Wall clock time and date at job start Wed Jan 15 2020 11:51:04 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 1.21594 * 1 3 3 C 1.47508 * 120.00053 * 2 1 4 4 N 1.31171 * 122.57939 * 183.41143 * 3 2 1 5 5 S 1.56195 * 108.93822 * 179.88381 * 4 3 2 6 6 N 1.69352 * 97.39836 * 0.32686 * 5 4 3 7 7 C 1.30922 * 106.29437 * 359.80930 * 6 5 4 8 8 O 1.35793 * 123.73408 * 180.02562 * 7 6 5 9 9 N 1.34769 * 119.99917 * 179.97438 * 2 1 3 10 10 C 1.46968 * 120.59618 * 353.34682 * 9 2 1 11 11 C 1.53367 * 108.63544 * 124.79106 * 10 9 2 12 12 N 1.46961 * 108.63411 * 49.43016 * 11 10 9 13 13 C 1.34776 * 120.59516 * 124.74937 * 12 11 10 14 14 O 1.21555 * 120.00169 * 359.42184 * 13 12 11 15 15 C 1.47864 * 119.99837 * 179.41636 * 13 12 11 16 16 C 1.39712 * 120.12594 * 328.63995 * 15 13 12 17 17 C 1.38068 * 120.22795 * 179.97438 * 16 15 13 18 18 C 1.38146 * 120.27167 * 359.97426 * 17 16 15 19 19 C 1.39594 * 119.88958 * 0.02562 * 18 17 16 20 20 C 1.38852 * 120.25910 * 359.74756 * 19 18 17 21 Xx 1.57050 * 106.89940 * 179.97438 * 19 18 17 22 21 O 1.41998 * 126.48138 * 180.02562 * 21 19 18 23 22 O 1.42091 * 107.04698 * 0.02562 * 21 19 18 24 23 C 1.42644 * 108.81945 * 359.97438 * 23 21 19 25 24 C 1.46962 * 118.80997 * 304.76822 * 12 11 10 26 25 C 1.46961 * 120.59638 * 173.36880 * 9 2 1 27 26 H 1.09009 * 109.60945 * 5.04744 * 10 9 2 28 27 H 1.09005 * 109.61196 * 244.54169 * 10 9 2 29 28 H 1.09011 * 109.60757 * 169.17151 * 11 10 9 30 29 H 1.08992 * 109.61330 * 289.67855 * 11 10 9 31 30 H 1.07998 * 119.89003 * 359.97438 * 16 15 13 32 31 H 1.07999 * 119.86781 * 179.97438 * 17 16 15 33 32 H 1.08002 * 120.19493 * 180.27515 * 20 19 18 34 33 H 0.96697 * 114.00645 * 179.97438 * 22 21 19 35 34 H 1.08994 * 109.49960 * 240.01204 * 24 23 21 36 35 H 1.09007 * 109.46416 * 119.96705 * 24 23 21 37 36 H 1.09005 * 109.61237 * 295.48188 * 25 12 11 38 37 H 1.08994 * 109.75445 * 175.05842 * 25 12 11 39 38 H 1.08999 * 109.60722 * 354.94525 * 26 9 2 40 39 H 1.08993 * 109.61582 * 115.46281 * 26 9 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 1.2159 0.0000 0.0000 3 6 1.9535 1.2774 0.0000 4 7 3.2622 1.3374 -0.0658 5 16 3.7025 2.8359 -0.0468 6 7 2.1555 3.5165 0.0614 7 6 1.3135 2.5141 0.0757 8 8 -0.0340 2.6623 0.1551 9 7 1.8898 -1.1671 0.0005 10 6 1.1756 -2.4432 0.1477 11 6 1.5376 -3.3469 -1.0374 12 7 2.9998 -3.3665 -1.1835 13 6 3.6737 -4.5337 -1.1821 14 8 3.0732 -5.5821 -1.0487 15 6 5.1436 -4.5388 -1.3429 16 6 5.7686 -3.5518 -2.1091 17 6 7.1410 -3.5543 -2.2602 18 6 7.9065 -4.5321 -1.6549 19 6 7.2904 -5.5222 -0.8876 20 6 5.9114 -5.5253 -0.7259 21 8 8.2649 -7.6044 0.4724 22 8 9.6591 -5.9486 -0.8499 23 6 9.3898 -4.7902 -1.6375 24 6 3.7140 -2.0906 -1.3306 25 6 3.3520 -1.1868 -0.1455 26 1 0.1006 -2.2621 0.1547 27 1 1.4740 -2.9242 1.0792 28 1 1.1750 -4.3578 -0.8507 29 1 1.0841 -2.9554 -1.9479 30 1 5.1763 -2.7841 -2.5847 31 1 7.6181 -2.7887 -2.8541 32 1 5.4362 -6.2893 -0.1284 33 1 9.0926 -8.0517 0.6954 34 1 9.7430 -4.9524 -2.6558 35 1 9.9034 -3.9306 -1.2068 36 1 3.4156 -1.6096 -2.2622 37 1 4.7892 -2.2691 -1.3394 38 1 3.7145 -0.1759 -0.3323 39 1 3.8054 -1.5783 0.7649 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031614912.