Wall clock time and date at job start Mon Jan 13 2020 20:51:40 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 1.53002 * 1 3 3 C 1.52997 * 110.43584 * 2 1 4 4 O 1.44313 * 110.39328 * 122.36404 * 2 1 3 5 Xx 1.43478 * 104.66083 * 142.48253 * 4 2 1 6 5 C 1.56996 * 127.55558 * 140.38800 * 5 4 2 7 6 C 1.52997 * 109.47250 * 180.02562 * 6 5 4 8 7 C 1.55157 * 111.00433 * 287.19811 * 7 6 5 9 8 C 1.54329 * 102.94187 * 206.42167 * 8 7 6 10 9 N 1.47014 * 107.27169 * 22.19311 * 9 8 7 11 10 C 1.34774 * 125.64864 * 181.02311 * 10 9 8 12 11 O 1.21284 * 120.00031 * 180.02562 * 11 10 9 13 12 C 1.50692 * 120.00112 * 0.04062 * 11 10 9 14 13 C 1.50703 * 109.50936 * 84.99972 * 13 11 10 15 14 O 1.21924 * 119.99953 * 60.00359 * 14 13 11 16 15 O 1.21927 * 120.00234 * 240.00066 * 14 13 11 17 16 C 1.53073 * 109.51286 * 205.09182 * 13 11 10 18 17 N 1.46938 * 109.37486 * 62.28571 * 17 13 11 19 18 H 1.00902 * 109.47568 * 180.02562 * 18 17 13 20 19 H 1.00890 * 109.48185 * 300.03937 * 18 17 13 21 20 C 1.46936 * 109.42520 * 60.02827 * 18 17 13 22 21 C 1.53074 * 109.37775 * 299.97414 * 21 18 17 23 22 O 1.43036 * 109.50918 * 324.90968 * 13 11 10 24 23 C 1.47422 * 108.70379 * 1.06063 * 10 9 8 25 24 O 1.43471 * 104.88896 * 320.65339 * 5 4 2 26 25 C 1.43966 * 104.84907 * 39.29318 * 25 5 4 27 26 C 1.52998 * 110.53070 * 217.70653 * 26 25 5 28 27 C 1.52997 * 110.31375 * 95.38822 * 26 25 5 29 28 H 1.09001 * 109.46873 * 299.08615 * 1 2 3 30 29 H 1.08997 * 109.47410 * 59.09227 * 1 2 3 31 30 H 1.09005 * 109.46949 * 179.08954 * 1 2 3 32 31 H 1.09012 * 109.47011 * 180.90449 * 3 2 1 33 32 H 1.08998 * 109.47939 * 300.91081 * 3 2 1 34 33 H 1.09002 * 109.47017 * 60.91697 * 3 2 1 35 34 H 1.09002 * 109.47250 * 300.00330 * 6 5 4 36 35 H 1.09001 * 109.47152 * 60.00394 * 6 5 4 37 36 H 1.09003 * 110.88878 * 51.11934 * 7 6 5 38 37 H 1.09000 * 110.71958 * 324.78627 * 8 7 6 39 38 H 1.09007 * 110.72179 * 88.05881 * 8 7 6 40 39 H 1.09003 * 109.88103 * 262.77286 * 9 8 7 41 40 H 1.09000 * 110.00690 * 141.68411 * 9 8 7 42 41 H 1.08999 * 109.48956 * 182.25980 * 17 13 11 43 42 H 1.09004 * 109.48711 * 302.30255 * 17 13 11 44 43 H 1.09002 * 109.49173 * 59.94727 * 21 18 17 45 44 H 1.09005 * 109.48780 * 179.97438 * 21 18 17 46 45 H 1.09003 * 109.50421 * 177.57482 * 22 21 18 47 46 H 1.08999 * 109.50694 * 297.66697 * 22 21 18 48 47 H 1.09003 * 110.36595 * 217.03747 * 24 10 9 49 48 H 1.08999 * 110.46498 * 94.75554 * 24 10 9 50 49 H 1.08996 * 109.47307 * 175.40628 * 27 26 25 51 50 H 1.08996 * 109.47021 * 295.40511 * 27 26 25 52 51 H 1.09003 * 109.47080 * 55.40222 * 27 26 25 53 52 H 1.08998 * 109.47145 * 304.72726 * 28 26 25 54 53 H 1.09003 * 109.46952 * 64.72223 * 28 26 25 55 54 H 1.08994 * 109.47061 * 184.72173 * 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 2.0642 1.4337 0.0000 4 8 2.0329 -0.7241 1.1426 5 6 4.5599 -1.6304 1.3922 6 6 5.5071 -2.4238 0.4899 7 6 5.0723 -3.9103 0.3975 8 6 6.3966 -4.6391 0.0862 9 7 7.4911 -3.7669 0.5367 10 6 8.8069 -4.0359 0.4241 11 8 9.6257 -3.2400 0.8328 12 6 9.2608 -5.3255 -0.2099 13 6 9.3148 -5.1587 -1.7067 14 8 10.0443 -4.3157 -2.2003 15 8 8.6289 -5.8668 -2.4242 16 6 10.6518 -5.6910 0.3141 17 7 10.5841 -5.9087 1.7657 18 1 11.5005 -6.1493 2.1129 19 1 10.2639 -5.0655 2.2179 20 6 9.6480 -7.0043 2.0525 21 6 8.2588 -6.6364 1.5252 22 8 8.3417 -6.3701 0.1215 23 6 6.9109 -2.5498 1.1327 24 8 2.8275 -1.8602 -0.6609 25 6 2.0674 -0.7736 -1.2213 26 6 0.9089 -1.3085 -2.0655 27 6 2.9708 0.1261 -2.0669 28 1 -0.3633 0.4996 0.8981 29 1 -0.3634 0.5278 -0.8817 30 1 -0.3633 -1.0276 -0.0163 31 1 3.1541 1.4153 -0.0162 32 1 1.6965 1.9586 -0.8816 33 1 1.7230 1.9485 0.8981 34 1 5.0044 -0.6624 1.6232 35 1 4.3907 -2.1825 2.3167 36 1 5.5699 -1.9723 -0.5003 37 1 4.6586 -4.2508 1.3467 38 1 4.3546 -4.0528 -0.4105 39 1 6.4799 -4.8146 -0.9863 40 1 6.4347 -5.5881 0.6211 41 1 10.9966 -6.6022 -0.1745 42 1 11.3461 -4.8784 0.1001 43 1 9.9931 -7.9151 1.5632 44 1 9.5973 -7.1669 3.1291 45 1 7.5725 -7.4654 1.6983 46 1 7.8959 -5.7490 2.0437 47 1 7.5199 -1.6798 0.8871 48 1 6.8247 -2.6587 2.2138 49 1 0.2981 -0.4756 -2.4136 50 1 1.3050 -1.8520 -2.9232 51 1 0.2982 -1.9792 -1.4610 52 1 3.8125 0.4658 -1.4635 53 1 3.3418 -0.4349 -2.9247 54 1 2.4018 0.9881 -2.4150 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 REAL300008423003.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 20:51:40 Heat of formation + Delta-G solvation = 4.739750 kcal Electronic energy + Delta-G solvation = -37740.148131 eV Core-core repulsion = 32837.784102 eV Total energy + Delta-G solvation = -4902.364029 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 = 5.35 seconds Orbital eigenvalues (eV) -43.72596 -41.10543 -39.26336 -39.06916 -38.86444 -38.04354 -34.20524 -34.20255 -33.74398 -33.48567 -31.55735 -30.98466 -29.92888 -29.80503 -29.45757 -28.05566 -26.66043 -26.30430 -24.82105 -24.16099 -22.87140 -21.83234 -21.71896 -21.27001 -19.58559 -19.44029 -19.08775 -18.44861 -18.24495 -17.86319 -17.23197 -17.03559 -16.74138 -16.47948 -16.14746 -16.09294 -15.25261 -15.23503 -15.17098 -15.13216 -14.94453 -14.74081 -14.55183 -14.39567 -14.37402 -14.11737 -14.09761 -13.75872 -13.65981 -13.57154 -13.36776 -13.13482 -12.93624 -12.83876 -12.76092 -12.72605 -12.51126 -12.16791 -12.12533 -12.06524 -12.01805 -11.73933 -11.58537 -11.03160 -10.11000 -9.84442 -9.53628 -9.53150 -9.38917 -9.19428 -8.95236 -5.35420 -2.16404 -0.13758 0.89281 1.36051 1.70698 1.86489 1.94066 2.14546 2.31579 2.66752 2.79494 2.86228 2.89054 3.02160 3.07599 3.12905 3.38807 3.39456 3.48297 3.57915 3.67781 3.73759 3.74944 3.90046 3.96750 4.02089 4.11005 4.13415 4.16039 4.22330 4.24976 4.36982 4.47459 4.53610 4.58955 4.72841 4.74884 4.75220 4.81463 4.93751 4.97457 4.99005 5.01697 5.09726 5.20224 5.22219 5.26947 5.29795 5.37576 5.55875 5.75069 5.96409 6.05889 6.55478 6.59807 8.54518 8.89413 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.153 3.847 3 C -0.154 4.154 4 O -0.543 6.543 5 C 0.278 3.722 6 C -0.154 4.154 7 C -0.122 4.122 8 C 0.092 3.908 9 N -0.601 5.601 10 C 0.520 3.480 11 O -0.538 6.538 12 C 0.014 3.986 13 C 0.517 3.483 14 O -0.645 6.645 15 O -0.624 6.624 16 C -0.002 4.002 17 N -0.507 5.507 18 H 0.430 0.570 19 H 0.425 0.575 20 C -0.043 4.043 21 C 0.012 3.988 22 O -0.308 6.308 23 C 0.126 3.874 24 O -0.519 6.519 25 C 0.150 3.850 26 C -0.146 4.146 27 C -0.155 4.155 28 H 0.065 0.935 29 H 0.061 0.939 30 H 0.067 0.933 31 H 0.061 0.939 32 H 0.062 0.938 33 H 0.065 0.935 34 H 0.124 0.876 35 H 0.125 0.875 36 H 0.129 0.871 37 H 0.082 0.918 38 H 0.108 0.892 39 H 0.093 0.907 40 H 0.086 0.914 41 H 0.147 0.853 42 H 0.157 0.843 43 H 0.142 0.858 44 H 0.139 0.861 45 H 0.142 0.858 46 H 0.071 0.929 47 H 0.099 0.901 48 H 0.080 0.920 49 H 0.062 0.938 50 H 0.067 0.933 51 H 0.067 0.933 52 H 0.060 0.940 53 H 0.067 0.933 54 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.666 -5.196 18.252 20.114 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 0.093 3.907 3 C -0.211 4.211 4 O -0.480 6.480 5 C 0.236 3.764 6 C -0.172 4.172 7 C -0.159 4.159 8 C -0.030 4.030 9 N -0.334 5.334 10 C 0.309 3.691 11 O -0.416 6.416 12 C -0.033 4.033 13 C 0.343 3.657 14 O -0.558 6.558 15 O -0.534 6.534 16 C -0.125 4.125 17 N 0.001 4.999 18 H 0.263 0.737 19 H 0.258 0.742 20 C -0.166 4.166 21 C -0.066 4.066 22 O -0.225 6.225 23 C 0.003 3.997 24 O -0.455 6.455 25 C 0.089 3.911 26 C -0.203 4.203 27 C -0.212 4.212 28 H 0.084 0.916 29 H 0.080 0.920 