Wall clock time and date at job start Mon Jan 13 2020 20:34:50 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 1.21279 * 1 3 3 C 1.50700 * 120.00340 * 2 1 4 4 C 1.53006 * 109.47072 * 0.02562 * 3 2 1 5 5 C 1.50700 * 109.47072 * 180.02562 * 4 3 2 6 6 C 1.38065 * 120.14161 * 264.99482 * 5 4 3 7 7 C 1.38391 * 120.05793 * 179.97438 * 6 5 4 8 8 C 1.38373 * 120.37906 * 359.97438 * 7 6 5 9 9 C 1.37972 * 120.07178 * 359.97438 * 8 7 6 10 10 C 1.39089 * 120.14578 * 84.72162 * 5 4 3 11 Xx 1.57027 * 132.97120 * 0.59389 * 10 5 4 12 11 O 1.41996 * 126.47986 * 359.39973 * 11 10 5 13 12 O 1.42104 * 107.04149 * 179.59715 * 11 10 5 14 13 C 1.42658 * 108.78793 * 359.80546 * 13 11 10 15 14 N 1.34776 * 119.99916 * 180.02562 * 2 1 3 16 15 C 1.47077 * 120.88247 * 359.97438 * 15 2 1 17 16 C 1.53246 * 108.52284 * 128.79469 * 16 15 2 18 17 N 1.46898 * 109.33920 * 53.82904 * 17 16 15 19 18 C 1.38170 * 111.00021 * 172.74867 * 18 17 16 20 19 N 1.33228 * 126.71931 * 359.68437 * 19 18 17 21 20 N 1.28928 * 107.50186 * 179.87189 * 20 19 18 22 21 N 1.28703 * 109.21643 * 0.40649 * 21 20 19 23 22 N 1.28924 * 109.21703 * 359.74388 * 22 21 20 24 23 C 1.46897 * 111.27265 * 296.89822 * 18 17 16 25 24 C 1.47081 * 120.88219 * 179.97438 * 15 2 1 26 25 H 1.09004 * 109.47107 * 120.00329 * 3 2 1 27 26 H 1.08997 * 109.47663 * 240.00635 * 3 2 1 28 27 H 1.09004 * 109.46954 * 299.99848 * 4 3 2 29 28 H 1.08997 * 109.46827 * 59.99549 * 4 3 2 30 29 H 1.08008 * 119.97252 * 0.02562 * 6 5 4 31 30 H 1.08002 * 119.81193 * 180.02562 * 7 6 5 32 31 H 1.08001 * 119.96052 * 180.02562 * 8 7 6 33 32 H 0.96695 * 114.00360 * 180.20754 * 12 11 10 34 33 H 1.08997 * 109.51192 * 240.02403 * 14 13 11 35 34 H 1.09001 * 109.46674 * 119.96769 * 14 13 11 36 35 H 1.09006 * 109.62659 * 9.08877 * 16 15 2 37 36 H 1.08993 * 109.63048 * 248.50248 * 16 15 2 38 37 H 1.08997 * 109.49034 * 173.79182 * 17 16 15 39 38 H 1.09005 * 109.49043 * 293.87421 * 17 16 15 40 39 H 1.08999 * 109.49205 * 303.14494 * 24 18 17 41 40 H 1.08998 * 109.49603 * 183.06248 * 24 18 17 42 41 H 1.08997 * 109.62944 * 350.90922 * 25 15 2 43 42 H 1.08999 * 109.63243 * 111.49320 * 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 1.3051 0.0000 4 6 0.9721 2.4681 0.0006 5 6 1.7257 3.7731 0.0000 6 6 1.9830 4.4257 1.1892 7 6 2.6757 5.6238 1.1866 8 6 3.1151 6.1755 -0.0038 9 6 2.8646 5.5318 -1.1982 10 6 2.1700 4.3226 -1.1980 11 8 1.4168 2.6853 -3.1692 12 8 2.6999 4.8506 -3.4857 13 6 3.2028 5.8712 -2.6251 14 7 1.8866 -1.1672 -0.0005 15 6 1.1709 -2.4521 -0.0005 16 6 1.7289 -3.3202 -1.1335 17 7 3.1879 -3.4218 -0.9951 18 6 3.7094 -4.3258 -1.9006 19 7 3.0280 -5.0403 -2.7951 