Wall clock time and date at job start Tue Jan 14 2020 11:52:53 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 C 2 2 C 1.53001 * 1 3 3 C 1.52998 * 110.34583 * 2 1 4 4 O 1.44314 * 110.39324 * 122.29857 * 2 1 3 5 Xx 1.43465 * 104.66125 * 142.48373 * 4 2 1 6 5 C 1.57002 * 127.55782 * 140.39059 * 5 4 2 7 6 C 1.53036 * 109.49701 * 180.15834 * 6 5 4 8 7 C 1.53042 * 109.53740 * 181.31700 * 7 6 5 9 8 C 1.53625 * 109.24315 * 298.51425 * 8 7 6 10 9 N 1.46933 * 108.54354 * 54.85108 * 9 8 7 11 10 C 1.34777 * 120.62902 * 126.36782 * 10 9 8 12 11 O 1.21279 * 120.00166 * 179.72411 * 11 10 9 13 12 C 1.50706 * 119.99762 * 359.72617 * 11 10 9 14 13 S 1.81003 * 109.46853 * 179.97438 * 13 11 10 15 14 C 1.76196 * 99.99846 * 179.97438 * 14 13 11 16 15 N 1.30176 * 125.68180 * 359.69141 * 15 14 13 17 16 N 1.40169 * 108.03838 * 179.91141 * 16 15 14 18 17 C 1.34910 * 107.40482 * 0.35556 * 17 16 15 19 18 O 1.21833 * 126.20810 * 179.76695 * 18 17 16 20 19 N 1.34790 * 107.57617 * 359.79281 * 18 17 16 21 20 C 1.46923 * 118.73771 * 306.10195 * 10 9 8 22 21 O 1.43473 * 104.88859 * 320.65124 * 5 4 2 23 22 C 1.43951 * 104.84775 * 39.29690 * 22 5 4 24 23 C 1.53004 * 110.53316 * 217.70566 * 23 22 5 25 24 C 1.52998 * 110.31917 * 95.38780 * 23 22 5 26 25 H 1.09002 * 109.47121 * 299.15227 * 1 2 3 27 26 H 1.08999 * 109.47672 * 59.15367 * 1 2 3 28 27 H 1.08999 * 109.46886 * 179.15504 * 1 2 3 29 28 H 1.09001 * 109.46794 * 180.84957 * 3 2 1 30 29 H 1.08997 * 109.47205 * 300.84413 * 3 2 1 31 30 H 1.09003 * 109.47343 * 60.84959 * 3 2 1 32 31 H 1.09002 * 109.49474 * 60.06365 * 6 5 4 33 32 H 1.08996 * 109.46562 * 301.33551 * 7 6 5 34 33 H 1.08999 * 109.46271 * 61.30083 * 7 6 5 35 34 H 1.09003 * 109.49658 * 58.58587 * 8 7 6 36 35 H 1.08996 * 109.50080 * 178.68934 * 8 7 6 37 36 H 1.09005 * 109.73975 * 295.11860 * 9 8 7 38 37 H 1.08997 * 109.67134 * 174.54731 * 9 8 7 39 38 H 1.09000 * 109.47318 * 299.99141 * 13 11 10 40 39 H 1.09000 * 109.47161 * 59.99772 * 13 11 10 41 40 H 0.96996 * 126.29962 * 180.14869 * 17 16 15 42 41 H 1.09007 * 109.58345 * 173.64477 * 21 10 9 43 42 H 1.09003 * 109.58304 * 294.06268 * 21 10 9 44 43 H 1.09001 * 109.47415 * 175.39905 * 24 23 22 45 44 H 1.08994 * 109.46729 * 295.40636 * 24 23 22 46 45 H 1.09002 * 109.46744 * 55.40413 * 24 23 22 47 46 H 1.09006 * 109.46775 * 304.72740 * 25 23 22 48 47 H 1.09007 * 109.46824 * 64.72114 * 25 23 22 49 48 H 1.08998 * 109.47557 * 184.72109 * 25 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0620 1.4345 0.0000 4 8 2.0329 -0.7228 1.1434 5 6 4.5598 -1.6288 1.3941 6 6 5.5089 -2.4205 0.4916 7 6 6.8316 -2.6587 1.2237 8 6 7.4847 -1.3052 1.5426 9 7 6.5208 -0.4858 2.2898 10 6 6.8573 0.0605 3.4751 11 8 6.0544 0.7390 4.0799 12 6 8.2314 -0.1719 4.0488 13 16 8.3754 0.6863 5.6360 14 6 10.0287 0.2560 6.0674 15 7 10.8287 -0.4886 5.3602 16 7 12.0476 -0.5884 6.0451 17 6 11.9283 0.1210 7.1865 18 8 12.7865 