Wall clock time and date at job start Mon Jan 13 2020 22:21:53 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 O 2 2 C 1.21925 * 1 3 3 O 1.21915 * 120.00204 * 2 1 4 4 C 1.50699 * 119.99912 * 180.02562 * 2 1 3 5 5 C 1.54135 * 110.58634 * 89.99579 * 4 2 1 6 6 C 1.51198 * 103.98442 * 118.54596 * 5 4 2 7 7 C 1.46287 * 125.28352 * 179.97438 * 6 5 4 8 8 O 1.21723 * 119.99981 * 352.92995 * 7 6 5 9 9 N 1.34778 * 120.00258 * 172.92411 * 7 6 5 10 10 C 1.46876 * 120.50604 * 172.36583 * 9 7 6 11 11 C 1.53310 * 108.89512 * 124.39677 * 10 9 7 12 12 C 1.53076 * 108.98907 * 52.46860 * 11 10 9 13 13 C 1.53405 * 113.48350 * 73.62226 * 12 11 10 14 14 C 1.53849 * 86.98405 * 89.26605 * 13 12 11 15 15 C 1.52999 * 113.60465 * 139.72119 * 14 13 12 16 Xx 1.56999 * 109.46837 * 87.44371 * 15 14 13 17 16 O 1.42004 * 119.99984 * 359.97438 * 16 15 14 18 17 O 1.41997 * 120.00072 * 180.02562 * 16 15 14 19 18 C 1.53421 * 113.42870 * 171.40245 * 12 11 10 20 19 C 1.52751 * 113.08507 * 302.45328 * 12 11 10 21 20 C 1.46897 * 120.49827 * 352.38542 * 9 7 6 22 21 N 1.29430 * 109.43231 * 0.23118 * 6 5 4 23 22 N 1.39334 * 113.99913 * 359.60792 * 22 6 5 24 23 C 1.39597 * 125.54753 * 180.14834 * 23 22 6 25 24 C 1.38961 * 120.08423 * 180.02562 * 24 23 22 26 25 C 1.38089 * 119.92104 * 179.74183 * 25 24 23 27 26 C 1.38298 * 120.07908 * 0.53344 * 26 25 24 28 27 C 1.38301 * 120.15861 * 359.72134 * 27 26 25 29 28 C 1.38080 * 120.08072 * 0.02562 * 28 27 26 30 29 H 1.09007 * 110.63916 * 327.12544 * 4 2 1 31 30 H 1.08996 * 110.52449 * 359.92015 * 5 4 2 32 31 H 1.09004 * 110.64633 * 237.22945 * 5 4 2 33 32 H 1.09008 * 109.58756 * 244.25532 * 10 9 7 34 33 H 1.09000 * 109.58999 * 4.53355 * 10 9 7 35 34 H 1.09005 * 109.52564 * 172.49772 * 11 10 9 36 35 H 1.08996 * 109.52374 * 292.69142 * 11 10 9 37 36 H 1.08999 * 113.62679 * 203.79030 * 13 12 11 38 37 H 1.08998 * 113.62673 * 334.73986 * 13 12 11 39 38 H 1.08999 * 113.60357 * 270.60082 * 14 13 12 40 39 H 1.08996 * 109.47137 * 207.44129 * 15 14 13 41 40 H 1.09000 * 109.47355 * 327.44460 * 15 14 13 42 41 H 0.96700 * 114.00157 * 179.97438 * 17 16 15 43 42 H 0.96705 * 114.00246 * 179.97438 * 18 16 15 44 43 H 1.08997 * 113.63528 * 25.21043 * 19 12 11 45 44 H 1.09007 * 113.62859 * 156.15973 * 19 12 11 46 45 H 1.09002 * 109.52303 * 297.71982 * 20 12 11 47 46 H 1.09001 * 109.52207 * 177.53283 * 20 12 11 48 47 H 1.08998 * 109.59204 * 355.31762 * 21 9 7 49 48 H 1.08999 * 109.58617 * 115.60516 * 21 9 7 50 49 H 1.07996 * 120.03856 * 0.02562 * 25 24 23 51 50 H 1.08003 * 119.96565 * 180.25454 * 26 25 24 52 51 H 1.07999 * 119.92378 * 179.69848 * 27 26 25 53 52 H 1.08013 * 119.96004 * 180.02562 * 28 27 26 54 53 H 1.08002 * 120.04154 * 179.97438 * 29 28 27 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.2436 -1.7739 -1.4437 6 6 3.7521 -1.8091 -1.5394 7 6 4.5148 -2.1967 -2.7260 8 8 3.9390 -2.6475 -3.6991 9 7 5.8549 -2.0544 -2.7420 10 6 6.6484 -2.5912 -3.8553 11 6 7.4844 -1.4577 -4.4610 12 6 8.2721 -0.7681 -3.3443 13 6 9.4522 -1.5996 -2.8254 14 6 10.3030 -0.9214 -3.9132 15 6 11.7094 -0.5436 -3.4441 16 8 12.1833 -2.9717 -4.2123 17 8 14.0455 -1.6530 -3.2943 18 6 9.3017 0.2454 -3.8602 19 6 7.3794 -0.2172 -2.2339 20 6 6.5441 -1.3604 -1.6460 21 7 4.2640 -1.4484 -0.4066 22 7 3.3190 -1.1255 0.5651 23 6 3.6032 -0.7053 1.8656 24 6 2.5678 -0.4123 2.7449 25 6 2.8528 -0.0021 4.0323 26 6 4.1668 0.1280 4.4435 27 6 5.1999 -0.1577 3.5695 28 6 4.9224 -0.5734 2.2823 29 1 1.4229 -2.0665 0.5528 30 1 1.8317 -1.0631 -2.1601 31 1 1.8268 -2.7673 -1.6098 32 1 7.3093 -3.3764 -3.4878 33 1 5.9824 -3.0002 -4.6150 34 1 8.1745 -1.8679 -5.1984 35 1 6.8246 -0.7349 -4.9408 36 1 9.7550 -1.3424 -1.8104 37 1 9.3290 -2.6725 -2.9727 38 1 10.3018 -1.4547 -4.8638 39 1 12.0674 0.3100 -4.0197 40 1 11.6818 -0.2824 -2.3862 41 1 12.8526 -3.6634 -4.3056 42 1 14.5616 -2.4534 -3.4624 43 1 9.0575 0.6564 -4.8398 44 1 9.5629 1.0126 -3.1312 45 1 6.7166 0.5449 -2.6437 46 1 7.9994 0.2205 -1.4515 47 1 5.8091 -0.9557 -0.9503 48 1 7.1957 -2.0603 -1.1229 49 1 1.5415 -0.5098 2.4232 50 1 2.0486 0.2219 4.7175 51 1 4.3868 0.4537 5.4494 52 1 6.2249 -0.0554 3.8942 53 1 5.7297 -0.7959 1.6002 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 REAL300009850785.mol2 54 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 22:21:53 Heat of formation + Delta-G solvation = 44.344979 kcal Electronic energy + Delta-G solvation = -39462.406831 eV Core-core repulsion = 34343.079150 eV Total energy + Delta-G solvation = -5119.327681 eV No. of doubly occupied orbitals = 75 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 387.202 amu Computer time = 3.17 seconds Orbital eigenvalues (eV) -41.44226 -40.32574 -39.22672 -38.08016 -36.72099 -36.30191 -33.12532 -32.43650 -32.17468 -31.77790 -31.59088 -31.25525 -30.71693 -29.92917 -28.73569 -28.08314 -26.70289 -24.79656 -24.10158 -23.65114 -22.66947 -21.73649 -21.25852 -20.72351 -19.42073 -18.57923 -18.04912 -17.42054 -16.64012 -16.35509 -16.10907 -15.75009 -15.59503 -15.32622 -15.09202 -14.90681 -14.59090 -14.48555 -14.39178 -14.05664 -13.87423 -13.81612 -13.63895 -13.61577 -13.37021 -13.30130 -13.21811 -12.95630 -12.91232 -12.54766 -12.48008 -12.36166 -12.18489 -11.96850 -11.83441 -11.57959 -11.45827 -11.26853 -11.13793 -10.96571 -10.91677 -10.76645 -10.58404 -10.24293 -9.99668 -9.90257 -9.70519 -9.26895 -8.88851 -8.76710 -8.55360 -7.89942 -7.77239 -7.67474 -6.67409 -5.26361 -1.63095 1.15074 1.81062 2.12307 2.57990 3.02306 3.23922 3.29100 3.36728 3.54226 3.71692 3.84093 4.07647 4.18601 4.28980 4.39133 4.52050 4.66129 4.75106 4.81762 4.86835 4.89203 4.93427 5.03724 5.04129 5.21353 5.28971 5.31331 5.33199 5.34903 5.42087 5.51612 5.55309 5.55971 5.63165 5.67609 5.73130 5.80666 5.82430 5.86519 5.90863 5.99068 6.06873 6.15806 6.23197 6.30426 6.38467 6.49494 6.59407 6.77769 6.87650 6.95011 7.19670 7.24133 7.56002 7.68514 7.74226 8.01145 8.19180 10.22884 10.62559 Molecular weight = 387.20amu Principal moments of inertia in cm(-1) A = 0.010027 B = 0.002435 C = 0.002092 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2791.726777 B =11496.852620 C =13380.184930 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.496 3.504 3 O -0.669 6.669 4 C 0.037 3.963 5 C -0.080 4.080 6 C 0.003 3.997 7 C 0.606 3.394 8 O -0.531 6.531 9 N -0.599 5.599 10 C 0.114 3.886 11 C -0.112 4.112 12 C -0.075 4.075 13 C -0.122 4.122 14 C -0.169 4.169 15 C 0.387 3.613 16 O -0.711 6.711 17 O -0.740 6.740 18 C -0.097 4.097 19 C -0.118 4.118 20 C 0.080 3.920 21 N -0.174 5.174 22 N -0.425 5.425 23 C 0.243 3.757 24 C -0.152 4.152 25 C -0.082 4.082 26 C -0.172 4.172 27 C -0.090 4.090 28 C -0.169 4.169 29 H 0.086 0.914 30 H 0.097 0.903 31 H 0.094 0.906 32 H 0.071 0.929 33 H 0.097 0.903 34 H 0.080 0.920 35 H 0.077 0.923 36 H 0.093 0.907 37 H 0.088 0.912 38 H 0.144 0.856 39 H 0.136 0.864 40 H 0.137 0.863 41 H 0.325 0.675 42 H 0.326 0.674 43 H 0.096 0.904 44 H 0.098 0.902 45 H 0.074 0.926 46 H 0.080 0.920 47 H 0.136 0.864 48 H 0.069 0.931 49 H 0.126 0.874 50 H 0.121 0.879 51 H 0.116 0.884 52 H 0.119 0.881 53 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.719 -1.610 -2.770 18.007 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 -0.600 6.600 2 C 0.328 3.672 3 O -0.583 6.583 4 C -0.070 4.070 5 C -0.121 4.121 6 C -0.188 4.188 7 C 0.393 3.607 8 O -0.405 6.405 9 N -0.333 5.333 10 C -0.008 4.008 11 C -0.150 4.150 12 C -0.075 4.075 13 C -0.160 4.160 14 C -0.187 4.187 15 C 0.344 3.656 16 O -0.541 6.541 17 O -0.571 6.571 18 C -0.134 4.134 19 C -0.156 4.156 20 C -0.043 4.043 21 N 0.011 4.989 22 N -0.225 5.225 23 C 0.145 3.855 24 C -0.175 4.175 25 C -0.100 4.100 26 C -0.191 4.191 27 C -0.109 4.109 28 C -0.191 4.191 29 H 0.104 0.896 30 H 0.115 0.885 31 H 0.113 0.887 32 H 0.089 0.911 33 H 0.115 0.885 34 H 0.099 0.901 35 H 0.095 0.905 36 H 0.112 0.888 37 H 0.107 0.893 38 H 0.162 0.838 39 H 0.153 0.847 40 H 0.155 0.845 41 H 0.159 0.841 42 H 0.160 0.840 43 H 0.115 0.885 44 H 0.116 0.884 45 H 0.093 0.907 46 H 0.098 0.902 47 H 0.153 0.847 48 H 0.088 0.912 49 H 0.143 0.857 50 H 0.139 0.861 51 H 0.134 0.866 52 H 0.137 0.863 53 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges 16.977 -0.133 -2.570 17.171 hybrid contribution 0.661 -1.671 -0.620 1.900 sum 17.638 -1.803 -3.189 18.015 Atomic orbital electron populations 1.90707 1.17117 1.89603 1.62548 1.18082 0.86171 0.85625 0.77322 1.90690 1.73775 1.32910 1.60919 1.24218 0.84550 1.05439 0.92752 1.21592 0.90482 1.03278 0.96714 1.24246 0.96077 1.05628 0.92812 1.16708 0.81083 0.77907 0.84995 1.90825 1.69258 1.46080 1.34321 1.47831 1.05466 1.56659 1.23300 1.21580 0.94277 0.95325 0.89662 1.21795 0.98603 0.98322 0.96302 1.21598 0.93620 0.95577 0.96740 1.23231 0.93610 1.01828 0.97284 1.24060 0.88104 1.01401 1.05132 1.32032 0.71821 0.58143 1.03566 1.93458 1.32576 1.38374 1.89704 1.93420 1.39827 1.33710 1.90147 1.23319 0.91175 0.94757 1.04121 1.21881 0.98254 0.98437 0.97031 1.22637 0.98252 0.93919 0.89529 1.74056 1.20859 1.05383 0.98580 1.48206 1.02294 1.64430 1.07602 1.17260 0.93919 0.93861 0.80468 1.20781 0.98725 1.04355 0.93620 1.20833 0.96619 0.97731 0.94857 1.20888 0.92766 1.05666 0.99814 1.20790 0.98701 0.98445 0.92950 1.20597 0.94276 1.07020 0.97216 0.89647 0.88479 0.88743 0.91082 0.88466 0.90125 0.90480 0.88834 0.89312 0.83827 0.84651 0.84481 0.84068 0.84030 0.88521 0.88364 0.90733 0.90181 0.84749 0.91249 0.85657 0.86058 0.86626 0.86341 0.85898 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 -0.68 -23.21 18.00 -20.23 -0.36 -23.57 16 2 C 0.50 15.22 5.31 36.00 0.19 15.41 16 3 O -0.67 -22.46 17.35 -20.22 -0.35 -22.81 16 4 C 0.04 0.90 3.29 -68.15 -0.22 0.67 16 5 C -0.08 -1.71 6.39 -27.05 -0.17 -1.88 16 6 C 0.00 0.06 7.01 -80.13 -0.56 -0.50 16 7 C 0.61 10.12 7.63 -13.03 -0.10 10.03 16 8 O -0.53 -9.97 16.34 5.17 0.08 -9.88 16 9 N -0.60 -7.52 2.94 -174.37 -0.51 -8.03 16 10 C 0.11 1.10 6.28 -3.68 -0.02 1.08 16 11 C -0.11 -0.77 5.22 -26.53 -0.14 -0.91 16 12 C -0.08 -0.40 0.76 -154.17 -0.12 -0.51 16 13 C -0.12 -0.60 6.43 -26.08 -0.17 -0.77 16 14 C -0.17 -0.57 2.96 -89.74 -0.27 -0.83 16 15 C 0.39 1.23 9.53 37.16 0.35 1.58 16 16 O -0.71 -10.04 16.53 -57.73 -0.95 -10.99 16 17 O -0.74 -11.47 