Wall clock time and date at job start Mon Jan 13 2020 19:04:35 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 1.52999 * 1 3 3 C 1.52997 * 110.44131 * 2 1 4 4 O 1.44320 * 110.39343 * 122.36632 * 2 1 3 5 Xx 1.43464 * 104.66289 * 142.48293 * 4 2 1 6 5 C 1.57007 * 127.55646 * 140.39014 * 5 4 2 7 6 C 1.52999 * 109.46935 * 179.97438 * 6 5 4 8 7 C 1.54058 * 113.56376 * 184.99593 * 7 6 5 9 8 C 1.52303 * 86.61091 * 221.05751 * 8 7 6 10 9 C 1.52304 * 88.63441 * 24.60308 * 9 8 7 11 10 C 1.53751 * 116.25524 * 143.40495 * 9 8 7 12 11 C 1.54588 * 102.74967 * 95.00151 * 11 9 8 13 12 N 1.47125 * 107.35760 * 20.84374 * 12 11 9 14 13 C 1.34777 * 125.59035 * 180.89777 * 13 12 11 15 14 O 1.21279 * 120.00162 * 180.02562 * 14 13 12 16 15 C 1.50696 * 120.00141 * 0.02929 * 14 13 12 17 16 C 1.53002 * 109.47300 * 179.97438 * 16 14 13 18 17 C 1.50706 * 109.46925 * 180.02562 * 17 16 14 19 18 N 1.32099 * 126.53537 * 269.68513 * 18 17 16 20 19 N 1.28942 * 107.64253 * 179.87348 * 19 18 17 21 20 N 1.28788 * 108.89085 * 0.39989 * 20 19 18 22 21 N 1.28944 * 108.89349 * 359.74961 * 21 20 19 23 22 C 1.47701 * 108.81788 * 1.16633 * 13 12 11 24 23 O 1.43476 * 104.88962 * 320.64463 * 5 4 2 25 24 C 1.43957 * 104.84385 * 39.30087 * 24 5 4 26 25 C 1.52991 * 110.53008 * 217.70277 * 25 24 5 27 26 C 1.52999 * 110.31358 * 95.38357 * 25 24 5 28 27 H 1.08994 * 109.46950 * 299.09135 * 1 2 3 29 28 H 1.09001 * 109.46967 * 59.09042 * 1 2 3 30 29 H 1.08999 * 109.47195 * 179.09574 * 1 2 3 31 30 H 1.09001 * 109.47229 * 180.90445 * 3 2 1 32 31 H 1.08992 * 109.47209 * 300.90653 * 3 2 1 33 32 H 1.08999 * 109.46688 * 60.91205 * 3 2 1 34 33 H 1.09000 * 109.46678 * 59.99712 * 6 5 4 35 34 H 1.08994 * 109.46793 * 299.99822 * 6 5 4 36 35 H 1.08999 * 112.81925 * 316.05146 * 7 6 5 37 36 H 1.09002 * 113.68870 * 106.63089 * 8 7 6 38 37 H 1.08997 * 113.77956 * 335.50606 * 8 7 6 39 38 H 1.08997 * 113.69068 * 89.82862 * 10 9 8 40 39 H 1.09003 * 113.68922 * 220.97028 * 10 9 8 41 40 H 1.08999 * 110.75394 * 336.68608 * 11 9 8 42 41 H 1.08998 * 110.75940 * 213.31437 * 11 9 8 43 42 H 1.09002 * 109.86727 * 261.40426 * 12 11 9 44 43 H 1.09003 * 109.87105 * 140.29003 * 12 11 9 45 44 H 1.09004 * 109.47043 * 59.99777 * 16 14 13 46 45 H 1.09004 * 109.47476 * 299.99851 * 16 14 13 47 46 H 1.09000 * 109.46497 * 60.00269 * 17 16 14 48 47 H 1.09000 * 109.47312 * 300.00049 * 17 16 14 49 48 H 1.09009 * 110.39710 * 96.00659 * 23 13 12 50 49 H 1.08996 * 110.40183 * 218.40621 * 23 13 12 51 50 H 1.09000 * 109.47107 * 175.40110 * 26 25 24 52 51 H 1.08997 * 109.47563 * 295.40562 * 26 25 24 53 52 H 1.09011 * 109.47252 * 55.40535 * 26 25 24 54 53 H 1.08996 * 109.47648 * 304.72372 * 27 25 24 55 54 H 1.09008 * 109.46863 * 64.72651 * 27 25 24 56 55 H 1.08997 * 109.46966 * 184.71959 * 27 25 24 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 2.0643 1.4336 0.0000 4 8 2.0329 -0.7242 1.1426 5 6 4.5598 -1.6305 1.3924 6 6 5.5066 -2.4250 0.4905 7 6 6.8381 -2.7964 1.1706 8 6 7.5066 -2.4509 -0.1535 9 6 6.3256 -1.5432 -0.4712 10 6 8.8826 -1.7708 -0.0637 11 6 9.8605 -2.9614 -0.1897 12 7 9.1265 -4.0670 -0.8248 13 6 9.6275 -5.2889 -1.0937 14 8 8.9292 -6.1277 -1.6227 15 6 11.0553 -5.6131 -0.7370 16 6 11.3684 -7.0541 -1.1452 17 6 12.7961 -7.3784 -0.7879 18 7 13.8564 -7.2139 -1.5584 19 7 14.8884 -7.6052 -0.8917 20 7 14.5050 -8.0165 0.2669 21 7 13.2250 -7.8869 0.3535 22 6 7.7524 -3.6161 -1.1253 23 8 2.8274 -1.8604 -0.6608 24 6 2.0674 -0.7738 -1.2212 25 6 0.9089 -1.3087 -2.0653 26 6 2.9709 0.1258 -2.0668 27 1 -0.3633 0.4996 0.8980 28 1 -0.3633 0.5279 -0.8817 29 1 -0.3633 -1.0275 -0.0162 30 1 3.1541 1.4152 -0.0162 31 1 1.6966 1.9584 -0.8817 32 1 1.7230 1.9485 0.8981 33 1 4.3906 -2.1826 2.3169 34 1 5.0044 -0.6625 1.6233 35 1 5.0171 -3.2672 0.0015 36 1 6.9143 -3.8504 1.4378 37 1 7.1148 -2.1305 1.9879 38 1 6.4549 -0.5184 -0.1232 39 1 5.9948 -1.6017 -1.5082 40 1 9.0044 -1.2709 0.8973 41 1 9.0209 -1.0686 -0.8858 42 1 10.2042 -3.2647 0.7992 43 1 10.7116 -2.6778 -0.8089 44 1 11.1954 -5.5018 0.3382 45 1 11.7248 -4.9325 -1.2631 46 1 11.2282 -7.1657 -2.2203 47 1 10.6990 -7.7345 -0.6188 48 1 7.6821 -3.2740 -2.1579 49 1 7.0399 -4.4202 -0.9413 50 1 0.2981 -0.4757 -2.4134 51 1 1.3050 -1.8522 -2.9231 52 1 0.2981 -1.9793 -1.4608 53 1 3.8126 0.4656 -1.4634 54 1 3.3419 -0.4353 -2.9247 55 1 2.4020 0.9878 -2.4150 There are 72 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 72 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 REAL300020218539.mol2 56 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 19:04:35 Heat of formation + Delta-G solvation = 128.801073 kcal Electronic energy + Delta-G solvation = -35247.500055 eV Core-core repulsion = 30556.412792 eV Total energy + Delta-G solvation = -4691.087263 eV No. of doubly occupied orbitals = 72 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 363.241 amu Computer time = 14.46 seconds Orbital eigenvalues (eV) -41.39973 -41.01235 -39.22176 -38.47328 -36.36617 -33.27923 -33.11580 -31.56828 -30.91276 -30.51210 -29.78426 -29.28763 -28.89237 -28.86233 -26.95671 -26.69829 -25.79017 -24.34638 -23.18840 -22.30052 -21.25260 -20.56182 -19.53478 -19.23940 -18.98434 -17.87558 -16.99827 -16.57076 -16.26347 -15.91326 -15.53535 -15.33913 -15.00532 -14.85044 -14.67675 -14.52977 -13.97538 -13.73749 -13.56751 -13.51498 -13.25192 -13.15945 -13.09605 -13.00885 -12.80479 -12.60632 -12.56726 -12.44155 -12.31391 -12.22620 -12.20782 -11.73597 -11.68680 -11.62668 -11.47114 -11.38874 -11.33331 -11.17391 -11.06412 -11.01020 -10.93940 -10.86398 -9.85852 -9.72912 -9.18056 -8.87902 -8.87550 -8.78240 -8.32080 -8.31312 -8.30871 -7.61289 -4.73589 -1.50674 2.74665 2.81780 3.36785 3.44895 3.56040 3.78242 3.87000 3.95912 4.23617 4.33633 4.36846 4.49213 4.57692 4.59927 4.68625 4.73459 4.76527 4.79004 4.83670 4.92150 4.93186 4.99969 5.03217 5.21628 5.23402 5.26295 5.28618 5.33601 5.34647 5.37452 5.43860 5.44308 5.45732 5.47096 5.50270 5.56495 5.59567 5.61604 5.68194 5.69755 5.71026 5.81164 5.89489 5.91771 6.08635 6.12966 6.17179 6.29688 6.34990 6.71347 6.72505 7.25970 7.40625 7.56535 8.04279 8.11994 8.25203 8.64000 11.39900 Molecular weight = 363.24amu Principal moments of inertia in cm(-1) A = 0.024649 B = 0.001619 C = 0.001596 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1135.674712 B =17295.530176 C =17542.647437 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 0.152 3.848 3 C -0.152 4.152 4 O -0.564 6.564 5 C 0.304 3.696 6 C -0.160 4.160 7 C -0.093 4.093 8 C -0.094 4.094 9 C -0.112 4.112 10 C -0.115 4.115 11 C 0.099 3.901 12 N -0.626 5.626 13 C 0.535 3.465 14 O -0.535 6.535 15 C -0.122 4.122 16 C 0.016 3.984 17 C 0.052 3.948 18 N -0.388 5.388 19 N -0.199 5.199 20 N -0.199 5.199 21 N -0.389 5.389 22 C 0.130 3.870 23 O -0.536 6.536 24 C 0.148 3.852 25 C -0.146 4.146 26 C -0.152 4.152 27 H 0.061 0.939 28 H 0.057 0.943 29 H 0.065 0.935 30 H 0.059 0.941 31 H 0.058 0.942 32 H 0.061 0.939 33 H 0.126 0.874 34 H 0.124 0.876 35 H 0.140 0.860 36 H 0.097 0.903 37 H 0.098 0.902 38 H 0.095 0.905 39 H 0.089 0.911 40 H 0.085 0.915 41 H 0.085 0.915 42 H 0.072 0.928 43 H 0.073 0.927 44 H 0.092 0.908 45 H 0.092 0.908 46 H 0.073 0.927 47 H 0.073 0.927 48 H 0.074 0.926 49 H 0.081 0.919 50 H 0.058 0.942 51 H 0.062 0.938 52 H 0.064 0.936 53 H 0.059 0.941 54 H 0.062 0.938 55 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -25.308 25.320 2.832 35.912 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 -0.502 6.502 5 C 0.264 3.736 6 C -0.178 4.178 7 C -0.130 4.130 8 C -0.095 4.095 9 C -0.150 4.150 10 C -0.153 4.153 11 C -0.024 4.024 12 N -0.363 5.363 13 C 0.325 3.675 14 O -0.411 6.411 15 C -0.163 4.163 16 C -0.025 4.025 17 C -0.230 4.230 18 N -0.253 5.253 19 N -0.191 5.191 20 N -0.191 5.191 21 N -0.254 5.254 22 C 0.007 3.993 23 O -0.473 6.473 24 C 0.089 3.911 25 C -0.203 4.203 26 C -0.209 4.209 27 H 0.080 0.920 28 H 0.076 0.924 29 H 0.084 0.916 30 H 0.078 0.922 31 H 0.077 0.923 32 H 0.080 0.920 33 H 0.144 0.856 34 H 0.142 0.858 35 H 0.158 0.842 36 H 0.115 0.885 37 H 0.117 0.883 38 H 0.113 0.887 39 H 0.108 0.892 40 H 0.104 0.896 41 H 0.103 0.897 42 H 0.091 0.909 43 H 0.091 0.909 44 H 0.110 0.890 45 H 0.110 0.890 46 H 0.092 0.908 47 H 0.092 0.908 48 H 0.092 0.908 49 H 0.100 0.900 50 H 0.077 0.923 51 H 0.081 0.919 52 H 0.083 0.917 53 H 0.078 0.922 54 H 0.081 0.919 55 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges -24.237 24.084 3.192 34.317 hybrid contribution -1.351 0.567 -0.544 1.563 sum -25.587 24.651 2.647 35.628 Atomic orbital electron populations 1.22409 0.94097 1.02579 1.01227 1.23013 0.91360 0.88632 0.87765 1.22501 1.01658 0.95290 1.01462 1.94978 1.72335 1.58933 1.23958 1.32337 0.53078 1.01351 0.86800 1.23965 0.91737 1.02143 0.99924 1.23085 0.88493 1.04140 0.97284 1.21909 0.94958 0.96953 0.95702 1.22903 0.92893 0.97575 1.01614 1.22473 0.92431 0.96906 1.03481 1.22095 0.95339 0.86397 0.98585 1.48621 1.12842 1.12561 1.62243 1.20744 0.89943 0.79481 0.77331 1.90699 1.61267 1.46459 1.42709 1.21616 0.91164 1.00124 1.03392 1.19051 0.89112 0.93072 1.01256 1.25220 0.96863 1.09030 0.91923 1.74614 0.96629 1.23629 1.30448 1.77932 1.22812 1.17036 1.01311 1.77929 1.04089 1.21466 1.15618 1.74611 1.05602 1.21224 1.23922 1.21771 0.84697 0.95132 0.97660 1.94930 1.70431 1.39606 1.42351 1.23029 0.92105 0.90541 0.85445 1.22421 0.98052 1.00893 0.98917 1.22513 0.99697 0.99522 0.99196 0.92011 0.92407 0.91627 0.92193 0.92345 0.92022 0.85605 0.85818 0.84217 0.88456 0.88329 0.88704 0.89187 0.89608 0.89666 0.90937 0.90882 0.88983 0.88952 0.90812 0.90832 0.90767 0.90029 0.92345 0.91883 0.91652 0.92154 0.91920 0.92404 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 117. 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 -1.43 7.79 37.16 0.29 -1.14 16 2 C 0.15 1.70 1.57 -89.97 -0.14 1.56 16 3 C -0.15 -1.26 7.79 37.16 0.29 -0.97 16 4 O -0.56 -8.11 14.24 -59.50 -0.85 -8.96 16 5 C 0.30 0.93 10.29 37.16 0.38 1.31 16 6 C -0.16 -0.54 3.58 -89.56 -0.32 -0.86 16 7 C -0.09 -0.24 6.96 -26.54 -0.18 -0.43 16 8 C -0.09 -0.42 0.92 -154.51 -0.14 -0.56 16 9 C -0.11 -0.37 7.00 -26.54 -0.19 -0.56 16 10 C -0.12 -0.49 6.34 -25.51 -0.16 -0.65 16 11 C 0.10 0.77 6.50 -2.87 -0.02 0.75 16 12 N -0.63 -6.98 3.34 -170.80 -0.57 -7.55 16 13 C 0.53 8.39 7.85 -10.99 -0.09 8.30 16 14 O -0.54 -10.25 16.26 5.56 0.09 -10.16 16 15 C -0.12 -2.11 4.87 -27.88 -0.14 -2.25 16 16 C 0.02 0.36 5.13 -27.88 -0.14 0.22 16 17 C 0.05 1.45 7.62 -156.72 -1.19 0.26 16 