Wall clock time and date at job start Wed Jan 15 2020 14:49:58 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 1.21553 * 1 3 3 N 1.34772 * 119.99846 * 2 1 4 4 C 1.46492 * 120.00165 * 359.97438 * 3 2 1 5 5 C 1.53006 * 109.47178 * 180.02562 * 4 3 2 6 6 C 1.53495 * 113.46600 * 172.93768 * 5 4 3 7 7 C 1.53493 * 83.34543 * 219.15283 * 6 5 4 8 8 N 1.47067 * 87.98612 * 26.06856 * 7 6 5 9 9 C 1.34777 * 136.06045 * 152.90639 * 8 7 6 10 10 O 1.21592 * 120.00019 * 179.97438 * 9 8 7 11 11 C 1.47508 * 120.00079 * 359.96077 * 9 8 7 12 12 N 1.31179 * 122.57938 * 359.70332 * 11 9 8 13 13 S 1.56185 * 108.93738 * 179.89022 * 12 11 9 14 14 N 1.69338 * 97.40287 * 0.32647 * 13 12 11 15 15 C 1.30922 * 106.29446 * 359.80940 * 14 13 12 16 16 O 1.35796 * 123.73700 * 179.97438 * 15 14 13 17 17 C 1.47862 * 119.99753 * 179.97438 * 2 1 3 18 18 C 1.39720 * 120.12122 * 180.02562 * 17 2 1 19 19 C 1.38065 * 120.22690 * 179.97438 * 18 17 2 20 20 C 1.38136 * 120.27220 * 0.02562 * 19 18 17 21 21 C 1.39600 * 119.89163 * 359.97438 * 20 19 18 22 22 C 1.38842 * 120.26091 * 359.97438 * 21 20 19 23 Xx 1.57057 * 106.89713 * 179.97438 * 21 20 19 24 23 O 1.42006 * 126.47771 * 179.97438 * 23 21 20 25 24 O 1.42086 * 107.04817 * 0.05270 * 23 21 20 26 25 C 1.42644 * 108.82389 * 359.94837 * 25 23 21 27 26 H 0.97007 * 119.99758 * 179.97438 * 3 2 1 28 27 H 1.09006 * 109.47127 * 299.99581 * 4 3 2 29 28 H 1.08997 * 109.47678 * 60.00073 * 4 3 2 30 29 H 1.08992 * 112.74078 * 303.75835 * 5 4 3 31 30 H 1.09001 * 114.21079 * 332.73839 * 6 5 4 32 31 H 1.09004 * 114.20592 * 105.56818 * 6 5 4 33 32 H 1.08996 * 113.46895 * 271.29069 * 7 6 5 34 33 H 1.08999 * 113.47258 * 140.84829 * 7 6 5 35 34 H 1.08003 * 119.88867 * 0.02562 * 18 17 2 36 35 H 1.08002 * 119.86280 * 179.74207 * 19 18 17 37 36 H 1.07994 * 120.20024 * 179.97438 * 22 21 20 38 37 H 0.96693 * 114.00221 * 180.02562 * 24 23 21 39 38 H 1.08993 * 109.49980 * 240.04449 * 26 25 23 40 39 H 1.08998 * 109.46242 * 119.99612 * 26 25 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 1.2155 0.0000 0.0000 3 7 1.8894 1.1672 0.0000 4 6 1.1569 2.4358 -0.0006 5 6 2.1512 3.5988 -0.0011 6 6 1.4863 4.9713 -0.1748 7 6 2.7131 5.2557 -1.0523 8 7 2.8057 3.8092 -1.3012 9 6 3.2815 3.0225 -2.2867 10 8 3.2063 1.8128 -2.1888 11 6 3.8932 3.6289 -3.4841 12 7 3.9951 4.9268 -3.6449 13 16 4.6907 5.2150 -5.0133 14 7 4.8981 3.6052 -5.4959 15 6 4.4024 2.8669 -4.5351 16 8 4.3855 1.5092 -4.5594 17 6 1.9548 -1.2806 0.0006 18 6 3.3520 -1.2836 0.0011 19 6 4.0445 -2.4780 0.0022 20 6 3.3616 -3.6788 0.0022 21 6 1.9657 -3.6853 0.0017 22 6 1.2604 -2.4893 0.0017 23 8 0.1805 -5.6723 0.0010 24 8 2.6986 -5.9781 0.0027 25 6 3.8303 -5.1098 0.0029 26 1 2.8594 1.1672 0.0004 27 1 0.5306 2.4934 -0.8909 28 1 0.5299 2.4939 0.8891 29 1 2.8495 3.5565 0.8346 30 1 0.5430 4.9452 -0.7204 31 1 1.4424 5.5654 0.7380 32 1 3.5611 5.6556 -0.4964 33 1 2.4828 5.8360 -1.9458 34 1 3.8922 -0.3484 0.0015 35 1 5.1245 -2.4735 -0.0016 36 1 0.1805 -2.4955 0.0008 37 1 0.1104 -6.6367 0.0011 38 1 4.4319 -5.2960 -0.8867 39 1 4.4305 -5.2956 0.8935 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300032628348.