Wall clock time and date at job start Mon Jan 13 2020 20:49:20 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 1.53004 * 110.43850 * 2 1 4 4 O 1.44316 * 110.39098 * 122.35420 * 2 1 3 5 Xx 1.43475 * 104.66146 * 142.48262 * 4 2 1 6 5 C 1.56997 * 127.55340 * 140.39260 * 5 4 2 7 6 C 1.52999 * 109.47122 * 180.02562 * 6 5 4 8 7 C 1.53037 * 109.46113 * 174.99984 * 7 6 5 9 8 C 1.53197 * 109.31401 * 181.37194 * 8 7 6 10 9 N 1.46927 * 108.77257 * 305.36222 * 9 8 7 11 10 C 1.34773 * 120.63413 * 233.58683 * 10 9 8 12 11 O 1.21535 * 119.99590 * 7.76780 * 11 10 9 13 12 C 1.48033 * 120.00356 * 187.77063 * 11 10 9 14 13 C 1.39397 * 119.59653 * 189.69042 * 13 11 10 15 14 C 1.38346 * 119.18360 * 179.76303 * 14 13 11 16 15 C 1.39689 * 118.38546 * 0.46365 * 15 14 13 17 16 C 1.48360 * 120.43924 * 179.80120 * 16 15 14 18 17 N 1.32904 * 126.66828 * 179.71871 * 17 16 15 19 18 N 1.28933 * 107.54270 * 179.97438 * 18 17 16 20 19 N 1.28733 * 109.12161 * 359.97438 * 19 18 17 21 20 N 1.28926 * 109.12478 * 359.97438 * 20 19 18 22 21 C 1.39716 * 119.12400 * 359.51655 * 16 15 14 23 22 N 1.31315 * 120.73559 * 0.25975 * 22 16 15 24 23 C 1.46926 * 118.73876 * 53.86121 * 10 9 8 25 24 C 1.53045 * 109.44613 * 295.06047 * 7 6 5 26 25 O 1.43471 * 104.88963 * 320.65599 * 5 4 2 27 26 C 1.43958 * 104.84660 * 39.29395 * 26 5 4 28 27 C 1.52997 * 110.52867 * 217.70860 * 27 26 5 29 28 C 1.52998 * 110.31830 * 95.38685 * 27 26 5 30 29 H 1.08998 * 109.47446 * 299.09713 * 1 2 3 31 30 H 1.09001 * 109.47321 * 59.09632 * 1 2 3 32 31 H 1.09000 * 109.47221 * 179.09321 * 1 2 3 33 32 H 1.09000 * 109.47080 * 180.90340 * 3 2 1 34 33 H 1.08996 * 109.46954 * 300.90340 * 3 2 1 35 34 H 1.08998 * 109.47010 * 60.90005 * 3 2 1 36 35 H 1.08991 * 109.47459 * 59.99937 * 6 5 4 37 36 H 1.09008 * 109.47086 * 300.00146 * 6 5 4 38 37 H 1.09004 * 109.46379 * 55.02481 * 7 6 5 39 38 H 1.09000 * 109.50155 * 61.41793 * 8 7 6 40 39 H 1.09001 * 109.49524 * 301.31944 * 8 7 6 41 40 H 1.09000 * 109.58707 * 185.57951 * 9 8 7 42 41 H 1.08997 * 109.58373 * 65.14643 * 9 8 7 43 42 H 1.08005 * 120.40973 * 0.02660 * 14 13 11 44 43 H 1.07998 * 120.80928 * 180.25502 * 15 14 13 45 44 H 1.07996 * 119.63003 * 180.27488 * 22 16 15 46 45 H 1.09001 * 109.58861 * 65.92420 * 24 10 9 47 46 H 1.08998 * 109.59172 * 186.35362 * 24 10 9 48 47 H 1.08997 * 109.49184 * 298.56974 * 25 7 6 49 48 H 1.08997 * 109.49555 * 58.66979 * 25 7 6 50 49 H 1.09005 * 109.47351 * 175.40302 * 28 27 26 51 50 H 1.09007 * 109.46818 * 295.40091 * 28 27 26 52 51 H 1.08998 * 109.47459 * 55.40522 * 28 27 26 53 52 