18 N -0.39 -11.78 12.43 32.44 0.40 -11.37 16 19 N -0.20 -6.36 13.47 60.35 0.81 -5.55 16 20 N -0.20 -6.36 13.47 60.35 0.81 -5.55 16 21 N -0.39 -11.75 12.43 32.44 0.40 -11.35 16 22 C 0.13 1.12 6.18 -3.02 -0.02 1.10 16 23 O -0.54 -7.35 13.60 -59.50 -0.81 -8.16 16 24 C 0.15 1.65 1.56 -89.98 -0.14 1.51 16 25 C -0.15 -1.44 7.78 37.15 0.29 -1.15 16 26 C -0.15 -1.26 7.77 37.16 0.29 -0.97 16 27 H 0.06 0.58 8.14 -51.93 -0.42 0.16 16 28 H 0.06 0.43 7.00 -51.93 -0.36 0.07 16 29 H 0.06 0.71 6.60 -51.93 -0.34 0.36 16 30 H 0.06 0.45 6.61 -51.93 -0.34 0.11 16 31 H 0.06 0.38 7.00 -51.93 -0.36 0.02 16 32 H 0.06 0.50 8.14 -51.93 -0.42 0.08 16 33 H 0.13 0.08 8.14 -51.93 -0.42 -0.35 16 34 H 0.12 -0.04 7.85 -51.93 -0.41 -0.45 16 35 H 0.14 0.82 8.08 -51.93 -0.42 0.40 16 36 H 0.10 0.40 8.13 -51.93 -0.42 -0.02 16 37 H 0.10 0.01 8.01 -51.93 -0.42 -0.40 16 38 H 0.09 0.14 7.90 -51.93 -0.41 -0.27 16 39 H 0.09 0.45 8.12 -51.93 -0.42 0.03 16 40 H 0.09 0.20 7.99 -51.93 -0.42 -0.21 16 41 H 0.08 0.33 8.14 -51.93 -0.42 -0.09 16 42 H 0.07 0.55 8.14 -51.93 -0.42 0.13 16 43 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 44 H 0.09 1.54 8.14 -51.93 -0.42 1.12 16 45 H 0.09 1.57 8.14 -51.93 -0.42 1.15 16 46 H 0.07 1.61 8.10 -51.93 -0.42 1.19 16 47 H 0.07 1.59 8.10 -51.93 -0.42 1.17 16 48 H 0.07 0.66 8.14 -51.92 -0.42 0.24 16 49 H 0.08 0.81 8.00 -51.93 -0.42 0.39 16 50 H 0.06 0.44 6.90 -51.93 -0.36 0.09 16 51 H 0.06 0.61 8.14 -51.93 -0.42 0.19 16 52 H 0.06 0.72 6.72 -51.92 -0.35 0.37 16 53 H 0.06 0.46 6.72 -51.93 -0.35 0.11 16 54 H 0.06 0.52 8.14 -51.92 -0.42 0.10 16 55 H 0.06 0.39 6.90 -51.93 -0.36 0.03 16 LS Contribution 431.03 15.07 6.50 6.50 Total: -1.00 -44.64 431.03 -6.19 -50.83 By element: Atomic # 1 Polarization: 17.51 SS G_CDS: -11.65 Total: 5.86 kcal Atomic # 6 Polarization: 6.80 SS G_CDS: -1.33 Total: 5.46 kcal Atomic # 7 Polarization: -43.23 SS G_CDS: 1.86 Total: -41.36 kcal Atomic # 8 Polarization: -25.71 SS G_CDS: -1.57 Total: -27.28 kcal Total LS contribution 6.50 Total: 6.50 kcal Total: -44.64 -6.19 -50.83 kcal The number of atoms in the molecule is 55 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. REAL300020218539.mol2 56 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 179.629 kcal (2) G-P(sol) polarization free energy of solvation -44.638 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 134.992 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.190 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.828 kcal (6) G-S(sol) free energy of system = (1) + (5) 128.801 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.46 seconds