Wall clock time and date at job start Mon Jan 13 2020 22:01:37 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 1.21926 * 1 3 3 O 1.21917 * 119.99792 * 2 1 4 4 C 1.50697 * 120.00143 * 180.02562 * 2 1 3 5 5 O 1.42896 * 109.47160 * 359.97438 * 4 2 1 6 6 C 1.35718 * 116.99986 * 180.02562 * 5 4 2 7 7 C 1.38994 * 119.90946 * 179.97438 * 6 5 4 8 8 C 1.37708 * 120.08606 * 180.02562 * 7 6 5 9 9 C 1.39733 * 119.90877 * 359.97438 * 8 7 6 10 10 C 1.47612 * 120.08246 * 179.97438 * 9 8 7 11 11 O 1.21581 * 120.00484 * 321.39003 * 10 9 8 12 12 N 1.34778 * 119.99495 * 141.38693 * 10 9 8 13 13 C 1.47603 * 118.64460 * 186.75876 * 12 10 9 14 14 C 1.53949 * 112.14224 * 222.13143 * 13 12 10 15 15 C 1.50881 * 110.09588 * 40.56814 * 14 13 12 16 16 C 1.52571 * 109.35566 * 268.11123 * 15 14 13 17 Xx 1.57005 * 108.51060 * 206.26086 * 16 15 14 18 17 O 1.42005 * 119.99675 * 149.99976 * 17 16 15 19 18 O 1.42002 * 120.00285 * 330.00406 * 17 16 15 20 19 C 1.47100 * 114.32333 * 85.01120 * 16 15 14 21 20 C 1.44578 * 118.64532 * 6.73853 * 12 10 9 22 21 C 1.39728 * 119.82629 * 0.27189 * 9 8 7 23 22 C 1.37705 * 119.91084 * 359.49420 * 22 9 8 24 23 H 1.09002 * 109.47139 * 239.99244 * 4 2 1 25 24 H 1.08999 * 109.47275 * 119.99324 * 4 2 1 26 25 H 1.08001 * 119.95836 * 0.02562 * 7 6 5 27 26 H 1.08003 * 120.04312 * 179.97438 * 8 7 6 28 27 H 1.08999 * 108.94415 * 101.44601 * 13 12 10 29 28 H 1.08998 * 108.87227 * 342.77260 * 13 12 10 30 29 H 1.08991 * 109.37020 * 280.37085 * 14 13 12 31 30 H 1.09004 * 109.25837 * 160.69163 * 14 13 12 32 31 H 1.08995 * 109.49172 * 148.14741 * 15 14 13 33 32 H 1.08996 * 109.50839 * 28.08528 * 15 14 13 34 33 H 1.08993 * 108.51633 * 323.91637 * 16 15 14 35 34 H 0.96693 * 113.99852 * 179.97438 * 18 17 16 36 35 H 0.96700 * 113.99441 * 359.97438 * 19 17 16 37 36 H 1.09002 * 109.32754 * 57.45809 * 20 16 15 38 37 H 1.08997 * 109.32510 * 176.93220 * 20 16 15 39 38 H 1.08994 * 109.45698 * 209.31080 * 21 12 10 40 39 H 1.09001 * 109.45086 * 329.23693 * 21 12 10 41 40 H 1.07999 * 120.04625 * 179.72229 * 22 9 8 42 41 H 1.07997 * 119.95418 * 180.21210 * 23 22 9 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 8 1.0442 -2.3912 -0.0005 6 6 1.5630 -3.6453 -0.0004 7 6 0.7146 -4.7463 0.0002 8 6 1.2371 -6.0204 0.0008 9 6 2.6221 -6.2055 0.0002 10 6 3.1863 -7.5696 0.0015 11 8 2.6588 -8.4451 0.6597 12 7 4.2862 -7.8444 -0.7273 13 6 4.7374 -9.2463 -0.8262 14 6 6.2664 -9.3740 -0.7010 15 6 6.7788 -8.4405 0.3679 16 6 7.1619 -7.1069 -0.2665 17 8 9.2298 -5.5754 0.0319 18 8 8.2888 -6.6680 2.0245 19 6 6.0417 -6.1663 -0.4227 20 6 4.9753 -6.7540 -1.3803 21 6 3.4715 -5.0961 0.0048 22 6 2.9412 -3.8252 -0.0007 23 1 2.5995 -1.3631 0.8893 24 1 2.5993 -1.3625 -0.8906 25 1 -0.3558 -4.6023 0.0003 26 1 0.5772 -6.8754 0.0018 27 1 4.4261 -9.6511 -1.7892 28 1 4.2675 -9.8248 -0.0309 29 1 6.7296 -9.1206 -1.6545 30 1 6.5211 -10.4004 -0.4370 31 1 7.6539 -8.8805 0.8460 32 1 6.0002 -8.2783 1.1132 33 1 7.5873 -7.3014 -1.2509 34 1 9.8646 -5.2044 0.6599 35 1 7.5910 -7.2608 2.3355 36 1 5.5888 -5.9798 0.5510 37 1 6.4140 -5.2266 -0.8305 38 1 5.4617 -7.1211 -2.2839 39 1 4.2574 -5.9776 -1.6449 40 1 4.5425 -5.2350 0.0089 41 1 3.5971 -2.9672 -0.0006 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300009850724.mol2 42 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 22:01:37 Heat of formation + Delta-G solvation = -115.610516 