20 7 3.8781 -5.7580 -3.4468 21 7 5.0608 -5.5300 -2.9932 22 7 4.9913 -4.6580 -2.0461 23 6 3.8293 -2.1076 -1.1344 24 6 3.3573 -1.1899 -0.0011 25 1 2.5931 1.3627 0.8900 26 1 2.5930 1.3629 -0.8900 27 1 0.3451 2.4105 -0.8892 28 1 0.3458 2.4101 0.8908 29 1 1.6442 4.0003 2.1224 30 1 2.8752 6.1306 2.1192 31 1 3.6554 7.1106 0.0021 32 1 1.4518 2.5789 -4.1296 33 1 2.7498 6.8266 -2.8899 34 1 4.2851 5.9387 -2.7355 35 1 0.1070 -2.2786 -0.1623 36 1 1.3218 -2.9553 0.9545 37 1 1.2882 -4.3156 -1.0797 38 1 1.4855 -2.8654 -2.0938 39 1 3.5566 -1.6698 -2.0947 40 1 4.9117 -2.2237 -1.0814 41 1 3.7390 -0.1819 -0.1632 42 1 3.7180 -1.5718 0.9539 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 REAL300019936554.mol2 43 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 20:34:50 Heat of formation + Delta-G solvation = 144.453130 kcal Electronic energy + Delta-G solvation = -29857.389341 eV Core-core repulsion = 25494.564565 eV Total energy + Delta-G solvation = -4362.824776 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 330.158 amu Computer time = 3.75 seconds Orbital eigenvalues (eV) -43.38365 -41.53177 -40.99257 -39.24561 -36.55064 -35.85302 -35.09904 -33.18620 -33.03299 -32.50071 -31.91752 -31.38009 -30.79553 -28.13278 -26.75956 -26.15584 -24.91218 -23.27559 -22.79160 -22.53433 -22.07284 -21.58508 -20.01062 -18.70328 -17.55022 -17.37138 -17.07481 -16.98272 -16.76189 -16.67110 -16.04641 -16.01528 -15.81094 -15.60064 -15.49151 -15.07880 -14.89589 -14.63020 -14.53018 -14.41040 -14.14578 -13.80742 -13.62209 -13.50502 -13.07367 -12.78803 -12.68964 -12.55110 -12.42874 -12.34172 -12.20805 -11.47886 -11.47593 -11.18351 -11.01868 -10.85909 -10.81798 -10.74477 -10.56615 -10.03485 -9.94982 -9.83593 -9.08028 -6.90303 -2.88049 -0.57618 -0.33511 1.48045 1.73357 1.96766 2.03143 2.08915 2.59440 2.72064 2.95186 3.20592 3.42409 3.55875 3.68689 3.74600 3.79809 3.89175 3.93911 3.99746 4.08916 4.17644 4.19483 4.34627 4.37721 4.40978 4.45270 4.53167 4.53900 4.59677 4.68496 4.71935 4.74825 4.84324 4.91091 4.94593 5.00045 5.00732 5.02341 5.29756 5.32031 5.50752 5.51923 5.92052 6.05996 6.25131 6.25941 6.38407 7.00773 8.90761 Molecular weight = 330.16amu Principal moments of inertia in cm(-1) A = 0.015687 B = 0.002924 C = 0.002717 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1784.438007 B = 9574.984721 C =10303.035997 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.580 6.580 2 C 0.517 3.483 3 C -0.129 4.129 4 C -0.066 4.066 5 C -0.080 4.080 6 C -0.056 4.056 7 C -0.060 4.060 8 C -0.069 4.069 9 C -0.078 4.078 10 C 0.261 3.739 11 O -0.684 6.684 12 O -0.546 6.546 13 C 0.073 3.927 14 N -0.615 5.615 15 C 0.130 3.870 16 C 0.064 3.936 17 N -0.429 5.429 18 C 0.239 3.761 19 N -0.428 5.428 20 N -0.210 5.210 21 N -0.206 5.206 22 N -0.402 5.402 23 C 0.048 3.952 24 C 0.127 3.873 25 H 0.151 0.849 26 H 0.083 0.917 27 H 0.052 0.948 28 H 0.123 0.877 29 H 0.214 0.786 30 H 0.215 0.785 31 H 0.210 0.790 32 H 0.336 0.664 33 H 0.085 0.915 34 H 0.082 0.918 35 H 0.095 0.905 36 H 0.100 0.900 37 H 0.082 0.918 38 H 0.014 0.986 39 H 0.011 0.989 40 H 0.093 0.907 41 H 0.125 0.875 42 H 0.112 0.888 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.078 33.860 22.613 40.770 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 -0.460 6.460 2 C 0.307 3.693 3 C -0.168 4.168 4 C -0.103 4.103 5 C -0.081 4.081 6 C -0.073 4.073 7 C -0.077 4.077 8 C -0.086 4.086 9 C -0.079 4.079 10 C 0.253 3.747 11 O -0.515 6.515 12 O -0.493 6.493 13 C -0.008 4.008 14 N -0.348 5.348 15 C 0.007 3.993 16 C -0.065 4.065 17 N -0.154 5.154 18 C -0.132 4.132 19 N -0.296 5.296 20 N -0.203 5.203 21 N -0.199 5.199 22 N -0.269 5.269 23 C -0.081 4.081 24 C 0.004 3.996 25 H 0.169 0.831 26 H 0.101 0.899 27 H 0.070 0.930 28 H 0.141 0.859 29 H 0.230 0.770 30 H 0.232 0.768 31 H 0.227 0.773 32 H 0.170 0.830 33 H 0.102 0.898 34 H 0.100 0.900 35 H 0.113 0.887 36 H 0.118 0.882 37 H 0.100 0.900 38 H 0.032 0.968 39 H 0.029 0.971 40 H 0.112 0.888 41 H 0.143 0.857 42 H 0.130 0.870 Dipole moment (debyes) X Y Z Total from point charges -2.286 32.884 22.935 40.157 hybrid contribution -0.692 -0.633 -3.171 3.307 sum -2.978 32.251 19.764 37.942 Atomic orbital electron populations 1.90670 1.15584 1.87820 1.51918 1.21088 0.87672 0.86021 0.74520 1.21736 0.99070 0.89562 1.06465 1.20379 0.96699 0.87770 1.05472 1.20918 1.00419 1.00015 0.86717 1.21997 0.97412 0.94673 0.93236 1.22291 0.91609 0.93350 1.00407 1.21722 0.99212 1.01493 0.86214 1.22915 0.97149 0.89013 0.98831 1.30245 1.07513 0.87578 0.49345 1.93409 1.83286 1.50956 1.23867 1.95071 1.79790 1.40326 1.34107 1.20956 0.99834 0.94489 0.85541 1.48327 1.07945 1.05780 1.72750 1.21648 0.97062 0.82300 0.98270 1.22291 0.85700 1.01036 0.97502 1.58581 1.05499 1.07263 1.44094 1.24466 0.89401 1.02166 0.97216 1.75074 1.30429 1.14030 1.10042 1.77795 0.95892 1.22592 1.23985 1.77837 1.18736 1.14450 1.08900 1.74905 1.18623 1.15592 1.17746 1.22636 1.00473 0.87020 0.97946 1.22062 0.77920 1.00785 0.98812 0.83136 0.89879 0.92955 0.85882 0.76982 0.76833 0.77348 0.82970 0.89787 0.90010 0.88676 0.88170 0.89990 0.96761 0.97103 0.88819 0.85742 0.87028 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. 