Wall clock time and date at job start Mon Jan 13 2020 22:41:52 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 1.22258 * 1 3 3 O 1.22259 * 120.00112 * 2 1 4 4 C 1.47786 * 120.00025 * 179.97438 * 2 1 3 5 5 C 1.39665 * 120.01710 * 0.02562 * 4 2 1 6 6 C 1.37819 * 119.98624 * 179.97438 * 5 4 2 7 7 C 1.39536 * 120.01865 * 359.97438 * 6 5 4 8 8 C 1.48092 * 119.98787 * 180.02562 * 7 6 5 9 9 O 1.21517 * 120.00189 * 7.95928 * 8 7 6 10 10 N 1.34779 * 119.99716 * 187.96372 * 8 7 6 11 11 C 1.47126 * 125.59504 * 354.70824 * 10 8 7 12 12 C 1.54585 * 107.35833 * 179.04706 * 11 10 8 13 13 C 1.53746 * 102.75233 * 339.15697 * 12 11 10 14 14 C 1.52306 * 116.26510 * 162.65604 * 13 12 11 15 15 C 1.54059 * 86.61234 * 143.39349 * 14 13 12 16 16 C 1.52990 * 113.56883 * 220.97683 * 15 14 13 17 Xx 1.57003 * 109.47171 * 183.61349 * 16 15 14 18 17 O 1.41998 * 119.99896 * 0.02562 * 17 16 15 19 18 O 1.42002 * 119.99931 * 180.02562 * 17 16 15 20 19 C 1.52554 * 116.26062 * 264.99462 * 13 12 11 21 20 C 1.47708 * 125.58701 * 174.69070 * 10 8 7 22 21 C 1.39548 * 120.02600 * 0.27257 * 7 6 5 23 22 C 1.37824 * 120.01250 * 359.44931 * 22 7 6 24 23 H 1.08003 * 119.99945 * 359.94662 * 5 4 2 25 24 H 1.08000 * 119.99054 * 180.02562 * 6 5 4 26 25 H 1.09005 * 109.86402 * 59.61280 * 11 10 8 27 26 H 1.08994 * 109.86855 * 298.49948 * 11 10 8 28 27 H 1.09002 * 110.75394 * 220.83859 * 12 11 10 29 28 H 1.08998 * 110.74992 * 97.47271 * 12 11 10 30 29 H 1.09000 * 113.69179 * 28.96603 * 14 13 12 31 30 H 1.08998 * 113.77782 * 257.83113 * 14 13 12 32 31 H 1.08998 * 113.56452 * 90.29529 * 15 14 13 33 32 H 1.09002 * 109.47438 * 303.61555 * 16 15 14 34 33 H 1.09002 * 109.47072 * 63.61492 * 16 15 14 35 34 H 0.96700 * 113.99808 * 179.97438 * 18 17 16 36 35 H 0.96698 * 113.99776 * 180.02562 * 19 17 16 37 36 H 1.09002 * 113.76180 * 102.19841 * 20 13 12 38 37 H 1.09001 * 113.68969 * 330.99003 * 20 13 12 39 38 H 1.09007 * 110.39683 * 83.78099 * 21 10 8 40 39 H 1.08997 * 110.40174 * 321.37527 * 21 10 8 41 40 H 1.07996 * 119.99175 * 179.70298 * 22 7 6 42 41 H 1.07999 * 120.00854 * 180.27060 * 23 22 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 1.2226 0.0000 0.0000 3 8 1.8339 1.0588 0.0000 4 6 1.9615 -1.2799 0.0006 5 6 1.2636 -2.4896 0.0006 6 6 1.9533 -3.6828 0.0006 7 6 3.3487 -3.6825 0.0000 8 6 4.0891 -4.9650 -0.0005 9 8 3.4903 -6.0123 -0.1463 10 7 5.4272 -4.9706 0.1607 11 6 6.2856 -3.7781 0.2366 12 6 7.7369 -4.2671 0.4472 13 6 7.5392 -5.6858 1.0059 14 6 8.7499 -6.6080 0.9472 15 6 8.2777 -7.1640 2.3042 16 6 9.4181 -7.4155 3.2925 17 8 7.4512 -8.3232 4.7129 