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 11:51:04 Heat of formation + Delta-G solvation = 72.232935 kcal Electronic energy + Delta-G solvation = -31845.235908 eV Core-core repulsion = 27116.542071 eV Total energy + Delta-G solvation = -4728.693838 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 = 17.43 seconds Orbital eigenvalues (eV) -42.36393 -41.50257 -40.32503 -39.45945 -38.16800 -36.76620 -35.57786 -34.60000 -33.34233 -32.89409 -32.23273 -31.69085 -31.61105 -29.51103 -27.78783 -26.79793 -25.28570 -24.45241 -23.90893 -22.93191 -22.05310 -20.97295 -20.06521 -19.74405 -18.55255 -17.93159 -17.69662 -17.41190 -17.08110 -16.88474 -16.72427 -16.36633 -16.03376 -15.76338 -15.63909 -15.59774 -15.34076 -15.07883 -14.87016 -14.76344 -14.56287 -14.35671 -14.10427 -13.87908 -13.85454 -13.35592 -13.12775 -12.84838 -12.57907 -12.47937 -12.45954 -11.89153 -11.55754 -11.33515 -10.98748 -10.88261 -10.74368 -10.62557 -10.52589 -10.36482 -10.02369 -9.84155 -9.49617 -9.40274 -8.51573 -6.64822 -2.95522 -0.99686 -0.63304 -0.46495 0.76150 1.18625 1.33626 1.41755 1.57223 1.91304 2.07594 2.49711 2.61206 2.67406 2.95963 3.19829 3.31362 3.54056 3.64356 3.76551 3.89846 3.98846 4.04570 4.17998 4.19288 4.20249 4.23484 4.29442 4.32739 4.38179 4.45531 4.58347 4.58815 4.59544 4.71662 4.84161 4.98875 5.01158 5.09854 5.20494 5.64561 5.99026 6.15431 6.42061 6.71015 7.13040 7.18105 7.21538 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.013581 B = 0.002814 C = 0.002437 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2061.145622 B = 9946.566757 C =11485.523913 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.557 6.557 2 C 0.600 3.400 3 C -0.078 4.078 4 N -0.451 5.451 5 S 0.516 5.484 6 N -0.642 5.642 7 C 0.354 3.646 8 O -0.736 6.736 9 N -0.599 5.599 10 C 0.099 3.901 11 C 0.110 3.890 12 N -0.590 5.590 13 C 0.560 3.440 14 O -0.565 6.565 15 C -0.071 4.071 16 C -0.076 4.076 17 C -0.006 4.006 18 C -0.080 4.080 19 C 0.277 3.723 20 C -0.090 4.090 21 O -1.012 7.012 22 O -0.411 6.411 23 C 0.077 3.923 24 C 0.063 3.937 25 C 0.044 3.956 26 H 0.088 0.912 27 H 0.079 0.921 28 H 0.106 0.894 29 H 0.088 0.912 30 H 0.220 0.780 31 H 0.259 0.741 32 H 0.145 0.855 33 H 0.277 0.723 34 H 0.245 0.755 35 H 0.248 0.752 36 H 0.107 0.893 37 H 0.158 0.842 38 H 0.167 0.833 39 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.624 -3.967 -14.556 25.553 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 -0.433 6.433 2 C 0.384 3.616 3 C -0.266 4.266 4 N -0.300 5.300 5 S 0.560 5.440 6 N -0.515 5.515 7 C 0.139 3.861 8 O -0.648 6.648 9 N -0.334 5.334 10 C -0.025 4.025 11 C -0.014 4.014 12 N -0.322 5.322 13 C 0.348 3.652 14 O -0.444 6.444 15 C -0.074 4.074 16 C -0.093 4.093 17 C -0.022 4.022 18 C -0.082 4.082 19 C 0.266 3.734 20 C -0.108 4.108 21 O -0.828 6.828 22 O -0.353 6.353 23 C -0.005 4.005 24 C -0.058 4.058 25 C -0.082 4.082 26 H 0.107 0.893 27 H 0.097 0.903 28 H 0.124 0.876 29 H 0.107 0.893 30 H 0.236 0.764 31 H 0.275 0.725 32 H 0.163 0.837 33 H 0.105 0.895 34 H 0.258 0.742 35 H 0.261 0.739 36 H 0.125 0.875 37 H 0.175 0.825 38 H 0.183 0.817 39 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges 20.177 -3.438 -14.454 25.056 hybrid contribution -1.485 -2.457 1.684 3.329 sum 18.692 -5.896 -12.769 23.393 Atomic orbital electron populations 1.90784 1.15051 1.86594 1.50858 1.17189 0.85736 0.82463 0.76174 1.22373 0.88661 0.97363 1.18169 1.71884 1.14659 1.25324 1.18129 1.81123 1.15460 0.89558 1.57904 1.77097 1.02066 1.28863 1.43515 1.21131 0.92548 0.86692 0.85758 1.93867 1.06666 1.91806 