119.89341 * 179.69341 * 16 15 14 46 45 H 0.97000 * 119.99804 * 209.39163 * 18 17 16 47 46 H 1.08001 * 120.11223 * 179.97438 * 24 17 16 48 47 H 1.09004 * 109.58955 * 293.81754 * 25 10 9 49 48 H 1.09002 * 109.58833 * 173.39804 * 25 10 9 50 49 H 1.08993 * 109.47763 * 175.40591 * 28 27 26 51 50 H 1.09002 * 109.46370 * 295.40530 * 28 27 26 52 51 H 1.08995 * 109.46764 * 55.39752 * 28 27 26 53 52 H 1.08999 * 109.47260 * 304.72435 * 29 27 26 54 53 H 1.09001 * 109.47268 * 64.72345 * 29 27 26 55 54 H 1.09002 * 109.47327 * 184.72202 * 29 27 26 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 2.0620 1.4345 0.0000 4 8 2.0328 -0.7228 1.1435 5 6 4.5597 -1.6288 1.3944 6 6 5.5073 -2.4246 0.4938 7 6 6.8300 -2.6626 1.2261 8 6 7.4833 -1.3139 1.5434 9 7 6.5229 -0.4863 2.2860 10 6 6.8605 0.0621 3.4699 11 8 6.0853 0.8065 4.0380 12 6 8.1736 -0.2416 4.0779 13 6 8.2605 -0.5602 5.4340 14 6 9.4868 -0.8491 5.9979 15 6 10.6330 -0.8131 5.2267 16 6 10.5580 -0.4913 3.8763 17 7 11.7208 -0.4557 3.1004 18 6 12.7914 -1.2702 3.4212 19 7 12.8772 -2.1014 4.4589 20 7 14.0297 -2.6760 4.4011 21 7 14.6722 -2.2349 3.3768 22 7 13.9415 -1.3729 2.7564 23 6 9.3305 -0.2047 3.2994 24 6 5.1874 -0.2684 1.7137 25 8 2.8275 -1.8611 -0.6586 26 6 2.0675 -0.7752 -1.2202 27 6 0.9089 -1.3109 -2.0638 28 6 2.9710 0.1235 -2.0669 29 1 -0.3634 0.5006 0.8974 30 1 -0.3633 0.5268 -0.8823 31 1 -0.3633 -1.0276 -0.0152 32 1 3.1518 1.4179 -0.0151 33 1 1.6944 1.9584 -0.8824 34 1 1.7190 1.9493 0.8975 35 1 4.3908 -2.1788 2.3203 36 1 5.6950 -1.8634 -0.4216 37 1 5.0523 -3.3833 0.2450 38 1 7.4956 -3.2494 0.5931 39 1 6.6406 -3.2025 2.1539 40 1 8.3744 -1.4734 2.1506 41 1 7.7562 -0.8126 0.6148 42 1 7.3677 -0.5847 6.0412 43 1 9.5512 -1.1000 7.0464 44 1 11.5903 -1.0353 5.6746 45 1 11.7764 0.1403 2.3371 46 1 9.2700 0.0459 2.2506 47 1 5.2730 0.3182 0.7989 48 1 4.5636 0.2621 2.4331 49 1 0.2982 -0.4784 -2.4130 50 1 1.3052 -1.8554 -2.9209 51 1 0.2983 -1.9808 -1.4586 52 1 3.8127 0.4641 -1.4638 53 1 3.3420 -0.4384 -2.9240 54 1 2.4020 0.9852 -2.4160 There are 75 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 75 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019974263.mol2 55 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 21:01:50 Heat of formation + Delta-G solvation = 165.000539 kcal Electronic energy + Delta-G solvation = -38788.906927 eV Core-core repulsion = 33804.822677 eV Total energy + Delta-G solvation = -4984.084250 eV No. of doubly occupied orbitals = 75 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 386.220 amu Computer time = 6.36 seconds Orbital eigenvalues (eV) -41.23932 -41.01021 -38.95010 -38.43254 -37.85520 -35.17526 -33.61887 -33.08214 -32.17708 -30.91785 -30.86491 -30.49434 -29.87158 -29.22055 -28.82195 -27.70954 -26.42912 -25.73464 -23.75500 -23.51515 -22.44478 -22.25210 -21.44529 -20.77388 -20.50457 -19.37911 -17.82455 -17.70834 -16.95444 -16.35459 -16.20986 -15.88849 -15.76316 -15.59504 -15.44017 -15.22786 -14.82577 -14.63560 -14.60077 -14.13253 -14.05854 -13.91882 -13.55620 -13.49584 -13.36330 -13.09624 -12.88364 -12.75379 -12.66832 -12.56916 -12.49868 -12.25461 -12.16777 -11.85910 -11.84599 -11.57735 -11.55813 -11.42726 -11.41116 -11.27416 -11.11566 -10.99900 -10.75823 -10.35338 -10.24718 -9.46289 -9.25952 -9.13584 -8.84470 -8.81569 -8.60935 -8.54339 -8.42812 -8.25876 -6.68893 -4.65481 -1.51304 1.03626 1.54669 2.26377 2.46136 3.56335 3.60549 3.66822 3.83338 3.95739 4.08249 4.14957 4.28643 4.30345 4.38103 4.53182 4.53805 4.73046 4.80299 4.84751 4.92897 4.96673 4.97696 5.03430 5.05205 5.18243 5.20179 5.23015 5.29194 5.32474 5.34209 5.38722 5.44071 5.50780 5.51131 5.52211 5.56489 5.61999 5.65344 5.71725 5.75524 5.78073 5.86895 5.93409 5.94718 6.14049 6.29268 6.34617 6.39861 6.57240 6.65234 6.74797 6.74908 6.90461 7.17784 7.29446 7.64555 7.76318 8.08677 8.19477 8.47656 11.13209 Molecular weight = 386.22amu Principal moments of inertia in cm(-1) A = 0.015929 B = 0.001887 C = 0.001780 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1757.323682 B =14834.480165 C =15722.920120 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C 0.147 3.853 3 C -0.154 4.154 4 O -0.537 6.537 5 C 0.289 3.711 6 C -0.158 4.158 7 C -0.118 4.118 8 C 0.070 3.930 9 N -0.600 5.600 10 C 0.575 3.425 11 O -0.516 6.516 12 C -0.111 4.111 13 C -0.111 4.111 14 C -0.093 4.093 15 C -0.114 4.114 16 C 0.210 3.790 17 N -0.633 5.633 18 C 0.290 3.710 19 N -0.405 5.405 20 N -0.183 5.183 21 N -0.180 5.180 22 N -0.409 5.409 23 C -0.160 4.160 24 C 0.073 3.927 25 O -0.543 6.543 26 C 0.150 3.850 27 C -0.144 4.144 28 C -0.153 4.153 29 H 0.063 0.937 30 H 0.058 0.942 31 H 0.065 0.935 32 H 0.060 0.940 33 H 0.058 0.942 34 H 0.064 0.936 35 H 0.134 0.866 36 H 0.103 0.897 37 H 0.108 0.892 38 H 0.115 0.885 39 H 0.084 0.916 40 H 0.130 0.870 41 H 0.086 0.914 42 H 0.124 0.876 43 H 0.129 0.871 44 H 0.155 0.845 45 H 0.411 0.589 46 H 0.128 0.872 47 H 0.097 0.903 48 H 0.126 0.874 49 H 0.058 0.942 50 H 0.062 0.938 51 H 0.065 0.935 52 H 0.059 0.941 53 H 0.062 0.938 54 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -22.069 4.402 -8.584 24.085 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 -0.202 4.202 2 C 0.087 3.913 3 C -0.211 4.211 4 O -0.473 6.473 5 C 0.263 3.737 6 C -0.195 4.195 7 C -0.156 4.156 8 C -0.052 4.052 9 N -0.337 5.337 10 C 0.366 3.634 11 O -0.390 6.390 12 C -0.114 4.114 13 C -0.132 