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:49:58 Heat of formation + Delta-G solvation = 61.732239 kcal Electronic energy + Delta-G solvation = -31587.548364 eV Core-core repulsion = 26858.399182 eV Total energy + Delta-G solvation = -4729.149182 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 1.60 seconds Orbital eigenvalues (eV) -42.00921 -41.52784 -40.35491 -39.89328 -38.33515 -36.72126 -35.94493 -34.73358 -33.10976 -32.42070 -32.22503 -31.75799 -30.91499 -29.59087 -27.40113 -27.05049 -24.55240 -23.98659 -23.52135 -23.27885 -21.53271 -21.14687 -20.01000 -19.60369 -19.09086 -17.98885 -17.79549 -17.38469 -17.16692 -16.64894 -16.52690 -16.45791 -16.06922 -15.97633 -15.55573 -15.32827 -15.19545 -14.95975 -14.69886 -14.59946 -14.47621 -14.31515 -14.02109 -13.69325 -13.42812 -13.29045 -13.22149 -12.97760 -12.52380 -12.37709 -12.29335 -11.85973 -11.55927 -11.30690 -11.17739 -10.95212 -10.82607 -10.79375 -10.51846 -10.20751 -10.10497 -9.80272 -9.67130 -9.45072 -8.51403 -6.71416 -3.04639 -1.04214 -0.65627 -0.34753 0.82074 1.23041 1.34160 1.61379 1.71945 1.94547 2.13426 2.56417 2.57506 2.69835 3.14329 3.21887 3.31148 3.42332 3.63988 3.73842 3.80262 4.05086 4.06475 4.10799 4.13117 4.19938 4.22814 4.27745 4.38477 4.43022 4.55108 4.57268 4.69573 4.79341 4.83038 4.91591 4.91970 5.04901 5.17272 5.23541 5.38723 6.24306 6.31821 6.65505 6.89367 7.14476 7.18076 7.28181 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.012079 B = 0.002860 C = 0.002458 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2317.543454 B = 9787.774363 C =11387.164222 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.574 6.574 2 C 0.556 3.444 3 N -0.683 5.683 4 C 0.113 3.887 5 C 0.124 3.876 6 C -0.121 4.121 7 C 0.103 3.897 8 N -0.642 5.642 9 C 0.626 3.374 10 O -0.536 6.536 11 C -0.075 4.075 12 N -0.464 5.464 13 S 0.486 5.514 14 N -0.648 5.648 15 C 0.357 3.643 16 O -0.726 6.726 17 C -0.077 4.077 18 C -0.053 4.053 19 C -0.018 4.018 20 C -0.082 4.082 21 C 0.272 3.728 22 C -0.088 4.088 23 O -1.001 7.001 24 O -0.405 6.405 25 C 0.082 3.918 26 H 0.414 0.586 27 H 0.042 0.958 28 H 0.109 0.891 29 H 0.140 0.860 30 H 0.090 0.910 31 H 0.140 0.860 32 H 0.108 0.892 33 H 0.072 0.928 34 H 0.187 0.813 35 H 0.248 0.752 36 H 0.151 0.849 37 H 0.279 0.721 38 H 0.240 0.760 39 H 0.252 0.748 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.060 10.803 18.046 23.315 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 -0.455 6.455 2 C 0.342 3.658 3 N -0.334 5.334 4 C -0.010 4.010 5 C 0.022 3.978 6 C -0.159 4.159 7 C -0.019 4.019 8 N -0.379 5.379 9 C 0.411 3.589 10 O -0.411 6.411 11 C -0.265 4.265 12 N -0.312 5.312 13 S 0.526 5.474 14 N -0.521 5.521 15 C 0.140 3.860 16 O -0.638 6.638 17 C -0.080 4.080 18 C -0.071 4.071 19 C -0.035 4.035 20 C -0.084 4.084 21 C 0.260 3.740 22 C -0.107 4.107 23 O -0.817 6.817 24 O -0.347 6.347 25 C 0.000 4.000 26 H 0.253 0.747 27 H 0.061 0.939 28 H 0.127 0.873 29 H 0.157 0.843 30 H 0.109 0.891 31 H 0.158 0.842 32 H 0.126 0.874 33 H 0.090 0.910 34 H 0.204 0.796 35 H 0.264 0.736 36 H 0.169 0.831 37 H 0.107 0.893 38 H 0.253 0.747 39 H 0.265 0.735 Dipole moment (debyes) X Y Z Total from point charges 9.467 11.723 16.969 22.693 hybrid contribution -1.432 -3.047 -0.163 3.371 sum 8.034 8.676 16.805 20.549 Atomic orbital electron populations 1.90812 1.14866 1.87832 1.52033 1.18000 0.86687 0.84248 0.76891 1.45655 1.11314 1.04647 1.71814 1.21827 0.94948 0.81422 1.02837 1.23424 0.93488 0.95119 0.85793 1.23456 0.97015 0.93248 1.02162 1.23186 0.98541 0.80699 