kcal Electronic energy + Delta-G solvation = -28128.670306 eV Core-core repulsion = 23821.404961 eV Total energy + Delta-G solvation = -4307.265344 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 2.76 seconds Orbital eigenvalues (eV) -42.29790 -41.03898 -39.64448 -39.05958 -38.07566 -35.34906 -35.10280 -34.44727 -32.77439 -32.52656 -32.13905 -31.44030 -29.18550 -28.22861 -26.53784 -24.57132 -24.18514 -22.81168 -21.74318 -20.57787 -20.29152 -19.33595 -18.63739 -17.90586 -17.33622 -17.26004 -16.98585 -16.61268 -16.19332 -15.78109 -15.70177 -15.62294 -15.42420 -15.29086 -15.22624 -14.89526 -14.62220 -14.47703 -14.23978 -13.97828 -13.69705 -13.52170 -13.41324 -13.21876 -12.94264 -12.58826 -12.29960 -12.03958 -11.97489 -11.74250 -11.22142 -11.10326 -10.80994 -10.60418 -10.48356 -10.18468 -10.05171 -9.86903 -9.79465 -9.32424 -6.57618 -1.96844 -0.13621 0.21016 1.52921 1.68936 2.15571 2.59727 2.64135 2.75889 2.87429 3.09688 3.26236 3.34122 3.62396 3.67511 3.73058 3.78060 3.89162 3.92469 4.06441 4.10716 4.21844 4.23364 4.34035 4.35135 4.39661 4.46115 4.50526 4.63471 4.70392 4.85338 4.91642 4.94071 4.96627 5.05622 5.16635 5.24203 5.36687 5.58313 5.98798 6.33355 6.35885 6.83264 6.90394 7.72408 8.08014 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.014450 B = 0.003999 C = 0.003301 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1937.293948 B = 7000.915214 C = 8480.784719 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.715 6.715 2 C 0.476 3.524 3 O -0.722 6.722 4 C 0.018 3.982 5 O -0.313 6.313 6 C 0.132 3.868 7 C -0.171 4.171 8 C -0.018 4.018 9 C -0.193 4.193 10 C 0.573 3.427 11 O -0.557 6.557 12 N -0.605 5.605 13 C 0.096 3.904 14 C -0.109 4.109 15 C -0.173 4.173 16 C 0.367 3.633 17 O -0.699 6.699 18 O -0.804 6.804 19 C -0.238 4.238 20 C 0.129 3.871 21 C -0.067 4.067 22 C -0.224 4.224 23 H 0.086 0.914 24 H 0.095 0.905 25 H 0.136 0.864 26 H 0.151 0.849 27 H 0.107 0.893 28 H 0.085 0.915 29 H 0.120 0.880 30 H 0.136 0.864 31 H 0.127 0.873 32 H 0.091 0.909 33 H 0.188 0.812 34 H 0.335 0.665 35 H 0.301 0.699 36 H 0.107 0.893 37 H 0.145 0.855 38 H 0.156 0.844 39 H 0.133 0.867 40 H 0.181 0.819 41 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.359 -31.635 -9.837 35.022 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 -0.632 6.632 2 C 0.314 3.686 3 O -0.641 6.641 4 C -0.059 4.059 5 O -0.226 6.226 6 C 0.085 3.915 7 C -0.190 4.190 8 C -0.037 4.037 9 C -0.196 4.196 10 C 0.363 3.637 11 O -0.436 6.436 12 N -0.336 5.336 13 C -0.024 4.024 14 C -0.146 4.146 15 C -0.210 4.210 16 C 0.345 3.655 17 O -0.532 6.532 18 O -0.631 6.631 19 C -0.275 4.275 20 C 0.005 3.995 21 C -0.084 4.084 22 C -0.242 4.242 23 H 0.104 0.896 24 H 0.113 0.887 25 H 0.154 0.846 26 H 0.168 0.832 27 H 0.125 0.875 28 H 0.103 0.897 29 H 0.138 0.862 30 H 0.154 0.846 31 H 0.144 0.856 32 H 0.110 0.890 33 H 0.205 0.795 34 H 0.169 0.831 35 H 0.131 0.869 36 H 0.124 0.876 37 H 0.163 0.837 38 H 0.174 0.826 39 H 0.151 0.849 40 H 0.197 0.803 41 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges 10.702 -31.551 -10.276 34.865 hybrid contribution 0.441 1.055 1.627 1.988 sum 11.143 -30.496 -8.650 33.601 Atomic orbital electron populations 1.90627 1.19755 1.91176 1.61600 1.18852 0.86496 0.87462 0.75821 1.90664 1.74403 1.34985 1.64096 1.23690 0.92957 0.86228 1.03037 1.86237 1.36737 1.12631 1.86969 1.20074 0.93716 