Wall clock time and date at job start Mon Jan 13 2020 21:58:17 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21924 * 1 3 3 O 1.21923 * 119.99432 * 2 1 4 4 C 1.50703 * 120.00019 * 180.02562 * 2 1 3 5 5 N 1.46492 * 109.47031 * 359.97438 * 4 2 1 6 6 C 1.45755 * 117.94525 * 90.00617 * 5 4 2 7 7 C 1.52915 * 110.49020 * 160.92071 * 6 5 4 8 8 C 1.53353 * 108.67417 * 50.75178 * 7 6 5 9 9 C 1.53069 * 108.42344 * 292.47265 * 8 7 6 10 10 C 1.50700 * 109.39960 * 169.02814 * 9 8 7 11 11 O 1.21286 * 120.00050 * 359.82588 * 10 9 8 12 12 N 1.34771 * 120.00016 * 179.82401 * 10 9 8 13 13 C 1.39678 * 120.00041 * 184.47197 * 12 10 9 14 14 C 1.37844 * 119.64778 * 144.80781 * 13 12 10 15 15 C 1.40285 * 119.56773 * 180.02562 * 14 13 12 16 16 C 1.40769 * 120.97482 * 179.97438 * 15 14 13 17 17 C 1.35720 * 119.99558 * 180.02562 * 16 15 14 18 18 C 1.40471 * 120.84739 * 359.97438 * 17 16 15 19 Xx 1.56992 * 119.72306 * 180.02562 * 18 17 16 20 19 O 1.41998 * 120.00234 * 179.97438 * 19 18 17 21 20 O 1.42006 * 119.99682 * 359.97438 * 19 18 17 22 21 C 1.38436 * 120.55788 * 0.02562 * 18 17 16 23 22 C 1.40173 * 119.50156 * 359.97438 * 22 18 17 24 23 C 1.40762 * 120.98685 * 179.72897 * 23 22 18 25 24 C 1.35869 * 119.90136 * 179.75191 * 24 23 22 26 25 C 1.33235 * 117.98423 * 270.07592 * 5 4 2 27 26 O 1.21275 * 118.16103 * 2.21591 * 26 5 4 28 27 H 1.08999 * 109.46610 * 239.99491 * 4 2 1 29 28 H 1.09003 * 109.46985 * 120.00273 * 4 2 1 30 29 H 1.09004 * 109.30189 * 40.61165 * 6 5 4 31 30 H 1.08997 * 109.30305 * 281.23555 * 6 5 4 32 31 H 1.09004 * 109.60724 * 290.99708 * 7 6 5 33 32 H 1.08997 * 109.60849 * 170.50850 * 7 6 5 34 33 H 1.08996 * 109.67314 * 172.73152 * 8 7 6 35 34 H 1.09003 * 109.70098 * 52.21780 * 8 7 6 36 35 H 1.09003 * 109.39820 * 288.84835 * 9 8 7 37 36 H 0.96994 * 120.00241 * 4.47298 * 12 10 9 38 37 H 1.08003 * 120.21926 * 359.97438 * 14 13 12 39 38 H 1.08001 * 119.99697 * 359.97438 * 16 15 14 40 39 H 1.08005 * 119.57833 * 179.97438 * 17 16 15 41 40 H 0.96708 * 113.99798 * 180.02562 * 20 19 18 42 41 H 0.96700 * 113.99530 * 180.02562 * 21 19 18 43 42 H 1.08001 * 120.25002 * 179.97438 * 22 18 17 44 43 H 1.07995 * 120.04790 * 0.02562 * 24 23 22 45 44 H 1.08002 * 119.55486 * 180.25865 * 25 24 23 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 1.9728 -1.3051 -0.0006 5 7 1.0208 -2.4186 -0.0005 6 6 0.5765 -2.9375 -1.2880 7 6 -0.0077 -4.3414 -1.1265 8 6 -1.0466 -4.3142 0.0011 9 6 -0.3187 -4.0609 1.3236 10 6 -1.3285 -3.7623 2.4016 11 8 -2.5121 -3.7499 2.1372 12 7 -0.9163 -3.5089 3.6595 13 6 -1.8543 -3.3245 4.6779 14 6 -1.5759 -3.7740 5.9509 15 6 -2.5193 -3.5884 6.9724 16 6 -2.2660 -4.0361 8.2827 17 6 -3.1931 -3.8466 9.2557 18 6 -4.4110 -3.2054 8.9750 19 8 -6.6972 -2.3515 9.8437 20 8 -5.1842 -3.4611 11.4341 21 6 -4.6902 -2.7535 7.6966 22 6 -3.7462 -2.9393 6.6772 23 6 -4.0000 -2.4973 5.3651 24 6 -3.0672 -2.6843 4.3950 25 6 0.6138 -2.8930 1.1762 26 8 1.0203 -2.3525 2.1828 27 1 2.5994 -1.3631 0.8893 28 1 2.5995 -1.3624 -0.8906 29 1 1.4239 -2.9766 -1.9726 30 1 -0.1852 -2.2756 -1.6999 31 1 0.7882 -5.0420 -0.8736 32 1 -0.4857 -4.6479 -2.0569 33 1 -1.5655 -5.2717 0.0452 34 1 -1.7656 -3.5153 -0.1808 35 1 0.2524 -4.9479 1.5982 36 1 0.0316 -3.4546 3.8576 37 1 -0.6378 -4.2666 6.1604 38 1 -1.3343 -4.5311 8.5135 39 1 -2.9918 -4.1932 10.2586 40 1 -7.2801 -2.2706 10.6111 41 1 -5.8918 -3.2897 12.0704 42 1 -5.6284 -2.2615 7.4862 43 1 -4.9330 -2.0064 5.1308 44 1 -3.2661 -2.3393 3.3911 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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=WATER REAL300009850714.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 21:58:17 Heat of formation + Delta-G solvation = -76.643723 kcal Electronic energy + Delta-G solvation = -33462.065497 eV Core-core repulsion = 28578.159407 eV Total energy + Delta-G solvation = -4883.906090 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.144 amu Computer time = 1.87 seconds Orbital eigenvalues (eV) -42.50745 -41.80220 -40.66763 -39.34381 -38.12716 -37.45093 -35.59828 -35.15421 -34.71791 -33.98957 -33.16315 -32.59503 -31.55959 -31.06709 -29.72029 -28.69982 -26.26810 -24.91664 -23.99208 -23.45629 -23.37888 -22.09588 -20.75388 -19.51633 -19.25756 -19.03538 -18.08806 -17.77916 -17.62546 -17.45117 -17.01824 -16.66333 -16.16528 -15.96922 -15.76031 -15.69226 -15.59074 -15.49829 -15.22276 -15.16883 -15.01022 -14.99173 -14.75174 -14.50869 -14.31169 -14.17203 -13.99147 -13.49805 -13.16663 -12.98828 -12.90010 -12.41680 -12.33892 -12.20148 -11.92933 -11.72350 -11.36433 -11.24535 -11.20301 -11.11928 -10.80916 -10.48818 -10.38920 -10.32633 -10.21652 -9.83885 -9.18170 -9.13187 -6.60017 -2.90098 -1.14524 -0.69046 0.45166 0.99238 1.39416 1.58901 1.92850 2.10082 2.58358 2.84675 2.94201 3.06922 3.24114 3.28743 3.37899 3.40780 3.62307 3.66880 3.82422 3.88058 3.98120 4.07388 4.16067 4.20113 4.29647 4.31758 4.38848 4.43160 4.53703 4.56275 4.63461 4.66105 4.70746 4.80058 4.85927 4.93563 5.01077 5.05210 5.07115 5.11138 5.18316 5.33129 5.35336 5.60358 6.15496 6.40143 6.47057 6.58578 6.85146 7.08649 7.94312 8.24796 Molecular weight = 358.14amu Principal moments of inertia in cm(-1) A = 0.017040 B = 0.002251 C = 0.002172 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1642.759553 B =12437.479543 C =12888.160674 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.459 3.541 3 O -0.748 6.748 4 C 0.062 3.938 5 N -0.567 5.567 6 C 0.097 3.903 7 C -0.116 4.116 8 C -0.105 