Wall clock time and date at job start Mon Jan 13 2020 22:13:43 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 1.21921 * 1 3 3 O 1.21924 * 120.00051 * 2 1 4 4 C 1.50697 * 120.00192 * 180.02562 * 2 1 3 5 5 N 1.46504 * 109.47143 * 359.97438 * 4 2 1 6 6 C 1.35434 * 119.47179 * 90.00045 * 5 4 2 7 7 C 1.35754 * 121.23007 * 179.72362 * 6 5 4 8 8 C 1.39471 * 120.13103 * 0.27877 * 7 6 5 9 9 C 1.39335 * 118.95757 * 359.97438 * 8 7 6 10 10 C 1.47087 * 120.58075 * 180.02562 * 9 8 7 11 11 O 1.21647 * 120.00281 * 314.61602 * 10 9 8 12 12 N 1.34779 * 119.99658 * 134.61356 * 10 9 8 13 13 C 1.46925 * 120.63025 * 4.90146 * 12 10 9 14 14 C 1.52765 * 109.00529 * 233.58377 * 13 12 10 15 15 C 1.53042 * 109.37989 * 305.58083 * 14 13 12 16 16 C 1.53042 * 109.53328 * 61.24490 * 15 14 13 17 17 C 1.53002 * 109.49783 * 178.68016 * 16 15 14 18 Xx 1.56992 * 109.47406 * 184.83790 * 17 16 15 19 18 O 1.42002 * 120.00114 * 359.97438 * 18 17 16 20 19 O 1.42005 * 120.00177 * 180.02562 * 18 17 16 21 20 C 1.46918 * 120.62890 * 185.17460 * 12 10 9 22 21 C 1.34650 * 119.47100 * 270.23951 * 5 4 2 23 22 O 1.21889 * 120.10666 * 0.02562 * 22 5 4 24 23 H 1.09005 * 109.47359 * 239.99804 * 4 2 1 25 24 H 1.09000 * 109.47129 * 119.99757 * 4 2 1 26 25 H 1.08006 * 119.38308 * 0.02562 * 6 5 4 27 26 H 1.08003 * 119.93056 * 180.25757 * 7 6 5 28 27 H 1.08000 * 120.51454 * 180.02562 * 8 7 6 29 28 H 1.09001 * 109.58794 * 353.41289 * 13 12 10 30 29 H 1.09000 * 109.59161 * 113.84026 * 13 12 10 31 30 H 1.09002 * 109.56121 * 185.55075 * 14 13 12 32 31 H 1.08992 * 109.36406 * 65.49487 * 14 13 12 33 32 H 1.08998 * 109.46217 * 301.22389 * 15 14 13 34 33 H 1.09001 * 109.44863 * 181.25072 * 15 14 13 35 34 H 1.09006 * 109.49886 * 58.58534 * 16 15 14 36 35 H 1.09005 * 109.47208 * 304.84155 * 17 16 15 37 36 H 1.09000 * 109.47163 * 64.83664 * 17 16 15 38 37 H 0.96702 * 114.00131 * 179.97438 * 19 18 17 39 38 H 0.96703 * 114.00082 * 179.97438 * 20 18 17 40 39 H 1.09005 * 109.58966 * 246.15770 * 21 12 10 41 40 H 1.09002 * 109.58990 * 6.58304 * 21 12 10 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 7 1.0208 -2.4186 -0.0005 6 6 0.5873 -2.9249 -1.1795 7 6 -0.2901 -3.9599 -1.2210 8 6 -0.7684 -4.5202 -0.0368 9 6 -0.3309 -4.0011 1.1800 10 6 -0.8118 -4.5652 2.4504 11 8 -1.9955 -4.8014 2.6018 12 7 0.0590 -4.8205 3.4469 13 6 1.4732 -4.4424 3.3204 14 6 2.3421 -5.6702 3.5872 15 6 1.9706 -6.2699 4.9453 16 6 0.5045 -6.7083 4.9273 17 6 0.1430 -7.3376 6.2742 18 8 -2.0826 -7.7704 5.0213 19 8 -1.8872 -8.5327 7.3515 20 6 -0.3865 -5.4874 4.6779 21 6 0.5870 -2.9192 1.1718 22 8 0.9848 -2.4472 2.2229 23 1 2.5995 -1.3632 0.8894 24 1 2.5994 -1.3624 -0.8906 25 1 0.9503 -2.5003 -2.1039 26 1 -0.6187 -4.3499 -2.1731 27 1 -1.4663 -5.3440 -0.0626 28 1 1.6640 -4.0735 2.3126 29 1 1.7103 -3.6655 4.0471 30 1 3.3927 -5.3795 3.5929 31 1 2.1731 -6.4096 2.8045 32 1 2.1165 -5.5220 5.7247 33 1 2.6052 -7.1329 5.1468 34 1 0.3527 -7.4381 4.1319 35 1 0.8348 -8.1513 6.4925 36 1 0.2111 -6.5830 7.0578 37 1 -2.9719 -8.1456 5.0798 38 1 -2.7929 -8.8446 7.2187 39 1 -0.3042 -4.7974 5.5177 40 1 -1.4223 -5.8077 4.5656 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=WATER REAL300009850761.mol2 41 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 22:13:43 Heat of formation + Delta-G solvation = -105.409924 kcal Electronic energy + Delta-G solvation = -29050.517872 eV Core-core repulsion = 24678.268948 eV Total energy + Delta-G solvation = -4372.248924 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.144 amu Computer time = 0.94 seconds Orbital eigenvalues (eV) -42.82269 -41.06751 -39.58039 -38.90870 -38.18393 -35.57731 -35.05117 -34.75394 -33.02755 -32.63454 -32.17042 -31.23898 -29.25555 -27.98052 -26.86779 -25.17850 -23.98652 -23.25941 -21.97474 -20.92513 -20.29227 -19.24549 -18.49861 -17.88441 -17.49133 -17.17593 -16.99627 -16.35016 -16.30326 -16.00417 -15.82858 -15.62768 -15.33951 -15.22728 -15.03983 -14.93870 -14.64022 -14.50652 -14.29547 -13.99869 -13.65517 -13.47557 -13.29405 -13.05546 -12.88067 -12.40346 -12.11628 -11.94659 -11.79865 -11.50491 -11.03137 -10.91187 -10.88834 -10.79168 -10.57962 -10.46148 -9.87657 -9.84880 -9.71421 -8.96158 -6.30417 -1.95509 -0.46794 0.82424 1.44014 1.64599 1.90852 2.62017 2.74147 2.78939 3.18399 3.35430 3.50823 3.56192 3.67098 3.76631 3.84589 3.92123 3.95771 4.01388 4.01521 4.12185 4.14914 4.30984 4.46024 4.47400 4.52924 4.73413 4.76219 4.85149 4.90806 4.93898 4.94937 5.03967 5.15271 5.28194 5.51779 5.52418 5.99889 6.25302 6.60466 6.79564 6.86395 7.05505 7.80235 8.07405 Molecular weight = 310.14amu Principal moments of inertia in cm(-1) A = 0.021285 B = 0.004167 C = 0.003894 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1315.187166 B = 6717.591520 C = 7188.711413 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 0.465 3.535 3 O -0.731 6.731 4 C 0.040 3.960 5 N -0.463 5.463 6 C 0.173 3.827 7 C -0.236 4.236 8 C 0.064 3.936 9 C -0.322 4.322 10 C 0.581 3.419 11 O -0.586 6.586 12 N -0.595 5.595 13 C 0.101 3.899 14 C -0.129 4.129 15 C -0.088 4.088 16 C -0.151 4.151 17 C 0.407 3.593 18 O -0.733 6.733 19 O -0.806 6.806 20 C 0.096 3.904 21 C 0.517 3.483 22 O -0.579 6.579 23 H 0.105 0.895 24 H 0.145 0.855 25 H 0.201 0.799 26 H 0.202 0.798 27 H 0.158 0.842 28 H 0.082 0.918 29 H 0.063 0.937 30 H 0.114 0.886 31 H 0.071 0.929 32 H 0.106 0.894 33 H 0.137 0.863 34 H 0.112 0.888 35 H 0.206 0.794 36 H 0.184 0.816 37 H 0.324 0.676 38 H 0.321 0.679 39 H 0.082 0.918 40 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.836 -21.127 3.438 24.459 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 0.303 3.697 3 O -0.648 6.648 4 C -0.083 4.083 5 N -0.167 5.167 6 C 0.041 3.959 7 C -0.258 4.258 8 C 0.040 3.960 9 C -0.329 4.329 10 C 0.371 3.629 11 O -0.468 6.468 12 N -0.326 5.326 13 C -0.021 4.021 14 C -0.166 4.166 15 C -0.125 4.125 16 C -0.170 4.170 17 C 0.368 3.632 18 O -0.565 6.565 19 O -0.637 6.637 20 C -0.026 4.026 21 C 0.321 3.679 22 O -0.466 6.466 23 H 0.123 0.877 24 H 0.163 0.837 25 H 0.218 0.782 26 H 0.219 0.781 27 H 0.175 0.825 28 H 0.100 0.900 29 H 0.081 0.919 30 H 0.132 0.868 31 H 0.090 0.910 32 H 0.125 0.875 33 H 0.155 0.845 34 H 0.130 0.870 35 H 0.223 0.777 36 H 0.201 0.799 37 H 0.158 0.842 38 H 0.154 0.846 39 H 0.100 0.900 40 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges 12.825 -19.946 4.282 24.097 hybrid contribution -2.282 0.063 -0.168 2.289 sum 10.543 -19.883 4.114 22.878 Atomic orbital electron populations 1.90666 1.19746 1.91155 1.62312 1.19282 0.86498 0.88305 0.75573 1.90652 1.74328 1.36173 1.63695 1.22959 0.92483 0.86046 1.06822 1.45238 1.36435 1.27533 1.07519 1.23043 0.91720 0.91220 