Wall clock time and date at job start Mon Jan 13 2020 22:34:41 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 1.21929 * 1 3 3 O 1.21925 * 119.99588 * 2 1 4 4 C 1.50692 * 120.00039 * 180.02562 * 2 1 3 5 5 H 1.09004 * 112.85232 * 339.55005 * 4 2 1 6 6 C 1.53786 * 113.69184 * 208.28502 * 4 2 1 7 7 C 1.53786 * 87.07956 * 220.00741 * 6 4 2 8 8 C 1.53778 * 87.08002 * 25.43225 * 7 6 4 9 9 H 1.09006 * 113.68614 * 220.00493 * 8 7 6 10 10 C 1.50700 * 113.61629 * 89.11912 * 8 7 6 11 11 O 1.21283 * 120.00062 * 351.79522 * 10 8 7 12 12 N 1.34780 * 119.99679 * 171.80234 * 10 8 7 13 13 C 1.46891 * 120.47153 * 179.97438 * 12 10 8 14 14 C 1.53325 * 108.76270 * 124.48765 * 13 12 10 15 15 C 1.52757 * 109.10584 * 52.54018 * 14 13 12 16 16 C 1.53391 * 113.52546 * 171.09387 * 15 14 13 17 17 C 1.53851 * 86.97823 * 220.21500 * 16 15 14 18 18 C 1.53007 * 113.60180 * 139.72646 * 17 16 15 19 Xx 1.57000 * 109.47257 * 87.43764 * 18 17 16 20 19 O 1.42001 * 119.99936 * 0.02562 * 19 18 17 21 20 O 1.42001 * 120.00026 * 180.02562 * 19 18 17 22 21 C 1.53418 * 113.47602 * 73.25775 * 15 14 13 23 22 C 1.52761 * 113.00364 * 302.22730 * 15 14 13 24 23 C 1.46878 * 120.47957 * 359.97204 * 12 10 8 25 24 H 1.09003 * 113.61075 * 334.55754 * 6 4 2 26 25 H 1.08997 * 113.61649 * 105.37673 * 6 4 2 27 26 H 1.08993 * 113.61428 * 270.87718 * 7 6 4 28 27 H 1.09004 * 113.61211 * 139.97827 * 7 6 4 29 28 H 1.09002 * 109.59118 * 4.70313 * 13 12 10 30 29 H 1.09007 * 109.58950 * 244.26728 * 13 12 10 31 30 H 1.09001 * 109.53194 * 292.64817 * 14 13 12 32 31 H 1.09005 * 109.59322 * 172.46779 * 14 13 12 33 32 H 1.09002 * 113.63642 * 334.73972 * 16 15 14 34 33 H 1.09004 * 113.63083 * 105.69572 * 16 15 14 35 34 H 1.09004 * 113.60761 * 270.59590 * 17 16 15 36 35 H 1.09003 * 109.46828 * 207.44019 * 18 17 16 37 36 H 1.09001 * 109.47010 * 327.43688 * 18 17 16 38 37 H 0.96699 * 113.99960 * 180.02562 * 20 19 18 39 38 H 0.96698 * 113.99838 * 180.02562 * 21 19 18 40 39 H 1.09004 * 113.63381 * 254.35144 * 22 15 14 41 40 H 1.08999 * 113.63593 * 25.22579 * 22 15 14 42 41 H 1.09007 * 109.52835 * 177.64702 * 23 15 14 43 42 H 1.08998 * 109.53385 * 297.87042 * 23 15 14 44 43 H 1.08996 * 109.58628 * 355.29469 * 24 12 10 45 44 H 1.09003 * 109.58419 * 115.72356 * 24 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 -0.0006 5 1 1.3693 -2.1424 0.3500 6 6 3.3557 -1.2204 0.6668 7 6 3.8686 -2.1314 -0.4611 8 6 2.7131 -1.5883 -1.3183 9 1 2.2315 -2.3470 -1.9354 10 6 3.0677 -0.3441 -2.0911 11 8 4.1242 0.2157 -1.8877 12 7 2.2106 0.1466 -3.0083 13 6 2.5454 1.3590 -3.7671 14 6 2.4597 1.0427 -5.2650 15 6 1.0992 0.4171 -5.5668 16 6 0.8175 0.2581 -7.0663 17 6 -0.6244 0.6981 -6.7591 18 6 -1.2131 1.6432 -7.8086 19 8 -1.8536 -0.6164 -8.9018 20 8 -2.4907 1.4607 -10.0548 21 6 -0.0586 1.4229 -5.5257 22 6 0.8328 -0.8514 -4.7584 23 6 0.9286 -0.5232 -3.2634 24 1 3.7878 -0.2198 0.6505 25 1 3.3933 -1.6817 1.6536 26 1 3.7835 -3.1945 -0.2365 27 1 4.8553 -1.8537 -0.8320 28 1 3.5575 1.6780 -3.5183 29 1 1.8389 2.1515 -3.5200 30 1 3.2506 0.3431 -5.5355 31 1 2.5739 1.9618 -5.8398 32 1 1.3659 0.9631 -7.6911 33 1 0.8947 -0.7705 -7.4186 34 1 -1.2900 -0.1290 -6.5122 35 1 -1.9673 2.2780 -7.3434 36 1 -0.4199 2.2654 -8.2230 37 1 -2.2839 -1.0460 -9.6536 38 1 -2.8693 0.8603 -10.7114 39 1 -0.6860 1.3310 -4.6390 40 1 0.2477 2.4501 -5.7231 41 1 -0.1655 -1.2256 -4.9860 42 1 1.5740 -1.6087 -5.0137 43 1 0.8755 -1.4441 -2.6828 44 1 0.1087 0.1373 -2.9808 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850821.mol2 45 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 22:34:41 Heat of formation + Delta-G solvation = -84.707422 kcal Electronic energy + Delta-G solvation = -27972.349034 eV Core-core repulsion = 23930.482983 eV Total energy + Delta-G solvation = -4041.866050 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 1.95 seconds Orbital eigenvalues (eV) -42.20724 -41.29839 -39.34722 -37.83384 -36.87799 -34.72606 -33.02872 -32.70659 -32.22886 -32.16850 -29.05042 -27.52361 -27.34560 -26.97327 -24.57993 -24.43352 -22.34273 -21.31548 -20.71122 -19.78184 -18.57679 -18.03559 -17.07584 -17.01315 -16.68798 -16.17975 -15.91815 -15.69873 -15.51319 -15.34952 -15.33619 -15.13657 -14.76853 -14.72992 -14.44340 -14.06699 -14.04323 -13.68052 -13.50170 -13.20458 -13.03494 -12.73370 -12.45636 -12.34318 -12.27110 -12.21047 -11.72139 -11.57381 -11.35639 -11.23176 -11.10785 -10.93165 -10.79710 -10.65240 -10.20850 -10.13043 -9.88996 -9.53669 -9.34906 -6.29861 -1.88515 1.65454 2.12722 2.84975 2.97314 3.08156 3.18358 3.37700 3.49931 3.52320 3.59381 3.69650 3.80300 3.81093 3.91669 4.05140 4.11749 4.19872 4.22468 4.35797 4.42547 4.49458 4.59546 4.61771 4.63872 4.66493 4.72864 4.74248 4.82504 4.84194 4.85100 4.96782 5.02183 5.04224 5.07060 5.11060 5.16490 5.32180 5.34232 5.51053 5.69173 6.44709 6.63832 6.83001 7.28611 8.11454 8.48180 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.025592 B = 0.004005 C = 0.003891 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1093.816927 B = 6989.573598 C = 7194.053180 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.740 6.740 2 C 0.486 3.514 3 O -0.719 6.719 4 C -0.170 4.170 5 H 0.105 0.895 6 C -0.124 4.124 7 C -0.096 4.096 8 C -0.123 4.123 9 H 0.118 0.882 10 C 0.541 3.459 11 O -0.581 6.581 12 N -0.605 