Wall clock time and date at job start Mon Jan 13 2020 22:30:47 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 1.21923 * 1 3 3 O 1.21925 * 119.99536 * 2 1 4 4 C 1.50699 * 120.00629 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.21875 * 359.97438 * 4 2 1 6 6 O 1.21278 * 120.00200 * 245.48834 * 5 4 2 7 7 N 1.34779 * 120.00177 * 65.49007 * 5 4 2 8 8 C 1.46886 * 120.47986 * 173.37184 * 7 5 4 9 9 C 1.53325 * 108.76616 * 124.52982 * 8 7 5 10 10 C 1.52754 * 109.10565 * 52.53499 * 9 8 7 11 11 C 1.53418 * 113.47940 * 73.27813 * 10 9 8 12 12 C 1.53849 * 86.97500 * 139.82599 * 11 10 9 13 13 C 1.53000 * 113.60308 * 220.28076 * 12 11 10 14 Xx 1.57001 * 109.46939 * 184.99714 * 13 12 11 15 14 O 1.42004 * 119.99989 * 0.02562 * 14 13 12 16 15 O 1.42001 * 119.99825 * 179.97438 * 14 13 12 17 16 C 1.53401 * 113.51939 * 171.11092 * 10 9 8 18 17 C 1.52753 * 113.01319 * 302.23723 * 10 9 8 19 18 C 1.46887 * 120.47376 * 353.39036 * 7 5 4 20 19 C 1.52574 * 109.22784 * 119.39797 * 4 2 1 21 20 C 1.53028 * 109.99667 * 191.00477 * 20 4 2 22 21 S 1.81752 * 108.81165 * 296.94120 * 21 20 4 23 22 C 1.81749 * 102.22156 * 53.26565 * 22 21 20 24 23 C 1.52581 * 109.22410 * 240.59870 * 4 2 1 25 24 H 1.08998 * 109.58970 * 4.73965 * 8 7 5 26 25 H 1.09004 * 109.70359 * 244.38324 * 8 7 5 27 26 H 1.09000 * 109.52466 * 292.64758 * 9 8 7 28 27 H 1.08994 * 109.59066 * 172.46512 * 9 8 7 29 28 H 1.09003 * 113.62987 * 25.30401 * 11 10 9 30 29 H 1.08999 * 113.71143 * 254.35586 * 11 10 9 31 30 H 1.08994 * 113.60216 * 89.40367 * 12 11 10 32 31 H 1.08999 * 109.47224 * 304.99829 * 13 12 11 33 32 H 1.08998 * 109.47346 * 64.99827 * 13 12 11 34 33 H 0.96698 * 113.99924 * 179.97438 * 15 14 13 35 34 H 0.96701 * 113.99955 * 180.02562 * 16 14 13 36 35 H 1.08999 * 113.63268 * 105.69575 * 17 10 9 37 36 H 1.08999 * 113.63500 * 334.73818 * 17 10 9 38 37 H 1.09000 * 109.53646 * 177.64547 * 18 10 9 39 38 H 1.08998 * 109.53102 * 297.86944 * 18 10 9 40 39 H 1.08993 * 109.58924 * 355.25471 * 19 7 5 41 40 H 1.08996 * 109.58442 * 115.53624 * 19 7 5 42 41 H 1.09000 * 109.38980 * 311.10485 * 20 4 2 43 42 H 1.09004 * 109.38855 * 70.80688 * 20 4 2 44 43 H 1.08997 * 109.58883 * 177.14045 * 21 20 4 45 44 H 1.09005 * 109.69450 * 56.79864 * 21 20 4 46 45 H 1.08999 * 109.57499 * 186.92572 * 23 22 21 47 46 H 1.09002 * 109.68178 * 66.60709 * 23 22 21 48 47 H 1.09005 * 109.38635 * 289.19093 * 24 4 2 49 48 H 1.08997 * 109.39301 * 48.98636 * 24 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9729 -1.3050 -0.0006 5 6 0.9887 -2.4462 -0.0005 6 8 0.9230 -3.1903 0.9550 7 7 0.1814 -2.6401 -1.0622 8 6 -0.6776 -3.8292 -1.1378 9 6 -2.1294 -3.3772 -1.3343 10 6 -2.1992 -2.4230 -2.5251 11 6 -2.0413 -3.1243 -3.8804 12 6 -3.1419 -2.1848 -4.4029 13 6 -4.1410 -2.8712 -5.3365 14 8 -5.0152 -0.4406 -5.5332 15 8 -6.1657 -2.2020 -6.8073 16 6 -3.6322 -2.0761 -2.9485 17 6 -1.2983 -1.2000 -2.3638 18 6 0.1484 -1.6655 -2.1607 19 6 2.8365 -1.3859 -1.2557 20 6 3.3946 -2.8017 -1.4166 21 16 4.4753 -3.1699 -0.0024 22 6 3.3954 -2.8034 1.4128 23 6 2.8366 -1.3869 1.2545 24 1 -0.5944 -4.3995 -0.2126 25 1 -0.3713 -4.4510 -1.9791 26 1 -2.4764 -2.8657 -0.4365 27 1 -2.7598 -4.2455 -1.5256 28 1 -2.3337 -4.1742 -3.8658 29 1 -1.0700 -2.9616 -4.3476 30 1 -2.7601 -1.2469 -4.8059 31 1 -3.6040 -3.3452 -6.1581 32 1 -4.6966 -3.6271 -4.7816 33 1 -5.6738 0.1408 -5.9374 34 1 -6.7298 -1.4758 -7.1067 35 1 -3.9400 -1.0696 -2.6653 36 1 -4.3644 -2.8363 -2.6763 37 1 -1.3597 -0.5814 -3.2592 38 1 -1.6201 -0.6220 -1.4976 39 1 0.7756 -0.8103 -1.9094 40 1 0.5160 -2.1323 -3.0744 41 1 2.2323 -1.1350 -2.1276 42 1 3.6617 -0.6785 -1.1734 43 1 3.9684 -2.8655 -2.3411 44 1 2.5742 -3.5188 -1.4456 45 1 3.9698 -2.8684 2.3369 46 1 2.5737 -3.5190 1.4425 47 1 3.6618 -0.6794 1.1727 48 1 2.2321 -1.1384 2.1268 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 REAL300009850811.mol2 49 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 22:30:47 Heat of formation + Delta-G solvation = -85.719142 kcal Electronic energy + Delta-G solvation = -33101.592619 eV Core-core repulsion = 28709.533565 eV Total energy + Delta-G solvation = -4392.059054 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.168 amu Computer time = 2.32 seconds Orbital eigenvalues (eV) -42.48461 -41.26402 -39.28646 -37.35818 -36.55968 -34.92361 -33.23831 -32.76401 -32.20932 -32.16854 -32.01250 -29.41291 -28.46920 -26.94535 -25.03832 -24.90653 -23.84727 -22.95357 -21.80687 -21.09047 -20.12149 -18.87638 -17.94765 -17.76389 -17.26459 -16.66812 -16.56205 -16.06057 -15.89757 -15.65939 -15.53680 -15.44969 -15.23216 -15.12977 -15.00162 -14.74481 -14.59756 -14.44828 -14.11502 -13.85685 -13.72385 -13.66528 -13.52981 -13.40534 -13.08307 -13.03505 -12.84544 -12.42537 -12.30579 -12.19528 -12.10734 -11.57718 -11.31127 -11.23301 -11.07807 -11.04510 -10.92731 -10.82177 -10.39098 -10.26298 -10.15206 -9.90188 -9.60729 -9.41758 -8.63413 -6.31322 -1.82009 0.82812 1.48102 1.61926 2.15503 2.85955 2.89817 3.12909 3.20927 3.39253 3.47854 3.54992 3.64986 3.73590 3.78830 3.89236 3.91704 3.98223 4.04791 4.17166 4.19412 4.22678 4.28906 4.41417 4.47422 4.49065 4.56970 4.59715 4.63793 4.67440 4.69114 4.71499 4.80839 4.84676 4.90877 4.95820 4.96901 5.03723 5.06873 5.15480 5.19168 5.26893 5.39247 5.55028 5.78168 6.40208 6.61791 6.79776 7.21694 7.95991 8.29178 Molecular weight = 343.17amu Principal moments of inertia in cm(-1) A = 0.019162 B = 0.003391 C = 0.003227 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1460.880676 B = 8256.363025 C = 8675.173987 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.500 3.500 3 O -0.725 6.725 4 C -0.152 4.152 5 C 0.551 3.449 6 O -0.578 6.578 7 N -0.590 5.590 8 C 0.104 3.896 9 C -0.108 4.108 10 C -0.076 4.076 11 C -0.066 4.066 12 C -0.167 4.167 13 C 0.405 3.595 14 O -0.754 6.754 15 O -0.797 6.797 16 C -0.129 4.129 17 C -0.107 4.107 18 C 0.111 3.889 19 C -0.101 4.101 20 C -0.066 4.066 21 S -0.281 6.281 22 C -0.092 4.092 23 C -0.077 4.077 24 H 0.070 0.930 25 H 0.112 0.888 26 H 0.029 0.971 27 H 0.124 0.876 28 H 0.153 0.847 29 H 0.113 0.887 30 H 0.118 0.882 31 H 0.191 0.809 32 H 0.185 0.815 33 H 0.322 0.678 34 H 0.322 0.678 35 H 0.041 0.959 36 H 0.123 0.877 37 H 0.072 0.928 38 H 0.036 0.964 39 H 0.061 0.939 40 H 0.104 0.896 41 H 0.093 0.907 42 H 0.070 0.930 43 H 0.137 0.863 44 H 0.086 0.914 45 H 0.108 0.892 46 H 0.121 0.879 47 H 0.067 0.933 48 H 0.040 0.960 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.935 -18.074 -10.506 20.926 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 -0.617 6.617 2 C 0.337 3.663 3 O -0.643 6.643 4 C -0.158 4.158 5 C 0.341 3.659 6 O -0.460 6.460 7 N -0.320 5.320 8 C -0.017 4.017 9 C -0.146 4.146 10 C -0.077 4.077 11 C -0.103 4.103 12 C -0.185 4.185 13 C 0.367 3.633 14 O -0.585 6.585 15 O -0.629 6.629 16 C -0.166 4.166 17 C -0.145 4.145 18 C -0.011 4.011 19 C -0.140 4.140 20 C -0.214 4.214 21 S -0.056 6.056 22 C -0.240 4.240 23 C -0.116 4.116 24 H 0.089 0.911 25 H 0.130 0.870 26 H 0.048 0.952 27 H 0.142 0.858 28 H 0.171 0.829 29 H 0.131 0.869 30 H 0.136 0.864 31 H 0.208 0.792 32 H 0.203 0.797 33 H 0.156 0.844 34 H 0.156 0.844 35 H 0.060 0.940 36 H 0.141 0.859 37 H 0.091 0.909 38 H 0.055 0.945 39 H 0.079 0.921 40 H 0.122 0.878 41 H 0.111 0.889 42 H 0.089 0.911 43 H 0.155 0.845 44 H 0.104 0.896 45 H 0.126 0.874 46 H 0.138 0.862 47 H 0.086 0.914 48 H 0.059 0.941 Dipole moment (debyes) X Y Z Total from point charges 0.881 -19.562 -9.446 21.741 hybrid contribution -2.371 3.119 0.306 3.930 sum -1.490 -16.443 -9.141 18.872 Atomic orbital electron populations 1.90655 1.18324 1.90730 1.62019 1.18257 0.86054 0.86492 0.75541 1.90636 1.74470 1.35809 1.63401 1.21863 0.97302 0.97833 0.98776 1.20059 0.80923 0.83298 0.81616 1.90341 1.71203 1.49800 1.34682 1.47789 1.40505 1.23714 1.20035 1.21867 0.89744 0.86376 1.03683 1.21830 0.96329 0.99711 0.96745 1.21371 0.95459 0.95235 0.95600 1.23381 0.95937 0.99653 0.91286 1.23978 0.96184 1.03897 0.94452 1.33015 0.71373 0.63176 0.95741 1.93443 1.53305 1.38958 1.72841 1.93358 1.59931 1.32522 1.77103 1.23297 0.96671 1.02973 0.93669 1.21565 0.94618 0.97114 1.01245 1.22003 0.97820 0.92027 0.89242 1.21768 0.99259 0.97049 0.95886 1.23477 1.01253 0.97742 0.98942 1.86286 1.26758 1.88809 1.03726 1.24035 1.02110 0.99763 0.98050 1.21163 0.98031 0.96925 0.95503 0.91129 0.87003 0.95192 0.85776 0.82928 0.86908 0.86441 0.79184 0.79743 0.84444 0.84431 0.94034 0.85868 0.90902 0.94524 0.92088 0.87847 0.88902 0.91130 0.84460 0.89562 0.87418 0.86181 0.91386 0.94130 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.70 -44.52 13.64 19.05 0.26 -44.26 16 2 C 0.50 29.80 4.99 71.24 