Wall clock time and date at job start Thu Jan 16 2020 22:41:02 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 1.53003 * 1 3 3 C 1.53000 * 109.46773 * 2 1 4 4 C 1.50699 * 109.47478 * 239.99546 * 2 1 3 5 5 O 1.21924 * 119.99476 * 30.00346 * 4 2 1 6 6 O 1.21913 * 120.00121 * 209.99838 * 4 2 1 7 7 C 1.50704 * 109.46960 * 119.99662 * 2 1 3 8 8 C 1.38284 * 119.92208 * 180.02562 * 7 2 1 9 9 C 1.38105 * 120.07205 * 180.02562 * 8 7 2 10 10 C 1.38915 * 119.92799 * 359.97438 * 9 8 7 11 11 N 1.39666 * 120.07686 * 179.72641 * 10 9 8 12 12 C 1.46503 * 120.00126 * 180.02562 * 11 10 9 13 13 C 1.50694 * 109.47216 * 179.97438 * 12 11 10 14 14 C 1.38370 * 119.88021 * 269.72015 * 13 12 11 15 15 C 1.37980 * 120.12357 * 179.76423 * 14 13 12 16 16 C 1.39387 * 119.87510 * 0.53413 * 15 14 13 17 Xx 1.57001 * 120.11997 * 179.69899 * 16 15 14 18 17 O 1.42003 * 119.99870 * 180.02562 * 17 16 15 19 18 O 1.41999 * 119.99870 * 0.02562 * 17 16 15 20 19 C 1.39393 * 119.75853 * 359.72472 * 16 15 14 21 20 C 1.37971 * 119.87690 * 359.97438 * 20 16 15 22 21 C 1.38912 * 119.84585 * 0.02562 * 10 9 8 23 22 C 1.38103 * 119.93079 * 359.97438 * 22 10 9 24 23 H 1.08997 * 109.47123 * 300.00067 * 1 2 3 25 24 H 1.08996 * 109.47085 * 60.00365 * 1 2 3 26 25 H 1.09001 * 109.47025 * 180.02562 * 1 2 3 27 26 H 1.09003 * 109.47080 * 179.97438 * 3 2 1 28 27 H 1.08996 * 109.47017 * 299.99677 * 3 2 1 29 28 H 1.08997 * 109.47350 * 60.00072 * 3 2 1 30 29 H 1.07992 * 119.96794 * 0.03996 * 8 7 2 31 30 H 1.07996 * 120.04076 * 179.97438 * 9 8 7 32 31 H 0.97002 * 120.00635 * 359.97438 * 11 10 9 33 32 H 1.08999 * 109.47036 * 300.00237 * 12 11 10 34 33 H 1.09004 * 109.47408 * 59.99921 * 12 11 10 35 34 H 1.07998 * 119.93676 * 0.02562 * 14 13 12 36 35 H 1.08001 * 120.05667 * 180.23567 * 15 14 13 37 36 H 0.96696 * 113.99690 * 180.02562 * 18 17 16 38 37 H 0.96705 * 113.99780 * 179.97438 * 19 17 16 39 38 H 1.07995 * 120.05998 * 180.02562 * 20 16 15 40 39 H 1.07994 * 119.93939 * 180.02562 * 21 20 16 41 40 H 1.08007 * 120.03675 * 179.97438 * 22 10 9 42 41 H 1.07993 * 119.96688 * 179.97438 * 23 22 10 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 2.0399 1.4425 0.0000 4 6 2.0324 -0.7105 -1.2304 5 8 1.3735 -0.6930 -2.2561 6 8 3.0977 -1.3026 -1.2001 7 6 2.0323 -0.7104 1.2305 8 6 3.3922 -0.8353 1.4481 9 6 3.8559 -1.4861 2.5744 10 6 2.9546 -2.0151 3.4897 11 7 3.4202 -2.6789 4.6269 12 6 2.4682 -3.2366 5.5907 13 6 3.2216 -3.8958 6.7171 14 6 3.5570 -5.2354 6.6309 15 6 4.2511 -5.8429 7.6571 16 6 4.6047 -5.1072 8.7870 17 8 5.7467 -5.0426 11.1113 18 8 5.7386 -7.1677 9.8730 19 6 4.2595 -3.7593 8.8709 20 6 3.5709 -3.1605 7.8361 21 6 1.5893 -1.8877 3.2679 22 6 1.1323 -1.2357 2.1395 23 1 -0.3633 0.5138 0.8900 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 3.1300 1.4426 0.0005 27 1 1.6766 1.9563 -0.8900 28 1 1.6766 1.9564 0.8900 29 1 4.0924 -0.4234 0.7366 30 1 4.9181 -1.5838 2.7436 31 1 4.3738 -2.7714 4.7783 32 1 1.8443 -2.4367 5.9896 33 1 1.8387 -3.9750 5.0941 34 1 3.2787 -5.8056 5.7569 35 1 4.5157 -6.8877 7.5870 36 1 6.2267 -5.5508 11.7794 37 1 6.2193 -7.5012 10.6430 38 1 4.5313 -3.1846 9.7439 39 1 3.3033 -2.1162 7.8998 40 1 0.8858 -2.2982 3.9773 41 1 0.0709 -1.1367 1.9664 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300017999860.