5.605 13 C 0.108 3.892 14 C -0.098 4.098 15 C -0.080 4.080 16 C -0.110 4.110 17 C -0.165 4.165 18 C 0.404 3.596 19 O -0.743 6.743 20 O -0.805 6.805 21 C -0.089 4.089 22 C -0.103 4.103 23 C 0.113 3.887 24 H 0.050 0.950 25 H 0.081 0.919 26 H 0.125 0.875 27 H 0.071 0.929 28 H 0.065 0.935 29 H 0.057 0.943 30 H 0.068 0.932 31 H 0.115 0.885 32 H 0.123 0.877 33 H 0.071 0.929 34 H 0.126 0.874 35 H 0.178 0.822 36 H 0.187 0.813 37 H 0.325 0.675 38 H 0.322 0.678 39 H 0.085 0.915 40 H 0.136 0.864 41 H 0.091 0.909 42 H 0.077 0.923 43 H 0.074 0.926 44 H 0.048 0.952 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.428 -1.818 -13.886 14.213 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 -0.659 6.659 2 C 0.325 3.675 3 O -0.636 6.636 4 C -0.191 4.191 5 H 0.123 0.877 6 C -0.161 4.161 7 C -0.133 4.133 8 C -0.144 4.144 9 H 0.136 0.864 10 C 0.330 3.670 11 O -0.461 6.461 12 N -0.337 5.337 13 C -0.014 4.014 14 C -0.136 4.136 15 C -0.080 4.080 16 C -0.147 4.147 17 C -0.183 4.183 18 C 0.366 3.634 19 O -0.575 6.575 20 O -0.636 6.636 21 C -0.126 4.126 22 C -0.141 4.141 23 C -0.010 4.010 24 H 0.069 0.931 25 H 0.099 0.901 26 H 0.143 0.857 27 H 0.090 0.910 28 H 0.083 0.917 29 H 0.075 0.925 30 H 0.087 0.913 31 H 0.133 0.867 32 H 0.141 0.859 33 H 0.089 0.911 34 H 0.143 0.857 35 H 0.195 0.805 36 H 0.204 0.796 37 H 0.158 0.842 38 H 0.155 0.845 39 H 0.104 0.896 40 H 0.154 0.846 41 H 0.110 0.890 42 H 0.096 0.904 43 H 0.093 0.907 44 H 0.067 0.933 Dipole moment (debyes) X Y Z Total from point charges 3.448 -0.307 -12.617 13.083 hybrid contribution -1.106 -1.096 -0.565 1.657 sum 2.342 -1.403 -13.182 13.461 Atomic orbital electron populations 1.90558 1.20037 1.91596 1.63708 1.18748 0.85715 0.87982 0.75093 1.90621 1.74249 1.36430 1.62310 1.23560 0.97562 1.01008 0.96922 0.87710 1.22679 0.94717 0.99793 0.98938 1.22730 0.96586 1.00189 0.93807 1.22319 1.00494 0.96045 0.95528 0.86377 1.20191 0.83020 0.85479 0.78281 1.90521 1.26838 1.62001 1.66729 1.47854 1.18781 1.28019 1.39018 1.21617 1.01011 0.86259 0.92508 1.21814 0.96292 1.02674 0.92850 1.21438 0.94809 0.95343 0.96393 1.23212 0.92719 1.04276 0.94491 1.23981 0.98700 1.02175 0.93454 1.32991 0.93845 0.77057 0.59504 1.93433 1.81643 1.39746 1.42657 1.93384 1.83760 1.36334 1.50171 1.23382 0.95721 1.00805 0.92649 1.21720 1.03529 0.97273 0.91544 1.21717 0.84300 0.97368 0.97637 0.93119 0.90087 0.85657 0.91025 0.91656 0.92487 0.91319 0.86677 0.85865 0.91064 0.85656 0.80492 0.79599 0.84169 0.84531 0.89621 0.84551 0.89033 0.90395 0.90721 0.93346 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 -0.74 -50.84 18.00 19.03 0.34 -50.50 16 2 C 0.49 30.60 