Wall clock time and date at job start Mon Jan 13 2020 18:16:59 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 1.21278 * 1 3 3 C 1.50701 * 120.00535 * 2 1 4 4 C 1.53003 * 109.46729 * 0.02562 * 3 2 1 5 5 C 1.50701 * 109.46729 * 179.97438 * 4 3 2 6 6 C 1.38065 * 120.14523 * 265.02057 * 5 4 3 7 7 C 1.38392 * 120.05899 * 179.97438 * 6 5 4 8 8 C 1.38377 * 120.38024 * 359.50305 * 7 6 5 9 9 C 1.37984 * 120.06821 * 0.78800 * 8 7 6 10 10 C 1.39094 * 120.14304 * 85.00471 * 5 4 3 11 Xx 1.57022 * 132.97244 * 0.03959 * 10 5 4 12 11 O 1.41999 * 126.48057 * 359.97438 * 11 10 5 13 12 O 1.42106 * 107.04126 * 179.72191 * 11 10 5 14 13 C 1.42657 * 108.78440 * 0.25976 * 13 11 10 15 14 N 1.34781 * 119.99425 * 180.02562 * 2 1 3 16 15 C 1.47152 * 120.97733 * 179.71525 * 15 2 1 17 16 C 1.52873 * 108.60891 * 230.49600 * 16 15 2 18 17 O 1.42964 * 109.29752 * 307.94055 * 17 16 15 19 18 C 1.42955 * 114.16783 * 62.44604 * 18 17 16 20 19 C 1.50700 * 109.55389 * 177.46834 * 19 18 17 21 20 N 1.32107 * 126.53291 * 44.45925 * 20 19 18 22 21 N 1.28943 * 107.64255 * 179.86835 * 21 20 19 23 22 N 1.28794 * 108.89252 * 0.39931 * 22 21 20 24 23 N 1.28945 * 108.88664 * 359.74945 * 23 22 21 25 24 C 1.47147 * 120.98424 * 359.97438 * 15 2 1 26 25 H 1.09001 * 109.46815 * 240.00410 * 3 2 1 27 26 H 1.08993 * 109.47283 * 120.00016 * 3 2 1 28 27 H 1.08997 * 109.47152 * 59.99763 * 4 3 2 29 28 H 1.09001 * 109.46860 * 299.99676 * 4 3 2 30 29 H 1.07997 * 119.97015 * 0.02562 * 6 5 4 31 30 H 1.08001 * 119.81115 * 180.02562 * 7 6 5 32 31 H 1.07994 * 119.96292 * 179.89089 * 8 7 6 33 32 H 0.96700 * 114.00257 * 179.71432 * 12 11 10 34 33 H 1.09000 * 109.50117 * 119.99170 * 14 13 11 35 34 H 1.08999 * 109.50290 * 240.05980 * 14 13 11 36 35 H 1.09004 * 109.68540 * 350.28312 * 16 15 2 37 36 H 1.09009 * 109.68388 * 110.83129 * 16 15 2 38 37 H 1.08998 * 109.58649 * 187.92672 * 17 16 15 39 38 H 1.09004 * 109.41001 * 67.84557 * 17 16 15 40 39 H 1.08999 * 109.51412 * 57.34663 * 19 18 17 41 40 H 1.08999 * 109.68196 * 249.16985 * 25 15 2 42 41 H 1.08998 * 109.68333 * 9.72375 * 25 15 2 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7258 3.7730 0.0013 6 6 1.9828 4.4247 1.1910 7 6 2.6755 5.6228 1.1896 8 6 3.1237 6.1706 0.0005 9 6 2.8675 5.5313 -1.1951 10 6 2.1657 4.3262 -1.1967 11 8 1.4167 2.6882 -3.1689 12 8 2.6943 4.8570 -3.4840 13 6 3.1994 5.8755 -2.6223 14 7 1.8866 -1.1673 -0.0005 15 6 3.3579 -1.1926 -0.0068 16 6 3.8250 -2.1247 -1.1248 17 8 3.1683 -3.3877 -0.9922 18 6 1.7463 -3.3247 -1.1247 19 6 1.1689 -4.7135 -1.0301 20 7 