Wall clock time and date at job start Mon Jan 13 2020 22:45:38 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 1.52998 * 1 3 3 C 1.52995 * 109.47028 * 2 1 4 4 C 1.53000 * 109.46835 * 239.99617 * 2 1 3 5 5 C 1.53001 * 109.46952 * 119.99661 * 2 1 3 6 6 C 1.50700 * 109.47034 * 180.02562 * 5 2 1 7 7 O 1.21922 * 119.99704 * 299.99949 * 6 5 2 8 8 O 1.21913 * 120.00014 * 120.00359 * 6 5 2 9 9 C 1.50705 * 109.46969 * 59.99881 * 5 2 1 10 10 O 1.21276 * 120.00397 * 0.02562 * 9 5 2 11 11 N 1.34782 * 119.99807 * 179.97438 * 9 5 2 12 12 C 1.47124 * 125.58959 * 359.97438 * 11 9 5 13 13 C 1.54587 * 107.35775 * 179.04209 * 12 11 9 14 14 C 1.53752 * 102.74851 * 339.14914 * 13 12 11 15 15 C 1.52312 * 116.25568 * 265.00318 * 14 13 12 16 16 C 1.54055 * 86.60848 * 216.59551 * 15 14 13 17 17 C 1.52998 * 113.63568 * 138.95013 * 16 15 14 18 Xx 1.57006 * 109.46926 * 87.17014 * 17 16 15 19 18 O 1.42007 * 119.99713 * 359.97438 * 18 17 16 20 19 O 1.42002 * 120.00184 * 180.02562 * 18 17 16 21 20 C 1.52306 * 116.26274 * 162.65712 * 14 13 12 22 21 C 1.47703 * 125.58931 * 179.97438 * 11 9 5 23 22 H 1.09001 * 109.47270 * 300.00353 * 1 2 3 24 23 H 1.08999 * 109.47495 * 60.00531 * 1 2 3 25 24 H 1.09004 * 109.47748 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47119 * 180.02562 * 3 2 1 27 26 H 1.09004 * 109.47059 * 299.99315 * 3 2 1 28 27 H 1.08992 * 109.47423 * 59.99845 * 3 2 1 29 28 H 1.09000 * 109.47356 * 299.99870 * 4 2 1 30 29 H 1.08994 * 109.47157 * 60.00163 * 4 2 1 31 30 H 1.09000 * 109.46995 * 180.02562 * 4 2 1 32 31 H 1.09001 * 109.47122 * 300.00077 * 5 2 1 33 32 H 1.09003 * 109.87123 * 59.60019 * 12 11 9 34 33 H 1.08995 * 109.98496 * 298.54734 * 12 11 9 35 34 H 1.08997 * 110.75839 * 97.46696 * 13 12 11 36 35 H 1.09000 * 110.75423 * 220.84014 * 13 12 11 37 36 H 1.08995 * 113.69070 * 331.02173 * 15 14 13 38 37 H 1.08997 * 113.69065 * 102.16978 * 15 14 13 39 38 H 1.08990 * 113.57190 * 269.69890 * 16 15 14 40 39 H 1.08998 * 109.47740 * 207.16553 * 17 16 15 41 40 H 1.09004 * 109.47689 * 327.16982 * 17 16 15 42 41 H 0.96700 * 113.99485 * 180.02562 * 19 18 17 43 42 H 0.96696 * 113.99436 * 179.97438 * 20 18 17 44 43 H 1.09003 * 113.68778 * 257.82275 * 21 14 13 45 44 H 1.08998 * 113.69211 * 28.96901 * 21 14 13 46 45 H 1.09000 * 110.39902 * 321.38290 * 22 11 9 47 46 H 1.08998 * 110.39589 * 83.67502 * 22 11 9 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 2.0399 1.4425 0.0000 4 6 2.0399 -0.7213 -1.2492 5 6 2.0399 -0.7212 1.2493 6 6 3.5469 -0.7206 1.2496 7 8 4.1569 -1.2483 0.3353 8 8 4.1561 -0.1927 2.1642 9 6 1.5375 -2.1420 1.2494 10 8 0.8407 -2.5389 0.3396 11 7 1.8635 -2.9720 2.2600 12 6 2.6987 -2.6223 3.4197 13 6 2.7798 -3.8737 4.3237 14 6 1.5526 -4.6894 3.8849 15 6 0.2875 -4.5010 4.7119 16 6 