Wall clock time and date at job start Thu Jan 16 2020 23:50:10 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 1.21924 * 1 3 3 O 1.21913 * 120.00470 * 2 1 4 4 C 1.50702 * 119.99583 * 180.02562 * 2 1 3 5 5 O 1.42901 * 109.47179 * 359.97438 * 4 2 1 6 6 C 1.35999 * 116.99979 * 179.97438 * 5 4 2 7 7 C 1.38701 * 119.98251 * 180.02562 * 6 5 4 8 8 C 1.38107 * 120.01819 * 180.02562 * 7 6 5 9 9 C 1.38865 * 119.98530 * 0.02562 * 8 7 6 10 10 N 1.39932 * 120.02151 * 180.02562 * 9 8 7 11 11 C 1.46500 * 120.00333 * 180.02562 * 10 9 8 12 12 C 1.50696 * 109.47293 * 179.97438 * 11 10 9 13 13 C 1.38372 * 119.87624 * 89.99908 * 12 11 10 14 14 C 1.37974 * 120.12217 * 179.97438 * 13 12 11 15 15 C 1.39386 * 119.87591 * 0.02562 * 14 13 12 16 Xx 1.57007 * 120.11998 * 179.97438 * 15 14 13 17 16 O 1.41999 * 120.00120 * 0.02562 * 16 15 14 18 17 O 1.42000 * 119.99657 * 179.97438 * 16 15 14 19 18 C 1.39393 * 119.76082 * 0.25305 * 15 14 13 20 19 C 1.37971 * 119.86936 * 359.51307 * 19 15 14 21 20 C 1.38852 * 119.95789 * 0.27474 * 9 8 7 22 21 C 1.38113 * 119.98146 * 359.47100 * 21 9 8 23 22 H 1.08998 * 109.47191 * 240.00155 * 4 2 1 24 23 H 1.09001 * 109.47317 * 120.00155 * 4 2 1 25 24 H 1.07997 * 119.98760 * 359.97438 * 7 6 5 26 25 H 1.08006 * 120.01104 * 179.97438 * 8 7 6 27 26 H 0.97004 * 120.00071 * 359.97438 * 10 9 8 28 27 H 1.09000 * 109.46925 * 59.99653 * 11 10 9 29 28 H 1.08999 * 109.46641 * 300.00161 * 11 10 9 30 29 H 1.08005 * 119.93680 * 359.97438 * 13 12 11 31 30 H 1.08002 * 120.06104 * 179.97438 * 14 13 12 32 31 H 0.96692 * 114.00189 * 180.02562 * 17 16 15 33 32 H 0.96708 * 113.99780 * 179.97438 * 18 16 15 34 33 H 1.07997 * 120.06280 * 179.74775 * 19 15 14 35 34 H 1.08011 * 119.93633 * 180.23315 * 20 19 15 36 35 H 1.08005 * 120.01124 * 179.72585 * 21 9 8 37 36 H 1.07998 * 119.99040 * 180.22676 * 22 21 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 8 1.0440 -2.3913 -0.0005 6 6 1.5637 -3.6480 -0.0015 7 6 0.7184 -4.7477 -0.0020 8 6 1.2454 -6.0243 -0.0025 9 6 2.6220 -6.2068 -0.0020 10 7 3.1568 -7.4999 -0.0030 11 6 4.6091 -7.6920 -0.0019 12 6 4.9209 -9.1664 -0.0027 13 6 5.0645 -9.8398 -1.2030 14 6 5.3504 -11.1896 -1.2097 15 6 5.4941 -11.8749 -0.0044 16 8 5.9673 -14.1046 -1.2355 17 8 5.9652 -14.1064 1.2240 18 6 5.3426 -11.1927 1.2017 19 6 5.0615 -9.8419 1.1966 20 6 3.4675 -5.1054 0.0048 21 6 2.9388 -3.8294 0.0000 22 1 2.5993 -1.3634 0.8894 23 1 2.5993 -1.3626 -0.8906 24 1 -0.3522 -4.6056 -0.0011 25 1 0.5871 -6.8805 -0.0024 26 1 2.5659 -8.2692 -0.0037 27 1 5.0359 -7.2313 0.8890 28 1 5.0375 -7.2291 -0.8909 29 1 4.9525 -9.3079 -2.1362 30 1 5.4619 -11.7144 -2.1470 31 1 6.1657 -15.0456 -1.1350 32 1 6.1638 -15.0474 1.1224 33 1 5.4488 -11.7197 2.1384 34 1 4.9476 -9.3115 2.1305 35 1 4.5383 -5.2464 0.0097 36 1 3.5963 -2.9727 0.0016 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018329492.mol2 37 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 23:50:10 Heat of formation + Delta-G solvation = -27.534717 kcal Electronic energy + Delta-G solvation = -22587.640078 eV Core-core repulsion = 18657.499136 eV Total energy + Delta-G solvation = -3930.140942 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 0.78 seconds Orbital eigenvalues (eV) -42.07732 -41.06345 -40.17486 -39.20482 -36.95219 -35.13700 -33.18775 -32.73605 -32.67810 -31.12760 -30.60076 -30.37876 -28.86777 -26.91598 -24.44201 -24.10360 -23.23426 -22.42850 -20.77031 -19.76949 -19.06440 -18.09949 -17.55923 -17.36510 -16.90184 -16.57184 -16.30536 -16.12649 -15.71479 -15.67858 -15.44768 -15.27899 -14.91168 -14.86448 -14.53319 -14.12733 -14.06802 -13.92384 -13.66288 -13.38866 -13.33083 -12.64995 -12.38080 -12.29617 -10.81231 -10.60692 -10.60388 -10.59768 -10.57136 -10.47402 -9.89584 -9.30495 -9.26166 -9.19000 -8.47039 -6.11447 -1.95983 -0.62268 -0.21980 -0.06725 -0.02488 1.30641 1.68810 2.15771 2.16772 2.76740 2.98499 3.08386 3.13242 3.30138 3.36166 3.36903 3.56932 3.60959 3.71008 3.80901 4.07966 4.19050 4.28335 4.28661 4.32389 4.38235 4.50372 4.55866 4.65307 4.66876 4.73048 4.86203 4.86938 4.97642 5.15262 5.22720 5.29104 5.63848 5.83223 7.56031 7.67019 7.80090 8.05853 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.050165 B = 0.002279 C = 0.002263 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 558.020230 B =12280.958273 C =12367.332486 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.468 3.532 3 O -0.723 6.723 4 C 0.006 3.994 5 O -0.266 6.266 6 C 0.190 3.810 7 C -0.119 4.119 8 C -0.068 4.068 9 C 0.236 3.764 10 N -0.536 5.536 11 C 0.128 3.872 12 C -0.104 4.104 13 C -0.017 4.017 14 C -0.137 4.137 15 C 0.311 3.689 16 O -1.097 7.097 17 O -1.097 7.097 18 C -0.137 4.137 19 C -0.017 4.017 20 C -0.060 4.060 21 C -0.172 4.172 22 H 0.119 0.881 23 H 0.119 0.881 24 H 0.159 0.841 25 H 0.196 0.804 26 H 0.440 0.560 27 H 0.169 0.831 28 H 0.169 0.831 29 H 0.219 0.781 30 H 0.138 0.862 31 H 0.233 0.767 32 H 0.233 0.767 33 H 0.138 0.862 34 H 0.219 0.781 35 H 0.209 0.791 36 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.290 15.632 0.029 15.975 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 -0.635 6.635 2 C 0.306 3.694 3 O -0.642 6.642 4 C -0.070 4.070 5 O -0.173 6.173 6 C 0.138 3.862 7 C -0.139 4.139 8 C -0.087 4.087 9 C 0.112 3.888 10 N -0.159 5.159 11 C 0.008 3.992 12 C -0.105 4.105 13 C -0.035 4.035 14 C -0.155 4.155 15 C 0.302 3.698 16 O -0.919 6.919 17 O -0.919 6.919 18 C -0.155 4.155 19 C -0.035 4.035 20 C -0.078 4.078 21 C -0.192 4.192 22 H 0.136 0.864 23 H 0.136 0.864 24 H 0.177 0.823 25 H 0.213 0.787 26 H 0.282 0.718 27 H 0.186 0.814 28 H 0.186 0.814 29 H 0.236 0.764 30 H 0.155 0.845 31 H 0.060 0.940 32 H 0.060 0.940 33 H 0.155 0.845 34 H 0.236 0.764 35 H 0.226 0.774 36 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges -3.813 17.562 0.030 17.971 hybrid contribution 0.515 -3.769 -0.005 3.804 sum -3.299 13.792 0.025 14.181 Atomic orbital electron populations 1.90691 1.19964 1.91188 1.61647 1.19000 0.86554 0.87857 0.76038 1.90737 1.74366 1.35233 1.63850 1.24151 0.92690 0.84701 1.05449 1.86404 1.38661 1.13453 1.78817 1.20849 0.94568 0.85412 0.85395 1.21076 1.02411 0.89409 