1.4991 -5.6443 -0.1527 21 7 0.7814 -6.6866 -0.3999 22 7 0.0199 -6.4389 -1.4087 23 7 0.2403 -5.2341 -1.8121 24 6 1.1727 -2.4540 -0.0005 25 1 2.5930 1.3627 -0.8900 26 1 2.5930 1.3627 0.8899 27 1 0.3458 2.4101 0.8908 28 1 0.3452 2.4105 -0.8892 29 1 1.6438 3.9987 2.1237 30 1 2.8748 6.1289 2.1226 31 1 3.6621 7.1067 0.0071 32 1 1.4480 2.5848 -4.1299 33 1 4.2810 5.9461 -2.7373 34 1 2.7429 6.8308 -2.8814 35 1 3.7416 -0.1878 -0.1837 36 1 3.7229 -1.5619 0.9517 37 1 4.9036 -2.2662 -1.0558 38 1 3.5766 -1.6848 -2.0907 39 1 1.4895 -2.8888 -2.0902 40 1 1.3141 -2.9523 0.9585 41 1 0.1100 -2.2843 -0.1734 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019702433.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 18:16:59 Heat of formation + Delta-G solvation = 85.591474 kcal Electronic energy + Delta-G solvation = -29911.664924 eV Core-core repulsion = 25448.569053 eV Total energy + Delta-G solvation = -4463.095871 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.146 amu Computer time = 1.77 seconds Orbital eigenvalues (eV) -43.53920 -41.62794 -41.03397 -39.56254 -36.53912 -35.99943 -35.11411 -33.90712 -33.04792 -33.02736 -31.95178 -31.40375 -30.81034 -28.91175 -26.73469 -26.47633 -25.13629 -23.76399 -23.01262 -22.73813 -21.93811 -21.65247 -20.22836 -18.63830 -17.79304 -17.43100 -17.26378 -16.95633 -16.89268 -16.57422 -16.41859 -16.01212 -15.98057 -15.77564 -15.57721 -15.23404 -15.03781 -14.81102 -14.55035 -14.44551 -14.20565 -13.91486 -13.78313 -13.53534 -13.31200 -12.99686 -12.84959 -12.52480 -12.46663 -12.23162 -11.92941 -11.47405 -11.44531 -11.30485 -11.04044 -10.84378 -10.84074 -10.83165 -10.55915 -10.26517 -10.01901 -9.91669 -9.69690 -6.86477 -2.87399 -0.56038 -0.32945 1.39949 1.58834 1.92240 2.01626 2.08613 2.61431 2.72814 2.96628 3.19283 3.43131 3.51020 3.54760 3.60988 3.74226 3.79398 3.83882 3.93737 3.99408 4.13795 4.15841 4.22461 4.29230 4.40935 4.44204 4.48718 4.53197 4.55660 4.67194 4.70221 4.82678 4.83815 4.93492 4.99361 5.01035 5.05829 5.13558 5.31634 5.48518 5.53560 5.65710 6.05280 6.14096 6.20764 6.29994 6.95063 8.86493 Molecular weight = 331.15amu Principal moments of inertia in cm(-1) A = 0.020803 B = 0.002697 C = 0.002615 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1345.661847 B =10379.963011 C =10704.751817 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.585 6.585 2 C 0.512 3.488 3 C -0.121 4.121 4 C -0.069 4.069 5 C -0.080 4.080 6 C -0.059 4.059 7 C -0.061 4.061 8 C -0.069 4.069 9 C -0.077 4.077 10 C 0.263 3.737 11 O -0.676 6.676 12 O -0.544 6.544 13 C 0.074 3.926 14 N -0.613 5.613 15 C 0.072 3.928 16 C 0.033 3.967 17 O -0.385 6.385 18 C 0.209 3.791 19 C 0.065 3.935 20 N -0.375 5.375 21 N -0.212 5.212 22 N -0.211 5.211 23 N -0.401 5.401 24 C 0.111 3.889 25 H 0.097 0.903 26 H 0.151 0.849 27 H 0.115 0.885 28 H 0.053 0.947 29 H 0.208 0.792 30 H 0.212 0.788 31 H 0.210 0.790 32 H 0.339 0.661 33 H 0.086 0.914 34 H 0.081 0.919 35 H 0.137 0.863 36 H 0.101 0.899 37 H 0.145 0.855 38 H 0.052 0.948 39 H 0.062 0.938 40 H 0.074 0.926 41 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.100 37.979 13.339 42.652 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 -0.465 6.465 2 C 0.303 3.697 3 C -0.160 4.160 4 C -0.107 4.107 5 C -0.080 4.080 6 C -0.076 4.076 7 C -0.078 4.078 8 C -0.086 4.086 9 C -0.077 4.077 10 C 0.254 3.746 11 O -0.507 6.507 12 O -0.491 6.491 13 C -0.007 4.007 14 N -0.347 5.347 15 C -0.049 4.049 16 C -0.044 4.044 17 O -0.303 6.303 18 C 0.147 3.853 19 C -0.218 4.218 20 N -0.240 5.240 21 N -0.204 5.204 22 N -0.202 5.202 23 N -0.266 5.266 24 C -0.014 4.014 25 H 0.115 0.885 26 H 0.169 0.831 27 H 0.133 0.867 28 H 0.072 0.928 29 H 0.225 0.775 30 H 0.229 0.771 31 H 0.227 0.773 32 H 0.173 0.827 33 H 0.104 0.896 34 H 0.098 0.902 35 H 0.155 0.845 36 H 0.119 0.881 37 H 0.163 0.837 38 H 0.071 0.929 39 H 0.080 0.920 40 H 0.092 0.908 41 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 13.066 36.721 14.018 41.420 hybrid contribution -0.555 -0.491 -2.582 2.687 sum 12.511 36.229 11.436 39.998 Atomic orbital electron populations 1.90700 1.16266 1.87812 1.51683 1.21395 0.87737 0.86142 0.74433 1.21713 0.98857 0.88420 1.07009 1.20376 0.96835 0.88140 1.05310 1.20825 1.00503 0.99767 0.86915 1.21943 0.97624 0.94777 0.93280 1.22256 0.91689 0.93294 1.00519 1.21715 0.99183 1.01479 0.86251 1.22955 0.96893 0.88982 0.98885 1.30255 1.07049 0.87624 0.49667 1.93422 1.83223 1.49964 1.24082 1.95060 1.78745 1.41123 1.34175 1.20934 0.99908 0.94475 0.85372 1.48306 1.08494 1.04614 1.73279 1.22730 0.77369 1.03552 1.01224 1.23349 0.99696 0.83385 0.97976 1.88062 1.17113 1.31827 1.93335 1.19665 0.81619 0.86546 0.97486 1.25381 1.00572 0.99299 0.96560 1.74591 1.24051 0.98853 1.26460 1.77914 1.07497 1.21357 1.13676 1.77921 1.22969 1.08802 1.10547 1.74592 1.19236 1.04699 1.28075 1.21774 0.97235 0.83755 0.98641 0.88472 0.83119 0.86668 0.92786 0.77529 0.77073 0.77323 0.82658 0.89618 0.90152 0.84518 0.88118 0.83712 0.92946 0.92005 0.90800 0.90780 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.58 -23.21 15.45 -3.02 -0.05 -23.26 