0.0286 -6.0034 4.4902 17 6 -0.4927 -6.7260 5.7340 18 8 -2.7540 -5.9104 4.7686 19 8 -2.7763 -7.2064 6.8589 20 6 1.5462 -6.1611 4.2771 21 6 1.4409 -4.3818 2.3849 22 1 -0.3634 0.5139 0.8900 23 1 -0.3634 0.5137 -0.8900 24 1 -0.3635 -1.0277 0.0005 25 1 3.1299 1.4425 -0.0005 26 1 1.6767 1.9563 -0.8901 27 1 1.6766 1.9563 0.8899 28 1 1.6766 -1.7490 -1.2492 29 1 1.6766 -0.2076 -2.1392 30 1 3.1299 -0.7218 -1.2490 31 1 1.6766 -0.2073 2.1393 32 1 2.2439 -1.7977 3.9686 33 1 3.6977 -2.3399 3.0877 34 1 3.6994 -4.4276 4.1351 35 1 2.7034 -3.5963 5.3750 36 1 0.4794 -4.2385 5.7522 37 1 -0.4523 -3.8548 4.2396 38 1 -0.5612 -6.2172 3.5990 39 1 -0.2071 -7.7770 5.6901 40 1 -0.0634 -6.2699 6.6261 41 1 -3.7134 -5.8928 4.8882 42 1 -3.7338 -7.0822 6.8067 43 1 1.8061 -6.8333 3.4594 44 1 2.0975 -6.3726 5.1933 45 1 0.4110 -4.5009 2.0485 46 1 2.1043 -5.0294 1.8118 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 REAL300009850853.mol2 47 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 22:45:38 Heat of formation + Delta-G solvation = -62.044550 kcal Electronic energy + Delta-G solvation = -28602.358261 eV Core-core repulsion = 24534.163468 eV Total energy + Delta-G solvation = -4068.194793 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.92 seconds Orbital eigenvalues (eV) -41.11286 -39.52871 -37.10657 -36.19253 -34.80174 -32.34286 -31.76175 -31.25078 -31.11517 -29.37392 -28.35502 -26.55916 -26.48800 -26.17786 -25.91282 -23.22915 -21.04285 -19.55980 -18.99903 -18.88023 -17.30167 -16.32740 -16.13360 -15.88152 -15.03808 -14.79456 -14.67895 -14.31543 -14.23143 -14.00541 -13.68682 -13.60155 -13.40543 -13.05212 -12.95345 -12.80967 -12.57120 -12.37956 -12.09179 -12.06172 -11.81517 -11.62305 -11.49102 -11.31644 -11.02445 -10.95939 -10.72153 -10.52089 -10.43932 -10.25588 -10.01924 -9.87166 -9.75370 -9.73127 -8.75171 -8.70603 -8.11286 -7.69407 -7.53766 -7.08626 -5.12440 -1.49374 3.34620 3.37745 3.43254 3.51414 3.71820 3.86421 4.09456 4.14049 4.36197 4.75628 4.83327 5.02613 5.05079 5.13426 5.18543 5.36258 5.49055 5.55396 5.66693 5.71044 5.72421 5.78072 5.85960 5.91499 5.93366 6.09657 6.17115 6.29128 6.35195 6.41382 6.47551 6.50464 6.53545 6.66822 6.80235 6.84551 6.99265 7.03990 7.06961 7.35119 7.68134 7.69604 7.88201 8.07510 8.90469 10.40011 10.81310 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.021079 B = 0.004227 C = 0.003834 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1327.986626 B = 6622.272290 C = 7301.995711 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.031 4.031 3 C -0.135 4.135 4 C -0.156 4.156 5 C -0.167 4.167 6 C 0.515 3.485 7 O -0.676 6.676 8 O -0.690 6.690 9 C 0.562 3.438 10 O -0.544 6.544 11 N -0.618 5.618 12 C 0.101 3.899 13 C -0.114 4.114 14 C -0.096 4.096 15 C -0.113 