Wall clock time and date at job start Mon Jan 13 2020 22:18:33 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 1.21922 * 1 3 3 O 1.21921 * 120.00118 * 2 1 4 4 C 1.50698 * 119.99980 * 179.97438 * 2 1 3 5 5 C 1.52997 * 109.47161 * 0.02562 * 4 2 1 6 6 C 1.53004 * 109.47190 * 180.02562 * 5 4 2 7 7 C 1.54102 * 109.87634 * 184.28570 * 6 5 4 8 8 C 1.54814 * 104.18688 * 238.54293 * 7 6 5 9 9 C 1.50702 * 110.90656 * 220.92448 * 8 7 6 10 10 O 1.21278 * 120.00285 * 16.71282 * 9 8 7 11 11 N 1.34774 * 119.99792 * 196.71339 * 9 8 7 12 12 C 1.46927 * 120.62929 * 4.33131 * 11 9 8 13 13 C 1.53623 * 108.54440 * 126.37076 * 12 11 9 14 14 C 1.53039 * 109.24068 * 54.85142 * 13 12 11 15 15 C 1.53006 * 109.46165 * 178.49285 * 14 13 12 16 Xx 1.57000 * 109.47063 * 295.07166 * 15 14 13 17 16 O 1.42000 * 119.99948 * 0.02562 * 16 15 14 18 17 O 1.41992 * 120.00080 * 179.97438 * 16 15 14 19 18 C 1.53042 * 109.54091 * 298.51501 * 14 13 12 20 19 C 1.46922 * 120.63223 * 184.61270 * 11 9 8 21 20 C 1.55000 * 102.08949 * 339.12196 * 8 7 6 22 21 O 1.43741 * 109.87799 * 66.45535 * 6 5 4 23 22 H 1.09004 * 109.47440 * 240.00433 * 4 2 1 24 23 H 1.08997 * 109.47081 * 120.00752 * 4 2 1 25 24 H 1.09006 * 109.47358 * 59.99979 * 5 4 2 26 25 H 1.09004 * 109.47290 * 299.99817 * 5 4 2 27 26 H 1.09000 * 109.86464 * 305.44554 * 6 5 4 28 27 H 1.08996 * 110.48811 * 357.22131 * 7 6 5 29 28 H 1.08997 * 110.48473 * 119.87069 * 7 6 5 30 29 H 1.08997 * 110.93264 * 97.33274 * 8 7 6 31 30 H 1.09000 * 109.58692 * 246.20115 * 12 11 9 32 31 H 1.09001 * 109.58823 * 6.62481 * 12 11 9 33 32 H 1.09002 * 109.63080 * 294.86464 * 13 12 11 34 33 H 1.08996 * 109.43729 * 174.72576 * 13 12 11 35 34 H 1.08997 * 109.44898 * 58.53013 * 14 13 12 36 35 H 1.09000 * 109.46714 * 55.06638 * 15 14 13 37 36 H 1.08996 * 109.47215 * 175.07016 * 15 14 13 38 37 H 0.96702 * 113.99759 * 180.02562 * 17 16 15 39 38 H 0.96702 * 114.00459 * 179.97438 * 18 16 15 40 39 H 1.08995 * 109.49496 * 301.41014 * 19 14 13 41 40 H 1.09003 * 109.49710 * 181.31897 * 19 14 13 42 41 H 1.09008 * 109.58693 * 353.37344 * 20 11 9 43 42 H 1.08997 * 109.58765 * 113.65343 * 20 11 9 44 43 H 1.09001 * 110.61872 * 278.51582 * 21 8 7 45 44 H 1.09007 * 110.74688 * 155.59097 * 21 8 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9785 -2.4680 0.0005 6 6 1.7435 -3.7930 0.0017 7 6 0.7540 -4.9694 -0.1067 8 6 1.0248 -5.8114 1.1639 9 6 0.9997 -7.2847 0.8482 10 8 1.0911 -7.6603 -0.3014 11 7 0.8757 -8.1851 1.8434 12 6 0.6691 -7.7448 3.2298 13 6 -0.5809 -8.4453 3.7838 14 6 -0.4239 -9.9590 3.6222 15 6 -1.6498 -10.6639 4.2066 16 8 -0.7065 -9.6299 6.3864 17 8 -2.7640 -10.9703 6.5250 18 6 -0.2969 -10.3048 2.1367 19 6 