Wall clock time and date at job start Wed Jan 15 2020 14:25:17 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 1.52992 * 1 3 3 N 1.46496 * 109.47545 * 2 1 4 4 C 1.46505 * 119.99754 * 269.99828 * 3 2 1 5 5 C 1.53002 * 109.47241 * 269.99579 * 4 3 2 6 6 N 1.46495 * 109.47279 * 180.02562 * 5 4 3 7 7 C 1.34775 * 120.00054 * 180.02562 * 6 5 4 8 8 O 1.21588 * 120.00166 * 0.02562 * 7 6 5 9 9 C 1.47514 * 120.00021 * 180.02562 * 7 6 5 10 10 N 1.31180 * 122.57799 * 359.70819 * 9 7 6 11 11 S 1.56195 * 108.93189 * 179.89125 * 10 9 7 12 12 N 1.69337 * 97.40285 * 0.32513 * 11 10 9 13 13 C 1.30926 * 106.29811 * 359.81024 * 12 11 10 14 14 O 1.35786 * 123.73873 * 179.97438 * 13 12 11 15 15 C 1.34775 * 120.00381 * 89.99564 * 3 2 1 16 16 O 1.21277 * 120.00341 * 180.02562 * 15 3 2 17 17 C 1.50701 * 119.99672 * 0.02562 * 15 3 2 18 18 C 1.53006 * 109.47124 * 180.02562 * 17 15 3 19 19 O 1.42659 * 109.49804 * 294.89371 * 18 17 15 20 Xx 1.42108 * 108.78294 * 240.01362 * 19 18 17 21 20 O 1.41996 * 126.48019 * 180.02562 * 20 19 18 22 21 C 1.57030 * 107.03931 * 0.02562 * 20 19 18 23 22 C 1.39095 * 132.97013 * 180.02562 * 22 20 19 24 23 C 1.38063 * 119.70817 * 179.97438 * 23 22 20 25 24 C 1.38392 * 120.06062 * 0.03769 * 24 23 22 26 25 C 1.38370 * 120.38001 * 359.93828 * 25 24 23 27 26 C 1.37975 * 120.07384 * 0.04615 * 26 25 24 28 27 H 1.09006 * 109.47094 * 60.00257 * 1 2 3 29 28 H 1.08995 * 109.47511 * 180.02562 * 1 2 3 30 29 H 1.08997 * 109.47643 * 300.00627 * 1 2 3 31 30 H 1.09001 * 109.47050 * 239.99796 * 2 1 3 32 31 H 1.09006 * 109.47094 * 119.99743 * 2 1 3 33 32 H 1.08996 * 109.46979 * 29.99638 * 4 3 2 34 33 H 1.09004 * 109.46764 * 149.99686 * 4 3 2 35 34 H 1.09000 * 109.46965 * 300.00376 * 5 4 3 36 35 H 1.09008 * 109.46478 * 60.00065 * 5 4 3 37 36 H 0.97007 * 119.99947 * 0.02562 * 6 5 4 38 37 H 1.08994 * 109.47496 * 59.99517 * 17 15 3 39 38 H 1.09007 * 109.46882 * 299.99644 * 17 15 3 40 39 H 1.09004 * 109.49611 * 54.92341 * 18 17 15 41 40 H 0.96696 * 114.00148 * 359.97044 * 21 20 19 42 41 H 1.07999 * 120.14562 * 359.71885 * 23 22 20 43 42 H 1.08006 * 119.97237 * 179.97438 * 24 23 22 44 43 H 1.08004 * 119.81352 * 179.97438 * 25 24 23 45 44 H 1.07997 * 119.96239 * 180.02562 * 26 25 24 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 1.5299 0.0000 0.0000 3 7 2.0183 1.3811 0.0000 4 6 2.2626 2.0717 -1.2688 5 6 3.7076 1.8312 -1.7104 6 7 3.9520 2.5222 -2.9788 7 6 5.1647 2.4505 -3.5626 8 8 6.0557 1.8118 -3.0367 9 6 5.4110 3.1467 -4.8395 10 7 4.4853 3.8448 -5.4534 11 16 5.0874 4.4419 -6.7651 12 7 6.6435 3.7932 -6.6060 13 6 6.6439 3.1087 -5.4899 14 8 7.7249 2.4359 -5.0182 15 6 2.2430 2.0166 1.1671 16 8 2.6469 3.1601 1.1671 17 6 1.9922 1.3060 2.4723 18 6 2.3229 2.2437 3.6352 19 8 3.7193 2.5354 3.6294 