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 -20.07 15.43 -3.03 -0.05 -20.11 16 2 C 0.52 14.19 7.71 87.66 0.68 14.86 16 3 C -0.13 -2.36 4.05 29.85 0.12 -2.23 16 4 C -0.07 -1.14 4.62 29.85 0.14 -1.00 16 5 C -0.08 -0.87 5.16 -19.70 -0.10 -0.97 16 6 C -0.06 0.11 9.68 22.26 0.22 0.33 16 7 C -0.06 0.39 10.04 22.34 0.22 0.62 16 8 C -0.07 0.11 10.04 22.24 0.22 0.34 16 9 C -0.08 -0.91 6.31 -19.69 -0.12 -1.04 16 10 C 0.26 5.07 9.97 22.77 0.23 5.30 16 11 O -0.68 -29.79 17.75 -128.58 -2.28 -32.07 16 12 O -0.55 -20.23 15.05 -128.58 -1.94 -22.17 16 13 C 0.07 1.48 7.74 71.18 0.55 2.03 16 14 N -0.62 -17.14 3.01 -817.86 -2.46 -19.60 16 15 C 0.13 4.05 6.60 86.35 0.57 4.62 16 16 C 0.06 2.62 5.06 86.39 0.44 3.06 16 17 N -0.43 -19.38 4.68 -706.72 -3.31 -22.68 16 18 C 0.24 13.78 7.49 260.95 1.95 15.73 16 19 N -0.43 -26.98 11.49 -59.09 -0.68 -27.66 16 20 N -0.21 -13.89 13.45 37.02 0.50 -13.39 16 21 N -0.21 -13.51 13.45 37.02 0.50 -13.01 16 22 N -0.40 -24.80 12.18 -59.09 -0.72 -25.52 16 23 C 0.05 1.79 5.54 86.40 0.48 2.27 16 24 C 0.13 3.04 6.51 86.36 0.56 3.60 16 25 H 0.15 1.11 8.00 -2.38 -0.02 1.09 16 26 H 0.08 1.92 7.66 -2.39 -0.02 1.90 16 27 H 0.05 1.49 7.29 -2.38 -0.02 1.48 16 28 H 0.12 1.45 8.01 -2.39 -0.02 1.43 16 29 H 0.21 -2.04 8.06 -2.91 -0.02 -2.06 16 30 H 0.21 -3.39 8.06 -2.91 -0.02 -3.41 16 31 H 0.21 -1.95 8.06 -2.91 -0.02 -1.97 16 32 H 0.34 14.07 9.30 -74.06 -0.69 13.38 16 33 H 0.08 1.36 8.14 -2.39 -0.02 1.34 16 34 H 0.08 1.36 8.14 -2.39 -0.02 1.34 16 35 H 0.09 3.02 7.06 -2.38 -0.02 3.00 16 36 H 0.10 2.68 8.14 -2.39 -0.02 2.66 16 37 H 0.08 3.54 7.87 -2.39 -0.02 3.52 16 38 H 0.01 0.65 8.14 -2.38 -0.02 0.63 16 39 H 0.01 0.45 8.14 -2.39 -0.02 0.43 16 40 H 0.09 3.57 7.85 -2.39 -0.02 3.56 16 41 H 0.12 2.10 6.02 -2.39 -0.01 2.09 16 42 H 0.11 2.16 8.14 -2.39 -0.02 2.14 16 Total: -1.00 -110.85 355.10 -5.30 -116.16 By element: Atomic # 1 Polarization: 33.56 SS G_CDS: -1.02 Total: 32.55 kcal Atomic # 6 Polarization: 41.36 SS G_CDS: 6.15 Total: 47.51 kcal Atomic # 7 Polarization: -115.69 SS G_CDS: -6.17 Total: -121.87 kcal Atomic # 8 Polarization: -70.09 SS G_CDS: -4.26 Total: -74.35 kcal Total: -110.85 -5.30 -116.16 kcal The number of atoms in the molecule is 42 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. REAL300019936554.mol2 43 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 260.609 kcal (2) G-P(sol) polarization free energy of solvation -110.852 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 149.758 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.305 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.156 kcal (6) G-S(sol) free energy of system = (1) + (5) 144.453 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.76 seconds