0.2608 8.0399 19 7 10.6873 0.6464 7.2114 20 6 5.1852 -0.2684 1.7176 21 8 2.8274 -1.8610 -0.6587 22 6 2.0674 -0.7751 -1.2203 23 6 0.9088 -1.3109 -2.0639 24 6 2.9708 0.1237 -2.0670 25 1 -0.3633 0.5006 0.8975 26 1 -0.3634 0.5269 -0.8823 27 1 -0.3633 -1.0276 -0.0152 28 1 3.1517 1.4179 -0.0152 29 1 1.6943 1.9584 -0.8823 30 1 1.7189 1.9493 0.8975 31 1 4.3913 -2.1808 2.3188 32 1 5.0555 -3.3792 0.2399 33 1 5.6961 -1.8565 -0.4221 34 1 6.6422 -3.2012 2.1500 35 1 7.4985 -3.2425 0.5894 36 1 7.7536 -0.7987 0.6156 37 1 8.3775 -1.4621 2.1478 38 1 8.3870 -1.2404 4.1978 39 1 8.9829 0.2121 3.3590 40 1 12.8314 -1.0797 5.7537 41 1 4.5602 0.2590 2.4384 42 1 5.2704 0.3210 0.8046 43 1 0.2980 -0.4783 -2.4129 44 1 1.3050 -1.8553 -2.9211 45 1 0.2981 -1.9808 -1.4586 46 1 3.8126 0.4642 -1.4639 47 1 3.3418 -0.4383 -2.9242 48 1 2.4018 0.9853 -2.4162 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300024358186.mol2 49 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:52:53 Heat of formation + Delta-G solvation = 17.171794 kcal Electronic energy + Delta-G solvation = -32071.851540 eV Core-core repulsion = 27522.894872 eV Total energy + Delta-G solvation = -4548.956668 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 356.170 amu Computer time = 7.22 seconds Orbital eigenvalues (eV) -41.61880 -41.57105 -39.13983 -38.77932 -37.32436 -34.41908 -33.79206 -32.78358 -32.29279 -31.62429 -30.93156 -29.94161 -29.84436 -29.56106 -26.60693 -26.44651 -24.16775 -23.36600 -22.98970 -22.24454 -21.62109 -20.36551 -18.75575 -18.56478 -18.45954 -17.48770 -17.01898 -16.72242 -16.58819 -16.33446 -16.23963 -15.98651 -15.80628 -15.55428 -15.33821 -14.91141 -14.72914 -14.44258 -14.33755 -14.23931 -13.82345 -13.79566 -13.46214 -13.43201 -13.40474 -13.22094 -13.01714 -13.00422 -12.90357 -12.52651 -12.36010 -12.27938 -12.17968 -12.09558 -11.82876 -11.75174 -11.59174 -11.30314 -10.84110 -10.70225 -10.22289 -10.20087 -9.87392 -9.56604 -9.15260 -8.94471 -8.37873 -5.49687 -2.19710 0.26788 1.16237 1.20222 1.54060 1.56642 2.65710 2.72982 2.88451 2.93244 3.15964 3.26019 3.63601 3.65328 3.82494 3.99344 4.01413 4.08870 4.13447 4.14076 4.26332 4.29956 4.36536 4.40671 4.50132 4.59337 4.60371 4.61812 4.67695 4.76851 4.77973 4.80750 4.81775 4.82960 4.89234 5.03800 5.04195 5.07302 5.10783 5.13659 5.20978 5.36090 5.41956 5.62364 5.78302 5.96159 6.09468 6.40905 6.65071 6.68291 7.74130 7.92696 Molecular weight = 356.17amu Principal moments of inertia in cm(-1) A = 0.023925 B = 0.002067 C = 0.001966 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1170.020849 B =13544.228399 C =14239.474519 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.140 3.860 3 C -0.147 4.147 4 O -0.637 6.637 5 C 0.348 3.652 6 C -0.155 4.155 7 C -0.102 4.102 8 C 0.073 3.927 9 N -0.587 5.587 10 C 0.548 3.452 11 O -0.542 6.542 12 C -0.138 4.138 13 S 0.051 5.949 14 C 0.193 3.807 15 N -0.370 5.370 