20 8 5.6450 2.2030 5.2469 21 6 3.1169 1.4720 5.7028 22 6 3.0668 0.8907 6.9655 23 6 1.8646 0.4201 7.4549 24 6 0.7157 0.5266 6.6908 25 6 0.7619 1.1048 5.4345 26 6 1.9575 1.5789 4.9351 27 1 -0.3633 0.5138 -0.8901 28 1 -0.3634 -1.0276 0.0005 29 1 -0.3634 0.5139 0.8899 30 1 1.8932 -0.5139 -0.8900 31 1 1.8933 -0.5138 0.8901 32 1 1.5818 1.6875 -2.0284 33 1 2.0956 3.1410 -1.1385 34 1 4.3884 2.2153 -0.9507 35 1 3.8745 0.7619 -1.8407 36 1 3.2410 3.0315 -3.3986 37 1 2.6226 0.4187 2.5299 38 1 0.9442 1.0116 2.5301 39 1 1.7578 3.1697 3.5279 40 1 6.2122 2.6201 4.5842 41 1 3.9651 0.8040 7.5587 42 1 1.8209 -0.0324 8.4346 43 1 -0.2225 0.1568 7.0774 44 1 -0.1389 1.1848 4.8441 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300032525782.mol2 45 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 14:25:17 Heat of formation + Delta-G solvation = 13.641872 kcal Electronic energy + Delta-G solvation = -33318.918597 eV Core-core repulsion = 28404.834963 eV Total energy + Delta-G solvation = -4914.083634 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 17.97 seconds Orbital eigenvalues (eV) -41.54012 -41.28258 -40.73351 -39.49345 -37.61919 -36.72469 -36.01358 -34.75151 -32.82258 -32.62766 -32.50947 -32.04802 -31.81138 -31.16607 -29.59350 -27.29036 -25.70535 -24.46042 -24.05872 -23.41534 -22.38917 -21.94593 -20.99239 -19.98616 -19.56276 -18.66070 -18.37974 -17.74044 -17.49255 -17.11254 -16.86694 -16.73889 -16.32805 -15.99810 -15.82125 -15.77103 -15.37867 -15.31074 -15.12633 -14.86560 -14.73046 -14.63774 -14.50146 -14.25550 -13.98919 -13.79697 -13.64314 -13.52014 -13.15719 -12.90878 -12.72960 -12.63545 -12.48412 -12.44530 -12.37000 -11.91378 -11.42673 -11.13790 -11.12213 -11.04381 -10.94418 -10.67554 -10.63336 -10.33122 -10.27745 -9.95854 -9.85433 -9.81365 -8.61637 -6.86276 -2.83237 -0.58511 -0.49696 -0.30952 0.69671 1.26542 1.49076 1.50629 1.72626 2.09402 2.32411 2.42737 2.78079 2.83699 3.36950 3.48584 3.71696 3.73268 3.77075 3.82505 3.83281 3.91900 4.01404 4.05144 4.07944 4.22614 4.27964 4.30070 4.43637 4.53208 4.57697 4.60668 4.63930 4.72210 4.73735 4.79343 4.92624 4.94922 5.01290 5.05240 5.23753 5.31204 5.41621 5.45359 5.51110 6.12294 6.31172 6.43302 6.48362 7.04606 7.12068 7.14951 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.014936 B = 0.001816 C = 0.001695 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1874.160033 B =15410.610361 C =16512.410147 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.090 3.910 3 N -0.608 5.608 4 C 0.119 3.881 5 C 0.113 3.887 6 N -0.698 5.698 7 C 0.600 3.400 8 O -0.558 6.558 9 C -0.087 4.087 10 N -0.469 5.469 11 S 0.527 5.473 12 N -0.640 5.640 13 C 0.356 3.644 14 O -0.732 6.732 15 C 0.506 3.494 16 O -0.580 6.580 17 C -0.145 4.145 18 C 0.109 