0.89883 1.21059 1.03546 1.00793 1.00379 1.22156 0.89416 0.94207 0.90173 1.20677 1.10746 1.05555 0.95898 1.17838 0.84932 0.76508 0.83631 1.90752 1.17577 1.56008 1.82466 1.47884 1.10299 1.58102 1.16290 1.22318 0.78359 0.97027 1.04347 1.21978 1.00789 0.96413 0.97456 1.21765 0.86676 1.04418 0.99644 1.22859 0.97494 0.97946 0.98671 1.32781 0.31999 0.99165 0.99264 1.93356 1.32625 1.81418 1.49141 1.93345 1.31253 1.86179 1.52913 1.21978 1.00801 0.93188 0.86627 1.16926 0.82760 0.85013 0.83185 1.90861 1.61377 1.63975 1.30384 0.87713 0.83722 0.78249 0.78137 0.82485 0.90025 0.91906 0.86766 0.91044 0.87533 0.84536 0.87034 0.77674 0.79894 0.84218 0.84583 0.90000 0.89630 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -50.68 17.33 19.05 0.33 -50.35 16 2 C 0.47 29.11 8.12 71.24 0.58 29.69 16 3 O -0.73 -50.91 18.00 19.04 0.34 -50.56 16 4 C 0.04 1.76 5.87 85.63 0.50 2.26 16 5 N -0.46 -18.17 2.06 -653.77 -1.35 -19.52 16 6 C 0.17 4.90 10.25 83.56 0.86 5.75 16 7 C -0.24 -5.51 9.99 21.99 0.22 -5.29 16 8 C 0.06 1.90 9.81 22.83 0.22 2.12 16 9 C -0.32 -12.45 5.24 -19.79 -0.10 -12.55 16 10 C 0.58 23.82 7.08 86.56 0.61 24.44 16 11 O -0.59 -28.21 16.43 -4.18 -0.07 -28.28 16 12 N -0.60 -18.96 2.97 -823.99 -2.44 -21.40 16 13 C 0.10 2.64 4.37 86.22 0.38 3.02 16 14 C -0.13 -1.55 6.06 30.53 0.19 -1.36 16 15 C -0.09 -0.29 5.17 30.62 0.16 -0.13 16 16 C -0.15 -1.72 2.05 -10.71 -0.02 -1.74 16 17 C 0.41 2.51 9.01 71.98 0.65 3.15 16 18 O -0.73 -26.65 14.58 -127.47 -1.86 -28.51 16 19 O -0.81 -28.41 17.78 -127.47 -2.27 -30.68 16 20 C 0.10 2.45 5.52 86.36 0.48 2.92 16 21 C 0.52 22.27 5.90 85.16 0.50 22.77 16 22 O -0.58 -27.93 12.29 -4.96 -0.06 -27.99 16 23 H 0.10 4.53 7.39 -2.38 -0.02 4.52 16 24 H 0.15 4.74 8.00 -2.39 -0.02 4.72 16 25 H 0.20 3.97 8.02 -2.91 -0.02 3.95 16 26 H 0.20 2.60 8.06 -2.91 -0.02 2.57 16 27 H 0.16 3.96 8.06 -2.91 -0.02 3.94 16 28 H 0.08 2.63 3.83 -9.61 -0.04 2.59 16 29 H 0.06 1.78 7.80 -2.39 -0.02 1.76 16 30 H 0.11 0.90 8.14 -2.39 -0.02 0.88 16 31 H 0.07 0.91 8.14 -2.39 -0.02 0.89 16 32 H 0.11 0.00 8.14 -2.39 -0.02 -0.02 16 33 H 0.14 -0.80 8.14 -2.39 -0.02 -0.82 16 34 H 0.11 1.75 8.04 -2.38 -0.02 1.73 16 35 H 0.21 -1.25 8.14 -2.38 -0.02 -1.27 16 36 H 0.18 -0.35 8.14 -2.39 -0.02 -0.36 16 37 H 0.32 11.56 8.90 -74.06 -0.66 10.90 16 38 H 0.32 10.97 8.90 -74.06 -0.66 10.32 16 39 H 0.08 1.77 8.14 -2.38 -0.02 1.75 16 40 H 0.09 3.08 4.83 -2.39 -0.01 3.07 16 Total: -1.00 -127.32 334.70 -3.81 -131.13 By element: Atomic # 1 Polarization: 52.76 SS G_CDS: -1.65 Total: 51.11 kcal Atomic # 6 Polarization: 69.84 SS G_CDS: 5.22 Total: 75.06 kcal Atomic # 7 Polarization: -37.13 SS G_CDS: -3.79 Total: -40.92 kcal Atomic # 8 Polarization: -212.80 SS G_CDS: -3.58 Total: -216.38 kcal Total: -127.32 -3.81 -131.13 kcal The number of atoms in the molecule is 40 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. REAL300009850761.mol2 41 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 25.720 kcal (2) G-P(sol) polarization free energy of solvation -127.323 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -101.604 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.806 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -131.129 kcal (6) G-S(sol) free energy of system = (1) + (5) -105.410 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.94 seconds