H 1.08997 * 109.47251 * 304.72338 * 29 27 26 54 53 H 1.09005 * 109.46891 * 64.72052 * 29 27 26 55 54 H 1.08994 * 109.47219 * 184.72115 * 29 27 26 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 1.4337 0.0000 4 8 2.0328 -0.7239 1.1427 5 6 4.5597 -1.6303 1.3927 6 6 5.5070 -2.4238 0.4906 7 6 6.8802 -2.5265 1.1582 8 6 7.8355 -3.2919 0.2370 9 7 7.2303 -4.5875 -0.1004 10 6 7.9066 -5.7353 0.1032 11 8 8.9664 -5.7187 0.6979 12 6 7.3588 -7.0161 -0.3974 13 6 7.9530 -8.2167 -0.0119 14 6 7.4310 -9.4090 -0.4809 15 6 6.3274 -9.3600 -1.3359 16 6 5.7338 -10.6107 -1.8693 17 7 4.6868 -10.7086 -2.6821 18 7 4.4888 -11.9618 -2.9115 19 7 5.3702 -12.6514 -2.2752 20 7 6.1469 -11.8508 -1.6288 21 6 5.7863 -8.1180 -1.6774 22 7 6.3067 -7.0074 -1.2083 23 6 5.8760 -4.6077 -0.6699 24 6 4.9405 -3.8278 0.2666 25 8 2.8275 -1.8603 -0.6605 26 6 2.0675 -0.7738 -1.2211 27 6 0.9090 -1.3088 -2.0652 28 6 2.9710 0.1258 -2.0667 29 1 -0.3634 0.4997 0.8979 30 1 -0.3634 0.5278 -0.8818 31 1 -0.3634 -1.0275 -0.0163 32 1 3.1540 1.4154 -0.0162 33 1 1.6966 1.9584 -0.8817 34 1 1.7228 1.9487 0.8979 35 1 4.3905 -2.1822 2.3172 36 1 5.0043 -0.6622 1.6237 37 1 5.6065 -1.9152 -0.4683 38 1 6.7855 -3.0569 2.1057 39 1 7.2727 -1.5257 1.3386 40 1 8.7845 -3.4540 0.7481 41 1 8.0023 -2.7180 -0.6745 42 1 8.8078 -8.2164 0.6483 43 1 7.8681 -10.3544 -0.1957 44 1 4.9304 -8.0708 -2.3342 45 1 5.8862 -4.1389 -1.6539 46 1 5.5316 -5.6381 -0.7573 47 1 4.8641 -4.3459 1.2225 48 1 3.9525 -3.7533 -0.1875 49 1 0.2982 -0.4758 -2.4134 50 1 1.3052 -1.8523 -2.9230 51 1 0.2982 -1.9793 -1.4607 52 1 3.8126 0.4657 -1.4633 53 1 3.3421 -0.4352 -2.9245 54 1 2.4020 0.9878 -2.4150 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 REAL300019958711.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 20:49:20 Heat of formation + Delta-G solvation = 162.681544 kcal Electronic energy + Delta-G solvation = -38438.588406 eV Core-core repulsion = 33454.403597 eV Total energy + Delta-G solvation = -4984.184809 eV No. of doubly occupied orbitals = 75 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 386.220 amu Computer time = 13.74 seconds Orbital eigenvalues (eV) -41.35680 -40.82037 -39.28693 -38.40580 -37.88451 -34.43659 -33.05242 -32.94531 -31.74246 -31.35951 -30.86615 -30.83863 -29.21653 -29.09535 -28.79028 -28.18042 -25.71164 -24.97509 -23.88924 -23.23947 -23.08741 -22.22454 -21.21381 -20.63485 -20.26590 -19.74787 -17.81571 -17.50222 -16.75594 -15.94832 -15.85101 -15.66500 -15.50329 -15.43943 -15.31184 -14.85979 -14.60210 -14.50288 -14.37311 -14.26536 -13.94547 -13.79864 -13.47384 -13.31245 -13.14713 -13.07559 -12.81771 -12.72884 -12.59409 -12.51550 -12.40786 -12.22956 -12.14592 -11.89943 -11.73003 -11.60943 -11.54237 -11.39407 -11.21788 -11.09480 -10.99438 -10.96269 -10.53211 -10.25397 -9.89440 -9.32522 -9.28650 -9.11269 -8.87297 -8.84227 -8.80840 -8.68585 -8.68086 -8.23987 -7.56919 -4.66060 -1.43102 0.76249 1.46272 2.69133 2.77342 3.53958 3.79209 3.82102 3.93837 4.10490 4.19459 4.24895 4.38315 4.52779 4.55474 4.56566 4.73820 4.76057 4.86222 4.87259 4.89791 4.94768 5.00241 5.06047 5.09250 5.18584 5.20321 5.29928 5.31040 5.32813 5.33172 5.38751 5.42179 5.45419 5.51242 5.51850 5.55373 5.58473 5.77834 5.77956 5.78974 5.89154 5.95963 5.99203 6.02540 6.16819 6.16914 6.24419 6.38492 6.39805 6.52939 6.82496 6.94808 7.14397 7.20283 7.34878 7.60225 7.63232 7.81471 8.11630 8.22688 11.00048 Molecular weight = 386.22amu Principal moments of inertia in cm(-1) A = 0.009290 B = 0.002090 C = 0.001777 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3013.384356 B =13391.309876 C =15751.170475 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 -0.563 6.563 5 C 0.297 3.703 6 C -0.138 4.138 7 C -0.115 4.115 8 C 0.117 3.883 9 N -0.600 5.600 10 C 0.584 3.416 11 O -0.542 6.542 12 C 0.042 3.958 13 C -0.102 4.102 14 C -0.072 4.072 15 C 0.034 3.966 16 C 0.071 3.929 17 N -0.360 5.360 18 N -0.182 5.182 19 N -0.183 5.183 20 N -0.362 5.362 21 C 0.107 3.893 22 N -0.447 5.447 23 C 0.071 3.929 24 C -0.134 4.134 25 O -0.526 6.526 26 C 0.147 3.853 27 C -0.145 4.145 28 C -0.152 4.152 29 H 0.061 0.939 30 H 0.057 0.943 31 H 0.066 0.934 32 H 0.058 0.942 33 H 0.058 0.942 34 H 0.061 0.939 35 H 0.125 0.875 36 H 0.121 0.879 37 H 0.115 0.885 38 H 0.081 0.919 39 H 0.087 0.913 40 H 0.103 0.897 41 H 0.074 0.926 42 H 0.145 0.855 43 H 0.149 0.851 44 H 0.172 0.828 45 H 0.067 0.933 46 H 0.160 0.840 47 H 0.065 0.935 48 H 0.109 0.891 49 H 0.057 0.943 50 H 0.064 0.936 51 H 0.066 0.934 52 H 0.058 0.942 53 H 0.063 0.937 54 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.817 30.197 7.383 31.139 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 -0.209 4.209 4 O -0.500 6.500 5 C 0.257 3.743 6 C -0.156 4.156 7 C -0.154 4.154 8 C -0.006 4.006 9 N -0.333 5.333 10 C 0.372 3.628 11 O -0.419 6.419 12 C -0.095 4.095 13 C -0.123 4.123 14 C -0.100 4.100 15 C 0.028 3.972 16 C -0.206 4.206 17 N -0.226 5.226 18 N -0.173 5.173 19 N -0.174 5.174 20 N -0.228 5.228 21 C -0.054 4.054 22 N -0.159 5.159 23 C -0.051 4.051 24 C -0.172 4.172 25 O -0.463 6.463 26 C 0.087 3.913 27 C -0.203 4.203 28 C -0.210 4.210 