0.84971 0.92757 1.20562 1.00457 0.90159 1.07806 1.21040 0.94203 0.95875 0.92562 1.19743 0.94336 0.93085 1.12425 1.18277 0.80333 0.87021 0.78026 1.90799 1.61535 1.48829 1.42403 1.47814 1.26605 1.09202 1.50027 1.22341 0.94984 0.79636 1.05451 1.21848 0.93412 1.00668 0.98715 1.22547 1.04395 0.91327 1.02721 1.31409 0.68953 0.84822 0.80358 1.93271 1.54283 1.73364 1.32265 1.94135 1.51987 1.69575 1.47397 1.23240 0.94985 1.03858 1.05428 1.22164 0.92322 0.91625 0.93415 1.22410 1.02418 0.89921 0.93654 1.21473 0.93184 1.00038 1.09531 0.89594 0.88749 0.84648 0.83171 0.87488 0.89661 0.86213 0.84578 0.85550 0.89013 0.79486 0.83104 0.86883 0.87567 0.83734 0.82603 0.84929 0.80290 0.84141 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 -0.72 -52.49 17.40 25.16 0.44 -52.06 16 2 C 0.48 31.44 8.13 71.23 0.58 32.02 16 3 O -0.72 -51.63 18.00 19.07 0.34 -51.28 16 4 C 0.02 0.86 5.29 71.23 0.38 1.24 16 5 O -0.31 -14.57 9.66 -71.41 -0.69 -15.26 16 6 C 0.13 4.53 6.70 22.63 0.15 4.68 16 7 C -0.17 -5.00 9.97 22.33 0.22 -4.77 16 8 C -0.02 -0.41 9.62 22.51 0.22 -0.20 16 9 C -0.19 -3.72 5.24 -20.08 -0.11 -3.83 16 10 C 0.57 9.04 7.30 86.72 0.63 9.68 16 11 O -0.56 -12.87 16.16 -3.97 -0.06 -12.94 16 12 N -0.61 -3.09 2.24 -821.77 -1.84 -4.92 16 13 C 0.10 -0.01 6.14 86.49 0.53 0.52 16 14 C -0.11 0.63 5.71 30.23 0.17 0.80 16 15 C -0.17 -0.40 3.85 29.76 0.11 -0.29 16 16 C 0.37 2.19 4.82 28.62 0.14 2.33 16 17 O -0.70 -23.44 17.78 -127.47 -2.27 -25.70 16 18 O -0.80 -29.20 17.50 -127.47 -2.23 -31.43 16 19 C -0.24 -1.20 4.08 29.41 0.12 -1.08 16 20 C 0.13 0.02 4.94 87.39 0.43 0.45 16 21 C -0.07 -1.24 7.28 22.50 0.16 -1.07 16 22 C -0.22 -5.97 9.01 22.32 0.20 -5.77 16 23 H 0.09 3.72 7.65 -2.39 -0.02 3.70 16 24 H 0.09 3.91 7.65 -2.39 -0.02 3.89 16 25 H 0.14 3.94 8.06 -2.91 -0.02 3.91 16 26 H 0.15 2.94 8.05 -2.91 -0.02 2.91 16 27 H 0.11 -0.43 8.14 -2.39 -0.02 -0.45 16 28 H 0.08 0.46 6.90 -2.39 -0.02 0.44 16 29 H 0.12 -1.46 7.32 -2.39 -0.02 -1.47 16 30 H 0.14 -1.14 8.14 -2.38 -0.02 -1.16 16 31 H 0.13 0.56 7.76 -2.39 -0.02 0.54 16 32 H 0.09 0.58 7.36 -2.39 -0.02 0.56 16 33 H 0.19 -0.65 7.35 -2.39 -0.02 -0.67 16 34 H 0.33 11.53 9.20 -74.06 -0.68 10.85 16 35 H 0.30 8.46 7.46 -74.06 -0.55 7.91 16 36 H 0.11 1.07 6.31 -2.39 -0.02 1.05 16 37 H 0.14 0.72 8.14 -2.39 -0.02 0.71 16 38 H 0.16 -1.48 8.06 -2.39 -0.02 -1.50 16 39 H 0.13 0.37 5.15 -2.39 -0.01 0.36 16 40 H 0.18 2.13 2.20 -2.93 -0.01 2.13 16 41 H 0.14 3.63 6.28 -2.91 -0.02 3.62 16 Total: -1.00 -117.67 334.02 -3.90 -121.56 By element: Atomic # 1 Polarization: 38.86 SS G_CDS: -1.54 Total: 37.32 kcal Atomic # 6 Polarization: 30.76 SS G_CDS: 3.95 Total: 34.71 kcal Atomic # 7 Polarization: -3.09 SS G_CDS: -1.84 Total: -4.92 kcal Atomic # 8 Polarization: -184.20 SS G_CDS: -4.47 Total: -188.67 kcal Total: -117.67 -3.90 -121.56 kcal The number of atoms in the molecule is 41 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. REAL300009850724.mol2 42 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 5.952 kcal (2) G-P(sol) polarization free energy of solvation -117.665 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -111.713 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.898 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.563 kcal (6) G-S(sol) free energy of system = (1) + (5) -115.611 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.76 seconds