Wall clock time and date at job start Mon Jan 13 2020 20:54:18 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= 0 * 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 1.53003 * 110.34821 * 2 1 4 4 O 1.44318 * 110.39512 * 122.30063 * 2 1 3 5 Xx 1.43461 * 104.66273 * 142.48259 * 4 2 1 6 5 C 1.57000 * 127.55415 * 140.39012 * 5 4 2 7 6 C 1.53048 * 109.45791 * 179.97438 * 6 5 4 8 7 C 1.53197 * 109.30798 * 178.62832 * 7 6 5 9 8 N 1.46926 * 108.77655 * 54.63891 * 8 7 6 10 9 C 1.34774 * 120.63512 * 126.36578 * 9 8 7 11 10 O 1.21280 * 120.00490 * 185.72100 * 10 9 8 12 11 C 1.50705 * 119.99761 * 5.72190 * 10 9 8 13 12 C 1.50699 * 109.54473 * 281.72586 * 12 10 9 14 13 O 1.21918 * 119.99983 * 299.88498 * 13 12 10 15 14 O 1.21928 * 119.99939 * 119.88543 * 13 12 10 16 15 C 1.53072 * 109.50705 * 161.60864 * 12 10 9 17 16 N 1.46931 * 109.39492 * 297.71965 * 16 12 10 18 17 H 1.00902 * 109.48175 * 59.95422 * 17 16 12 19 18 H 1.00901 * 109.48097 * 179.97438 * 17 16 12 20 19 C 1.46938 * 109.42888 * 299.96558 * 17 16 12 21 20 C 1.53072 * 109.37486 * 60.02563 * 20 17 16 22 21 O 1.43037 * 109.24671 * 302.35508 * 21 20 17 23 22 C 1.46931 * 118.73671 * 306.63746 * 9 8 7 24 23 C 1.52765 * 109.00620 * 53.31185 * 23 9 8 25 24 O 1.43469 * 104.89120 * 320.65453 * 5 4 2 26 25 C 1.43955 * 104.84786 * 39.29048 * 25 5 4 27 26 C 1.52990 * 110.53577 * 217.70409 * 26 25 5 28 27 C 1.53003 * 110.31014 * 95.39089 * 26 25 5 29 28 H 1.09002 * 109.47087 * 299.15110 * 1 2 3 30 29 H 1.08999 * 109.47126 * 59.15356 * 1 2 3 31 30 H 1.08997 * 109.47069 * 179.15761 * 1 2 3 32 31 H 1.08997 * 109.47014 * 180.84655 * 3 2 1 33 32 H 1.08994 * 109.46966 * 300.84948 * 3 2 1 34 33 H 1.09007 * 109.47089 * 60.84548 * 3 2 1 35 34 H 1.08998 * 109.46463 * 299.97205 * 6 5 4 36 35 H 1.09000 * 109.49535 * 58.67959 * 7 6 5 37 36 H 1.08996 * 109.52326 * 298.59368 * 7 6 5 38 37 H 1.08997 * 109.59097 * 294.84745 * 8 7 6 39 38 H 1.09002 * 109.70360 * 174.49089 * 8 7 6 40 39 H 1.09006 * 109.48178 * 177.74059 * 16 12 10 41 40 H 1.08999 * 109.48694 * 57.70557 * 16 12 10 42 41 H 1.09006 * 109.48634 * 179.97438 * 20 17 16 43 42 H 1.08991 * 109.48979 * 300.05261 * 20 17 16 44 43 H 1.08996 * 109.51288 * 62.28976 * 21 20 17 45 44 H 1.09004 * 109.51034 * 182.38210 * 21 20 17 46 45 H 1.09001 * 109.58447 * 173.14754 * 23 9 8 47 46 H 1.09000 * 109.58409 * 293.57371 * 23 9 8 48 47 H 1.09003 * 109.55948 * 185.55336 * 24 23 9 49 48 H 1.09001 * 109.35823 * 65.49584 * 24 23 9 50 49 H 1.09000 * 109.47861 * 175.40477 * 27 26 25 51 50 