0.36 30.16 16 3 O -0.73 -48.91 17.76 19.04 0.34 -48.57 16 4 C -0.15 -6.98 0.42 -53.95 -0.02 -7.00 16 5 C 0.55 23.10 3.86 87.66 0.34 23.43 16 6 O -0.58 -25.90 12.52 -3.02 -0.04 -25.94 16 7 N -0.59 -19.15 2.57 -818.61 -2.10 -21.25 16 8 C 0.10 2.30 6.30 86.41 0.54 2.85 16 9 C -0.11 -1.98 5.25 30.62 0.16 -1.82 16 10 C -0.08 -1.28 0.75 -52.07 -0.04 -1.32 16 11 C -0.07 -0.23 6.41 31.02 0.20 -0.03 16 12 C -0.17 -1.56 2.96 -10.22 -0.03 -1.59 16 13 C 0.40 2.00 9.53 71.98 0.69 2.69 16 14 O -0.75 -26.48 16.53 -127.47 -2.11 -28.58 16 15 O -0.80 -27.13 17.78 -127.47 -2.27 -29.40 16 16 C -0.13 -2.00 6.78 31.02 0.21 -1.79 16 17 C -0.11 -3.18 5.02 30.62 0.15 -3.03 16 18 C 0.11 3.40 3.68 86.41 0.32 3.72 16 19 C -0.10 -3.72 4.11 30.46 0.13 -3.60 16 20 C -0.07 -1.89 6.15 71.99 0.44 -1.45 16 21 S -0.28 -9.04 22.33 -56.49 -1.26 -10.30 16 22 C -0.09 -3.40 6.06 72.01 0.44 -2.97 16 23 C -0.08 -3.44 4.30 30.49 0.13 -3.31 16 24 H 0.07 1.88 6.98 -2.39 -0.02 1.86 16 25 H 0.11 1.37 8.06 -2.38 -0.02 1.35 16 26 H 0.03 0.83 8.14 -2.39 -0.02 0.81 16 27 H 0.12 0.99 8.12 -2.39 -0.02 0.97 16 28 H 0.15 -1.02 8.03 -2.39 -0.02 -1.04 16 29 H 0.11 0.22 7.34 -2.39 -0.02 0.21 16 30 H 0.12 1.96 7.19 -2.39 -0.02 1.94 16 31 H 0.19 -1.03 8.14 -2.39 -0.02 -1.05 16 32 H 0.19 -0.80 7.84 -2.39 -0.02 -0.82 16 33 H 0.32 10.86 8.90 -74.06 -0.66 10.20 16 34 H 0.32 10.50 8.90 -74.06 -0.66 9.84 16 35 H 0.04 1.06 8.09 -2.39 -0.02 1.04 16 36 H 0.12 1.07 7.85 -2.39 -0.02 1.05 16 37 H 0.07 2.01 7.30 -2.39 -0.02 1.99 16 38 H 0.04 1.57 6.61 -2.39 -0.02 1.56 16 39 H 0.06 2.51 2.91 -2.39 -0.01 2.50 16 40 H 0.10 2.04 7.42 -2.39 -0.02 2.02 16 41 H 0.09 3.20 4.85 -2.39 -0.01 3.19 16 42 H 0.07 2.82 8.06 -2.39 -0.02 2.80 16 43 H 0.14 2.95 8.14 -2.39 -0.02 2.93 16 44 H 0.09 2.37 6.65 -2.39 -0.02 2.35 16 45 H 0.11 3.54 8.14 -2.39 -0.02 3.52 16 46 H 0.12 4.76 4.77 -13.69 -0.07 4.70 16 47 H 0.07 3.11 8.06 -2.38 -0.02 3.09 16 48 H 0.04 1.99 8.09 -2.39 -0.02 1.97 16 Total: -1.00 -109.44 364.32 -4.94 -114.38 By element: Atomic # 1 Polarization: 60.75 SS G_CDS: -1.77 Total: 58.98 kcal Atomic # 6 Polarization: 30.93 SS G_CDS: 4.01 Total: 34.94 kcal Atomic # 7 Polarization: -19.15 SS G_CDS: -2.10 Total: -21.25 kcal Atomic # 8 Polarization: -172.94 SS G_CDS: -3.81 Total: -176.75 kcal Atomic # 16 Polarization: -9.04 SS G_CDS: -1.26 Total: -10.30 kcal Total: -109.44 -4.94 -114.38 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. REAL300009850811.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 28.662 kcal (2) G-P(sol) polarization free energy of solvation -109.444 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -80.782 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.937 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.381 kcal (6) G-S(sol) free energy of system = (1) + (5) -85.719 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.32 seconds