Wall clock time and date at job start Mon Jan 13 2020 22:44:37 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 1.21926 * 1 3 3 O 1.21925 * 120.00207 * 2 1 4 4 C 1.50703 * 119.99558 * 179.97438 * 2 1 3 5 5 O 1.42897 * 109.47060 * 359.97438 * 4 2 1 6 6 C 1.42903 * 113.99890 * 180.02562 * 5 4 2 7 7 C 1.50697 * 109.47613 * 180.02562 * 6 5 4 8 8 C 1.36092 * 126.52385 * 89.99534 * 7 6 5 9 9 C 1.47422 * 126.45113 * 0.02562 * 8 7 6 10 10 O 1.21614 * 119.99814 * 359.97438 * 9 8 7 11 11 N 1.34773 * 119.99796 * 180.02562 * 9 8 7 12 12 C 1.47533 * 125.66096 * 359.96891 * 11 9 8 13 13 C 1.55140 * 104.99489 * 203.95075 * 12 11 9 14 14 C 1.53949 * 101.42579 * 324.25884 * 13 12 11 15 15 C 1.52502 * 115.78268 * 264.92010 * 14 13 12 16 16 C 1.54016 * 86.68039 * 217.22358 * 15 14 13 17 17 C 1.53000 * 113.57174 * 139.07973 * 16 15 14 18 Xx 1.57000 * 109.46844 * 176.41083 * 17 16 15 19 18 O 1.42010 * 119.99867 * 269.99995 * 18 17 16 20 19 O 1.41997 * 120.00475 * 90.00188 * 18 17 16 21 20 C 1.52656 * 115.85673 * 163.34396 * 14 13 12 22 21 C 1.47346 * 125.65710 * 180.02562 * 11 9 8 23 22 N 1.36070 * 107.10104 * 180.28034 * 8 7 6 24 23 C 1.29936 * 108.47608 * 359.60255 * 23 8 7 25 24 O 1.34057 * 109.24328 * 0.40289 * 24 23 8 26 25 H 1.09002 * 109.46636 * 239.99984 * 4 2 1 27 26 H 1.08997 * 109.46741 * 120.00499 * 4 2 1 28 27 H 1.08994 * 109.47154 * 59.99860 * 6 5 4 29 28 H 1.09007 * 109.46851 * 300.00147 * 6 5 4 30 29 H 1.08999 * 110.33834 * 322.83144 * 12 11 9 31 30 H 1.09003 * 110.33104 * 85.07460 * 12 11 9 32 31 H 1.08998 * 111.03138 * 206.22118 * 13 12 11 33 32 H 1.09005 * 111.03076 * 82.29584 * 13 12 11 34 33 H 1.09002 * 113.67730 * 102.78272 * 15 14 13 35 34 H 1.09002 * 113.76982 * 331.68644 * 15 14 13 36 35 H 1.08998 * 113.57483 * 269.78456 * 16 15 14 37 36 H 1.09002 * 109.47398 * 296.41083 * 17 16 15 38 37 H 1.09001 * 109.47194 * 56.41263 * 17 16 15 39 38 H 0.96698 * 113.99746 * 179.97438 * 19 18 17 40 39 H 0.96694 * 114.00576 * 179.97438 * 20 18 17 41 40 H 1.09005 * 113.67894 * 28.28861 * 21 14 13 42 41 H 1.09006 * 113.72631 * 257.13346 * 21 14 13 43 42 H 1.08996 * 109.97893 * 58.65740 * 22 11 9 44 43 H 1.09004 * 109.96946 * 297.38072 * 22 11 9 45 44 H 1.08002 * 125.38125 * 180.12117 * 24 23 8 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0006 5 8 1.0440 -2.3912 0.0017 6 6 1.6585 -3.6814 0.0029 7 6 0.5918 -4.7459 0.0033 8 6 0.0189 -5.3189 -1.0901 9 6 0.3252 -5.0153 -2.4998 10 8 1.1641 -4.1784 -2.7732 11 7 -0.3253 -5.6646 -3.4856 12 6 -1.3614 -6.6978 -3.2973 13 6 -1.3371 -7.5336 -4.6041 14 6 -1.0376 -6.4486 -5.6545 15 6 -2.2528 -5.8516 -6.3564 16 6 -1.3868 -5.8138 -7.6295 17 6 -2.1414 -6.2259 -8.8951 18 8 -1.1632 -4.8352 -10.8497 19 8 -0.3850 -7.1503 -10.5599 20 6 -0.5527 -6.9517 -7.0117 21 6 -0.1186 -5.4612 -4.9302 22 7 -0.8941 -6.2205 -0.6372 23 6 -0.8759 -6.2079 0.6619 24 8 0.0253 -5.3089 1.0824 25 1 2.5993 -1.3625 0.8906 26 1 2.5993 -1.3633 -0.8893 27 1 2.2786 -3.7876 0.8929 28 1 2.2786 -3.7893 -0.8871 29 1 -1.1182 -7.3267 -2.4409 30 1 -2.3386 -6.2340 -3.1624 31 1 -2.3049 -7.9999 -4.7883 32 1 -0.5437 -8.2805 -4.5760 33 1 -2.5308 -4.8646 -5.9867 34 1 -3.1004 -6.5336 -6.4235 35 1 -0.8321 -4.8836 -7.7519 36 1 -2.4554 -7.2661 -8.8086 37 1 -3.0185 -5.5906 -9.0183 38 1 -0.5542 -4.8319 -11.6008 39 1 0.1594 -6.9570 -11.3353 40 1 -0.9159 -7.9479 -7.2646 41 1 0.5209 -6.8394 -7.1630 42 1 0.9210 -5.6610 -5.1895 43 1 -0.3811 -4.4392 -5.2036 44 1 -1.4928 -6.8212 1.3020 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300009850850.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 22:44:37 Heat of formation + Delta-G solvation = -58.538599 kcal Electronic energy + Delta-G solvation = -31866.784908 eV Core-core repulsion = 27022.348666 eV Total energy + Delta-G solvation = -4844.436242 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 340.159 amu Computer time = 2.23 seconds Orbital eigenvalues (eV) -43.50437 -41.44479 -39.20764 -37.63874 -36.49319 -36.10057 -34.91303 -32.16970 -31.91843 -31.60534 -31.37233 -31.26146 -29.79668 -27.87255 -26.84112 -26.75749 -25.26921 -24.27589 -23.11519 -21.89626 -21.35796 -19.94321 -19.26167 -18.09994 -17.76306 -17.05852 -16.67215 -16.49918 -16.09830 -15.62809 -15.52009 -15.39950 -15.11130 -14.93353 -14.84377 -14.45263 -14.33726 -14.05845 -13.82937 -13.67592 -13.25936 -13.14359 -13.10175 -12.94070 -12.82800 -12.71872 -12.55499 -12.41034 -11.83171 -11.50419 -11.45375 -11.31252 -11.20279 -11.04156 -10.98363 -10.59740 -10.14855 -9.99664 -9.91656 -9.17280 -8.90096 -8.88285 -8.77750 -7.63258 -7.50170 -7.07272 -5.26762 -1.66501 1.00407 1.92666 2.41900 2.73301 3.12930 3.23066 3.29609 3.41823 3.63048 3.71795 3.76834 3.89205 4.08302 4.27408 4.34853 4.51002 4.65665 4.71480 4.78699 4.87233 4.91087 4.97855 5.16342 5.19469 5.24983 5.30918 5.36473 5.41676 5.44448 5.45832 5.49737 5.61742 5.68679 5.70567 5.81475 5.95575 6.19597 6.23971 6.70111 6.75797 7.18835 7.38005 7.56754 7.74083 7.85115 8.05485 10.51479 10.95775 Molecular weight = 340.16amu Principal moments of inertia in cm(-1) A = 0.011541 B = 0.002799 C = 0.002378 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2425.527263 B =10000.636178 C =11769.792132 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.501 3.499 3 O -0.694 6.694 4 C 0.000 4.000 5 O -0.347 6.347 6 C 0.126 3.874 7 C 0.067 3.933 8 C -0.061 4.061 9 C 0.619 3.381 10 O -0.514 6.514 11 N -0.610 5.610 12 C 0.104 3.896 13 C -0.119 4.119 