H 1.08998 * 109.47757 * 295.41133 * 27 26 25 52 51 H 1.09003 * 109.46617 * 55.40946 * 27 26 25 53 52 H 1.09000 * 109.47434 * 304.72306 * 28 26 25 54 53 H 1.09003 * 109.47144 * 64.72654 * 28 26 25 55 54 H 1.09001 * 109.47205 * 184.72385 * 28 26 25 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 1.4346 0.0000 4 8 2.0329 -0.7228 1.1434 5 6 4.5598 -1.6288 1.3942 6 6 5.5066 -2.4245 0.4927 7 6 6.8522 -2.6025 1.2031 8 7 6.6155 -3.2134 2.5182 9 6 7.2681 -4.3352 2.8818 10 8 6.9894 -4.8879 3.9248 11 6 8.3441 -4.9028 1.9924 12 6 7.7098 -5.6461 0.8452 13 8 6.9803 -6.5980 1.0645 14 8 7.9262 -5.2956 -0.3024 15 6 9.2218 -5.8620 2.8002 16 7 9.8843 -5.1223 3.8832 17 1 9.1870 -4.7133 4.4870 18 1 10.4630 -5.7536 4.4169 19 6 10.7198 -4.0588 3.3088 20 6 9.8397 -3.1025 2.5002 21 8 9.1539 -3.8386 1.4835 22 6 5.6494 -2.5815 3.4271 23 6 4.3214 -2.4007 2.6940 24 8 2.8275 -1.8609 -0.6588 25 6 2.0673 -0.7751 -1.2203 26 6 0.9089 -1.3108 -2.0639 27 6 2.9709 0.1237 -2.0669 28 1 -0.3633 0.5006 0.8975 29 1 -0.3633 0.5269 -0.8823 30 1 -0.3633 -1.0275 -0.0151 31 1 3.1517 1.4179 -0.0152 32 1 1.6943 1.9584 -0.8822 33 1 1.7189 1.9493 0.8975 34 1 5.0045 -0.6605 1.6236 35 1 5.6575 -1.8853 -0.4425 36 1 5.0738 -3.4027 0.2830 37 1 7.3287 -1.6307 1.3321 38 1 7.4980 -3.2503 0.6103 39 1 9.9751 -6.3029 2.1472 40 1 8.6020 -6.6515 3.2252 41 1 11.2115 -3.5091 4.1115 42 1 11.4724 -4.5003 2.6557 43 1 9.1126 -2.6303 3.1608 44 1 10.4629 -2.3367 2.0383 45 1 5.4997 -3.2166 4.3002 46 1 6.0258 -1.6079 3.7410 47 1 3.6287 -1.8444 3.3256 48 1 3.8995 -3.3790 2.4640 49 1 0.2981 -0.4783 -2.4130 50 1 1.3050 -1.8552 -2.9211 51 1 0.2982 -1.9807 -1.4587 52 1 3.8126 0.4643 -1.4639 53 1 3.3418 -0.4382 -2.9242 54 1 2.4019 0.9854 -2.4161 There are 71 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 71 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=0 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 REAL300008430919.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 20:54:18 Heat of formation + Delta-G solvation = -6.439081 kcal Electronic energy + Delta-G solvation = -38352.091679 eV Core-core repulsion = 33449.242900 eV Total energy + Delta-G solvation = -4902.848780 eV No. of doubly occupied orbitals = 71 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.230 amu Computer time = 4.93 seconds Orbital eigenvalues (eV) -43.88434 -41.30567 -39.22086 -38.96946 -38.82512 -38.15113 -34.35985 -34.17806 -33.62795 -33.48865 -32.71582 -31.28098 -30.00096 -29.63327 -29.22792 -27.55521 -26.26199 -26.14563 -25.13618 -24.36207 -22.65927 -22.44131 -21.80600 -20.92425 -19.65512 -19.48271 -19.35249 -18.32546 -18.23313 -17.80205 -17.34100 -17.25376 -16.40360 -16.26747 -16.20112 -15.89019 -15.58517 -15.43770 -15.23543 -15.04436 -15.01142 -14.88069 -14.63125 -14.54511 -14.47001 -14.37179 -13.97017 -13.92278 -13.75680 -13.50329 -13.16305 -13.03759 -12.93887 -12.74110 -12.66148 -12.58080 -12.48290 -12.28601 -12.21535 -11.97476 -11.84004 -11.52874 -11.40424 -11.09550 -10.51643 -9.66406 -9.54426 -9.51458 -9.34204 -9.25186 -8.66837 -5.06479 -1.91633 -0.18621 0.70344 1.18532 1.63864 1.73943 1.87741 2.06784 2.21573 2.51705 2.78216 2.82939 2.97618 3.00422 3.07412 3.26543 3.30362 3.34411 3.40818 3.44909 3.59031 3.63958 3.65735 3.93417 3.96171 4.05211 4.12999 4.15232 4.25319 4.32620 4.41928 4.43280 4.56977 4.59542 4.64361 4.78010 4.88551 4.90270 4.92748 4.98883 5.07457 5.08826 5.08940 5.12530 5.14940 5.34478 5.35797 5.45700 5.55063 5.58798 5.73330 5.94449 6.33479 6.34326 6.88950 8.41323 8.73509 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C 0.151 3.849 3 C -0.152 4.152 4 O -0.558 6.558 5 C 0.291 3.709 6 C -0.172 4.172 7 C 0.107 3.893 8 N -0.606 5.606 9 C 0.514 3.486 10 O -0.535 6.535 11 C 0.004 3.996 12 C 0.515 3.485 13 O -0.638 6.638 14 O -0.622 6.622 15 C -0.001 4.001 16 N -0.507 5.507 17 H 0.427 0.573 18 H 0.431 0.569 19 C -0.043 4.043 20 C 0.016 3.984 21 O -0.312 6.312 22 C 0.123 3.877 23 C -0.178 4.178 24 O -0.527 6.527 25 C 0.146 3.854 26 C -0.145 4.145 27 C -0.153 4.153 28 H 0.062 0.938 29 H 0.058 0.942 30 H 0.065 0.935 31 H 0.058 0.942 32 H 0.058 0.942 33 H 0.061 0.939 34 H 0.129 0.871 35 H 0.119 0.881 36 H 0.111 0.889 37 H 0.085 0.915 38 H 0.158 0.842 39 H 0.147 0.853 40 H 0.157 0.843 41 H 0.139 0.861 42 H 0.142 0.858 43 H 0.070 0.930 44 H 0.143 0.857 45 H 0.123 0.877 46 H 0.089 0.911 47 H 0.120 0.880 48 H 0.107 0.893 49 H 0.059 0.941 50 H 0.064 0.936 51 H 0.065 0.935 52 H 0.058 0.942 53 H 0.064 0.936 54 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.328 6.523 14.432 24.223 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 -0.203 4.203 2 C 0.092 3.908 3 C -0.209 4.209 4 O -0.495 6.495 5 C 0.269 3.731 6 C -0.210 4.210 7 C -0.015 4.015 8 N -0.339 5.339 9 C 0.302 3.698 10 O -0.413 6.413 11 C -0.043 4.043 12 C 0.341 3.659 13 O -0.550 6.550 14 O -0.532 6.532 15 C -0.123 4.123 16 N 0.000 5.000 17 H 0.261 0.739 18 H 0.263 0.737 19 C -0.166 4.166 20 C -0.062 4.062 21 O -0.229 6.229 22 C 0.001 3.999 23 C -0.215 4.215 24 O -0.463 6.463 25 C 0.086 3.914 26 C -0.203 4.203 27 C -0.210 4.210 28 H 0.080 0.920 29 H 0.077 0.923 30 H 0.084 0.916 31 H 0.077 0.923 32 H 0.077 0.923 33 H 0.080 0.920 34 H 0.146 0.854 35 H 0.137 0.863 36 H 0.130 0.870 37 H 0.103 0.897 38 H 0.175 0.825 39 H 0.165 0.835 40 H 0.175 0.825 41 H 0.157 0.843 42 H 0.161 0.839 43 H 0.088 0.912 44 H 0.161 0.839 45 H 0.141 0.859 46 H 0.107 0.893 47 H 0.138 0.862 48 H 0.125 0.875 49 H 0.078 0.922 50 H 0.082 0.918 51 H 0.084 0.916 52 H 0.077 0.923 53 H 0.082 0.918 54 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges 18.370 5.693 14.516 24.095 hybrid contribution -0.681 0.408 0.485 0.930 sum 17.689 6.101 15.001 23.982 Atomic orbital electron populations 1.22411 0.93863 1.02664 1.01316 1.23033 0.91393 0.88621 0.87770 1.22496 1.01569 0.95310 1.01529 1.94986 1.71605 1.59189 1.23752 1.32008 0.56949 0.99449 0.84706 1.22977 0.91758 1.04905 1.01320 1.22730 0.94682 1.01271 0.82804 1.48414 1.41319 1.26240 1.17877 1.20980 0.83827 0.79090 0.85867 1.90698 1.67481 1.57522 1.25582 1.24753 0.89123 0.88841 1.01568 1.17458 0.81162 0.82886 0.84440 1.90948 1.44437 1.32874 1.86785 1.90876 1.68771 1.72709 1.20878 1.24133 1.00941 0.97554 0.89681 1.44116 1.19045 1.18194 1.18681 0.73944 0.73683 1.24477 0.96744 0.91669 1.03709 1.23370 0.95884 0.94386 0.92541 1.88651 1.60692 1.44424 1.29183 1.21905 0.84991 0.99599 0.93450 1.22869 0.98936 1.04747 0.94972 1.94972 1.70585 1.39504 1.41264 1.23095 0.92268 0.90561 0.85516 1.22423 0.97950 1.00956 0.98941 1.22518 0.99641 0.99600 0.99248 0.91960 0.92305 0.91583 0.92291 0.92265 0.92003 0.85378 0.86326 0.87015 0.89657 0.82520 0.83460 0.82516 0.84263 0.83948 0.91205 0.83925 0.85895 0.89311 0.86204 0.87464 0.92212 0.91754 0.91585 0.92283 0.91763 0.92223 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. 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 -0.15 -0.84 7.78 37.16 0.29 -0.55 16 2 C 0.15 1.08 1.57 -89.98 -0.14 0.94 16 3 C -0.15 -0.61 7.79 37.16 0.29 -0.32 16 4 O -0.56 -5.57 14.24 -59.50 -0.85 -6.42 16 5 C 0.29 0.09 6.43 -26.69 -0.17 -0.08 16 6 C -0.17 -0.19 5.38 -26.60 -0.14 -0.34 16 7 C 0.11 -0.17 5.31 -3.71 -0.02 -0.19 16 8 N -0.61 1.33 2.78 -173.02 -0.48 0.85 16 9 C 0.51 -0.54 4.69 -10.98 -0.05 -0.59 16 10 O -0.53 0.28 14.23 5.56 0.08 0.36 16 11 C 0.00 0.00 0.60 -92.88 -0.06 -0.06 16 12 C 0.51 4.82 6.03 36.00 0.22 5.04 16 13 O -0.64 -9.12 17.74 -20.22 -0.36 -9.48 16 14 O -0.62 -8.38 16.36 -26.62 -0.44 -8.81 16 15 C 0.00 0.00 4.79 -3.77 -0.02 -0.01 16 16 N -0.51 7.89 2.16 -113.64 -0.25 7.64 16 17 H 0.43 -6.47 6.79 -39.29 -0.27 -6.73 16 18 H 0.43 -8.72 8.80 -39.29 -0.35 -9.06 16 19 C -0.04 0.68 6.48 -3.77 -0.02 0.65 16 20 C 0.02 -0.17 6.53 37.19 0.24 0.07 16 21 O -0.31 1.11 7.13 -55.03 -0.39 0.72 16 22 C 0.12 -0.50 6.41 -3.93 -0.03 -0.52 16 23 C -0.18 0.17 6.06 -26.83 -0.16 0.01 16 24 O -0.53 -5.70 13.64 -59.50 -0.81 -6.51 16 25 C 0.15 1.10 1.56 -89.98 -0.14 0.96 16 26 C -0.15 -0.92 7.78 37.15 0.29 -0.63 16 27 C -0.15 -0.69 7.77 37.16 0.29 -0.41 16 28 H 0.06 0.34 8.14 -51.93 -0.42 -0.09 16 29 H 0.06 0.21 7.00 -51.93 -0.36 -0.15 16 30 H 0.07 0.46 6.60 -51.93 -0.34 0.12 16 31 H 0.06 0.20 6.62 -51.93 -0.34 -0.15 16 32 H 0.06 0.14 7.01 -51.93 -0.36 -0.22 16 33 H 0.06 0.23 8.14 -51.92 -0.42 -0.19 16 34 H 0.13 -0.50 8.14 -51.93 -0.42 -0.92 16 35 H 0.12 0.12 8.14 -51.93 -0.42 -0.31 16 36 H 0.11 0.62 8.14 -51.93 -0.42 0.20 16 37 H 0.09 -0.50 8.14 -51.93 -0.42 -0.92 16 38 H 0.16 0.28 3.50 -51.93 -0.18 0.10 16 39 H 0.15 -1.26 8.14 -51.93 -0.42 -1.68 16 40 H 0.16 -0.95 7.82 -51.93 -0.41 -1.36 16 41 H 0.14 -2.67 8.14 -51.93 -0.42 -3.09 16 42 H 0.14 -2.29 8.14 -51.93 -0.42 -2.71 16 43 H 0.07 -0.80 7.10 -51.93 -0.37 -1.17 16 44 H 0.14 -1.73 8.14 -51.93 -0.42 -2.16 16 45 H 0.12 -0.44 7.00 -51.93 -0.36 -0.81 16 46 H 0.09 -0.67 8.14 -51.93 -0.42 -1.10 16 47 H 0.12 -0.17 8.14 -51.93 -0.42 -0.59 16 48 H 0.11 0.23 8.14 -51.93 -0.42 -0.19 16 49 H 0.06 0.23 6.90 -51.93 -0.36 -0.13 16 50 H 0.06 0.40 8.14 -51.93 -0.42 -0.02 16 51 H 0.07 0.49 6.72 -51.93 -0.35 0.14 16 52 H 0.06 0.22 6.73 -51.93 -0.35 -0.13 16 53 H 0.06 0.30 8.14 -51.93 -0.42 -0.12 16 54 H 0.06 0.16 6.91 -51.93 -0.36 -0.20 16 LS Contribution 398.87 15.07 6.01 6.01 Total: 0.00 -37.38 398.87 -7.92 -45.30 By element: Atomic # 1 Polarization: -22.51 SS G_CDS: -11.10 Total: -33.62 kcal Atomic # 6 Polarization: 3.30 SS G_CDS: 0.66 Total: 3.97 kcal Atomic # 7 Polarization: 9.22 SS G_CDS: -0.73 Total: 8.49 kcal Atomic # 8 Polarization: -27.38 SS G_CDS: -2.77 Total: -30.15 kcal Total LS contribution 6.01 Total: 6.01 kcal Total: -37.38 -7.92 -45.30 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. REAL300008430919.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 38.863 kcal (2) G-P(sol) polarization free energy of solvation -37.381 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 1.483 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.922 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.302 kcal (6) G-S(sol) free energy of system = (1) + (5) -6.439 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.93 seconds