3.891 19 O -0.460 6.460 20 O -0.796 6.796 21 C 0.259 3.741 22 C -0.122 4.122 23 C -0.045 4.045 24 C -0.066 4.066 25 C -0.057 4.057 26 C -0.075 4.075 27 H 0.053 0.947 28 H 0.090 0.910 29 H 0.070 0.930 30 H 0.084 0.916 31 H 0.097 0.903 32 H 0.123 0.877 33 H 0.078 0.922 34 H 0.027 0.973 35 H 0.069 0.931 36 H 0.418 0.582 37 H 0.104 0.896 38 H 0.158 0.842 39 H 0.110 0.890 40 H 0.321 0.679 41 H 0.174 0.826 42 H 0.216 0.784 43 H 0.217 0.783 44 H 0.214 0.786 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -37.605 -12.087 29.785 49.471 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 -0.221 4.221 2 C -0.031 4.031 3 N -0.341 5.341 4 C -0.005 4.005 5 C -0.012 4.012 6 N -0.353 5.353 7 C 0.382 3.618 8 O -0.435 6.435 9 C -0.275 4.275 10 N -0.320 5.320 11 S 0.567 5.433 12 N -0.514 5.514 13 C 0.140 3.860 14 O -0.645 6.645 15 C 0.296 3.704 16 O -0.459 6.459 17 C -0.185 4.185 18 C 0.045 3.955 19 O -0.407 6.407 20 O -0.624 6.624 21 C 0.251 3.749 22 C -0.139 4.139 23 C -0.062 4.062 24 C -0.082 4.082 25 C -0.073 4.073 26 C -0.076 4.076 27 H 0.072 0.928 28 H 0.109 0.891 29 H 0.089 0.911 30 H 0.102 0.898 31 H 0.116 0.884 32 H 0.141 0.859 33 H 0.096 0.904 34 H 0.046 0.954 35 H 0.087 0.913 36 H 0.255 0.745 37 H 0.122 0.878 38 H 0.176 0.824 39 H 0.126 0.874 40 H 0.153 0.847 41 H 0.191 0.809 42 H 0.233 0.767 43 H 0.233 0.767 44 H 0.231 0.769 Dipole moment (debyes) X Y Z Total from point charges -37.276 -11.405 29.469 48.867 hybrid contribution 3.117 0.469 -0.382 3.176 sum -34.158 -10.936 29.087 46.179 Atomic orbital electron populations 1.22166 0.93052 1.03901 1.02941 1.22020 0.96504 0.79718 1.04886 1.48031 1.65698 1.15967 1.04403 1.21418 0.92918 0.99368 0.86777 1.21674 0.98596 0.97078 0.83892 1.45387 1.12208 1.53890 1.23865 1.17043 0.82736 0.79579 0.82411 1.90778 1.45393 1.42968 1.64315 1.22443 0.92839 1.09825 1.02419 1.71896 1.34605 1.12625 1.12826 1.80864 0.99415 1.45397 1.17632 1.77060 1.17638 1.30883 1.25816 1.21112 0.91447 0.87204 0.86266 1.93846 1.36943 1.57494 1.76176 1.21272 0.76027 0.86344 0.86784 1.90757 1.46319 1.20905 1.87918 1.22384 1.06915 0.99422 0.89747 1.20548 0.89037 0.96478 0.89429 1.95204 1.17158 1.68897 1.59486 1.93343 1.40650 1.84992 1.43427 1.30127 0.50444 1.02165 0.92120 1.22322 1.03067 0.97528 0.91025 1.22083 0.85342 0.96210 1.02541 1.22384 1.01495 0.93133 0.91226 1.21778 0.93484 0.94726 0.97358 1.22372 0.89120 1.00970 0.95140 0.92776 0.89077 0.91143 0.89759 0.88448 0.85884 0.90391 0.95443 0.91298 0.74456 0.87763 0.82442 0.87423 0.84700 0.80854 0.76702 0.76651 0.76929 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 192. 