14 C -0.095 4.095 15 C -0.088 4.088 16 C -0.179 4.179 17 C 0.391 3.609 18 O -0.726 6.726 19 O -0.726 6.726 20 C -0.111 4.111 21 C 0.131 3.869 22 N -0.468 5.468 23 C 0.176 3.824 24 O -0.189 6.189 25 H 0.047 0.953 26 H 0.052 0.948 27 H 0.063 0.937 28 H 0.098 0.902 29 H 0.102 0.898 30 H 0.069 0.931 31 H 0.087 0.913 32 H 0.084 0.916 33 H 0.103 0.897 34 H 0.103 0.897 35 H 0.144 0.856 36 H 0.138 0.862 37 H 0.138 0.862 38 H 0.328 0.672 39 H 0.327 0.673 40 H 0.101 0.899 41 H 0.091 0.909 42 H 0.080 0.920 43 H 0.077 0.923 44 H 0.255 0.745 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.782 -27.657 -8.394 30.208 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 -0.589 6.589 2 C 0.335 3.665 3 O -0.612 6.612 4 C -0.078 4.078 5 O -0.266 6.266 6 C 0.048 3.952 7 C 0.010 3.990 8 C -0.180 4.180 9 C 0.407 3.593 10 O -0.389 6.389 11 N -0.344 5.344 12 C -0.019 4.019 13 C -0.157 4.157 14 C -0.095 4.095 15 C -0.125 4.125 16 C -0.197 4.197 17 C 0.349 3.651 18 O -0.557 6.557 19 O -0.556 6.556 20 C -0.148 4.148 21 C 0.009 3.991 22 N -0.197 5.197 23 C -0.052 4.052 24 O -0.074 6.074 25 H 0.065 0.935 26 H 0.070 0.930 27 H 0.081 0.919 28 H 0.115 0.885 29 H 0.120 0.880 30 H 0.087 0.913 31 H 0.106 0.894 32 H 0.102 0.898 33 H 0.121 0.879 34 H 0.121 0.879 35 H 0.161 0.839 36 H 0.156 0.844 37 H 0.156 0.844 38 H 0.162 0.838 39 H 0.161 0.839 40 H 0.119 0.881 41 H 0.110 0.890 42 H 0.098 0.902 43 H 0.095 0.905 44 H 0.271 0.729 Dipole moment (debyes) X Y Z Total from point charges -10.007 -27.286 -7.592 30.038 hybrid contribution 1.728 0.078 -0.924 1.962 sum -8.279 -27.207 -8.517 29.687 Atomic orbital electron populations 1.90636 1.17667 1.90072 1.60532 1.17956 0.86641 0.85076 0.76854 1.90683 1.74238 1.32417 1.63818 1.24106 0.94185 0.90373 0.99159 1.88177 1.32423 1.10740 1.95266 1.20931 0.88969 0.82572 1.02698 1.23521 0.96598 0.95684 0.83179 1.21176 1.00475 1.01449 0.94948 1.16279 0.80650 0.80319 0.82030 1.90886 1.33064 1.32226 1.82678 1.48130 1.40319 1.40671 1.05323 1.22552 0.91377 0.89464 0.98491 1.22706 1.03033 0.96550 0.93409 1.21906 0.95787 0.96988 0.94839 1.23111 0.96789 1.04403 0.88177 1.24177 1.01742 1.04803 0.88980 1.31965 0.75009 1.03965 0.54203 1.93416 1.64978 1.46213 1.51088 1.93410 1.67445 1.44911 1.49835 1.23045 1.02324 0.97276 0.92183 1.21546 0.99380 0.98649 0.79511 1.70741 1.19086 1.19935 1.09970 1.28019 0.92687 0.93192 0.91298 1.84411 1.43329 1.43483 1.36220 0.93459 0.93009 0.91878 0.88468 0.88035 0.91287 0.89410 0.89759 0.87871 0.87873 0.83879 0.84446 0.84441 0.83795 0.83907 0.88065 0.89004 0.90194 0.90485 0.72931 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 O -0.68 -25.81 17.40 -26.63 -0.46 -26.27 16 2 C 0.50 17.58 8.13 36.01 0.29 17.88 16 3 