16 N -0.573 5.573 17 C 0.555 3.445 18 O -0.688 6.688 19 N -0.694 5.694 20 C 0.071 3.929 21 O -0.609 6.609 22 C 0.139 3.861 23 C -0.145 4.145 24 C -0.145 4.145 25 H 0.053 0.947 26 H 0.081 0.919 27 H 0.046 0.954 28 H 0.060 0.940 29 H 0.079 0.921 30 H 0.052 0.948 31 H 0.157 0.843 32 H 0.114 0.886 33 H 0.116 0.884 34 H 0.095 0.905 35 H 0.154 0.846 36 H 0.116 0.884 37 H 0.126 0.874 38 H 0.146 0.854 39 H 0.143 0.857 40 H 0.421 0.579 41 H 0.104 0.896 42 H 0.119 0.881 43 H 0.077 0.923 44 H 0.062 0.938 45 H 0.042 0.958 46 H 0.059 0.941 47 H 0.064 0.936 48 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.668 -6.465 -26.685 31.130 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 C -0.203 4.203 2 C 0.083 3.917 3 C -0.205 4.205 4 O -0.577 6.577 5 C 0.324 3.676 6 C -0.192 4.192 7 C -0.139 4.139 8 C -0.047 4.047 9 N -0.323 5.323 10 C 0.336 3.664 11 O -0.418 6.418 12 C -0.289 4.289 13 S 0.275 5.725 14 C -0.199 4.199 15 N -0.212 5.212 16 N -0.323 5.323 17 C 0.246 3.754 18 O -0.575 6.575 19 N -0.468 5.468 20 C -0.050 4.050 21 O -0.549 6.549 22 C 0.081 3.919 23 C -0.202 4.202 24 C -0.202 4.202 25 H 0.072 0.928 26 H 0.099 0.901 27 H 0.065 0.935 28 H 0.079 0.921 29 H 0.098 0.902 30 H 0.071 0.929 31 H 0.174 0.826 32 H 0.133 0.867 33 H 0.134 0.866 34 H 0.113 0.887 35 H 0.171 0.829 36 H 0.135 0.865 37 H 0.144 0.856 38 H 0.164 0.836 39 H 0.161 0.839 40 H 0.264 0.736 41 H 0.122 0.878 42 H 0.136 0.864 43 H 0.096 0.904 44 H 0.081 0.919 45 H 0.062 0.938 46 H 0.078 0.922 47 H 0.083 0.917 48 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -15.230 -5.768 -25.048 29.877 hybrid contribution 0.877 -0.823 -0.520 1.310 sum -14.353 -6.591 -25.568 30.053 Atomic orbital electron populations 1.22429 0.94481 1.01516 1.01881 1.23195 0.91633 0.89279 0.87586 1.22492 1.01719 0.94240 1.02000 1.94943 1.75084 1.60660 1.26963 1.33064 0.50056 0.97190 0.87293 1.22915 0.91804 1.03364 1.01146 1.22559 0.90233 0.97815 1.03329 1.22835 0.91742 0.90717 0.99450 1.48243 1.10499 1.53174 1.20410 1.19922 0.87967 0.78505 0.79986 1.90820 1.52343 1.39032 1.59653 1.23672 0.97974 1.08020 0.99229 1.85975 1.00137 1.64651 1.21700 1.26683 1.01123 0.97841 0.94270 1.76774 0.93271 1.28997 1.22174 1.48405 1.13592 1.49832 1.20483 1.19707 0.88539 0.83597 0.83573 1.90646 1.48137 1.73129 1.45607 1.74250 1.07204 1.40825 1.24499 1.22108 0.84230 0.95466 1.03202 1.94848 1.70353 1.42308 1.47373 1.23165 0.92510 0.90751 0.85483 1.22423 0.98172 1.01194 0.98429 1.22472 0.99516 0.99655 0.98590 0.92846 0.90062 0.93458 0.92076 0.90201 0.92938 0.82596 0.86747 0.86567 0.88676 0.82856 0.86548 0.85613 0.83608 0.83858 0.73550 0.87761 0.86355 0.90401 0.91904 0.93843 0.92195 0.91715 0.90692 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 82. 