4.113 16 C -0.171 4.171 17 C 0.389 3.611 18 O -0.702 6.702 19 O -0.748 6.748 20 C -0.084 4.084 21 C 0.131 3.869 22 H 0.037 0.963 23 H 0.043 0.957 24 H 0.078 0.922 25 H 0.059 0.941 26 H 0.046 0.954 27 H 0.046 0.954 28 H 0.070 0.930 29 H 0.026 0.974 30 H 0.087 0.913 31 H 0.082 0.918 32 H 0.066 0.934 33 H 0.090 0.910 34 H 0.081 0.919 35 H 0.083 0.917 36 H 0.095 0.905 37 H 0.090 0.910 38 H 0.145 0.855 39 H 0.136 0.864 40 H 0.137 0.863 41 H 0.326 0.674 42 H 0.324 0.676 43 H 0.100 0.900 44 H 0.102 0.898 45 H 0.078 0.922 46 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.688 -9.971 8.526 13.628 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 -0.207 4.207 2 C -0.032 4.032 3 C -0.192 4.192 4 C -0.213 4.213 5 C -0.191 4.191 6 C 0.349 3.651 7 O -0.591 6.591 8 O -0.606 6.606 9 C 0.354 3.646 10 O -0.423 6.423 11 N -0.354 5.354 12 C -0.022 4.022 13 C -0.152 4.152 14 C -0.097 4.097 15 C -0.150 4.150 16 C -0.189 4.189 17 C 0.346 3.654 18 O -0.532 6.532 19 O -0.579 6.579 20 C -0.122 4.122 21 C 0.008 3.992 22 H 0.056 0.944 23 H 0.062 0.938 24 H 0.096 0.904 25 H 0.078 0.922 26 H 0.066 0.934 27 H 0.065 0.935 28 H 0.089 0.911 29 H 0.045 0.955 30 H 0.106 0.894 31 H 0.100 0.900 32 H 0.085 0.915 33 H 0.108 0.892 34 H 0.100 0.900 35 H 0.102 0.898 36 H 0.114 0.886 37 H 0.108 0.892 38 H 0.163 0.837 39 H 0.154 0.846 40 H 0.155 0.845 41 H 0.160 0.840 42 H 0.158 0.842 43 H 0.119 0.881 44 H 0.120 0.880 45 H 0.096 0.904 46 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges -2.111 -10.208 7.903 13.081 hybrid contribution -2.225 0.219 0.244 2.249 sum -4.336 -9.989 8.147 13.600 Atomic orbital electron populations 1.22128 0.95690 1.03162 0.99694 1.19964 0.94175 0.94335 0.94682 1.21808 1.01864 0.95458 1.00089 1.22277 1.04382 1.00818 0.93830 1.22790 1.05953 0.91117 0.99224 1.17588 0.84525 0.78996 0.83974 1.90600 1.69634 1.55721 1.43108 1.90654 1.69742 1.56265 1.43957 1.20254 0.77877 0.87200 0.79253 1.90470 1.39293 1.77703 1.34810 1.48437 1.52125 1.11106 1.23686 1.22152 0.97422 0.96365 0.86283 1.22479 0.96891 0.95963 0.99851 1.21904 0.96807 0.94207 0.96740 1.22964 0.96999 0.94052 1.00955 1.24174 0.95566 0.99248 0.99903 1.32003 0.29320 1.03617 1.00479 1.93471 1.23036 1.82996 1.53683 1.93417 1.22900 1.83144 1.58415 1.22981 0.87701 0.98001 1.03504 1.21651 1.01031 0.84229 0.92301 0.94365 0.93768 0.90367 0.92153 0.93450 0.93522 0.91100 0.95507 0.89401 0.90032 0.91527 0.89209 0.89995 0.89828 0.88649 0.89155 0.83735 0.84587 0.84488 0.83969 0.84186 0.88105 0.88003 0.90389 0.91286 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -2.99 8.18 37.16 0.30 -2.69 16 2 C -0.03 -0.71 0.54 -154.51 -0.08 -0.79 16 3 C -0.13 -2.89 8.23 37.16 0.31 -2.58 16 4 C -0.16 -3.75 7.67 37.16 0.28 -3.46 16 5 C -0.17 -4.15 1.54 -92.92 -0.14 -4.29 16 6 C 0.52 15.34 3.72 36.01 0.13 15.47 16 7 O -0.68 -22.14 14.86 -20.23 -0.30 -22.44 16 8 O -0.69 -22.15 17.11 -20.22 -0.35 -22.50 16 9 C 0.56 13.09 6.53 -10.98 -0.07 13.02 16 10 O -0.54 -13.18 11.62 5.56 0.06 -13.11 16 11 N -0.62 -11.92 3.33 -170.91 -0.57 -12.49 16 12 C 0.10 1.76 5.97 -2.87 -0.02 1.74 16 13 C -0.11 -1.23 6.34 -25.51 -0.16 -1.39 16 14 C -0.10 -0.89 0.93 -154.60 -0.14 -1.03 16 15 C -0.11 -0.96 6.94 -26.53 -0.18 -1.14 16 16 C -0.17 -1.04 3.22 -89.56 -0.29 -1.33 16 17 C 0.39 1.90 9.53 37.16 0.35 2.26 16 18 O -0.70 -11.67 16.54 -57.73 -0.95 -12.62 16 19 O -0.75 -12.77 17.78 -57.73 -1.03 -13.79 16 20 C -0.08 -0.36 7.01 -26.53 -0.19 -0.55 16 21 C 0.13 1.87 6.16 -3.11 -0.02 1.85 16 22 H 0.04 0.70 8.14 -51.93 -0.42 0.28 16 23 H 0.04 0.79 8.14 -51.93 -0.42 0.37 16 24 H 0.08 1.67 5.51 -51.93 -0.29 1.38 16 25 H 0.06 1.46 7.22 -51.93 -0.37 1.08 16 26 H 0.05 0.87 8.14 -51.93 -0.42 0.45 16 27 H 0.05 0.92 8.14 -51.93 -0.42 0.50 16 28 H 0.07 1.78 5.51 -51.93 -0.29 1.50 16 29 H 0.03 0.55 8.14 -51.93 -0.42 0.13 16 30 H 0.09 2.39 5.50 -51.93 -0.29 2.10 16 31 H 0.08 1.96 8.12 -51.93 -0.42 1.54 16 32 H 0.07 1.16 8.14 -51.93 -0.42 0.74 16 33 H 0.09 1.98 6.15 -51.93 -0.32 1.66 16 34 H 0.08 0.82 8.14 -51.93 -0.42 0.40 16 35 H 0.08 0.69 7.99 -51.93 -0.42 0.28 16 36 H 0.10 0.60 7.81 -51.93 -0.41 0.20 16 37 H 0.09 1.08 8.12 -51.93 -0.42 0.66 16 38 H 0.15 1.22 7.73 -51.93 -0.40 0.82 16 39 H 0.14 0.12 8.14 -51.93 -0.42 -0.31 16 40 H 0.14 0.20 7.85 -51.93 -0.41 -0.21 16 41 H 0.33 4.99 8.90 45.56 0.41 5.39 16 42 H 0.32 5.00 8.90 45.56 0.41 5.40 16 43 H 0.10 0.38 8.12 -51.93 -0.42 -0.04 16 44 H 0.10 0.13 8.10 -51.93 -0.42 -0.29 16 45 H 0.08 1.16 8.00 -51.93 -0.42 0.75 16 46 H 0.07 0.97 8.14 -51.93 -0.42 0.55 16 LS Contribution 356.56 15.07 5.37 5.37 Total: -1.00 -45.24 356.56 -5.95 -51.19 By element: Atomic # 1 Polarization: 33.60 SS G_CDS: -8.28 Total: 25.33 kcal Atomic # 6 Polarization: 15.00 SS G_CDS: 0.08 Total: 15.08 kcal Atomic # 7 Polarization: -11.92 SS G_CDS: -0.57 Total: -12.49 kcal Atomic # 8 Polarization: -81.91 SS G_CDS: -2.56 Total: -84.47 kcal Total LS contribution 5.37 Total: 5.37 kcal Total: -45.24 -5.95 -51.19 kcal The number of atoms in the molecule is 46 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. REAL300009850853.mol2 47 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 -10.857 kcal (2) G-P(sol) polarization free energy of solvation -45.236 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -56.093 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.952 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.188 kcal (6) G-S(sol) free energy of system = (1) + (5) -62.045 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.92 seconds