O -0.69 -25.97 18.00 -20.23 -0.36 -26.33 16 4 C 0.00 0.01 6.50 36.01 0.23 0.24 16 5 O -0.35 -9.03 9.86 -55.08 -0.54 -9.57 16 6 C 0.13 2.41 5.93 36.00 0.21 2.63 16 7 C 0.07 1.16 7.07 -35.08 -0.25 0.91 16 8 C -0.06 -0.97 6.81 -83.02 -0.57 -1.54 16 9 C 0.62 10.23 7.85 -12.52 -0.10 10.13 16 10 O -0.51 -10.33 15.13 5.27 0.08 -10.25 16 11 N -0.61 -7.25 3.34 -172.04 -0.57 -7.82 16 12 C 0.10 0.84 6.15 -2.34 -0.01 0.83 16 13 C -0.12 -0.51 6.44 -25.10 -0.16 -0.67 16 14 C -0.09 -0.43 0.92 -154.42 -0.14 -0.57 16 15 C -0.09 -0.16 6.89 -26.46 -0.18 -0.35 16 16 C -0.18 -0.59 4.25 -89.58 -0.38 -0.97 16 17 C 0.39 1.17 8.98 37.16 0.33 1.51 16 18 O -0.73 -11.44 17.78 -57.73 -1.03 -12.47 16 19 O -0.73 -10.77 17.78 -57.73 -1.03 -11.79 16 20 C -0.11 -0.43 6.98 -26.37 -0.18 -0.62 16 21 C 0.13 1.20 6.23 -3.53 -0.02 1.18 16 22 N -0.47 -5.88 8.45 -11.48 -0.10 -5.98 16 23 C 0.18 1.84 13.19 51.96 0.69 2.52 16 24 O -0.19 -2.73 10.73 6.50 0.07 -2.66 16 25 H 0.05 1.15 8.14 -51.93 -0.42 0.73 16 26 H 0.05 1.32 8.14 -51.93 -0.42 0.90 16 27 H 0.06 1.03 8.14 -51.93 -0.42 0.61 16 28 H 0.10 1.82 6.48 -51.93 -0.34 1.49 16 29 H 0.10 0.90 6.17 -51.93 -0.32 0.58 16 30 H 0.07 0.56 8.14 -51.93 -0.42 0.14 16 31 H 0.09 0.16 7.98 -51.93 -0.41 -0.25 16 32 H 0.08 0.38 8.14 -51.93 -0.42 -0.04 16 33 H 0.10 0.29 8.04 -51.93 -0.42 -0.12 16 34 H 0.10 -0.12 7.99 -51.93 -0.41 -0.54 16 35 H 0.14 0.76 8.14 -51.93 -0.42 0.33 16 36 H 0.14 -0.10 7.88 -51.93 -0.41 -0.51 16 37 H 0.14 -0.03 8.14 -51.93 -0.42 -0.45 16 38 H 0.33 4.63 8.90 45.56 0.41 5.03 16 39 H 0.33 4.42 8.90 45.56 0.41 4.83 16 40 H 0.10 0.24 7.92 -51.93 -0.41 -0.17 16 41 H 0.09 0.53 8.01 -51.93 -0.42 0.12 16 42 H 0.08 0.78 7.99 -51.93 -0.41 0.36 16 43 H 0.08 0.77 7.89 -51.93 -0.41 0.36 16 44 H 0.26 1.07 8.06 -52.49 -0.42 0.65 16 LS Contribution 379.98 15.07 5.73 5.73 Total: -1.00 -55.27 379.98 -4.99 -60.26 By element: Atomic # 1 Polarization: 20.57 SS G_CDS: -6.53 Total: 14.03 kcal Atomic # 6 Polarization: 33.36 SS G_CDS: -0.24 Total: 33.12 kcal Atomic # 7 Polarization: -13.13 SS G_CDS: -0.67 Total: -13.80 kcal Atomic # 8 Polarization: -96.07 SS G_CDS: -3.27 Total: -99.35 kcal Total LS contribution 5.73 Total: 5.73 kcal Total: -55.27 -4.99 -60.26 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. REAL300009850850.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 1.726 kcal (2) G-P(sol) polarization free energy of solvation -55.271 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -53.545 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.994 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -60.265 kcal (6) G-S(sol) free energy of system = (1) + (5) -58.539 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.23 seconds