1.01037 1.21552 0.93478 0.98146 0.95507 1.18681 0.93025 0.85308 0.91771 1.46804 1.10680 1.06718 1.51739 1.21680 0.77600 0.89153 1.10799 1.20244 1.01772 0.97214 0.91243 1.21703 0.93810 0.85439 1.02507 1.21905 1.01767 0.94825 0.97013 1.28784 1.02177 0.41637 0.97207 1.93330 1.96249 1.16396 1.85928 1.93333 1.96244 1.16415 1.85904 1.21906 1.01756 0.94852 0.96988 1.21701 0.93851 0.85390 1.02519 1.21727 1.03585 0.88256 0.94248 1.22011 0.92752 1.01568 1.02838 0.86367 0.86361 0.82288 0.78708 0.71820 0.81393 0.81396 0.76400 0.84465 0.94017 0.94018 0.84463 0.76393 0.77382 0.81293 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 -0.72 -40.76 17.40 25.16 0.44 -40.33 16 2 C 0.47 22.35 8.13 71.24 0.58 22.93 16 3 O -0.72 -40.49 18.00 19.08 0.34 -40.15 16 4 C 0.01 0.14 5.30 71.24 0.38 0.52 16 5 O -0.27 -5.13 9.67 -74.56 -0.72 -5.85 16 6 C 0.19 0.53 6.69 22.49 0.15 0.68 16 7 C -0.12 0.45 9.98 22.35 0.22 0.67 16 8 C -0.07 0.95 9.89 22.39 0.22 1.18 16 9 C 0.24 -4.32 6.66 38.15 0.25 -4.07 16 10 N -0.54 11.81 5.73 -343.00 -1.97 9.85 16 11 C 0.13 -2.85 5.03 85.63 0.43 -2.42 16 12 C -0.10 0.81 5.25 -19.80 -0.10 0.71 16 13 C -0.02 -0.01 9.68 22.24 0.22 0.20 16 14 C -0.14 -3.39 9.75 22.48 0.22 -3.17 16 15 C 0.31 12.74 9.80 22.82 0.22 12.96 16 16 O -1.10 -92.90 17.25 -127.47 -2.20 -95.09 16 17 O -1.10 -92.88 17.25 -127.47 -2.20 -95.08 16 18 C -0.14 -3.38 9.75 22.48 0.22 -3.16 16 19 C -0.02 -0.01 9.68 22.24 0.22 0.20 16 20 C -0.06 1.02 9.31 22.39 0.21 1.23 16 21 C -0.17 1.11 9.03 22.35 0.20 1.31 16 22 H 0.12 1.94 7.66 -2.39 -0.02 1.92 16 23 H 0.12 1.94 7.66 -2.39 -0.02 1.92 16 24 H 0.16 -0.29 8.06 -2.91 -0.02 -0.31 16 25 H 0.20 -3.82 8.06 -2.91 -0.02 -3.84 16 26 H 0.44 -9.94 8.48 -92.71 -0.79 -10.72 16 27 H 0.17 -4.72 7.88 -2.39 -0.02 -4.74 16 28 H 0.17 -4.72 7.90 -2.39 -0.02 -4.74 16 29 H 0.22 -2.33 8.06 -2.91 -0.02 -2.35 16 30 H 0.14 4.51 7.77 -2.91 -0.02 4.49 16 31 H 0.23 20.42 8.90 -74.06 -0.66 19.76 16 32 H 0.23 20.41 8.90 -74.05 -0.66 19.75 16 33 H 0.14 4.51 7.77 -2.91 -0.02 4.48 16 34 H 0.22 -2.33 8.06 -2.90 -0.02 -2.36 16 35 H 0.21 -5.36 6.73 -2.91 -0.02 -5.38 16 36 H 0.17 -1.10 6.29 -2.91 -0.02 -1.12 16 Total: -1.00 -215.10 327.42 -5.02 -220.12 By element: Atomic # 1 Polarization: 19.12 SS G_CDS: -2.36 Total: 16.76 kcal Atomic # 6 Polarization: 26.14 SS G_CDS: 3.64 Total: 29.77 kcal Atomic # 7 Polarization: 11.81 SS G_CDS: -1.97 Total: 9.85 kcal Atomic # 8 Polarization: -272.16 SS G_CDS: -4.34 Total: -276.50 kcal Total: -215.10 -5.02 -220.12 kcal The number of atoms in the molecule is 36 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. REAL300018329492.mol2 37 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 192.587 kcal (2) G-P(sol) polarization free energy of solvation -215.097 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -22.510 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.024 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -220.122 kcal (6) G-S(sol) free energy of system = (1) + (5) -27.535 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.78 seconds