18 8 9.7143 -8.3918 5.6736 19 6 7.5557 -5.8212 2.5254 20 6 6.2724 -6.1750 0.2904 21 6 4.0467 -2.4741 0.0052 22 6 3.3582 -1.2802 -0.0006 23 1 0.1835 -2.4899 0.0010 24 1 1.4136 -4.6183 0.0002 25 1 5.9795 -3.1542 1.0764 26 1 6.2165 -3.2121 -0.6923 27 1 8.2560 -3.6365 1.1690 28 1 8.2758 -4.2965 -0.4998 29 1 9.7036 -6.0826 0.9971 30 1 8.7086 -7.3363 0.1373 31 1 7.6004 -8.0134 2.2152 32 1 10.1467 -8.0899 2.8426 33 1 9.9015 -6.4698 3.5378 34 1 7.1919 -8.7238 5.5540 35 1 9.2689 -8.7867 6.4357 36 1 6.5650 -5.9243 2.9679 37 1 8.1690 -5.0714 3.0252 38 1 6.5213 -6.5723 -0.6937 39 1 5.7660 -6.9317 0.8896 40 1 5.1266 -2.4746 0.0097 41 1 3.8985 -0.3451 -0.0009 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850841.mol2 42 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 22:41:52 Heat of formation + Delta-G solvation = -5.151997 kcal Electronic energy + Delta-G solvation = -26606.196535 eV Core-core repulsion = 22494.177083 eV Total energy + Delta-G solvation = -4112.019452 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.149 amu Computer time = 0.90 seconds Orbital eigenvalues (eV) -41.57442 -39.72047 -38.10834 -36.55089 -36.35717 -32.47296 -32.07203 -31.76872 -31.28103 -30.72586 -30.28584 -29.60499 -27.08913 -26.76720 -24.75759 -22.99002 -21.92523 -21.30949 -19.88759 -19.35501 -18.61288 -17.15529 -16.62439 -16.36785 -15.92606 -15.26998 -15.21833 -14.88761 -14.47762 -14.37042 -14.14349 -13.95434 -13.85228 -13.73404 -13.41053 -13.28072 -13.22878 -13.01595 -12.67525 -12.62844 -12.58070 -12.28121 -11.93593 -11.63832 -11.56331 -11.40767 -11.05614 -10.93179 -10.19132 -10.03353 -9.92513 -9.82807 -8.90951 -8.89032 -8.40364 -8.16681 -7.80913 -7.66813 -7.43086 -5.27991 -1.68274 1.24436 1.98249 2.72077 3.04304 3.12683 3.27632 3.40251 3.61647 3.72478 3.78365 4.06742 4.19713 4.28027 4.47274 4.60577 4.69998 4.73474 4.82345 4.87883 5.08007 5.20173 5.28041 5.32907 5.34179 5.36240 5.46284 5.48658 5.57225 5.60186 5.93088 5.93835 5.94897 6.06373 6.16196 6.48726 6.59472 6.80526 6.98722 7.34730 7.35986 7.54037 7.54356 7.72566 8.17214 10.31642 10.72974 Molecular weight = 305.15amu Principal moments of inertia in cm(-1) A = 0.021386 B = 0.003006 C = 0.002993 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1308.928078 B = 9311.815199 C = 9351.940217 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.517 3.483 3 O -0.683 6.683 4 C -0.104 4.104 5 C -0.096 4.096 6 C -0.075 4.075 7 C -0.152 4.152 8 C 0.583 3.417 9 O -0.541 6.541 10 N -0.618 5.618 11 C 0.090 3.910 12 C -0.120 4.120 13 C -0.097 4.097 14 C -0.084 4.084 15 C -0.171 4.171 16 C 0.386 3.614 17 O -0.703 6.703 18 O -0.742 6.742 19 C -0.114 4.114 20 C 0.132 3.868 21 C -0.141 4.141 22 C -0.097 4.097 23 H 0.134 0.866 24 H 0.127 0.873 25 H 0.086 0.914 26 H 0.084 0.916 27 H 0.089 0.911 28 H 0.085 0.915 29 H 0.103 0.897 30 H 0.101 0.899 31 H 0.144 0.856 32 H 0.136 0.864 33 H 0.137 0.863 34 H 0.328 0.672 35 H 0.327 0.673 36 H 0.091 0.909 37 H 0.097 0.903 38 H 0.074 0.926 39 H 0.083 0.917 40 H 0.150 0.850 41 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.524 -15.782 -0.631 29.170 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 -0.597 6.597 2 C 0.352 3.648 3 O -0.599 6.599 4 C -0.106 4.106 5 C -0.114 4.114 6 C -0.094 4.094 7 C -0.155 4.155 8 C 0.375 3.625 9 O -0.418 6.418 10 N -0.353 5.353 11 C -0.032 4.032 12 C -0.157 4.157 13 C -0.097 4.097 14 C -0.122 4.122 15 C -0.189 4.189 16 C 0.342 3.658 17 O -0.533 6.533 18 O -0.572 6.572 19 C -0.151 4.151 20 C 0.009 3.991 21 C -0.158 4.158 22 C -0.115 4.115 23 H 0.152 0.848 24 H 0.145 0.855 25 H 0.104 0.896 26 H 0.102 0.898 27 H 0.108 0.892 28 H 0.104 0.896 29 H 0.121 0.879 30 H 0.119 0.881 31 H 0.162 0.838 32 H 0.154 0.846 33 H 0.155 0.845 34 H 0.162 0.838 35 H 0.161 0.839 36 H 0.110 0.890 37 H 0.116 0.884 38 H 0.092 0.908 39 H 0.101 0.899 40 H 0.167 0.833 41 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges 24.445 -15.340 -2.011 28.930 hybrid contribution -0.475 -1.039 1.545 1.922 sum 23.971 -16.379 -0.465 29.036 Atomic orbital electron populations 1.90726 1.17257 1.90185 1.61517 1.16773 0.86038 0.84728 0.77256 1.90714 1.73937 1.33480 1.61756 1.23162 0.95016 0.99882 0.92566 1.21488 1.00999 0.91008 0.97953 1.21149 0.92430 0.98521 0.97335 1.19600 0.94206 0.91802 1.09878 1.18253 0.79571 0.89362 0.75268 1.90734 1.67285 1.33771 1.50053 1.48281 1.05807 1.07250 1.73927 1.22646 0.89239 0.88681 1.02647 1.22582 0.96438 0.94454 1.02267 1.21943 0.94946 0.96108 0.96741 1.22943 0.99016 0.98407 0.91830 1.24120 0.99833 1.02483 0.92463 1.31904 0.89661 0.92741 0.51452 1.93443 1.38378 1.86666 1.34775 1.93404 1.37737 1.86793 1.39288 1.23022 1.03418 0.94113 0.94524 1.21735 0.88723 0.88647 0.99987 1.22479 1.01470 0.91903 0.99980 1.21453 0.94355 0.97594 0.98100 0.84810 0.85496 0.89628 0.89803 0.89201 0.89640 0.87857 0.88073 0.83831 0.84593 0.84507 0.83758 0.83932 0.88988 0.88433 0.90765 0.89888 0.83335 0.85006 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.68 -24.12 17.23 -20.51 -0.35 -24.47 16 2 C 0.52 16.94 8.01 34.63 0.28 17.22 16 3 O -0.68 -23.86 17.23 -20.51 -0.35 -24.21 16 4 C -0.10 -2.69 5.88 -104.93 -0.62 -3.31 16 5 C -0.10 -2.22 9.58 -39.20 -0.38 -2.60 16 6 C -0.08 -1.50 9.58 -39.25 -0.38 -1.88 16 7 C -0.15 -2.74 5.88 -104.88 -0.62 -3.36 16 8 C 0.58 9.54 7.81 -12.22 -0.10 9.44 16 9 O -0.54 -10.39 16.68 5.35 0.09 -10.30 16 10 N -0.62 -7.08 3.34 -176.54 -0.59 -7.67 16 11 C 0.09 0.73 4.89 -2.87 -0.01 0.72 16 12 C -0.12 -0.45 6.35 -25.51 -0.16 -0.61 16 13 C -0.10 -0.38 0.93 -154.49 -0.14 -0.52 16 14 C -0.08 -0.01 7.01 -26.53 -0.19 -0.19 16 15 C -0.17 -0.47 3.18 -89.57 -0.29 -0.76 16 16 C 0.39 0.91 9.52 37.15 0.35 1.27 16 17 O -0.70 -10.27 16.57 -57.73 -0.96 -11.23 16 18 O -0.74 -11.36 17.78 -57.73 -1.03 -12.39 16 19 C -0.11 -0.54 6.95 -26.41 -0.18 -0.72 16 20 C 0.13 1.06 6.15 -3.12 -0.02 1.04 16 21 C -0.14 -2.39 8.58 -39.24 -0.34 -2.73 16 22 C -0.10 -2.08 9.58 -39.20 -0.38 -2.46 16 23 H 0.13 3.11 7.63 -52.48 -0.40 2.71 16 24 H 0.13 2.34 7.66 -52.49 -0.40 1.94 16 25 H 0.09 0.75 6.65 -51.93 -0.35 0.40 16 26 H 0.08 0.67 6.81 -51.93 -0.35 0.32 16 27 H 0.09 0.20 8.00 -51.93 -0.42 -0.21 16 28 H 0.09 0.22 8.14 -51.93 -0.42 -0.21 16 29 H 0.10 -0.27 8.10 -51.93 -0.42 -0.69 16 30 H 0.10 -0.05 8.12 -51.93 -0.42 -0.48 16 31 H 0.14 0.74 7.78 -51.93 -0.40 0.34 16 32 H 0.14 -0.21 8.14 -51.93 -0.42 -0.63 16 33 H 0.14 -0.14 7.88 -51.93 -0.41 -0.55 16 34 H 0.33 4.45 8.90 45.56 0.41 4.86 16 35 H 0.33 4.51 8.90 45.56 0.41 4.92 16 36 H 0.09 0.79 8.13 -51.93 -0.42 0.36 16 37 H 0.10 0.28 7.83 -51.93 -0.41 -0.12 16 38 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 39 H 0.08 0.81 8.04 -51.93 -0.42 0.39 16 40 H 0.15 1.85 2.74 -58.45 -0.16 1.69 16 41 H 0.13 2.80 7.63 -52.49 -0.40 2.40 16 LS Contribution 343.96 15.07 5.18 5.18 Total: -1.00 -50.00 343.96 -7.00 -57.00 By element: Atomic # 1 Polarization: 23.39 SS G_CDS: -5.84 Total: 17.55 kcal Atomic # 6 Polarization: 13.70 SS G_CDS: -3.15 Total: 10.54 kcal Atomic # 7 Polarization: -7.08 SS G_CDS: -0.59 Total: -7.67 kcal Atomic # 8 Polarization: -80.00 SS G_CDS: -2.60 Total: -82.60 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -50.00 -7.00 -57.00 kcal The number of atoms in the molecule is 41 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. REAL300009850841.mol2 42 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 51.844 kcal (2) G-P(sol) polarization free energy of solvation -49.997 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 1.846 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.998 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.996 kcal (6) G-S(sol) free energy of system = (1) + (5) -5.152 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.90 seconds