Wall clock time and date at job start Mon Jan 13 2020 20:59:09 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 N 1.46498 * 1 3 3 C 1.46497 * 120.00373 * 2 1 4 4 C 1.50698 * 109.47018 * 274.52903 * 3 2 1 5 5 C 1.37954 * 120.05736 * 265.43287 * 4 3 2 6 6 C 1.38399 * 120.11813 * 179.72500 * 5 4 3 7 7 C 1.38341 * 120.24204 * 0.55198 * 6 5 4 8 8 C 1.37999 * 120.12726 * 359.72939 * 7 6 5 9 9 C 1.39366 * 119.87093 * 359.97438 * 8 7 6 10 Xx 1.56999 * 120.11805 * 180.02562 * 9 8 7 11 10 O 1.43471 * 127.55791 * 24.68917 * 10 9 8 12 11 C 1.43960 * 104.84896 * 219.55810 * 11 10 9 13 12 C 1.53002 * 110.53028 * 217.70277 * 12 11 10 14 13 C 1.53003 * 110.31541 * 95.38716 * 12 11 10 15 14 C 1.54232 * 104.73676 * 336.59941 * 12 11 10 16 15 C 1.53001 * 110.38989 * 241.00819 * 15 12 11 17 16 C 1.53002 * 110.48686 * 118.67357 * 15 12 11 18 17 O 1.43476 * 127.55595 * 205.01191 * 10 9 8 19 18 C 1.34781 * 119.99980 * 179.72830 * 2 1 3 20 19 O 1.21284 * 120.00148 * 180.02562 * 19 2 1 21 20 C 1.50704 * 119.99728 * 359.97438 * 19 2 1 22 21 C 1.53004 * 109.46941 * 179.97438 * 21 19 2 23 22 C 1.52999 * 109.47189 * 180.02562 * 22 21 19 24 23 C 1.50694 * 109.46906 * 180.02562 * 23 22 21 25 24 N 1.32104 * 126.53939 * 269.68095 * 24 23 22 26 25 N 1.28936 * 107.64751 * 179.87307 * 25 24 23 27 26 N 1.28783 * 108.89131 * 0.40533 * 26 25 24 28 27 N 1.28940 * 108.89323 * 359.74715 * 27 26 25 29 28 H 1.09008 * 109.46683 * 265.53592 * 1 2 3 30 29 H 1.08997 * 109.47180 * 25.53574 * 1 2 3 31 30 H 1.09000 * 109.47304 * 145.54012 * 1 2 3 32 31 H 1.09003 * 109.46796 * 34.52555 * 3 2 1 33 32 H 1.08993 * 109.47478 * 154.52361 * 3 2 1 34 33 H 1.08001 * 119.94025 * 0.02562 * 5 4 3 35 34 H 1.08000 * 119.87500 * 180.28211 * 6 5 4 36 35 H 1.08007 * 119.93880 * 179.74839 * 7 6 5 37 36 H 1.08002 * 120.06258 * 179.97438 * 8 7 6 38 37 H 1.08998 * 109.46796 * 175.40181 * 13 12 11 39 38 H 1.08993 * 109.46894 * 295.40588 * 13 12 11 40 39 H 1.08995 * 109.46791 * 55.40346 * 13 12 11 41 40 H 1.08999 * 109.46899 * 309.60460 * 14 12 11 42 41 H 1.09001 * 109.46989 * 69.59868 * 14 12 11 43 42 H 1.09000 * 109.47080 * 189.60037 * 14 12 11 44 43 H 1.09003 * 109.46644 * 176.73532 * 16 15 12 45 44 H 1.08995 * 109.47240 * 296.73254 * 16 15 12 46 45 H 1.08996 * 109.46729 * 56.73903 * 16 15 12 47 46 H 1.09003 * 109.46972 * 303.20787 * 17 15 12 48 47 H 1.08993 * 109.47272 * 63.20608 * 17 15 12 49 48 H 1.08996 * 109.47239 * 183.21451 * 17 15 12 50 49 H 1.08994 * 109.47622 * 300.00198 * 21 19 2 51 50 H 1.09004 * 109.46745 * 60.00477 * 21 19 2 52 51 H 1.08994 * 109.47182 * 300.00538 * 22 21 19 53 52 H 1.09004 * 109.46954 * 60.00675 * 22 21 19 54 53 H 1.08996 * 109.47034 * 300.00671 * 23 22 21 55 54 H 1.09004 * 109.46756 * 60.00389 * 23 22 21 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 7 1.4650 0.0000 0.0000 3 6 2.1976 1.2687 0.0000 4 6 2.3516 1.7597 -1.4164 5 6 3.4967 1.4680 -2.1282 6 6 3.6370 1.9135 -3.4310 7 6 2.6360 2.6629 -4.0227 8 6 1.4888 2.9656 -3.3180 9 6 1.3395 2.5143 -2.0079 10 8 -1.2623 3.1629 -1.7268 11 6 -1.7604 4.2186 -0.8843 12 6 -3.2614 4.0483 -0.6416 13 6 -1.4750 5.5823 -1.5166 14 6 -0.9815 4.0657 0.4381 15 6 -1.9440 3.7899 1.5949 16 6 -0.1555 5.3221 0.7214 17 8 -0.1148 2.9319 0.2237 18 6 2.1389 -1.1672 0.0055 19 8 3.3517 -1.1673 0.0060 20 6 1.3853 -2.4723 0.0123 21 6 2.3795 -3.6353 0.0171 22 6 1.6145 -4.9603 0.0233 23 6 2.5938 -6.1056 0.0286 24 7 3.1004 -6.7122 -1.0300 25 7 3.8970 -7.6342 -0.6083 26 7 3.8973 -7.6280 0.6796 27 7 3.1049 -6.6985 1.0928 28 1 -0.3633 -0.0800 1.0246 29 1 -0.3633 0.9273 -0.4430 30 1 -0.3634 -0.8473 -0.5815 31 1 1.6460 2.0067 0.5825 32 1 3.1826 1.1195 0.4420 33 1 4.2830 0.8867 -1.6696 34 1 4.5332 1.6789 -3.9861 35 1 2.7524 3.0115 -5.0383 36 1 0.7081 3.5511 -3.7808 37 1 -3.6040 4.8070 0.0621 38 1 -3.7967 4.1591 -1.5845 39 1 -3.4527 3.0577 -0.2293 40 1 -0.4240 5.6386 -1.7999 41 1 -2.0974 5.7095 -2.4023 42 1 -1.7003 6.3703 -0.7979 43 1 -1.3748 3.6271 2.5102 44 1 -2.6078 4.6443 1.7270 45 1 -2.5350 2.9016 1.3718 46 1 0.5138 5.5137 -0.1174 47 1 -0.8230 6.1733 0.8552 48 1 0.4313 5.1744 1.6279 49 1 0.7590 -2.5257 0.9027 50 1 0.7584 -2.5344 -0.8772 51 1 3.0055 -3.5817 -0.8736 52 1 3.0068 -3.5734 0.9064 53 1 0.9882 -5.0140 0.9137 54 1 0.9875 -5.0219 -0.8663 There are 73 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 73 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 REAL300019974259.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 20:59:09 Heat of formation + Delta-G solvation = 158.953285 kcal Electronic energy + Delta-G solvation = -37123.628769 eV Core-core repulsion = 32332.934342 eV Total energy + Delta-G solvation = -4790.694427 eV No. of doubly occupied orbitals = 73 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 373.225 amu Computer time = 8.99 seconds Orbital eigenvalues (eV) -40.87534 -40.31057 -39.28633 -38.83353 -35.74832 -34.38086 -33.55083 -32.50081 -31.40886 -31.08173 -30.37506 -30.03688 -29.48535 -29.21912 -27.68034 -26.78387 -25.99087 -25.37820 -22.84172 -22.62279 -22.29631 -21.28859 -20.42882 -19.25964 -18.93207 -18.19514 -17.09790 -16.85701 -16.24162 -16.16348 -15.81859 -15.77447 -15.58849 -15.15799 -14.94616 -14.36990 -14.07270 -13.89850 -13.83474 -13.56143 -13.37346 -13.34972 -13.11626 -13.05332 -12.91247 -12.89015 -12.76373 -12.50586 -12.42068 -12.32760 -12.11380 -11.92147 -11.79194 -11.77070 -11.68468 -11.62212 -11.31962 -11.28315 -11.20267 -10.77141 -10.36090 -9.91251 -9.70538 -9.70346 -9.61509 -9.42691 -9.30070 -8.76166 -8.74116 -8.62428 -8.18968 -8.16475 -7.46044 -5.02522 -1.93557 0.45979 0.55630 2.72505 2.81962 3.25211 3.98908 4.13577 4.16300 4.37875 4.42241 4.46930 4.52693 4.54879 4.55964 4.64336 4.70662 4.70719 4.77958 4.88067 5.03076 5.05914 5.07667 5.22584 5.26266 5.26617 5.28291 5.28944 5.30587 5.33869 5.41932 5.51012 5.51737 5.55286 5.56905 5.61706 5.69497 5.70830 5.73400 5.77750 5.83969 5.86121 5.95812 5.99204 5.99531 6.06316 6.16486 6.27440 6.38229 6.43923 6.48850 6.68539 6.86602 6.99160 7.40104 7.70198 8.17966 8.26360 8.28864 8.77820 11.53313 Molecular weight = 373.23amu Principal moments of inertia in cm(-1) A = 0.012027 B = 0.002189 C = 0.001991 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2327.549603 B =12786.648017 C =14062.967909 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.074 3.926 2 N -0.608 5.608 3 C 0.150 3.850 4 C -0.103 4.103 5 C -0.063 4.063 6 C -0.125 4.125 7 C -0.084 4.084 8 C -0.126 4.126 9 C 0.218 3.782 10 O -0.481 6.481 11 C 0.149 3.851 12 C -0.143 4.143 13 C -0.155 4.155 14 C 0.148 3.852 15 C -0.145 4.145 16 C -0.153 4.153 17 O -0.481 6.481 18 C 0.513 3.487 19 O -0.537 6.537 20 C -0.135 4.135 21 C -0.091 4.091 22 C 0.000 4.000 23 C 0.057 3.943 24 N -0.392 5.392 25 N -0.201 5.201 26 N -0.201 5.201 27 N -0.391 5.391 28 H 0.054 0.946 29 H 0.103 0.897 30 H 0.063 0.937 31 H 0.119 0.881 32 H 0.095 0.905 33 H 0.160 0.840 34 H 0.148 0.852 35 H 0.154 0.846 36 H 0.157 0.843 37 H 0.065 0.935 38 H 0.069 0.931 39 H 0.071 0.929 40 H 0.064 0.936 41 H 0.068 0.932 42 H 0.064 0.936 43 H 0.070 0.930 44 H 0.063 0.937 45 H 0.071 0.929 46 H 0.065 0.935 47 H 0.063 0.937 48 H 0.069 0.931 49 H 0.093 0.907 50 H 0.092 0.908 51 H 0.067 0.933 52 H 0.068 0.932 53 H 0.066 0.934 54 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.067 37.545 -4.976 39.749 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 -0.068 4.068 2 N -0.341 5.341 3 C 0.028 3.972 4 C -0.104 4.104 5 C -0.081 4.081 6 C -0.143 4.143 7 C -0.101 4.101 8 C -0.144 4.144 9 C 0.213 3.787 10 O -0.414 6.414 11 C 0.087 3.913 12 C -0.201 4.201 13 C -0.213 4.213 14 C 0.086 3.914 15 C -0.202 4.202 16 C -0.210 4.210 17 O -0.415 6.415 18 C 0.303 3.697 19 O -0.413 6.413 20 C -0.175 4.175 21 C -0.131 4.131 22 C -0.041 4.041 