Wall clock time and date at job start Mon Jan 13 2020 22:13:24 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 1.22449 * 1 3 3 O 1.22452 * 119.99640 * 2 1 4 4 C 1.46525 * 120.00309 * 180.02562 * 2 1 3 5 5 C 1.37967 * 125.79739 * 0.02562 * 4 2 1 6 6 C 1.39710 * 106.87090 * 179.97438 * 5 4 2 7 7 C 1.38140 * 106.87011 * 0.02562 * 6 5 4 8 8 C 1.46430 * 125.79381 * 179.97438 * 7 6 5 9 9 C 1.35165 * 119.99718 * 179.72261 * 8 7 6 10 10 C 1.46500 * 120.00071 * 180.02562 * 9 8 7 11 11 O 1.21692 * 119.99867 * 355.01637 * 10 9 8 12 12 N 1.34782 * 120.00051 * 175.01786 * 10 9 8 13 13 C 1.46921 * 120.62792 * 4.95449 * 12 10 9 14 14 C 1.53623 * 108.54327 * 126.36690 * 13 12 10 15 15 C 1.53048 * 109.23915 * 54.85617 * 14 13 12 16 16 C 1.53035 * 109.53625 * 298.50960 * 15 14 13 17 17 C 1.52996 * 109.49733 * 181.32094 * 16 15 14 18 Xx 1.57005 * 109.47364 * 175.16365 * 17 16 15 19 18 O 1.41999 * 119.99956 * 359.97438 * 18 17 16 20 19 O 1.42001 * 120.00051 * 179.97438 * 18 17 16 21 20 C 1.46923 * 120.63123 * 185.23387 * 12 10 9 22 21 O 1.34501 * 108.40240 * 0.22701 * 7 6 5 23 22 H 1.07998 * 126.56532 * 0.03332 * 5 4 2 24 23 H 1.07993 * 126.56508 * 179.97438 * 6 5 4 25 24 H 1.08002 * 120.00624 * 359.97438 * 8 7 6 26 25 H 1.07997 * 119.99871 * 0.02562 * 9 8 7 27 26 H 1.08998 * 109.58793 * 246.20182 * 13 12 10 28 27 H 1.08996 * 109.58963 * 6.62546 * 13 12 10 29 28 H 1.08994 * 109.63521 * 294.86300 * 14 13 12 30 29 H 1.08997 * 109.43144 * 174.71996 * 14 13 12 31 30 H 1.09006 * 109.45800 * 178.49246 * 15 14 13 32 31 H 1.09002 * 109.44972 * 58.52696 * 15 14 13 33 32 H 1.09002 * 109.52938 * 301.39729 * 16 15 14 34 33 H 1.09002 * 109.46827 * 295.15995 * 17 16 15 35 34 H 1.09001 * 109.47604 * 55.16137 * 17 16 15 36 35 H 0.96694 * 113.99891 * 179.97438 * 19 18 17 37 36 H 0.96697 * 113.99840 * 179.97438 * 20 18 17 38 37 H 1.09005 * 109.58629 * 353.36888 * 21 12 10 39 38 H 1.08997 * 109.58977 * 113.79590 * 21 12 10 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 1.2245 0.0000 0.0000 3 8 1.8367 1.0605 0.0000 4 6 1.9572 -1.2689 -0.0006 5 6 1.3916 -2.5273 -0.0016 6 6 2.4449 -3.4452 -0.0024 7 6 3.6156 -2.7120 -0.0012 8 6 4.9719 -3.2640 -0.0010 9 6 6.0391 -2.4345 -0.0054 10 6 7.3961 -2.9867 -0.0058 11 8 7.5640 -4.1882 0.0895 12 7 8.4584 -2.1640 -0.1116 13 6 8.2782 -0.7059 -0.1183 14 6 9.1744 -0.0978 0.9712 15 6 10.6184 -0.5534 0.7487 16 6 10.6965 -2.0779 0.8567 17 6 12.1459 -2.5297 0.6669 18 8 11.0833 -4.8236 1.2326 19 8 13.4990 -4.7360 0.7786 20 6 9.8181 -2.7083 -0.2284 21 8 3.2981 -1.4050 0.0053 22 1 0.3367 -2.7586 -0.0027 23 1 2.3601 -4.5218 -0.0030 24 1 5.1196 -4.3339 -0.0014 25 1 5.8915 -1.3647 -0.0088 26 1 8.5610 -0.3073 -1.0926 27 1 7.2353 -0.4656 0.0883 28 1 8.8351 -0.4302 1.9522 29 1 9.1236 0.9897 0.9173 30 1 11.2620 -0.1024 1.5042 31 1 10.9486 -0.2421 -0.2424 32 1 10.3433 -2.3922 1.8389 33 1 12.4704 -2.2932 -0.3465 34 1 12.7845 -2.0125 1.3830 35 1 11.2438 -5.7691 1.3564 36 1 13.4611 -5.6885 0.9405 37 1 9.7915 -3.7898 -0.0944 38 1 10.2240 -2.4698 -1.2115 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850760.mol2 39 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 22:13:24 Heat of formation + Delta-G solvation = -97.701260 