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 C -0.15 -3.50 7.78 71.98 0.56 -2.94 16 2 C 0.14 3.76 1.57 -10.38 -0.02 3.74 16 3 C -0.15 -3.07 7.79 71.98 0.56 -2.51 16 4 O -0.64 -22.17 14.24 -125.77 -1.79 -23.96 16 5 C 0.35 3.96 6.62 30.67 0.20 4.16 16 6 C -0.16 -0.52 5.18 30.62 0.16 -0.36 16 7 C -0.10 0.24 6.10 30.82 0.19 0.43 16 8 C 0.07 0.07 6.37 86.51 0.55 0.62 16 9 N -0.59 -5.85 2.97 -818.05 -2.43 -8.28 16 10 C 0.55 10.72 7.72 87.66 0.68 11.40 16 11 O -0.54 -15.80 15.27 -3.03 -0.05 -15.85 16 12 C -0.14 -2.95 4.02 71.24 0.29 -2.66 16 13 S 0.05 1.84 21.45 -56.49 -1.21 0.63 16 14 C 0.19 9.29 8.33 179.50 1.49 10.79 16 15 N -0.37 -16.58 11.98 -56.74 -0.68 -17.26 16 16 N -0.57 -28.64 7.39 -184.36 -1.36 -30.00 16 17 C 0.55 34.12 9.41 179.01 1.68 35.80 16 18 O -0.69 -46.78 18.06 -4.77 -0.09 -46.86 16 19 N -0.69 -41.67 11.63 -323.75 -3.77 -45.44 16 20 C 0.07 0.86 6.43 86.36 0.56 1.41 16 21 O -0.61 -18.33 13.65 -125.77 -1.72 -20.05 16 22 C 0.14 3.41 1.56 -10.38 -0.02 3.40 16 23 C -0.14 -3.12 7.78 71.98 0.56 -2.56 16 24 C -0.15 -2.51 7.77 71.98 0.56 -1.95 16 25 H 0.05 1.31 8.14 -2.39 -0.02 1.29 16 26 H 0.08 1.42 7.00 -2.39 -0.02 1.40 16 27 H 0.05 1.25 6.60 -2.39 -0.02 1.23 16 28 H 0.06 1.18 6.62 -2.39 -0.02 1.16 16 29 H 0.08 1.23 7.01 -2.39 -0.02 1.21 16 30 H 0.05 1.18 8.14 -2.39 -0.02 1.16 16 31 H 0.16 1.32 8.14 -2.39 -0.02 1.30 16 32 H 0.11 0.55 8.14 -2.39 -0.02 0.53 16 33 H 0.12 0.35 8.14 -2.39 -0.02 0.33 16 34 H 0.09 -0.23 8.14 -2.39 -0.02 -0.25 16 35 H 0.15 -1.13 8.14 -2.39 -0.02 -1.15 16 36 H 0.12 -0.31 8.14 -2.38 -0.02 -0.33 16 37 H 0.13 0.06 5.93 -2.39 -0.01 0.05 16 38 H 0.15 2.52 7.70 -2.39 -0.02 2.50 16 39 H 0.14 2.59 7.93 -2.40 -0.02 2.57 16 40 H 0.42 17.84 8.96 -213.28 -1.91 15.93 16 41 H 0.10 2.00 7.01 -2.38 -0.02 1.98 16 42 H 0.12 1.11 8.14 -2.39 -0.02 1.09 16 43 H 0.08 1.26 6.90 -2.39 -0.02 1.24 16 44 H 0.06 1.26 8.14 -2.39 -0.02 1.24 16 45 H 0.04 1.08 6.72 -2.39 -0.02 1.07 16 46 H 0.06 0.97 6.73 -2.38 -0.02 0.95 16 47 H 0.06 1.04 8.14 -2.38 -0.02 1.02 16 48 H 0.07 1.00 6.91 -2.39 -0.02 0.99 16 Total: -1.00 -102.38 392.66 -7.40 -109.78 By element: Atomic # 1 Polarization: 40.83 SS G_CDS: -2.32 Total: 38.51 kcal Atomic # 6 Polarization: 50.77 SS G_CDS: 8.01 Total: 58.78 kcal Atomic # 7 Polarization: -92.74 SS G_CDS: -8.23 Total: -100.97 kcal Atomic # 8 Polarization: -103.08 SS G_CDS: -3.64 Total: -106.72 kcal Atomic # 16 Polarization: 1.84 SS G_CDS: -1.21 Total: 0.63 kcal Total: -102.38 -7.40 -109.78 kcal The number of atoms in the molecule is 48 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. REAL300024358186.mol2 49 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 126.951 kcal (2) G-P(sol) polarization free energy of solvation -102.375 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 24.576 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.404 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.779 kcal (6) G-S(sol) free energy of system = (1) + (5) 17.172 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.22 seconds