23 C -0.225 4.225 24 N -0.256 5.256 25 N -0.193 5.193 26 N -0.193 5.193 27 N -0.256 5.256 28 H 0.072 0.928 29 H 0.121 0.879 30 H 0.082 0.918 31 H 0.137 0.863 32 H 0.113 0.887 33 H 0.177 0.823 34 H 0.166 0.834 35 H 0.171 0.829 36 H 0.174 0.826 37 H 0.084 0.916 38 H 0.088 0.912 39 H 0.090 0.910 40 H 0.083 0.917 41 H 0.086 0.914 42 H 0.083 0.917 43 H 0.089 0.911 44 H 0.082 0.918 45 H 0.090 0.910 46 H 0.084 0.916 47 H 0.082 0.918 48 H 0.088 0.912 49 H 0.111 0.889 50 H 0.110 0.890 51 H 0.086 0.914 52 H 0.087 0.913 53 H 0.084 0.916 54 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges -10.352 36.108 -5.217 37.923 hybrid contribution -1.397 1.046 0.296 1.770 sum -11.749 37.154 -4.921 39.277 Atomic orbital electron populations 1.22060 0.78311 1.04585 1.01873 1.47920 1.07626 1.04829 1.73692 1.20551 0.99715 0.86707 0.90275 1.20956 0.90151 0.98342 1.00995 1.21587 0.94898 0.97955 0.93706 1.21607 1.00125 0.97394 0.95139 1.21405 0.90496 0.98375 0.99859 1.21704 0.98790 1.03103 0.90773 1.31618 0.67902 0.95900 0.83317 1.95047 1.58146 1.48692 1.39565 1.23454 0.90064 0.91524 0.86302 1.22442 0.92075 1.03113 1.02422 1.22550 1.02790 0.95385 1.00533 1.23550 0.91207 0.92029 0.84633 1.22438 0.99231 1.02537 0.95990 1.22511 0.99906 0.96247 1.02325 1.94943 1.59427 1.43559 1.43588 1.21072 0.88184 0.85537 0.74917 1.90672 1.14112 1.87364 1.49144 1.21754 0.99807 0.91870 1.04080 1.21272 0.96960 0.91207 1.03618 1.19357 0.94302 0.89195 1.01261 1.25195 1.05965 1.03215 0.88153 1.74583 1.12433 1.08512 1.30093 1.77899 1.18097 1.17437 1.05872 1.77903 1.18248 1.17049 1.06090 1.74591 1.12493 1.08509 1.29970 0.92751 0.87851 0.91826 0.86342 0.88668 0.82291 0.83394 0.82872 0.82555 0.91625 0.91235 0.91003 0.91701 0.91375 0.91661 0.91093 0.91791 0.91034 0.91646 0.91815 0.91175 0.88873 0.88973 0.91441 0.91343 0.91585 0.91621 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 65. 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 0.07 0.85 9.84 59.85 0.59 1.44 16 2 N -0.61 -7.84 2.86 -182.96 -0.52 -8.36 16 3 C 0.15 1.75 5.29 -5.20 -0.03 1.72 16 4 C -0.10 -1.06 5.49 -104.29 -0.57 -1.63 16 5 C -0.06 -0.57 9.67 -39.63 -0.38 -0.96 16 6 C -0.12 -0.82 10.04 -39.48 -0.40 -1.22 16 7 C -0.08 -0.47 10.03 -39.63 -0.40 -0.87 16 8 C -0.13 -0.95 10.09 -39.25 -0.40 -1.34 16 9 C 0.22 2.21 9.86 -38.73 -0.38 1.82 16 10 O -0.48 -6.32 14.22 -59.50 -0.85 -7.17 16 11 C 0.15 1.39 1.56 -89.97 -0.14 1.25 16 12 C -0.14 -1.08 7.78 37.16 0.29 -0.79 16 13 C -0.16 -1.08 7.77 37.16 0.29 -0.79 16 14 C 0.15 1.36 1.57 -89.97 -0.14 1.22 16 15 C -0.14 -1.08 7.78 37.16 0.29 -0.79 