Wall clock time and date at job start Mon Jan 13 2020 22:27:46 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21921 * 1 3 3 O 1.21929 * 119.99979 * 2 1 4 4 C 1.50699 * 120.00233 * 179.73636 * 2 1 3 5 5 C 1.52999 * 109.46979 * 259.99884 * 4 2 1 6 6 C 1.53004 * 109.47182 * 179.97438 * 5 4 2 7 7 C 1.53003 * 109.46986 * 59.99785 * 6 5 4 8 8 C 1.50694 * 109.47090 * 180.02562 * 7 6 5 9 9 O 1.21279 * 120.00350 * 95.36500 * 8 7 6 10 10 N 1.34776 * 119.99910 * 275.37060 * 8 7 6 11 11 C 1.46889 * 120.47653 * 4.92857 * 10 8 7 12 12 C 1.52883 * 109.00516 * 235.46823 * 11 10 8 13 13 C 1.52759 * 109.16897 * 307.67973 * 12 11 10 14 14 C 1.53395 * 113.52886 * 188.77654 * 13 12 11 15 15 C 1.53847 * 86.98163 * 139.78341 * 14 13 12 16 16 C 1.52998 * 113.67729 * 220.26620 * 15 14 13 17 Xx 1.56998 * 109.47145 * 272.59830 * 16 15 14 18 17 O 1.42004 * 120.00126 * 149.99981 * 17 16 15 19 18 O 1.42003 * 120.00257 * 330.00001 * 17 16 15 20 19 C 1.53423 * 113.47631 * 286.61435 * 13 12 11 21 20 C 1.52762 * 113.00580 * 57.64096 * 13 12 11 22 21 C 1.46892 * 120.47843 * 185.21217 * 10 8 7 23 22 C 1.52999 * 109.46961 * 300.00123 * 7 6 5 24 23 C 1.52992 * 109.47697 * 139.99350 * 4 2 1 25 24 H 1.09001 * 109.47044 * 19.99075 * 4 2 1 26 25 H 1.09007 * 109.46977 * 299.99596 * 5 4 2 27 26 H 1.08996 * 109.47491 * 59.99324 * 5 4 2 28 27 H 1.08995 * 109.46889 * 299.99619 * 6 5 4 29 28 H 1.08995 * 109.46860 * 179.97438 * 6 5 4 30 29 H 1.09007 * 109.47103 * 60.00063 * 7 6 5 31 30 H 1.08999 * 109.58459 * 355.29072 * 11 10 8 32 31 H 1.08999 * 109.58247 * 115.72270 * 11 10 8 33 32 H 1.08999 * 109.60043 * 187.71121 * 12 11 10 34 33 H 1.08994 * 109.40334 * 67.52389 * 12 11 10 35 34 H 1.08996 * 113.62771 * 254.30720 * 14 13 12 36 35 H 1.09002 * 113.63063 * 25.25563 * 14 13 12 37 36 H 1.08997 * 113.60590 * 89.40638 * 15 14 13 38 37 H 1.09004 * 109.47405 * 32.60140 * 16 15 14 39 38 H 1.09004 * 109.47189 * 152.60183 * 16 15 14 40 39 H 0.96697 * 113.99741 * 180.02562 * 18 17 16 41 40 H 0.96692 * 114.00122 * 179.97438 * 19 17 16 42 41 H 1.09000 * 113.63368 * 334.68324 * 20 13 12 43 42 H 1.08994 * 113.63494 * 105.56053 * 20 13 12 44 43 H 1.09005 * 109.53142 * 182.34922 * 21 13 12 45 44 H 1.08999 * 109.52808 * 62.13105 * 21 13 12 46 45 H 1.09000 * 109.58454 * 244.28491 * 22 10 8 47 46 H 1.09004 * 109.57888 * 4.56638 * 22 10 8 48 47 H 1.09003 * 109.47235 * 299.99419 * 23 7 6 49 48 H 1.09006 * 109.46926 * 180.02562 * 23 7 6 50 49 H 1.08999 * 109.47190 * 300.00337 * 24 4 2 51 50 H 1.09001 * 109.47098 * 59.99758 * 24 4 2 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 1.0559 0.0000 4 6 1.9728 -1.3050 0.0060 5 6 2.4447 -1.6149 1.4280 6 6 3.2092 -2.9402 1.4343 7 6 4.4211 -2.8342 0.5064 8 6 5.1738 -4.1397 0.5120 9 8 4.9594 -4.9671 -0.3484 10 7 6.0852 -4.3880 1.4734 11 6 6.2764 -3.4420 2.5808 12 6 7.7479 -3.0310 2.6360 13 6 8.6183 -4.2859 2.6682 14 6 10.1003 -3.9965 2.9385 15 6 10.0967 -5.2459 3.8362 16 6 10.8999 -5.0771 5.1274 17 