0.9507 -9.6255 1.5634 20 6 2.4525 -5.3544 1.5580 21 8 2.4546 -3.9457 1.2415 22 1 2.5993 -1.3625 0.8906 23 1 2.5994 -1.3632 -0.8893 24 1 0.3521 -2.4105 -0.8898 25 1 0.3515 -2.4101 0.8902 26 1 2.4441 -3.8170 -0.8329 27 1 -0.2732 -4.6048 -0.1110 28 1 0.9554 -5.5559 -1.0031 29 1 0.3088 -5.5716 1.9499 30 1 1.5379 -8.0119 3.8314 31 1 0.5246 -6.6646 3.2524 32 1 -1.4616 -8.1103 3.2358 33 1 -0.6948 -8.2021 4.8401 34 1 0.4708 -10.2895 4.1497 35 1 -2.5525 -10.2691 3.7403 36 1 -1.5796 -11.7344 4.0138 37 1 -0.8268 -9.5322 7.3409 38 1 -2.7152 -10.7623 7.4681 39 1 -1.1803 -9.9524 1.6044 40 1 -0.2086 -11.3851 2.0209 41 1 0.9920 -9.7867 0.4861 42 1 1.8433 -10.0424 2.0297 43 1 3.2012 -5.8818 0.9668 44 1 2.6273 -5.5089 2.6228 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850775.mol2 45 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 22:18:33 Heat of formation + Delta-G solvation = -135.688345 kcal Electronic energy + Delta-G solvation = -27352.341013 eV Core-core repulsion = 23117.808212 eV Total energy + Delta-G solvation = -4234.532801 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.180 amu Computer time = 2.37 seconds Orbital eigenvalues (eV) -41.10222 -39.38138 -38.10813 -36.87216 -34.77076 -32.78017 -32.66237 -31.98908 -31.90040 -31.54353 -31.35251 -28.97291 -27.90483 -24.65957 -24.19017 -23.60597 -22.49514 -21.14179 -20.56605 -19.36526 -18.05154 -17.34065 -16.69685 -16.12124 -15.92715 -15.43110 -15.35581 -15.24731 -15.00740 -14.79781 -14.36673 -14.23974 -13.86811 -13.74237 -13.65725 -13.55464 -13.35036 -13.26427 -13.05380 -12.59048 -12.29319 -12.07493 -11.96463 -11.73520 -11.64028 -11.55306 -11.39412 -11.12780 -10.66996 -10.16063 -10.13050 -10.09543 -10.01499 -9.80586 -9.46840 -9.29123 -9.00700 -7.47688 -7.37177 -6.87005 -5.40267 -1.82043 2.16532 2.37391 3.02448 3.36652 3.50726 3.69659 3.86564 3.95729 4.12656 4.19724 4.37395 4.46006 4.50322 4.59778 4.69528 4.73843 4.87312 4.95632 5.05408 5.10918 5.16089 5.21243 5.27887 5.42370 5.49743 5.58099 5.62089 5.67449 5.87464 5.91739 6.02355 6.09598 6.35485 6.56568 6.76781 6.81164 7.05336 7.17339 7.27075 7.34558 7.44498 7.61812 7.71676 10.71972 11.10616 Molecular weight = 301.18amu Principal moments of inertia in cm(-1) A = 0.020340 B = 0.002998 C = 0.002774 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1376.255504 B = 9337.090394 C =10090.392960 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.702 6.702 2 C 0.489 3.511 3 O -0.709 6.709 4 C -0.181 4.181 5 C -0.090 4.090 6 C 0.075 3.925 7 C -0.138 4.138 8 C -0.150 4.150 9 C 0.533 3.467 10 O -0.532 6.532 11 N -0.619 5.619 12 C 0.104 3.896 13 C -0.140 4.140 14 C -0.144 4.144 15 C 0.383 3.617 