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 -0.16 -0.77 10.24 71.98 0.74 -0.04 16 2 C 0.09 0.99 5.93 86.38 0.51 1.51 16 3 N -0.61 -12.84 2.47 -821.82 -2.03 -14.88 16 4 C 0.12 2.96 5.52 86.38 0.48 3.43 16 5 C 0.11 4.06 6.00 86.38 0.52 4.58 16 6 N -0.70 -28.57 5.55 -466.30 -2.59 -31.16 16 7 C 0.60 33.26 7.81 86.69 0.68 33.94 16 8 O -0.56 -36.63 15.72 13.50 0.21 -36.42 16 9 C -0.09 -5.01 6.69 41.98 0.28 -4.73 16 10 N -0.47 -21.96 10.83 -77.90 -0.84 -22.80 16 11 S 0.53 23.19 24.20 -56.49 -1.37 21.82 16 12 N -0.64 -38.68 12.18 -177.23 -2.16 -40.84 16 13 C 0.36 24.22 8.19 85.12 0.70 24.92 16 14 O -0.73 -59.26 17.64 -73.66 -1.30 -60.56 16 15 C 0.51 13.48 7.55 87.66 0.66 14.14 16 16 O -0.58 -22.74 15.00 10.69 0.16 -22.58 16 17 C -0.15 -2.33 3.94 29.85 0.12 -2.21 16 18 C 0.11 2.40 3.12 29.79 0.09 2.49 16 19 O -0.46 -18.64 13.93 -121.96 -1.70 -20.34 16 20 O -0.80 -38.71 18.54 -128.58 -2.38 -41.09 16 21 C 0.26 4.50 10.28 22.77 0.23 4.73 16 22 C -0.12 -0.68 10.09 22.43 0.23 -0.46 16 23 C -0.04 0.31 10.04 22.26 0.22 0.54 16 24 C -0.07 0.70 10.04 22.34 0.22 0.92 16 25 C -0.06 0.28 10.04 22.24 0.22 0.51 16 26 C -0.08 -0.73 5.56 -19.69 -0.11 -0.84 16 27 H 0.05 0.38 8.14 -2.38 -0.02 0.36 16 28 H 0.09 0.09 8.14 -2.39 -0.02 0.08 16 29 H 0.07 0.15 7.22 -2.39 -0.02 0.13 16 30 H 0.08 0.98 8.07 -2.39 -0.02 0.96 16 31 H 0.10 0.76 6.44 -2.38 -0.02 0.74 16 32 H 0.12 2.10 8.07 -2.39 -0.02 2.08 16 33 H 0.08 2.18 7.42 -2.38 -0.02 2.17 16 34 H 0.03 1.23 8.14 -2.39 -0.02 1.21 16 35 H 0.07 2.43 8.14 -2.38 -0.02 2.41 16 36 H 0.42 14.33 7.96 -92.70 -0.74 13.59 16 37 H 0.10 1.67 7.40 -2.39 -0.02 1.65 16 38 H 0.16 0.45 7.19 -2.38 -0.02 0.43 16 39 H 0.11 2.41 7.95 -2.38 -0.02 2.39 16 40 H 0.32 15.71 9.30 -74.06 -0.69 15.02 16 41 H 0.17 1.06 8.06 -2.91 -0.02 1.04 16 42 H 0.22 -3.28 8.06 -2.91 -0.02 -3.30 16 43 H 0.22 -4.27 8.06 -2.91 -0.02 -4.29 16 44 H 0.21 -2.81 8.06 -2.91 -0.02 -2.83 16 Total: -1.00 -141.64 398.94 -9.95 -151.58 By element: Atomic # 1 Polarization: 35.57 SS G_CDS: -1.74 Total: 33.83 kcal Atomic # 6 Polarization: 77.65 SS G_CDS: 5.79 Total: 83.44 kcal Atomic # 7 Polarization: -102.06 SS G_CDS: -7.62 Total: -109.68 kcal Atomic # 8 Polarization: -175.98 SS G_CDS: -5.01 Total: -180.99 kcal Atomic # 16 Polarization: 23.19 SS G_CDS: -1.37 Total: 21.82 kcal Total: -141.64 -9.95 -151.58 kcal The number of atoms in the molecule is 44 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. REAL300032525782.mol2 45 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 165.224 kcal (2) G-P(sol) polarization free energy of solvation -141.635 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 23.588 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.947 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -151.582 kcal (6) G-S(sol) free energy of system = (1) + (5) 13.642 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.98 seconds