17.78 -57.73 -1.03 -12.50 16 18 C -0.10 -0.20 6.78 -26.07 -0.18 -0.38 16 19 C -0.12 -0.90 5.25 -26.70 -0.14 -1.04 16 20 C 0.08 0.86 5.96 -3.67 -0.02 0.84 16 21 N -0.17 -3.30 7.63 34.92 0.27 -3.04 16 22 N -0.43 -9.33 3.52 -52.29 -0.18 -9.52 16 23 C 0.24 5.04 6.40 -83.78 -0.54 4.51 16 24 C -0.15 -3.18 9.02 -39.37 -0.36 -3.53 16 25 C -0.08 -1.38 10.04 -39.61 -0.40 -1.78 16 26 C -0.17 -2.52 10.04 -39.54 -0.40 -2.92 16 27 C -0.09 -1.31 10.04 -39.62 -0.40 -1.71 16 28 C -0.17 -2.89 9.64 -39.37 -0.38 -3.27 16 29 H 0.09 1.97 8.14 -51.92 -0.42 1.55 16 30 H 0.10 2.22 7.72 -51.93 -0.40 1.82 16 31 H 0.09 1.77 8.14 -51.93 -0.42 1.34 16 32 H 0.07 0.61 7.44 -51.92 -0.39 0.22 16 33 H 0.10 1.07 6.98 -51.93 -0.36 0.71 16 34 H 0.08 0.44 7.32 -51.93 -0.38 0.06 16 35 H 0.08 0.61 8.14 -51.93 -0.42 0.18 16 36 H 0.09 0.35 7.83 -51.93 -0.41 -0.06 16 37 H 0.09 0.62 7.35 -51.93 -0.38 0.24 16 38 H 0.14 0.73 7.19 -51.93 -0.37 0.35 16 39 H 0.14 -0.06 8.14 -51.93 -0.42 -0.49 16 40 H 0.14 0.02 7.84 -51.93 -0.41 -0.39 16 41 H 0.33 4.24 8.90 45.56 0.41 4.65 16 42 H 0.33 4.49 8.90 45.56 0.41 4.90 16 43 H 0.10 0.16 8.09 -51.93 -0.42 -0.26 16 44 H 0.10 0.02 8.05 -51.92 -0.42 -0.40 16 45 H 0.07 0.70 8.14 -51.93 -0.42 0.27 16 46 H 0.08 0.45 8.12 -51.93 -0.42 0.03 16 47 H 0.14 1.89 4.09 -91.17 -0.37 1.52 16 48 H 0.07 0.66 8.07 -51.93 -0.42 0.24 16 49 H 0.13 2.94 6.37 -52.49 -0.33 2.60 16 50 H 0.12 1.75 8.06 -52.48 -0.42 1.33 16 51 H 0.12 1.34 8.06 -52.49 -0.42 0.92 16 52 H 0.12 1.31 8.06 -52.48 -0.42 0.89 16 53 H 0.12 1.87 7.66 -52.49 -0.40 1.47 16 LS Contribution 426.92 15.07 6.43 6.43 Total: -1.00 -47.01 426.92 -9.10 -56.11 By element: Atomic # 1 Polarization: 32.16 SS G_CDS: -8.46 Total: 23.71 kcal Atomic # 6 Polarization: 18.12 SS G_CDS: -4.03 Total: 14.09 kcal Atomic # 7 Polarization: -20.15 SS G_CDS: -0.43 Total: -20.59 kcal Atomic # 8 Polarization: -77.15 SS G_CDS: -2.61 Total: -79.76 kcal Total LS contribution 6.43 Total: 6.43 kcal Total: -47.01 -9.10 -56.11 kcal The number of atoms in the molecule is 53 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. REAL300009850785.mol2 54 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 100.454 kcal (2) G-P(sol) polarization free energy of solvation -47.014 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 53.440 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.095 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.109 kcal (6) G-S(sol) free energy of system = (1) + (5) 44.345 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.17 seconds