kcal Electronic energy + Delta-G solvation = -25139.674777 eV Core-core repulsion = 20988.723655 eV Total energy + Delta-G solvation = -4150.951122 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 0.81 seconds Orbital eigenvalues (eV) -43.44405 -41.40338 -39.57605 -38.97444 -35.36846 -35.29824 -34.80819 -33.90044 -32.99511 -32.61299 -32.16112 -30.26911 -27.93845 -26.87542 -25.11855 -23.27607 -22.96927 -22.31001 -21.28663 -20.85803 -19.67673 -18.82552 -17.86386 -17.35214 -17.28312 -16.62034 -16.17473 -16.12302 -15.99829 -15.55541 -15.49008 -15.29363 -15.10762 -14.68569 -14.61365 -14.35329 -14.19380 -14.03152 -14.01273 -13.60455 -13.46026 -13.14056 -12.41507 -12.08005 -12.06910 -11.88969 -11.68828 -11.05671 -10.92050 -10.88977 -10.78545 -10.73461 -10.60020 -10.35575 -9.87215 -9.82395 -9.08141 -6.30060 -1.93174 -0.64931 0.70589 1.51704 1.71874 1.83496 2.19942 2.74109 3.15356 3.18293 3.28128 3.39566 3.56051 3.74086 3.80286 3.85010 3.89875 3.95360 3.98705 4.05781 4.16224 4.43649 4.48166 4.60957 4.65854 4.72409 4.78067 4.84667 4.87585 4.94880 5.01325 5.05144 5.11290 5.27072 5.43341 5.45513 5.96314 6.19476 6.59385 6.79062 6.99884 7.46805 7.92997 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.025477 B = 0.003215 C = 0.002896 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1098.755685 B = 8707.332741 C = 9666.374606 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.546 3.454 3 O -0.708 6.708 4 C -0.086 4.086 5 C -0.171 4.171 6 C -0.158 4.158 7 C -0.031 4.031 8 C 0.022 3.978 9 C -0.211 4.211 10 C 0.549 3.451 11 O -0.577 6.577 12 N -0.603 5.603 13 C 0.084 3.916 14 C -0.130 4.130 15 C -0.088 4.088 16 C -0.157 4.157 17 C 0.405 3.595 18 O -0.733 6.733 19 O -0.808 6.808 20 C 0.098 3.902 21 O -0.160 6.160 22 H 0.164 0.836 23 H 0.201 0.799 24 H 0.175 0.825 25 H 0.141 0.859 26 H 0.102 0.898 27 H 0.081 0.919 28 H 0.059 0.941 29 H 0.119 0.881 30 H 0.124 0.876 31 H 0.121 0.879 32 H 0.099 0.901 33 H 0.192 0.808 34 H 0.196 0.804 35 H 0.324 0.676 36 H 0.321 0.679 37 H 0.084 0.916 38 H 0.103 0.897 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.455 -1.023 -0.415 26.478 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 -0.607 6.607 2 C 0.383 3.617 3 O -0.625 6.625 4 C -0.140 4.140 5 C -0.190 4.190 6 C -0.177 4.177 7 C -0.081 4.081 8 C 0.003 3.997 9 C -0.232 4.232 10 C 0.341 3.659 11 O -0.458 6.458 12 N -0.335 5.335 13 C -0.037 4.037 14 C -0.167 4.167 15 C -0.125 4.125 16 C -0.176 4.176 17 C 0.366 3.634 18 O -0.565 6.565 19 O -0.639 6.639 20 C -0.024 4.024 21 O -0.056 6.056 22 H 0.181 0.819 23 H 0.218 0.782 24 H 0.192 0.808 25 H 0.158 0.842 26 H 0.120 0.880 27 H 0.099 0.901 28 H 0.078 0.922 29 H 0.138 0.862 30 H 0.142 0.858 31 H 0.139 0.861 32 H 0.118 0.882 33 H 0.209 0.791 34 H 0.214 0.786 35 H 0.158 0.842 36 H 0.154 0.846 37 H 0.102 0.898 38 H 0.121 0.879 Dipole moment (debyes) X Y Z Total from point charges 26.465 0.556 -0.605 26.477 hybrid contribution -0.660 -2.199 0.430 2.336 sum 25.804 -1.643 -0.175 25.857 Atomic orbital electron populations 1.90796 1.16749 1.89900 1.63251 1.16036 0.85274 0.84104 0.76263 1.90756 1.74128 1.35265 1.62370 1.25458 0.79902 1.00568 1.08041 1.22415 1.01759 0.90375 1.04493 1.22553 