8 13.4328 -4.8260 5.6093 18 8 12.7265 -6.4239 3.8781 19 6 8.5859 -5.0179 4.0162 20 6 8.3851 -5.2052 1.4706 21 6 6.9058 -5.6053 1.4256 22 6 3.9491 -2.5244 -0.9156 23 6 3.1846 -1.1986 -0.9218 24 1 1.3181 -2.1042 -0.3417 25 1 3.0994 -0.8157 1.7758 26 1 1.5814 -1.6907 2.0890 27 1 2.5542 -3.7391 1.0868 28 1 3.5458 -3.1606 2.4473 29 1 5.0762 -2.0352 0.8540 30 1 5.6579 -2.5594 2.4183 31 1 5.9973 -3.9185 3.5206 32 1 7.9288 -2.4389 3.5331 33 1 7.9923 -2.4406 1.7530 34 1 10.7325 -4.0944 2.0561 35 1 10.2719 -3.0678 3.4828 36 1 10.3389 -6.1661 3.3045 37 1 10.8388 -4.0410 5.4605 38 1 10.4911 -5.7311 5.8977 39 1 14.3231 -5.1224 5.3761 40 1 13.6749 -6.5889 3.7872 41 1 8.3389 -4.3716 4.8585 42 1 7.9991 -5.9363 4.0007 43 1 9.0014 -6.0986 1.5715 44 1 8.6490 -4.6810 0.5521 45 1 6.6720 -6.2375 2.2822 46 1 6.6999 -6.1486 0.5033 47 1 3.2942 -3.3234 -1.2633 48 1 4.8125 -2.4493 -1.5768 49 1 2.8484 -0.9779 -1.9348 50 1 3.8393 -0.3995 -0.5741 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850802.mol2 51 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 22:27:46 Heat of formation + Delta-G solvation = -86.276746 kcal Electronic energy + Delta-G solvation = -31072.533929 eV Core-core repulsion = 26719.524589 eV Total energy + Delta-G solvation = -4353.009339 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.212 amu Computer time = 1.52 seconds Orbital eigenvalues (eV) -41.62717 -40.07174 -38.01347 -36.50074 -35.90379 -32.50785 -32.13115 -31.97041 -31.85305 -31.35178 -30.29208 -30.23735 -28.35277 -26.84361 -24.66993 -24.27446 -22.84525 -22.12795 -21.37367 -20.19188 -19.22765 -18.43601 -17.61886 -17.14974 -16.49451 -16.20272 -15.62856 -15.38314 -15.24190 -14.70324 -14.62568 -14.45513 -14.09357 -14.02718 -13.89014 -13.78113 -13.57795 -13.42655 -13.33021 -13.01643 -12.74097 -12.69893 -12.50586 -12.30580 -12.10912 -11.99607 -11.78826 -11.72572 -11.31429 -11.12416 -11.05275 -10.99908 -10.83597 -10.66048 -10.50981 -10.08557 -10.00601 -9.74017 -9.52263 -9.47720 -8.98500 -8.88522 -7.56379 -7.45043 -6.88396 -5.35845 -1.72522 2.58871 2.76136 3.12202 3.23732 3.40007 3.61096 3.67325 3.93438 4.03721 4.27311 4.43290 4.54241 4.65763 4.71843 4.74982 4.82174 4.84637 4.93306 4.98785 5.03799 5.09143 5.20089 5.25029 5.33051 5.36676 5.41975 5.44306 5.48528 5.59360 5.65006 5.75061 5.77909 5.88064 5.92867 5.97004 6.01670 6.24261 6.32651 6.37382 6.51782 6.58325 6.77428 6.78841 7.06754 7.18946 7.20026 7.27656 7.47856 7.65423 8.12023 10.63729 11.03169 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.025090 B = 0.002504 C = 0.002393 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1115.712231 B =11179.985124 C =11695.583263 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.704 6.704 2 C 0.496 3.504 3 O -0.699 6.699 4 C -0.155 4.155 5 C -0.093 4.093 6 C -0.103 4.103 7 C -0.103 4.103 8 C 0.524 3.476 9 O -0.538 6.538 10 N -0.616 5.616 11 C 0.103 3.897 12 C -0.122 4.122 13 C -0.072 4.072 14 C -0.126 4.126 15 C -0.173 4.173 16 C 0.387 3.613 17 O -0.732 6.732 18 O -0.720 6.720 19 C -0.098 4.098 20 C -0.113 4.113 21 C 0.111 3.889 22 C -0.099 4.099 23 C -0.094 4.094 24 H 0.060 0.940 25 H 0.062 0.938 26 H 0.060 0.940 27 H 0.066 0.934 28 H 0.058 0.942 29 H 0.091 0.909 30 H 0.098 0.902 31 H 0.070 0.930 32 H 0.081 0.919 33 H 0.078 0.922 34 H 0.087 0.913 35 H 0.095 0.905 36 H 0.147 0.853 37 H 0.138 0.862 38 H 0.136 0.864 39 H 0.327 0.673 40 H 0.326 0.674 41 H 0.099 0.901 42 H 0.097 0.903 43 H 0.079 0.921 44 H 0.077 0.923 45 H 0.065 0.935 46 H 0.095 0.905 47 H 0.068 0.932 48 H 0.056 0.944 49 H 0.056 0.944 50 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.435 -14.445 11.575 26.839 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 -0.621 6.621 2 C 0.332 3.668 3 O -0.615 6.615 4 C -0.176 4.176 5 C -0.131 4.131 6 C -0.141 4.141 7 C -0.124 4.124 8 C 0.313 3.687 9 O -0.414 6.414 10 N -0.351 5.351 11 C -0.020 4.020 12 C -0.160 4.160 13 C -0.072 4.072 14 C -0.163 4.163 15 C -0.190 4.190 16 C 0.344 3.656 17 O -0.563 6.563 18 O -0.550 6.550 19 C -0.136 4.136 20 C -0.151 4.151 21 C -0.011 4.011 22 C -0.137 4.137 23 C -0.131 4.131 24 H 0.078 0.922 25 H 0.081 0.919 26 H 0.079 0.921 27 H 0.084 0.916 28 H 0.076 0.924 29 H 0.109 0.891 30 H 0.116 0.884 31 H 0.088 0.912 32 H 0.100 0.900 33 H 0.097 0.903 34 H 0.106 0.894 35 H 0.114 0.886 36 H 0.164 0.836 37 H 0.156 0.844 38 H 0.154 0.846 39 H 0.161 0.839 40 H 0.161 0.839 41 H 0.117 0.883 42 H 0.115 0.885 43 H 0.098 0.902 44 H 0.096 0.904 45 H 0.083 0.917 46 H 0.113 0.887 47 H 0.087 0.913 48 H 0.075 0.925 49 H 0.075 0.925 50 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges 17.619 -14.171 11.360 25.303 hybrid contribution 2.089 -0.825 -0.106 2.248 sum 19.708 -14.995 11.254 27.201 Atomic orbital electron populations 1.90615 1.18357 1.90628 1.62477 1.18185 0.86081 0.86373 0.76186 1.90593 1.74023 1.34592 1.62332 1.22325 0.97477 1.03467 0.94312 1.21251 0.99118 0.94966 0.97738 1.21539 0.95464 0.99895 0.97221 1.21400 0.97398 0.93749 0.99819 1.21036 0.78667 0.89082 0.79876 1.90663 1.65048 1.48072 1.37612 1.48103 1.38600 1.22667 1.25712 1.21748 0.96576 0.93982 0.89722 1.21846 0.94395 0.96026 1.03707 1.21473 0.95461 0.96253 0.94024 1.23260 0.96312 0.95998 1.00734 1.24084 0.93060 1.04753 0.97124 1.31995 0.34998 1.01057 0.97502 1.93417 1.26059 1.69512 1.67299 1.93428 1.22612 1.71358 1.67650 1.23331 0.88016 1.02830 0.99377 1.21762 0.96702 0.99301 0.97385 1.21524 0.89011 0.87029 1.03551 1.21458 0.99998 0.99177 0.93045 1.21290 0.96878 0.95235 0.99730 0.92166 0.91928 0.92101 0.91566 0.92370 0.89085 0.88426 0.91223 0.90015 0.90331 0.89416 0.88639 0.83594 0.84376 0.84623 0.83872 0.83949 0.88266 0.88470 0.90201 0.90417 0.91707 0.88695 0.91282 0.92517 0.92499 0.91494 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.70 -25.70 18.00 -20.23 -0.36 -26.07 16 2 C 0.50 16.23 6.99 36.01 0.25 16.48 16 3 O -0.70 -24.58 17.29 -20.23 -0.35 -24.93 16 4 C -0.15 -3.81 2.58 -91.78 -0.24 -4.04 16 5 C -0.09 -1.85 5.19 -26.73 -0.14 -1.99 16 6 C -0.10 -1.55 4.98 -26.73 -0.13 -1.69 16 7 C -0.10 -1.47 1.66 -91.77 -0.15 -1.62 16 8 C 0.52 7.08 6.80 -10.99 -0.07 7.01 16 9 O -0.54 -9.20 15.50 5.56 0.09 -9.11 16 10 N -0.62 -5.70 2.95 -172.94 -0.51 -6.21 16 11 C 0.10 0.64 5.67 -3.89 -0.02 0.62 16 12 C -0.12 -0.51 5.24 -26.91 -0.14 -0.65 16 13 C -0.07 -0.23 0.76 -154.33 -0.12 -0.34 16 14 C -0.13 -0.39 6.78 -26.09 -0.18 -0.57 16 15 C -0.17 -0.37 3.39 -89.74 -0.30 -0.67 16 16 C 0.39 0.84 9.38 37.16 0.35 1.19 16 17 O -0.73 -10.72 17.78 -57.73 -1.03 -11.74 16 18 O -0.72 -9.85 16.65 -57.73 -0.96 -10.82 16 19 C -0.10 -0.05 6.42 -26.07 -0.17 -0.22 16 20 C -0.11 -0.59 5.20 -26.69 -0.14 -0.73 16 21 C 0.11 0.83 6.28 -3.67 -0.02 0.80 16 22 C -0.10 -1.69 4.73 -26.71 -0.13 -1.82 16 23 C -0.09 -1.99 4.93 -26.71 -0.13 -2.12 16 24 H 0.06 1.48 8.14 -51.93 -0.42 1.06 16 25 H 0.06 1.24 8.14 -51.92 -0.42 0.81 16 26 H 0.06 1.24 8.14 -51.93 -0.42 0.81 16 27 H 0.07 1.06 8.14 -51.93 -0.42 0.64 16 28 H 0.06 0.69 7.27 -51.93 -0.38 0.32 16 29 H 0.09 1.16 6.53 -51.92 -0.34 0.82 16 30 H 0.10 0.72 4.99 -51.93 -0.26 0.46 16 31 H 0.07 0.32 8.05 -51.93 -0.42 -0.10 16 32 H 0.08 0.18 8.12 -51.93 -0.42 -0.24 16 33 H 0.08 0.45 8.14 -51.93 -0.42 0.03 16 34 H 0.09 0.44 8.09 -51.93 -0.42 0.02 16 35 H 0.10 0.18 7.85 -51.93 -0.41 -0.23 16 36 H 0.15 0.63 6.95 -51.93 -0.36 0.27 16 37 H 0.14 -0.11 7.85 -51.93 -0.41 -0.52 16 38 H 0.14 -0.22 8.14 -51.93 -0.42 -0.64 16 39 H 0.33 4.24 8.90 45.56 0.41 4.65 16 40 H 0.33 4.08 8.90 45.56 0.41 4.49 16 41 H 0.10 -0.16 8.03 -51.93 -0.42 -0.58 16 42 H 0.10 0.04 7.32 -51.93 -0.38 -0.34 16 43 H 0.08 0.34 7.30 -51.93 -0.38 -0.03 16 44 H 0.08 0.53 8.14 -51.93 -0.42 0.11 16 45 H 0.06 0.37 7.41 -51.93 -0.38 -0.01 16 46 H 0.09 0.93 7.00 -51.93 -0.36 0.57 16 47 H 0.07 1.25 7.87 -51.93 -0.41 0.85 16 48 H 0.06 0.90 8.14 -51.93 -0.42 0.48 16 49 H 0.06 1.25 8.14 -51.93 -0.42 0.82 16 50 H 0.07 1.46 7.87 -51.93 -0.41 1.05 16 LS Contribution 384.75 15.07 5.80 5.80 Total: -1.00 -49.90 384.75 -7.96 -57.86 By element: Atomic # 1 Polarization: 24.72 SS G_CDS: -9.15 Total: 15.57 kcal Atomic # 6 Polarization: 11.13 SS G_CDS: -1.48 Total: 9.65 kcal Atomic # 7 Polarization: -5.70 SS G_CDS: -0.51 Total: -6.21 kcal Atomic # 8 Polarization: -80.05 SS G_CDS: -2.62 Total: -82.67 kcal Total LS contribution 5.80 Total: 5.80 kcal Total: -49.90 -7.96 -57.86 kcal The number of atoms in the molecule is 50 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. REAL300009850802.mol2 51 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 -28.419 kcal (2) G-P(sol) polarization free energy of solvation -49.898 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -78.317 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.960 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.858 kcal (6) G-S(sol) free energy of system = (1) + (5) -86.277 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.52 seconds