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:41:02 Heat of formation + Delta-G solvation = 7.181421 kcal Electronic energy + Delta-G solvation = -24957.506199 eV Core-core repulsion = 21036.477616 eV Total energy + Delta-G solvation = -3921.028583 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.150 amu Computer time = 5.29 seconds Orbital eigenvalues (eV) -41.91878 -40.99217 -39.99442 -37.89497 -35.53044 -35.08243 -32.98634 -32.68425 -32.55591 -31.12642 -30.60447 -29.71249 -28.38952 -26.91309 -24.93709 -24.11053 -23.76419 -22.81429 -22.34556 -19.69444 -19.29309 -18.14167 -17.37321 -16.92643 -16.85483 -16.39145 -16.14695 -16.08537 -15.63478 -15.52039 -15.46056 -15.24831 -14.94092 -14.79565 -14.36605 -14.09126 -13.85075 -13.69384 -13.41066 -13.34650 -13.34460 -13.31827 -12.87811 -12.60159 -12.55649 -12.11694 -11.85771 -11.29907 -10.61763 -10.58436 -10.52160 -10.35374 -10.28055 -9.51771 -9.30433 -9.26396 -9.19227 -8.46895 -6.31000 -1.96980 -0.63507 -0.22523 -0.03865 0.14615 1.26790 2.15157 2.25980 2.90050 2.95473 3.08238 3.24614 3.35514 3.36675 3.47174 3.60084 3.68616 3.71727 3.83118 3.98444 4.09135 4.21530 4.26402 4.29629 4.34819 4.47432 4.58700 4.64806 4.66337 4.69481 4.73846 4.79641 4.82298 4.84790 4.91591 4.99222 5.05170 5.14549 5.21728 5.27364 5.30956 5.39895 5.47930 5.59343 7.56186 7.67188 7.92975 8.19864 Molecular weight = 301.15amu Principal moments of inertia in cm(-1) A = 0.035117 B = 0.002443 C = 0.002411 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 797.149832 B =11458.066554 C =11609.952228 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.127 4.127 2 C -0.117 4.117 3 C -0.120 4.120 4 C 0.487 3.513 5 O -0.718 6.718 6 O -0.710 6.710 7 C 0.044 3.956 8 C -0.083 4.083 9 C -0.103 4.103 10 C 0.249 3.751 11 N -0.519 5.519 12 C 0.125 3.875 13 C -0.107 4.107 14 C -0.019 4.019 15 C -0.138 4.138 16 C 0.312 3.688 17 O -1.095 7.095 18 O -1.097 7.097 19 C -0.136 4.136 20 C -0.015 4.015 21 C -0.087 4.087 22 C -0.100 4.100 23 H 0.104 0.896 24 H 0.042 0.958 25 H 0.055 0.945 26 H 0.053 0.947 27 H 0.047 0.953 28 H 0.101 0.899 29 H 0.126 0.874 30 H 0.179 0.821 31 H 0.439 0.561 32 H 0.180 0.820 33 H 0.171 0.829 34 H 0.216 0.784 35 H 0.137 0.863 36 H 0.234 0.766 37 H 0.233 0.767 38 H 0.140 0.860 39 H 0.223 0.777 40 H 0.214 0.786 41 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.367 18.616 -12.912 29.166 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 -0.183 4.183 2 C -0.119 4.119 3 C -0.177 4.177 4 C 0.325 3.675 5 O -0.635 6.635 6 O -0.627 6.627 7 C 0.044 3.956 8 C -0.103 4.103 9 C -0.121 4.121 10 C 0.124 3.876 11 N -0.142 5.142 12 C 0.006 3.994 13 C -0.107 4.107 14 C -0.037 4.037 15 C -0.156 4.156 16 C 0.303 3.697 17 O -0.917 6.917 18 O -0.918 6.918 19 C -0.154 4.154 20 C -0.032 4.032 21 C -0.105 4.105 22 C -0.120 4.120 23 H 0.122 0.878 24 H 0.062 0.938 25 H 0.074 0.926 26 H 0.072 0.928 27 H 0.067 0.933 28 H 0.120 0.880 29 H 0.144 0.856 30 H 0.196 0.804 31 H 0.281 0.719 32 H 0.197 0.803 33 H 0.188 0.812 34 H 0.233 0.767 35 H 0.155 0.845 36 H 0.060 0.940 37 H 0.060 0.940 38 H 0.158 0.842 39 H 0.239 0.761 40 H 0.231 0.769 41 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -19.127 19.001 -14.244 30.491 hybrid contribution 2.712 -1.661 2.035 3.776 sum -16.414 17.339 -12.209 26.817 Atomic orbital electron populations 1.21766 0.91111 1.02388 1.03085 1.21091 0.99293 0.97665 0.93844 1.21684 1.01044 0.91522 1.03435 1.18931 0.83400 0.78816 0.86384 