0.89096 1.01876 1.04140 1.21775 0.96198 0.80767 1.09382 1.21629 0.85215 1.00664 0.92203 1.23179 0.91786 1.01382 1.06823 1.18324 0.85786 0.85792 0.76032 1.90824 1.86829 1.16514 1.51667 1.47967 1.05934 1.07716 1.71858 1.22386 1.02234 0.77295 1.01828 1.22021 0.93713 1.02843 0.98170 1.21773 0.98814 0.84284 1.07646 1.22900 0.93423 0.98030 1.03212 1.32781 0.98450 0.22400 1.09784 1.93339 1.40903 1.24894 1.97335 1.93335 1.50396 1.23936 1.96212 1.22016 0.80696 1.01038 0.98655 1.84099 1.24284 1.27565 1.69611 0.81852 0.78183 0.80803 0.84195 0.87975 0.90102 0.92206 0.86246 0.85758 0.86114 0.88247 0.79106 0.78646 0.84223 0.84610 0.89762 0.87857 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.69 -49.17 17.77 17.27 0.31 -48.86 16 2 C 0.55 37.00 8.03 69.98 0.56 37.56 16 3 O -0.71 -51.60 18.01 20.26 0.36 -51.23 16 4 C -0.09 -4.74 7.17 24.37 0.17 -4.56 16 5 C -0.17 -7.60 10.64 22.56 0.24 -7.36 16 6 C -0.16 -5.53 10.88 22.60 0.25 -5.29 16 7 C -0.03 -1.15 7.02 24.38 0.17 -0.98 16 8 C 0.02 0.68 9.64 23.70 0.23 0.91 16 9 C -0.21 -6.08 8.99 23.72 0.21 -5.87 16 10 C 0.55 15.62 7.62 86.40 0.66 16.27 16 11 O -0.58 -21.00 15.67 -4.32 -0.07 -21.06 16 12 N -0.60 -11.39 2.97 -823.01 -2.44 -13.83 16 13 C 0.08 0.95 6.34 86.51 0.55 1.50 16 14 C -0.13 -0.54 6.10 30.82 0.19 -0.36 16 15 C -0.09 0.32 5.16 30.62 0.16 0.48 16 16 C -0.16 -0.82 2.05 -10.72 -0.02 -0.85 16 17 C 0.40 0.50 9.01 71.98 0.65 1.15 16 18 O -0.73 -23.80 14.58 -127.47 -1.86 -25.66 16 19 O -0.81 -25.83 17.78 -127.47 -2.27 -28.09 16 20 C 0.10 1.47 5.54 86.36 0.48 1.94 16 21 O -0.16 -7.76 10.28 -3.73 -0.04 -7.80 16 22 H 0.16 6.81 8.06 -2.91 -0.02 6.79 16 23 H 0.20 4.90 8.06 -2.91 -0.02 4.88 16 24 H 0.17 4.68 7.54 -2.91 -0.02 4.65 16 25 H 0.14 3.93 5.62 -2.91 -0.02 3.92 16 26 H 0.10 0.68 8.14 -2.39 -0.02 0.66 16 27 H 0.08 1.28 5.37 -2.39 -0.01 1.27 16 28 H 0.06 0.51 8.14 -2.39 -0.02 0.49 16 29 H 0.12 0.04 8.14 -2.39 -0.02 0.02 16 30 H 0.12 -1.21 8.14 -2.38 -0.02 -1.23 16 31 H 0.12 -1.14 8.14 -2.39 -0.02 -1.16 16 32 H 0.10 1.22 8.03 -2.39 -0.02 1.21 16 33 H 0.19 -1.61 8.14 -2.39 -0.02 -1.63 16 34 H 0.20 -1.78 8.14 -2.39 -0.02 -1.80 16 35 H 0.32 10.49 8.90 -74.06 -0.66 9.83 16 36 H 0.32 10.01 8.90 -74.06 -0.66 9.36 16 37 H 0.08 2.26 4.79 -2.38 -0.01 2.25 16 38 H 0.10 0.83 8.14 -2.39 -0.02 0.81 16 Total: -1.00 -118.57 331.66 -3.11 -121.68 By element: Atomic # 1 Polarization: 41.91 SS G_CDS: -1.60 Total: 40.31 kcal Atomic # 6 Polarization: 30.06 SS G_CDS: 4.49 Total: 34.55 kcal Atomic # 7 Polarization: -11.39 SS G_CDS: -2.44 Total: -13.83 kcal Atomic # 8 Polarization: -179.15 SS G_CDS: -3.56 Total: -182.71 kcal Total: -118.57 -3.11 -121.68 kcal The number of atoms in the molecule is 38 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. REAL300009850760.mol2 39 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 23.978 kcal (2) G-P(sol) polarization free energy of solvation -118.569 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -94.591 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.110 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.679 kcal (6) G-S(sol) free energy of system = (1) + (5) -97.701 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.81 seconds