16 2 C 0.51 15.34 7.71 87.66 0.68 16.02 16 3 C -0.12 -2.14 4.06 29.85 0.12 -2.02 16 4 C -0.07 -1.23 4.62 29.85 0.14 -1.09 16 5 C -0.08 -0.82 5.16 -19.70 -0.10 -0.92 16 6 C -0.06 0.11 9.68 22.27 0.22 0.32 16 7 C -0.06 0.42 10.04 22.34 0.22 0.64 16 8 C -0.07 0.19 10.04 22.24 0.22 0.41 16 9 C -0.08 -0.76 6.31 -19.69 -0.12 -0.88 16 10 C 0.26 4.65 9.97 22.77 0.23 4.88 16 11 O -0.68 -27.33 17.75 -128.58 -2.28 -29.62 16 12 O -0.54 -18.62 15.05 -128.58 -1.94 -20.55 16 13 C 0.07 1.33 7.74 71.18 0.55 1.88 16 14 N -0.61 -18.75 3.03 -818.10 -2.47 -21.23 16 15 C 0.07 1.49 6.51 86.21 0.56 2.05 16 16 C 0.03 0.85 6.97 71.94 0.50 1.35 16 17 O -0.39 -15.95 10.37 -148.98 -1.54 -17.49 16 18 C 0.21 9.83 3.33 29.96 0.10 9.92 16 19 C 0.07 3.87 7.25 138.59 1.00 4.87 16 20 N -0.37 -23.67 12.43 -51.29 -0.64 -24.31 16 21 N -0.21 -14.10 13.47 37.02 0.50 -13.61 16 22 N -0.21 -14.13 13.47 37.02 0.50 -13.63 16 23 N -0.40 -25.96 12.43 -51.29 -0.64 -26.59 16 24 C 0.11 4.59 5.92 86.37 0.51 5.10 16 25 H 0.10 1.90 7.65 -2.39 -0.02 1.88 16 26 H 0.15 1.03 8.02 -2.39 -0.02 1.01 16 27 H 0.12 1.60 8.01 -2.39 -0.02 1.59 16 28 H 0.05 1.56 7.29 -2.39 -0.02 1.54 16 29 H 0.21 -1.75 8.06 -2.91 -0.02 -1.77 16 30 H 0.21 -3.34 8.06 -2.91 -0.02 -3.36 16 31 H 0.21 -2.19 8.06 -2.91 -0.02 -2.21 16 32 H 0.34 12.93 9.30 -74.06 -0.69 12.24 16 33 H 0.09 1.18 8.14 -2.39 -0.02 1.16 16 34 H 0.08 1.16 8.14 -2.39 -0.02 1.14 16 35 H 0.14 1.57 6.05 -2.39 -0.01 1.56 16 36 H 0.10 1.78 8.14 -2.38 -0.02 1.76 16 37 H 0.15 2.67 8.14 -2.39 -0.02 2.65 16 38 H 0.05 1.40 8.14 -2.38 -0.02 1.38 16 39 H 0.06 2.95 8.14 -2.39 -0.02 2.93 16 40 H 0.07 3.15 8.14 -2.39 -0.02 3.13 16 41 H 0.07 3.44 7.08 -2.39 -0.02 3.43 16 Total: -1.00 -112.95 353.32 -4.73 -117.69 By element: Atomic # 1 Polarization: 31.06 SS G_CDS: -1.00 Total: 30.06 kcal Atomic # 6 Polarization: 37.72 SS G_CDS: 4.83 Total: 42.55 kcal Atomic # 7 Polarization: -96.62 SS G_CDS: -2.75 Total: -99.37 kcal Atomic # 8 Polarization: -85.11 SS G_CDS: -5.81 Total: -90.92 kcal Total: -112.95 -4.73 -117.69 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. REAL300019702433.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 203.279 kcal (2) G-P(sol) polarization free energy of solvation -112.955 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 90.324 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.733 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.687 kcal (6) G-S(sol) free energy of system = (1) + (5) 85.591 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.78 seconds