6.31 71.23 0.45 31.05 16 3 O -0.72 -50.34 15.87 19.04 0.30 -50.04 16 4 C -0.17 -8.13 4.17 -11.02 -0.05 -8.18 16 5 H 0.10 4.57 8.14 -2.39 -0.02 4.55 16 6 C -0.12 -5.39 7.17 31.12 0.22 -5.17 16 7 C -0.10 -3.30 7.43 31.12 0.23 -3.07 16 8 C -0.12 -4.89 3.05 -11.02 -0.03 -4.93 16 9 H 0.12 3.83 6.77 -2.38 -0.02 3.81 16 10 C 0.54 24.19 5.00 87.66 0.44 24.63 16 11 O -0.58 -29.60 14.86 -3.04 -0.05 -29.64 16 12 N -0.60 -22.76 2.90 -818.52 -2.37 -25.13 16 13 C 0.11 3.33 6.30 86.41 0.54 3.88 16 14 C -0.10 -1.70 5.25 30.62 0.16 -1.54 16 15 C -0.08 -1.15 0.75 -52.07 -0.04 -1.19 16 16 C -0.11 -1.10 6.78 31.01 0.21 -0.89 16 17 C -0.17 -1.51 2.96 -10.22 -0.03 -1.54 16 18 C 0.40 2.55 9.53 71.98 0.69 3.23 16 19 O -0.74 -23.38 16.53 -127.47 -2.11 -25.49 16 20 O -0.81 -27.41 17.78 -127.47 -2.27 -29.67 16 21 C -0.09 -0.83 6.41 31.02 0.20 -0.63 16 22 C -0.10 -2.10 5.20 30.63 0.16 -1.94 16 23 C 0.11 3.64 5.76 86.43 0.50 4.13 16 24 H 0.05 2.67 7.05 -2.39 -0.02 2.65 16 25 H 0.08 3.01 8.14 -2.39 -0.02 2.99 16 26 H 0.13 3.18 8.14 -2.39 -0.02 3.16 16 27 H 0.07 2.53 7.55 -2.38 -0.02 2.51 16 28 H 0.06 2.34 6.98 -2.39 -0.02 2.32 16 29 H 0.06 1.79 8.05 -2.38 -0.02 1.77 16 30 H 0.07 1.29 8.14 -2.39 -0.02 1.27 16 31 H 0.12 1.11 8.12 -2.38 -0.02 1.09 16 32 H 0.12 0.53 7.85 -2.39 -0.02 0.51 16 33 H 0.07 1.03 8.09 -2.39 -0.02 1.02 16 34 H 0.13 1.84 7.19 -2.39 -0.02 1.82 16 35 H 0.18 -0.21 8.14 -2.39 -0.02 -0.23 16 36 H 0.19 -0.56 7.84 -2.39 -0.02 -0.58 16 37 H 0.32 9.74 8.90 -74.06 -0.66 9.08 16 38 H 0.32 10.28 8.90 -74.06 -0.66 9.62 16 39 H 0.09 1.20 7.33 -2.38 -0.02 1.18 16 40 H 0.14 0.28 8.04 -2.39 -0.02 0.26 16 41 H 0.09 1.65 7.30 -2.38 -0.02 1.64 16 42 H 0.08 1.56 8.14 -2.39 -0.02 1.54 16 43 H 0.07 2.57 5.58 -2.39 -0.01 2.56 16 44 H 0.05 1.80 7.41 -2.39 -0.02 1.78 16 Total: -1.00 -112.12 345.84 -4.20 -116.32 By element: Atomic # 1 Polarization: 58.02 SS G_CDS: -1.70 Total: 56.32 kcal Atomic # 6 Polarization: 34.19 SS G_CDS: 3.65 Total: 37.84 kcal Atomic # 7 Polarization: -22.76 SS G_CDS: -2.37 Total: -25.13 kcal Atomic # 8 Polarization: -181.57 SS G_CDS: -3.77 Total: -185.35 kcal Total: -112.12 -4.20 -116.32 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. REAL300009850821.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 31.612 kcal (2) G-P(sol) polarization free energy of solvation -112.122 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -80.510 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.197 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.319 kcal (6) G-S(sol) free energy of system = (1) + (5) -84.707 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.95 seconds