16 16 C -0.15 -1.09 7.77 37.16 0.29 -0.80 16 17 O -0.48 -5.78 8.71 -59.50 -0.52 -6.30 16 18 C 0.51 7.98 7.67 -10.98 -0.08 7.90 16 19 O -0.54 -10.03 15.49 5.55 0.09 -9.94 16 20 C -0.14 -2.01 4.32 -27.88 -0.12 -2.13 16 21 C -0.09 -1.82 4.49 -26.73 -0.12 -1.94 16 22 C 0.00 -0.01 5.84 -27.89 -0.16 -0.17 16 23 C 0.06 1.68 7.62 -156.72 -1.19 0.49 16 24 N -0.39 -12.50 12.43 32.43 0.40 -12.10 16 25 N -0.20 -6.76 13.47 60.35 0.81 -5.95 16 26 N -0.20 -6.76 13.47 60.35 0.81 -5.95 16 27 N -0.39 -12.51 12.43 32.43 0.40 -12.11 16 28 H 0.05 0.59 8.14 -51.92 -0.42 0.17 16 29 H 0.10 1.33 5.25 -51.93 -0.27 1.06 16 30 H 0.06 0.67 6.64 -51.93 -0.34 0.33 16 31 H 0.12 1.41 5.34 -51.93 -0.28 1.13 16 32 H 0.10 1.15 7.20 -51.93 -0.37 0.78 16 33 H 0.16 1.52 8.06 -52.49 -0.42 1.10 16 34 H 0.15 0.65 8.06 -52.49 -0.42 0.23 16 35 H 0.15 0.40 8.06 -52.48 -0.42 -0.02 16 36 H 0.16 1.01 8.06 -52.49 -0.42 0.59 16 37 H 0.06 0.34 6.90 -51.93 -0.36 -0.02 16 38 H 0.07 0.51 8.14 -51.93 -0.42 0.08 16 39 H 0.07 0.60 6.72 -51.93 -0.35 0.25 16 40 H 0.06 0.48 7.03 -51.93 -0.37 0.11 16 41 H 0.07 0.45 8.14 -51.93 -0.42 0.02 16 42 H 0.06 0.32 6.60 -51.93 -0.34 -0.02 16 43 H 0.07 0.54 8.14 -51.93 -0.42 0.11 16 44 H 0.06 0.34 7.00 -51.93 -0.36 -0.03 16 45 H 0.07 0.59 6.60 -51.93 -0.34 0.24 16 46 H 0.06 0.49 6.76 -51.93 -0.35 0.14 16 47 H 0.06 0.32 6.89 -51.93 -0.36 -0.04 16 48 H 0.07 0.50 8.14 -51.93 -0.42 0.08 16 49 H 0.09 1.21 8.11 -51.93 -0.42 0.79 16 50 H 0.09 1.20 7.41 -51.93 -0.38 0.81 16 51 H 0.07 1.47 8.10 -51.93 -0.42 1.05 16 52 H 0.07 1.51 8.10 -51.93 -0.42 1.09 16 53 H 0.07 1.32 8.14 -51.93 -0.42 0.90 16 54 H 0.07 1.32 8.14 -51.93 -0.42 0.89 16 LS Contribution 427.43 15.07 6.44 6.44 Total: -1.00 -41.08 427.43 -6.10 -47.18 By element: Atomic # 1 Polarization: 22.24 SS G_CDS: -10.40 Total: 11.84 kcal Atomic # 6 Polarization: 5.19 SS G_CDS: -2.77 Total: 2.42 kcal Atomic # 7 Polarization: -46.38 SS G_CDS: 1.91 Total: -44.47 kcal Atomic # 8 Polarization: -22.13 SS G_CDS: -1.28 Total: -23.41 kcal Total LS contribution 6.44 Total: 6.44 kcal Total: -41.08 -6.10 -47.18 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. REAL300019974259.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 206.131 kcal (2) G-P(sol) polarization free energy of solvation -41.080 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.050 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.097 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.177 kcal (6) G-S(sol) free energy of system = (1) + (5) 158.953 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.99 seconds