4.105 9 C -0.109 4.109 10 C 0.532 3.468 11 O -0.538 6.538 12 N -0.655 5.655 13 C 0.164 3.836 14 C -0.114 4.114 15 C -0.032 4.032 16 C -0.009 4.009 17 C -0.115 4.115 18 C 0.322 3.678 19 O -0.755 6.755 20 O -0.730 6.730 21 C -0.076 4.076 22 C -0.035 4.035 23 C -0.073 4.073 24 C -0.118 4.118 25 C 0.512 3.488 26 O -0.591 6.591 27 H 0.087 0.913 28 H 0.110 0.890 29 H 0.101 0.899 30 H 0.038 0.962 31 H 0.105 0.895 32 H 0.119 0.881 33 H 0.114 0.886 34 H 0.046 0.954 35 H 0.181 0.819 36 H 0.431 0.569 37 H 0.189 0.811 38 H 0.228 0.772 39 H 0.187 0.813 40 H 0.331 0.669 41 H 0.334 0.666 42 H 0.176 0.824 43 H 0.158 0.842 44 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.712 -22.760 6.158 23.589 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 -0.639 6.639 2 C 0.298 3.702 3 O -0.667 6.667 4 C -0.063 4.063 5 N -0.296 5.296 6 C -0.025 4.025 7 C -0.153 4.153 8 C -0.143 4.143 9 C -0.133 4.133 10 C 0.320 3.680 11 O -0.414 6.414 12 N -0.302 5.302 13 C 0.069 3.931 14 C -0.135 4.135 15 C -0.033 4.033 16 C -0.026 4.026 17 C -0.133 4.133 18 C 0.316 3.684 19 O -0.586 6.586 20 O -0.562 6.562 21 C -0.093 4.093 22 C -0.036 4.036 23 C -0.091 4.091 24 C -0.137 4.137 25 C 0.300 3.700 26 O -0.474 6.474 27 H 0.106 0.894 28 H 0.128 0.872 29 H 0.119 0.881 30 H 0.057 0.943 31 H 0.124 0.876 32 H 0.137 0.863 33 H 0.132 0.868 34 H 0.065 0.935 35 H 0.198 0.802 36 H 0.273 0.727 37 H 0.206 0.794 38 H 0.245 0.755 39 H 0.204 0.796 40 H 0.166 0.834 41 H 0.169 0.831 42 H 0.194 0.806 43 H 0.176 0.824 44 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 0.958 -22.355 5.214 22.975 hybrid contribution -1.642 1.500 1.611 2.746 sum -0.684 -20.854 6.825 21.953 Atomic orbital electron populations 1.90576 1.19721 1.91422 1.62221 1.19658 0.86685 0.88758 0.75118 1.90605 1.74573 1.37309 1.64238 1.22227 0.92780 0.87318 1.04006 1.46866 1.43618 1.31997 1.07109 1.21798 1.00568 0.96532 0.83589 1.21925 0.99048 0.93818 1.00502 1.21587 0.97798 1.04296 0.90601 1.21549 0.95668 0.99094 0.96958 1.20475 0.89286 0.74996 0.83277 1.90693 1.18410 1.50638 1.81668 1.43652 1.11203 1.68403 1.06911 1.18190 0.90327 0.95232 0.89398 1.21192 1.01692 1.01500 0.89099 1.18310 0.92729 0.96965 0.95295 1.21539 0.98176 0.96483 0.86418 1.21402 0.86600 1.00251 1.05012 1.28624 0.69719 1.07264 0.62822 1.93463 1.46161 1.87273 1.31734 1.93448 1.40160 1.85965 1.36599 1.21769 1.02509 0.99185 0.85873 1.17605 0.92271 1.02451 0.91270 1.21014 1.00398 0.98217 0.89485 1.21177 0.94007 0.97753 1.00809 1.20004 0.81608 0.85223 0.83133 1.90605 1.58850 1.61168 1.36776 0.89439 0.87198 0.88127 0.94321 0.87622 0.86265 0.86770 0.93460 0.80205 0.72716 0.79411 0.75535 0.79639 0.83411 0.83096 0.80639 0.82403 0.85794 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.72 -51.41 17.32 19.04 0.33 -51.08 16 2 C 0.46 30.00 8.11 71.24 0.58 30.57 16 3 O -0.75 -54.77 18.00 19.05 0.34 -54.43 16 4 C 0.06 2.91 5.76 85.64 0.49 3.41 16 5 N -0.57 -21.40 2.30 -831.18 -1.91 -23.31 16 6 C 0.10 2.71 6.39 86.49 0.55 3.26 16 7 C -0.12 -1.88 6.02 30.68 0.18 -1.70 16 8 C -0.10 -2.19 4.78 30.74 0.15 -2.05 16 9 C -0.11 -2.58 2.79 -12.43 -0.03 -2.61 16 10 C 0.53 14.65 6.89 87.66 0.60 15.25 16 11 O -0.54 -17.37 13.19 -3.05 -0.04 -17.41 16 12 N -0.66 -15.28 4.89 -303.58 -1.48 -16.76 16 13 C 0.16 3.42 6.28 38.23 0.24 3.66 16 14 C -0.11 -1.34 9.69 22.67 0.22 -1.12 16 15 C -0.03 -0.36 5.74 -21.25 -0.12 -0.49 16 16 C -0.01 -0.05 9.73 22.30 0.22 0.17 16 17 C -0.12 -1.36 9.65 22.23 0.21 -1.14 16 18 C 0.32 6.71 9.78 22.86 0.22 6.93 16 19 O -0.76 -28.62 17.19 -127.47 -2.19 -30.81 16 20 O -0.73 -25.77 17.20 -127.47 -2.19 -27.96 16 21 C -0.08 -1.38 9.49 22.79 0.22 -1.16 16 22 C -0.04 -0.56 5.74 -21.28 -0.12 -0.69 16 23 C -0.07 -1.38 9.74 22.34 0.22 -1.16 16 24 C -0.12 -2.87 8.59 22.16 0.19 -2.68 16 25 C 0.51 18.15 7.00 87.73 0.61 18.77 16 26 O -0.59 -24.63 13.88 -3.02 -0.04 -24.67 16 27 H 0.09 4.08 7.20 -2.39 -0.02 4.06 16 28 H 0.11 4.32 7.86 -2.39 -0.02 4.30 16 29 H 0.10 2.23 7.92 -2.38 -0.02 2.21 16 30 H 0.04 1.34 8.14 -2.39 -0.02 1.33 16 31 H 0.11 1.10 8.12 -2.38 -0.02 1.08 16 32 H 0.12 1.30 8.14 -2.39 -0.02 1.28 16 33 H 0.11 1.66 8.14 -2.39 -0.02 1.65 16 34 H 0.05 1.39 7.72 -2.39 -0.02 1.37 16 35 H 0.18 2.32 8.14 -2.39 -0.02 2.30 16 36 H 0.43 9.08 7.27 -92.71 -0.67 8.41 16 37 H 0.19 0.63 8.06 -2.91 -0.02 0.60 16 38 H 0.23 -1.09 8.06 -2.91 -0.02 -1.12 16 39 H 0.19 1.96 7.73 -2.91 -0.02 1.94 16 40 H 0.33 10.99 8.90 -74.05 -0.66 10.33 16 41 H 0.33 10.37 8.90 -74.06 -0.66 9.71 16 42 H 0.18 3.35 7.73 -2.91 -0.02 3.33 16 43 H 0.16 2.45 8.06 -2.91 -0.02 2.43 16 44 H 0.12 3.85 6.19 -2.91 -0.02 3.83 16 Total: -1.00 -115.32 378.45 -4.85 -120.18 By element: Atomic # 1 Polarization: 61.33 SS G_CDS: -2.30 Total: 59.03 kcal Atomic # 6 Polarization: 62.60 SS G_CDS: 4.63 Total: 67.23 kcal Atomic # 7 Polarization: -36.68 SS G_CDS: -3.40 Total: -40.07 kcal Atomic # 8 Polarization: -202.57 SS G_CDS: -3.79 Total: -206.37 kcal Total: -115.32 -4.85 -120.18 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. REAL300009850714.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 43.533 kcal (2) G-P(sol) polarization free energy of solvation -115.323 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -71.790 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.854 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.177 kcal (6) G-S(sol) free energy of system = (1) + (5) -76.644 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.88 seconds