0.99485 1.49716 1.59560 1.10506 1.18134 1.16334 0.76956 0.84977 0.80646 1.90690 1.57327 1.14047 1.79060 1.22695 1.13373 0.88185 1.02225 1.72142 1.17222 1.19095 1.22735 1.81109 1.46917 1.13904 1.05486 1.77114 1.41269 1.02295 1.31416 1.21197 0.85653 0.93122 0.86027 1.93836 1.76554 1.04855 1.88571 1.19878 0.94553 0.89119 1.04496 1.22278 0.90868 1.02547 0.91425 1.21631 1.03779 0.84159 0.93888 1.23083 0.84557 1.01658 0.99052 1.29355 0.81736 0.52970 1.09895 1.21487 1.04670 0.86865 0.97684 1.93492 1.71310 1.17005 1.99885 1.95377 1.46352 1.64568 1.28423 1.23153 0.93663 0.82428 1.00723 0.74730 0.93918 0.87262 0.84303 0.89099 0.84188 0.87408 0.90985 0.79552 0.73561 0.83129 0.89290 0.74663 0.73497 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.57 -21.41 16.35 -3.88 -0.06 -21.48 16 2 C 0.56 16.14 7.77 86.79 0.67 16.81 16 3 N -0.68 -16.20 4.12 -465.96 -1.92 -18.12 16 4 C 0.11 2.40 5.36 86.38 0.46 2.86 16 5 C 0.12 1.93 4.07 41.79 0.17 2.10 16 6 C -0.12 -1.27 8.03 30.93 0.25 -1.02 16 7 C 0.10 1.83 7.61 83.18 0.63 2.46 16 8 N -0.64 -17.19 3.57 -837.54 -2.99 -20.18 16 9 C 0.63 25.66 7.96 86.69 0.69 26.35 16 10 O -0.54 -24.41 13.61 13.48 0.18 -24.23 16 11 C -0.08 -3.57 6.69 41.98 0.28 -3.29 16 12 N -0.46 -18.22 9.45 -77.91 -0.74 -18.96 16 13 S 0.49 18.89 24.20 -56.49 -1.37 17.53 16 14 N -0.65 -35.11 12.18 -177.24 -2.16 -37.27 16 15 C 0.36 21.01 8.19 85.12 0.70 21.71 16 16 O -0.73 -50.59 17.64 -73.77 -1.30 -51.89 16 17 C -0.08 -1.83 5.87 -20.09 -0.12 -1.95 16 18 C -0.05 -0.71 9.54 22.59 0.22 -0.49 16 19 C -0.02 -0.10 10.02 22.20 0.22 0.12 16 20 C -0.08 -1.03 6.31 -19.60 -0.12 -1.15 16 21 C 0.27 7.76 10.26 22.74 0.23 7.99 16 22 C -0.09 -2.60 9.64 22.70 0.22 -2.38 16 23 O -1.00 -61.93 18.54 -128.57 -2.38 -64.31 16 24 O -0.41 -12.80 15.05 -128.57 -1.93 -14.74 16 25 C 0.08 0.73 7.74 71.20 0.55 1.28 16 26 H 0.41 8.43 5.38 -92.70 -0.50 7.93 16 27 H 0.04 1.23 8.14 -2.38 -0.02 1.21 16 28 H 0.11 1.78 8.14 -2.39 -0.02 1.76 16 29 H 0.14 1.18 8.14 -2.39 -0.02 1.16 16 30 H 0.09 1.16 8.12 -2.39 -0.02 1.14 16 31 H 0.14 0.31 8.14 -2.39 -0.02 0.29 16 32 H 0.11 1.39 8.14 -2.39 -0.02 1.37 16 33 H 0.07 1.57 7.29 -2.39 -0.02 1.55 16 34 H 0.19 1.81 6.39 -2.91 -0.02 1.79 16 35 H 0.25 -1.68 8.06 -2.91 -0.02 -1.70 16 36 H 0.15 5.42 7.65 -2.91 -0.02 5.40 16 37 H 0.28 16.53 9.30 -74.06 -0.69 15.84 16 38 H 0.24 -0.07 8.14 -2.39 -0.02 -0.09 16 39 H 0.25 -0.82 8.14 -2.39 -0.02 -0.84 16 Total: -1.00 -134.39 358.95 -11.04 -145.43 By element: Atomic # 1 Polarization: 38.24 SS G_CDS: -1.42 Total: 36.82 kcal Atomic # 6 Polarization: 66.34 SS G_CDS: 5.06 Total: 71.40 kcal Atomic # 7 Polarization: -86.73 SS G_CDS: -7.80 Total: -94.53 kcal Atomic # 8 Polarization: -171.14 SS G_CDS: -5.50 Total: -176.64 kcal Atomic # 16 Polarization: 18.89 SS G_CDS: -1.37 Total: 17.53 kcal Total: -134.39 -11.04 -145.43 kcal The number of atoms in the molecule is 39 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. REAL300032628348.mol2 40 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 207.161 kcal (2) G-P(sol) polarization free energy of solvation -134.392 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 72.769 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -145.429 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.732 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.61 seconds