1.90683 1.65030 1.71282 1.36517 1.90632 1.30015 1.53782 1.88265 1.20906 0.94891 0.88397 0.91414 1.21424 0.95643 0.96976 0.96244 1.21678 1.02560 0.95738 0.92117 1.18677 0.94319 0.89100 0.85539 1.46950 1.14236 1.37687 1.15300 1.21824 0.89987 1.02422 0.85217 1.20229 1.00608 0.93072 0.96835 1.21686 0.91883 0.94963 0.95124 1.21877 1.00200 1.03720 0.89783 1.28788 0.88183 0.86559 0.66210 1.93332 1.78228 1.66986 1.53129 1.93341 1.78172 1.78313 1.41996 1.21912 1.00196 0.89863 1.03395 1.21714 0.91674 1.02551 0.87252 1.21983 0.93206 0.96738 0.98570 1.21874 1.02454 0.95277 0.92366 0.87756 0.93832 0.92559 0.92783 0.93345 0.88048 0.85571 0.80390 0.71911 0.80336 0.81177 0.76734 0.84530 0.93988 0.94007 0.84212 0.76082 0.76876 0.80710 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -0.13 -2.28 6.73 71.98 0.48 -1.79 16 2 C -0.12 -2.73 0.82 -53.67 -0.04 -2.77 16 3 C -0.12 -2.29 8.27 71.98 0.60 -1.70 16 4 C 0.49 21.07 6.80 71.24 0.48 21.56 16 5 O -0.72 -38.55 17.07 19.04 0.33 -38.23 16 6 O -0.71 -34.17 15.45 19.08 0.29 -33.87 16 7 C 0.04 0.53 4.67 -19.84 -0.09 0.44 16 8 C -0.08 -0.86 7.92 22.25 0.18 -0.69 16 9 C -0.10 0.23 9.90 22.40 0.22 0.45 16 10 C 0.25 -2.62 6.65 38.22 0.25 -2.37 16 11 N -0.52 8.57 5.72 -343.13 -1.96 6.61 16 12 C 0.13 -2.38 5.03 85.63 0.43 -1.95 16 13 C -0.11 0.55 5.26 -19.80 -0.10 0.44 16 14 C -0.02 -0.07 9.68 22.24 0.22 0.14 16 15 C -0.14 -3.74 9.75 22.49 0.22 -3.52 16 16 C 0.31 13.31 9.80 22.82 0.22 13.53 16 17 O -1.10 -93.72 17.25 -127.47 -2.20 -95.92 16 18 O -1.10 -94.41 17.25 -127.47 -2.20 -96.60 16 19 C -0.14 -3.54 9.75 22.48 0.22 -3.32 16 20 C -0.01 -0.04 9.68 22.24 0.22 0.18 16 21 C -0.09 0.97 9.31 22.40 0.21 1.17 16 22 C -0.10 0.03 8.97 22.25 0.20 0.23 16 23 H 0.10 0.71 7.51 -2.39 -0.02 0.69 16 24 H 0.04 1.07 7.85 -2.39 -0.02 1.05 16 25 H 0.06 0.99 7.51 -2.39 -0.02 0.98 16 26 H 0.05 1.08 7.38 -2.39 -0.02 1.06 16 27 H 0.05 1.13 8.14 -2.39 -0.02 1.11 16 28 H 0.10 0.99 8.14 -2.39 -0.02 0.97 16 29 H 0.13 2.28 6.76 -2.91 -0.02 2.26 16 30 H 0.18 -1.25 8.06 -2.91 -0.02 -1.27 16 31 H 0.44 -7.37 8.48 -92.71 -0.79 -8.16 16 32 H 0.18 -4.70 7.90 -2.39 -0.02 -4.71 16 33 H 0.17 -4.17 7.88 -2.38 -0.02 -4.19 16 34 H 0.22 -1.47 8.06 -2.91 -0.02 -1.49 16 35 H 0.14 4.83 7.77 -2.91 -0.02 4.81 16 36 H 0.23 20.64 8.90 -74.06 -0.66 19.98 16 37 H 0.23 20.72 8.90 -74.05 -0.66 20.06 16 38 H 0.14 4.72 7.77 -2.91 -0.02 4.70 16 39 H 0.22 -2.11 8.06 -2.91 -0.02 -2.14 16 40 H 0.21 -4.70 6.74 -2.91 -0.02 -4.72 16 41 H 0.18 -0.55 5.88 -2.91 -0.02 -0.57 16 Total: -1.00 -203.32 349.42 -4.26 -207.58 By element: Atomic # 1 Polarization: 32.83 SS G_CDS: -2.43 Total: 30.40 kcal Atomic # 6 Polarization: 16.13 SS G_CDS: 3.91 Total: 20.04 kcal Atomic # 7 Polarization: 8.57 SS G_CDS: -1.96 Total: 6.61 kcal Atomic # 8 Polarization: -260.85 SS G_CDS: -3.78 Total: -264.63 kcal Total: -203.32 -4.26 -207.58 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. REAL300017999860.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 214.759 kcal (2) G-P(sol) polarization free energy of solvation -203.318 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 11.442 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.260 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -207.578 kcal (6) G-S(sol) free energy of system = (1) + (5) 7.181 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.29 seconds