4.132 14 C -0.112 4.112 15 C -0.136 4.136 16 C 0.107 3.893 17 N -0.263 5.263 18 C -0.079 4.079 19 N -0.273 5.273 20 N -0.175 5.175 21 N -0.173 5.173 22 N -0.277 5.277 23 C -0.184 4.184 24 C -0.048 4.048 25 O -0.479 6.479 26 C 0.090 3.910 27 C -0.202 4.202 28 C -0.210 4.210 29 H 0.082 0.918 30 H 0.077 0.923 31 H 0.084 0.916 32 H 0.079 0.921 33 H 0.077 0.923 34 H 0.083 0.917 35 H 0.152 0.848 36 H 0.121 0.879 37 H 0.126 0.874 38 H 0.133 0.867 39 H 0.103 0.897 40 H 0.148 0.852 41 H 0.105 0.895 42 H 0.142 0.858 43 H 0.147 0.853 44 H 0.172 0.828 45 H 0.247 0.753 46 H 0.146 0.854 47 H 0.115 0.885 48 H 0.144 0.856 49 H 0.077 0.923 50 H 0.081 0.919 51 H 0.084 0.916 52 H 0.078 0.922 53 H 0.081 0.919 54 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges -21.148 3.650 -7.536 22.745 hybrid contribution -1.303 0.991 -1.181 2.019 sum -22.451 4.641 -8.717 24.527 Atomic orbital electron populations 1.22406 0.93702 1.02619 1.01423 1.23141 0.91491 0.88845 0.87820 1.22520 1.01806 0.95081 1.01681 1.95019 1.70919 1.58528 1.22854 1.32815 0.57506 0.96319 0.87017 1.22634 0.92256 1.03534 1.01124 1.22393 0.92298 0.98560 1.02362 1.22728 0.93587 0.90234 0.98629 1.48406 1.10508 1.52820 1.21966 1.18709 0.87058 0.78957 0.78710 1.90822 1.52349 1.34812 1.61067 1.19143 0.90908 1.06551 0.94838 1.20873 0.98340 1.01273 0.92673 1.20955 0.91402 0.98778 1.00027 1.21767 1.00886 0.98968 0.92011 1.17526 0.85085 0.96186 0.90482 1.40112 1.10543 1.43262 1.32389 1.22761 0.90532 0.98815 0.95842 1.75022 1.16523 1.13694 1.22090 1.77914 0.99726 1.22933 1.16938 1.77920 1.24811 1.09654 1.04875 1.75112 1.02268 1.20946 1.29339 1.20780 0.90263 1.08162 0.99161 1.22117 0.84249 0.95676 1.02763 1.94954 1.70550 1.39632 1.42762 1.23021 0.92156 0.90560 0.85268 1.22412 0.98004 1.00896 0.98846 1.22520 0.99755 0.99582 0.99171 0.91817 0.92291 0.91592 0.92131 0.92256 0.91717 0.84822 0.87893 0.87391 0.86726 0.89691 0.85223 0.89540 0.85812 0.85329 0.82751 0.75274 0.85396 0.88521 0.85620 0.92288 0.91927 0.91621 0.92220 0.91916 0.92249 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -0.14 -1.55 7.78 37.16 0.29 -1.26 16 2 C 0.15 1.85 1.57 -89.98 -0.14 1.71 16 3 C -0.15 -1.55 7.79 37.16 0.29 -1.27 16 4 O -0.54 -8.69 14.24 -59.50 -0.85 -9.54 16 5 C 0.29 2.33 6.62 -26.61 -0.18 2.15 16 6 C -0.16 -0.93 5.19 -26.68 -0.14 -1.06 16 7 C -0.12 -0.57 6.08 -26.61 -0.16 -0.74 16 8 C 0.07 0.45 5.21 -3.71 -0.02 0.43 16 9 N -0.60 -5.11 2.97 -173.87 -0.52 -5.62 16 10 C 0.58 6.84 7.29 -12.32 -0.09 6.75 16 11 O -0.52 -7.76 16.42 5.32 0.09 -7.67 16 12 C -0.11 -1.38 5.19 -104.99 -0.54 -1.93 16 13 C -0.11 -1.43 9.69 -39.16 -0.38 -1.80 16 14 C -0.09 -1.28 10.02 -39.67 -0.40 -1.68 16 15 C -0.11 -1.95 8.86 -39.31 -0.35 -2.30 16 16 C 0.21 3.43 6.43 -83.77 -0.54 2.89 16 17 N -0.63 -11.93 5.49 -11.39 -0.06 -11.99 16 18 C 0.29 7.22 8.82 -321.04 -2.83 4.39 16 19 N -0.40 -10.80 9.53 30.00 0.29 -10.52 16 20 N -0.18 -5.30 13.45 60.35 0.81 -4.48 16 21 N -0.18 -5.27 13.45 60.35 0.81 -4.46 16 22 N -0.41 -11.26 12.48 30.00 0.37 -10.88 16 23 C -0.16 -2.03 7.22 -38.97 -0.28 -2.31 16 24 C 0.07 0.60 6.42 -3.71 -0.02 0.58 16 25 O -0.54 -8.25 13.65 -59.50 -0.81 -9.06 16 26 C 0.15 1.83 1.56 -89.98 -0.14 1.69 16 27 C -0.14 -1.50 7.78 37.16 0.29 -1.21 16 28 C -0.15 -1.46 7.77 37.16 0.29 -1.17 16 29 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 30 H 0.06 0.48 7.00 -51.93 -0.36 0.12 16 31 H 0.07 0.75 6.61 -51.93 -0.34 0.41 16 32 H 0.06 0.60 6.62 -51.93 -0.34 0.25 16 33 H 0.06 0.47 7.01 -51.93 -0.36 0.11 16 34 H 0.06 0.67 8.14 -51.93 -0.42 0.24 16 35 H 0.13 0.91 8.14 -51.92 -0.42 0.48 16 36 H 0.10 0.60 8.14 -51.93 -0.42 0.18 16 37 H 0.11 0.68 8.14 -51.93 -0.42 0.25 16 38 H 0.11 0.42 8.14 -51.93 -0.42 0.00 16 39 H 0.08 0.41 8.14 -51.93 -0.42 -0.01 16 40 H 0.13 1.05 4.21 -51.93 -0.22 0.83 16 41 H 0.09 0.43 8.14 -51.93 -0.42 0.01 16 42 H 0.12 1.44 8.06 -52.49 -0.42 1.01 16 43 H 0.13 1.50 8.06 -52.48 -0.42 1.08 16 44 H 0.16 3.15 5.86 -52.49 -0.31 2.84 16 45 H 0.41 6.60 8.92 -40.82 -0.36 6.24 16 46 H 0.13 1.29 6.57 -52.49 -0.34 0.94 16 47 H 0.10 0.70 8.14 -51.93 -0.42 0.28 16 48 H 0.13 1.30 7.03 -51.93 -0.36 0.93 16 49 H 0.06 0.47 6.90 -51.93 -0.36 0.12 16 50 H 0.06 0.62 8.14 -51.93 -0.42 0.20 16 51 H 0.06 0.74 6.72 -51.93 -0.35 0.39 16 52 H 0.06 0.56 6.73 -51.93 -0.35 0.21 16 53 H 0.06 0.58 8.14 -51.93 -0.42 0.15 16 54 H 0.06 0.46 6.91 -51.93 -0.36 0.10 16 LS Contribution 421.73 15.07 6.36 6.36 Total: -1.00 -37.89 421.73 -8.50 -46.38 By element: Atomic # 1 Polarization: 27.55 SS G_CDS: -9.93 Total: 17.62 kcal Atomic # 6 Polarization: 8.92 SS G_CDS: -5.06 Total: 3.87 kcal Atomic # 7 Polarization: -49.66 SS G_CDS: 1.70 Total: -47.96 kcal Atomic # 8 Polarization: -24.70 SS G_CDS: -1.57 Total: -26.28 kcal Total LS contribution 6.36 Total: 6.36 kcal Total: -37.89 -8.50 -46.38 kcal The number of atoms in the molecule is 54 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. REAL300019974263.mol2 55 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 211.385 kcal (2) G-P(sol) polarization free energy of solvation -37.889 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 173.496 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.495 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.384 kcal (6) G-S(sol) free energy of system = (1) + (5) 165.001 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.36 seconds