1.72483 1.47847 1.09116 1.03980 1.72415 1.22032 0.98853 0.82666 0.98912 1.21989 0.79339 1.01426 0.98596 1.48011 1.07741 1.06197 1.70249 1.18179 0.86612 0.83527 0.76857 1.90871 1.70023 1.32545 1.50962 1.19653 0.92098 0.94894 1.00780 1.22860 0.96645 0.95652 0.94114 1.21823 0.90790 0.94720 0.94903 1.23150 1.01507 0.89707 0.93821 1.29276 0.78048 0.72071 0.94009 1.21435 0.89901 0.99484 1.00021 1.93461 1.33111 1.68861 1.87415 1.95408 1.89885 1.22082 1.27889 1.23204 0.87539 0.92379 0.97331 1.23556 1.00641 0.81693 0.99903 1.23747 0.78164 1.07021 0.99238 0.89320 0.90323 0.87593 0.89337 0.76358 0.72503 0.83700 0.89545 0.74175 0.73894 0.87467 0.82542 0.81738 0.90723 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 209. 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 -0.56 -30.17 15.15 13.41 0.20 -29.96 16 2 C 0.60 26.22 7.67 86.69 0.66 26.89 16 3 C -0.08 -3.57 6.58 41.98 0.28 -3.29 16 4 N -0.45 -14.95 7.31 -77.90 -0.57 -15.52 16 5 S 0.52 16.94 24.20 -56.49 -1.37 15.57 16 6 N -0.64 -32.95 12.18 -177.21 -2.16 -35.10 16 7 C 0.35 20.66 8.19 85.12 0.70 21.36 16 8 O -0.74 -53.34 17.64 -73.80 -1.30 -54.64 16 9 N -0.60 -17.76 2.95 -821.80 -2.42 -20.18 16 10 C 0.10 2.51 6.60 86.41 0.57 3.08 16 11 C 0.11 2.12 6.59 86.41 0.57 2.69 16 12 N -0.59 -8.71 2.95 -821.40 -2.42 -11.13 16 13 C 0.56 9.57 7.46 86.79 0.65 10.22 16 14 O -0.56 -15.22 16.15 -3.89 -0.06 -15.28 16 15 C -0.07 -0.68 5.53 -20.09 -0.11 -0.79 16 16 C -0.08 0.26 7.43 22.59 0.17 0.43 16 17 C -0.01 0.06 10.02 22.21 0.22 0.28 16 18 C -0.08 -0.02 6.31 -19.60 -0.12 -0.15 16 19 C 0.28 4.88 10.26 22.74 0.23 5.11 16 20 C -0.09 -1.57 9.64 22.70 0.22 -1.36 16 21 O -1.01 -56.53 18.54 -128.57 -2.38 -58.91 16 22 O -0.41 -9.88 15.05 -128.57 -1.93 -11.81 16 23 C 0.08 -0.05 7.74 71.19 0.55 0.50 16 24 C 0.06 0.55 5.03 86.42 0.43 0.98 16 25 C 0.04 0.82 6.34 86.42 0.55 1.37 16 26 H 0.09 2.66 6.99 -2.38 -0.02 2.64 16 27 H 0.08 1.87 8.14 -2.38 -0.02 1.85 16 28 H 0.11 2.14 6.99 -2.38 -0.02 2.12 16 29 H 0.09 1.65 8.14 -2.39 -0.02 1.63 16 30 H 0.22 -2.03 5.30 -2.91 -0.02 -2.05 16 31 H 0.26 -5.97 8.06 -2.91 -0.02 -6.00 16 32 H 0.15 3.68 7.95 -2.91 -0.02 3.66 16 33 H 0.28 15.02 9.30 -74.06 -0.69 14.33 16 34 H 0.25 -2.72 8.14 -2.39 -0.02 -2.74 16 35 H 0.25 -2.74 8.14 -2.38 -0.02 -2.76 16 36 H 0.11 0.66 8.14 -2.38 -0.02 0.64 16 37 H 0.16 -0.16 3.57 -3.59 -0.01 -0.17 16 38 H 0.17 3.44 3.63 -83.06 -0.30 3.14 16 39 H 0.07 1.29 8.14 -2.39 -0.02 1.27 16 Total: -1.00 -142.00 344.16 -10.07 -152.06 By element: Atomic # 1 Polarization: 18.79 SS G_CDS: -1.21 Total: 17.58 kcal Atomic # 6 Polarization: 61.76 SS G_CDS: 5.57 Total: 67.32 kcal Atomic # 7 Polarization: -74.36 SS G_CDS: -7.57 Total: -81.93 kcal Atomic # 8 Polarization: -165.12 SS G_CDS: -5.48 Total: -170.60 kcal Atomic # 16 Polarization: 16.94 SS G_CDS: -1.37 Total: 15.57 kcal Total: -142.00 -10.07 -152.06 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. REAL300031614912.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 224.297 kcal (2) G-P(sol) polarization free energy of solvation -141.997 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 82.300 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.067 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -152.064 kcal (6) G-S(sol) free energy of system = (1) + (5) 72.233 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.43 seconds