16 O -0.708 6.708 17 O -0.731 6.731 18 C -0.117 4.117 19 C 0.118 3.882 20 C 0.065 3.935 21 O -0.359 6.359 22 H 0.063 0.937 23 H 0.054 0.946 24 H 0.073 0.927 25 H 0.067 0.933 26 H 0.068 0.932 27 H 0.085 0.915 28 H 0.092 0.908 29 H 0.110 0.890 30 H 0.078 0.922 31 H 0.098 0.902 32 H 0.073 0.927 33 H 0.118 0.882 34 H 0.124 0.876 35 H 0.139 0.861 36 H 0.138 0.862 37 H 0.328 0.672 38 H 0.329 0.671 39 H 0.086 0.914 40 H 0.093 0.907 41 H 0.107 0.893 42 H 0.077 0.923 43 H 0.061 0.939 44 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.352 -32.773 5.506 33.260 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 -0.619 6.619 2 C 0.325 3.675 3 O -0.626 6.626 4 C -0.221 4.221 5 C -0.128 4.128 6 C 0.017 3.983 7 C -0.176 4.176 8 C -0.171 4.171 9 C 0.321 3.679 10 O -0.407 6.407 11 N -0.354 5.354 12 C -0.019 4.019 13 C -0.178 4.178 14 C -0.162 4.162 15 C 0.340 3.660 16 O -0.539 6.539 17 O -0.562 6.562 18 C -0.155 4.155 19 C -0.005 4.005 20 C -0.013 4.013 21 O -0.278 6.278 22 H 0.081 0.919 23 H 0.072 0.928 24 H 0.091 0.909 25 H 0.086 0.914 26 H 0.086 0.914 27 H 0.104 0.896 28 H 0.111 0.889 29 H 0.128 0.872 30 H 0.096 0.904 31 H 0.116 0.884 32 H 0.092 0.908 33 H 0.136 0.864 34 H 0.142 0.858 35 H 0.156 0.844 36 H 0.156 0.844 37 H 0.163 0.837 38 H 0.163 0.837 39 H 0.104 0.896 40 H 0.111 0.889 41 H 0.125 0.875 42 H 0.095 0.905 43 H 0.079 0.921 44 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges -1.350 -32.673 3.472 32.885 hybrid contribution -0.014 -0.382 1.833 1.872 sum -1.364 -33.056 5.304 33.506 Atomic orbital electron populations 1.90581 1.18129 1.90762 1.62389 1.18334 0.86388 0.86570 0.76173 1.90603 1.74215 1.34951 1.62792 1.22532 0.99365 0.99288 1.00875 1.21444 0.97583 0.90750 1.03003 1.23065 0.92607 0.96093 0.86487 1.23043 1.01684 0.95815 0.97010 1.22989 1.01289 0.91322 1.01523 1.20436 0.74855 0.88031 0.84542 1.90687 1.49183 1.80800 1.20069 1.48206 1.72998 1.06003 1.08165 1.21977 0.98008 1.00902 0.80993 1.22318 0.98548 0.91517 1.05410 1.22441 0.99552 0.99362 0.94862 1.31850 1.01169 1.01918 0.31093 1.93367 1.57637 1.78536 1.24335 1.93409 1.58044 1.79738 1.24971 1.22084 1.01587 1.02447 0.89407 1.21504 0.95968 0.79966 1.03029 1.23334 0.92856 0.83991 1.01137 1.89010 1.76337 1.21629 1.40793 0.91871 0.92776 0.90866 0.91392 0.91439 0.89587 0.88922 0.87224 0.90375 0.88353 0.90848 0.86418 0.85809 0.84351 0.84406 0.83692 0.83706 0.89578 0.88854 0.87494 0.90526 0.92106 0.88745 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -0.70 -25.74 16.88 -20.23 -0.34 -26.08 16 2 C 0.49 16.96 8.05 36.00 0.29 17.25 16 3 O -0.71 -27.06 18.00 -20.23 -0.36 -27.43 16 4 C -0.18 -4.85 5.69 -27.89 -0.16 -5.01 16 5 C -0.09 -2.00 3.99 -26.73 -0.11 -2.11 16 6 C 0.07 1.29 3.41 -26.15 -0.09 1.20 16 7 C -0.14 -1.92 6.15 -25.20 -0.16 -2.07 16 8 C -0.15 -1.67 2.57 -89.76 -0.23 -1.90 16 9 C 0.53 5.45 6.95 -10.99 -0.08 5.38 16 10 O -0.53 -7.14 14.93 5.56 0.08 -7.06 16 11 N -0.62 -4.03 2.97 -172.51 -0.51 -4.54 16 12 C 0.10 0.55 6.35 -3.49 -0.02 0.53 16 13 C -0.14 -0.62 5.23 -26.39 -0.14 -0.76 16 14 C -0.14 -0.26 1.86 -90.58 -0.17 -0.43 16 15 C 0.38 0.58 9.01 37.16 0.33 0.92 16 16 O -0.71 -8.31 14.55 -57.73 -0.84 -9.15 16 17 O -0.73 -10.17 17.78 -57.73 -1.03 -11.19 16 18 C -0.12 -0.06 5.36 -26.61 -0.14 -0.20 16 19 C 0.12 0.46 6.44 -3.72 -0.02 0.44 16 20 C 0.06 0.78 7.16 38.21 0.27 1.05 16 21 O -0.36 -6.16 10.81 -35.23 -0.38 -6.54 16 22 H 0.06 1.65 7.89 -51.93 -0.41 1.24 16 23 H 0.05 1.36 8.14 -51.93 -0.42 0.94 16 24 H 0.07 1.63 8.10 -51.93 -0.42 1.21 16 25 H 0.07 1.57 8.10 -51.93 -0.42 1.15 16 26 H 0.07 1.14 8.14 -51.93 -0.42 0.72 16 27 H 0.09 1.19 7.70 -51.93 -0.40 0.79 16 28 H 0.09 1.31 6.78 -51.93 -0.35 0.95 16 29 H 0.11 1.06 6.40 -51.93 -0.33 0.73 16 30 H 0.08 0.38 8.14 -51.93 -0.42 -0.04 16 31 H 0.10 0.57 5.49 -51.93 -0.29 0.29 16 32 H 0.07 0.29 8.14 -51.93 -0.42 -0.13 16 33 H 0.12 0.83 5.85 -51.93 -0.30 0.53 16 34 H 0.12 0.34 8.03 -51.93 -0.42 -0.08 16 35 H 0.14 -0.16 8.14 -51.93 -0.42 -0.59 16 36 H 0.14 -0.32 8.14 -51.93 -0.42 -0.74 16 37 H 0.33 3.64 8.90 45.56 0.41 4.05 16 38 H 0.33 4.04 8.90 45.56 0.41 4.45 16 39 H 0.09 0.04 8.14 -51.93 -0.42 -0.38 16 40 H 0.09 -0.21 8.14 -51.93 -0.42 -0.63 16 41 H 0.11 0.58 7.00 -51.92 -0.36 0.22 16 42 H 0.08 0.22 8.14 -51.93 -0.42 -0.20 16 43 H 0.06 0.71 8.04 -51.93 -0.42 0.29 16 44 H 0.09 0.90 8.14 -51.92 -0.42 0.48 16 LS Contribution 352.75 15.07 5.32 5.32 Total: -1.00 -51.13 352.75 -6.02 -57.15 By element: Atomic # 1 Polarization: 22.79 SS G_CDS: -7.54 Total: 15.25 kcal Atomic # 6 Polarization: 14.70 SS G_CDS: -0.41 Total: 14.28 kcal Atomic # 7 Polarization: -4.03 SS G_CDS: -0.51 Total: -4.54 kcal Atomic # 8 Polarization: -84.59 SS G_CDS: -2.87 Total: -87.46 kcal Total LS contribution 5.32 Total: 5.32 kcal Total: -51.13 -6.02 -57.15 kcal The number of atoms in the molecule is 44 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. REAL300009850775.mol2 45 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 -78.540 kcal (2) G-P(sol) polarization free energy of solvation -51.131 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -129.671 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.017 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.148 kcal (6) G-S(sol) free energy of system = (1) + (5) -135.688 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.37 seconds