30 H 0.086 0.914 31 H 0.080 0.920 32 H 0.080 0.920 33 H 0.084 0.916 34 H 0.142 0.858 35 H 0.142 0.858 36 H 0.147 0.853 37 H 0.100 0.900 38 H 0.126 0.874 39 H 0.112 0.888 40 H 0.104 0.896 41 H 0.165 0.835 42 H 0.175 0.825 43 H 0.160 0.840 44 H 0.157 0.843 45 H 0.160 0.840 46 H 0.089 0.911 47 H 0.117 0.883 48 H 0.098 0.902 49 H 0.081 0.919 50 H 0.086 0.914 51 H 0.086 0.914 52 H 0.079 0.921 53 H 0.086 0.914 54 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 7.231 -5.477 18.030 20.184 hybrid contribution -0.219 0.607 0.443 0.783 sum 7.012 -4.870 18.473 20.350 Atomic orbital electron populations 1.22427 0.93242 1.02902 1.01743 1.23220 0.91703 0.88725 0.87083 1.22527 1.01844 0.94784 1.01947 1.94979 1.71396 1.58571 1.23020 1.31814 0.57739 1.01398 0.85410 1.23334 0.91450 0.98736 1.03728 1.22851 0.97066 0.91230 1.04800 1.22544 0.84050 0.93217 1.03170 1.48369 1.05472 1.20189 1.59388 1.20639 0.81134 0.89156 0.78208 1.90726 1.51657 1.49506 1.49753 1.24647 0.85493 0.84030 1.09138 1.17400 0.83071 0.83694 0.81488 1.90920 1.49411 1.43080 1.72358 1.90861 1.51051 1.52966 1.58501 1.24202 1.02957 1.10176 0.75133 1.44112 1.19002 1.18541 1.18275 0.73743 0.74185 1.24489 0.93325 0.91489 1.07281 1.23413 0.93671 1.04184 0.85301 1.88739 1.61003 1.53398 1.19341 1.22127 0.90126 0.90155 0.97256 1.94915 1.70653 1.39301 1.40582 1.23240 0.92392 0.90367 0.85068 1.22435 0.97772 1.01174 0.98895 1.22546 0.99646 0.99738 0.99294 0.91606 0.91996 0.91388 0.92003 0.91953 0.91623 0.85833 0.85757 0.85267 0.89968 0.87391 0.88841 0.89638 0.83513 0.82483 0.83983 0.84324 0.84026 0.91065 0.88294 0.90220 0.91942 0.91442 0.91402 0.92062 0.91448 0.91934 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 -0.15 -0.54 7.79 37.16 0.29 -0.25 16 2 C 0.15 0.76 1.57 -89.98 -0.14 0.62 16 3 C -0.15 -0.39 7.79 37.16 0.29 -0.10 16 4 O -0.54 -4.10 14.24 -59.50 -0.85 -4.94 16 5 C 0.28 -1.08 9.89 37.16 0.37 -0.71 16 6 C -0.15 0.44 2.94 -88.47 -0.26 0.18 16 7 C -0.12 0.24 6.41 -24.89 -0.16 0.08 16 8 C 0.09 -0.05 5.38 -3.07 -0.02 -0.07 16 9 N -0.60 0.54 2.88 -170.53 -0.49 0.05 16 10 C 0.52 0.31 4.84 -10.99 -0.05 0.26 16 11 O -0.54 -0.79 15.47 5.55 0.09 -0.71 16 12 C 0.01 0.01 0.72 -92.89 -0.07 -0.05 16 13 C 0.52 5.88 6.79 36.01 0.24 6.13 16 14 O -0.64 -10.16 17.74 -20.23 -0.36 -10.52 16 15 O -0.62 -9.93 17.40 -26.62 -0.46 -10.40 16 16 C 0.00 0.01 4.82 -3.77 -0.02 0.00 16 17 N -0.51 7.43 2.16 -113.63 -0.25 7.19 16 18 H 0.43 -8.42 8.80 -39.29 -0.35 -8.76 16 