29 H 0.080 0.920 30 H 0.076 0.924 31 H 0.085 0.915 32 H 0.077 0.923 33 H 0.076 0.924 34 H 0.080 0.920 35 H 0.143 0.857 36 H 0.139 0.861 37 H 0.133 0.867 38 H 0.100 0.900 39 H 0.105 0.895 40 H 0.121 0.879 41 H 0.092 0.908 42 H 0.163 0.837 43 H 0.166 0.834 44 H 0.189 0.811 45 H 0.085 0.915 46 H 0.176 0.824 47 H 0.084 0.916 48 H 0.127 0.873 49 H 0.076 0.924 50 H 0.083 0.917 51 H 0.085 0.915 52 H 0.077 0.923 53 H 0.082 0.918 54 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges 1.909 29.593 7.465 30.580 hybrid contribution -0.011 0.336 0.062 0.342 sum 1.898 29.929 7.527 30.919 Atomic orbital electron populations 1.22408 0.94005 1.02706 1.01185 1.23015 0.91405 0.88554 0.87720 1.22503 1.01600 0.95355 1.01439 1.94989 1.72174 1.58969 1.23906 1.32285 0.54286 1.01361 0.86366 1.22348 0.91749 0.99296 1.02181 1.22109 0.90869 1.02111 1.00264 1.21530 0.96552 0.83707 0.98786 1.47972 1.17513 1.04904 1.62864 1.17941 0.83606 0.82927 0.78288 1.90745 1.22922 1.86368 1.41855 1.20795 0.95731 0.93277 0.99727 1.21888 0.99946 0.91198 0.99267 1.21686 0.94504 0.98912 0.94896 1.18838 0.93315 0.91486 0.93540 1.23523 0.99150 0.92476 1.05472 1.74911 1.16404 1.14421 1.16897 1.77990 1.21394 0.96364 1.21577 1.77987 1.03221 1.26373 1.09838 1.74905 1.25661 0.99247 1.22987 1.23002 0.99167 0.86084 0.97189 1.67293 1.09147 1.29795 1.09630 1.23243 0.79179 1.07688 0.94944 1.22252 1.01591 0.91867 1.01490 1.94898 1.70444 1.39349 1.41567 1.23086 0.92216 0.90505 0.85481 1.22423 0.97956 1.00904 0.98981 1.22512 0.99627 0.99573 0.99248 0.92039 0.92413 0.91494 0.92256 0.92353 0.92037 0.85706 0.86061 0.86743 0.89989 0.89474 0.87858 0.90790 0.83725 0.83359 0.81057 0.91451 0.82395 0.91621 0.87315 0.92388 0.91687 0.91494 0.92331 0.91812 0.92375 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 104. 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 -1.56 7.79 37.16 0.29 -1.27 16 2 C 0.15 1.84 1.57 -89.97 -0.14 1.69 16 3 C -0.15 -1.37 7.79 37.16 0.29 -1.08 16 4 O -0.56 -8.61 14.24 -59.50 -0.85 -9.45 16 5 C 0.30 1.34 9.74 37.16 0.36 1.70 16 6 C -0.14 -0.71 2.11 -90.58 -0.19 -0.90 16 7 C -0.12 -0.43 5.36 -26.61 -0.14 -0.58 16 8 C 0.12 0.84 6.44 -3.71 -0.02 0.82 16 9 N -0.60 -6.52 2.97 -173.54 -0.51 -7.03 16 10 C 0.58 8.28 7.65 -12.25 -0.09 8.18 16 11 O -0.54 -8.62 15.78 5.33 0.08 -8.53 16 12 C 0.04 0.65 6.58 -82.99 -0.55 0.10 16 13 C -0.10 -1.60 9.61 -39.11 -0.38 -1.97 16 14 C -0.07 -1.29 9.82 -39.00 -0.38 -1.68 16 15 C 0.03 0.71 5.90 -104.64 -0.62 0.09 16 16 C 0.07 1.85 7.94 -156.40 -1.24 0.61 16 17 N -0.36 -10.14 12.17 32.13 0.39 -9.75 16 18 N -0.18 -5.46 13.45 60.35 0.81 -4.65 16 19 N -0.18 -5.50 13.45 60.35 0.81 -4.68 16 20 N -0.36 -10.23 12.22 32.13 0.39 -9.84 16 21 C 0.11 1.94 10.87 -17.22 -0.19 1.76 16 22 N -0.45 -7.10 6.10 -9.55 -0.06 -7.15 16 23 C 0.07 0.76 5.91 -3.48 -0.02 0.74 16 24 C -0.13 -1.18 5.30 -26.38 -0.14 -1.32 16 25 O -0.53 -7.51 11.82 -59.50 -0.70 -8.21 16 26 C 0.15 1.75 1.56 -89.98 -0.14 1.61 16 27 C -0.15 -1.60 7.78 37.16 0.29 -1.31 16 28 C -0.15 -1.39 7.77 37.16 0.29 -1.11 16 29 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 30 H 0.06 0.48 7.00 -51.93 -0.36 0.12 16 31 H 0.07 0.79 6.60 -51.93 -0.34 0.45 16 32 H 0.06 0.50 6.61 -51.93 -0.34 0.15 16 33 H 0.06 0.42 7.00 -51.93 -0.36 0.06 16 34 H 0.06 0.55 8.14 -51.93 -0.42 0.12 16 35 H 0.12 0.32 8.14 -51.93 -0.42 -0.10 16 36 H 0.12 0.08 8.14 -51.92 -0.42 -0.34 16 37 H 0.11 0.66 8.14 -51.93 -0.42 0.23 16 38 H 0.08 0.32 8.14 -51.93 -0.42 -0.10 16 39 H 0.09 0.07 8.14 -51.93 -0.42 -0.35 16 40 H 0.10 0.83 7.00 -51.93 -0.36 0.47 16 41 H 0.07 0.45 8.14 -51.93 -0.42 0.03 16 42 H 0.14 2.00 7.66 -52.48 -0.40 1.60 16 43 H 0.15 2.61 7.95 -52.49 -0.42 2.19 16 44 H 0.17 3.06 7.89 -52.49 -0.41 2.65 16 45 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 46 H 0.16 2.09 4.00 -85.45 -0.34 1.75 16 47 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 48 H 0.11 1.25 6.25 -51.93 -0.32 0.92 16 49 H 0.06 0.50 6.90 -51.93 -0.36 0.14 16 50 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 51 H 0.07 0.81 6.72 -51.93 -0.35 0.46 16 52 H 0.06 0.50 6.72 -51.93 -0.35 0.15 16 53 H 0.06 0.59 8.14 -51.93 -0.42 0.17 16 54 H 0.06 0.43 6.90 -51.93 -0.36 0.07 16 LS Contribution 422.61 15.07 6.37 6.37 Total: -1.00 -38.88 422.61 -6.15 -45.03 By element: Atomic # 1 Polarization: 21.97 SS G_CDS: -10.17 Total: 11.80 kcal Atomic # 6 Polarization: 8.83 SS G_CDS: -2.73 Total: 6.10 kcal Atomic # 7 Polarization: -44.94 SS G_CDS: 1.83 Total: -43.10 kcal Atomic # 8 Polarization: -24.73 SS G_CDS: -1.47 Total: -26.20 kcal Total LS contribution 6.37 Total: 6.37 kcal Total: -38.88 -6.15 -45.03 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. REAL300019958711.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 207.714 kcal (2) G-P(sol) polarization free energy of solvation -38.878 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.836 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.154 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.033 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.682 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.75 seconds