19 H 0.43 -6.13 7.03 -39.30 -0.28 -6.41 16 20 C -0.04 0.63 6.48 -3.77 -0.02 0.60 16 21 C 0.01 -0.11 5.19 37.20 0.19 0.08 16 22 O -0.31 0.45 7.56 -55.04 -0.42 0.04 16 23 C 0.13 -0.48 6.38 -2.53 -0.02 -0.50 16 24 O -0.52 -3.57 13.49 -59.50 -0.80 -4.37 16 25 C 0.15 0.75 1.56 -89.98 -0.14 0.61 16 26 C -0.15 -0.57 7.78 37.16 0.29 -0.28 16 27 C -0.15 -0.47 7.77 37.16 0.29 -0.18 16 28 H 0.07 0.23 8.14 -51.93 -0.42 -0.19 16 29 H 0.06 0.11 7.00 -51.93 -0.36 -0.26 16 30 H 0.07 0.31 6.61 -51.93 -0.34 -0.04 16 31 H 0.06 0.13 6.61 -51.92 -0.34 -0.21 16 32 H 0.06 0.07 7.00 -51.93 -0.36 -0.29 16 33 H 0.06 0.16 8.14 -51.93 -0.42 -0.26 16 34 H 0.12 -0.85 8.14 -51.93 -0.42 -1.28 16 35 H 0.12 -0.88 7.97 -51.93 -0.41 -1.29 16 36 H 0.13 -0.03 8.14 -51.93 -0.42 -0.46 16 37 H 0.08 -0.35 7.92 -51.93 -0.41 -0.76 16 38 H 0.11 0.11 7.99 -51.93 -0.41 -0.30 16 39 H 0.09 0.41 8.14 -51.93 -0.42 -0.01 16 40 H 0.09 -0.24 5.07 -51.93 -0.26 -0.50 16 41 H 0.15 -1.09 8.14 -51.93 -0.42 -1.51 16 42 H 0.16 -0.79 7.78 -51.93 -0.40 -1.20 16 43 H 0.14 -2.13 8.14 -51.93 -0.42 -2.55 16 44 H 0.14 -2.53 8.14 -51.93 -0.42 -2.96 16 45 H 0.14 -1.49 8.14 -51.93 -0.42 -1.91 16 46 H 0.07 -0.70 6.35 -51.93 -0.33 -1.03 16 47 H 0.10 -0.28 8.04 -51.93 -0.42 -0.69 16 48 H 0.08 -0.59 8.03 -51.93 -0.42 -1.00 16 49 H 0.06 0.12 6.90 -51.93 -0.36 -0.24 16 50 H 0.07 0.27 8.14 -51.93 -0.42 -0.16 16 51 H 0.07 0.32 6.72 -51.93 -0.35 -0.03 16 52 H 0.06 0.16 6.72 -51.93 -0.35 -0.19 16 53 H 0.07 0.24 8.14 -51.93 -0.42 -0.19 16 54 H 0.06 0.10 6.90 -51.93 -0.36 -0.26 16 LS Contribution 404.03 15.07 6.09 6.09 Total: 0.00 -38.53 404.03 -7.56 -46.08 By element: Atomic # 1 Polarization: -23.76 SS G_CDS: -11.17 Total: -34.93 kcal Atomic # 6 Polarization: 5.36 SS G_CDS: 1.07 Total: 6.42 kcal Atomic # 7 Polarization: 7.97 SS G_CDS: -0.74 Total: 7.23 kcal Atomic # 8 Polarization: -28.09 SS G_CDS: -2.80 Total: -30.90 kcal Total LS contribution 6.09 Total: 6.09 kcal Total: -38.53 -7.56 -46.08 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. REAL300008423003.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 50.825 kcal (2) G-P(sol) polarization free energy of solvation -38.528 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.297 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.557 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.085 kcal (6) G-S(sol) free energy of system = (1) + (5) 4.740 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.36 seconds