Wall clock time and date at job start Fri Jan 17 2020 00:14:24 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 * 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 1.22289 * 1 3 3 O 1.22288 * 120.00292 * 2 1 4 4 C 1.47653 * 119.99928 * 180.02562 * 2 1 3 5 5 C 1.38477 * 119.30566 * 359.97438 * 4 2 1 6 6 C 1.40661 * 118.49026 * 180.02562 * 5 4 2 7 7 C 1.40147 * 122.00221 * 179.97438 * 6 5 4 8 8 C 1.36418 * 119.80800 * 180.02562 * 7 6 5 9 9 C 1.38987 * 121.08502 * 0.02562 * 8 7 6 10 10 C 1.38161 * 120.84215 * 0.02562 * 9 8 7 11 11 N 1.39171 * 120.35440 * 179.97438 * 10 9 8 12 12 C 1.46502 * 119.99618 * 0.02596 * 11 10 9 13 13 C 1.50703 * 109.47166 * 179.97438 * 12 11 10 14 14 C 1.38370 * 119.87895 * 269.72174 * 13 12 11 15 15 C 1.37972 * 120.12387 * 179.76449 * 14 13 12 16 16 C 1.39393 * 119.87551 * 0.53358 * 15 14 13 17 Xx 1.56999 * 120.12284 * 179.70084 * 16 15 14 18 17 O 1.41998 * 120.00064 * 180.02562 * 17 16 15 19 18 O 1.42002 * 119.99686 * 0.02562 * 17 16 15 20 19 C 1.39388 * 119.75672 * 359.72275 * 16 15 14 21 20 C 1.37980 * 119.87576 * 0.02562 * 20 16 15 22 21 C 1.40851 * 119.30101 * 359.97438 * 10 9 8 23 22 C 1.40532 * 121.83568 * 179.97438 * 22 10 9 24 23 N 1.30881 * 120.28148 * 180.28446 * 23 22 10 25 24 H 1.08001 * 120.75357 * 0.02562 * 5 4 2 26 25 H 1.08001 * 120.09430 * 0.05358 * 7 6 5 27 26 H 1.08006 * 119.45632 * 179.97438 * 8 7 6 28 27 H 1.07998 * 119.57721 * 179.97438 * 9 8 7 29 28 H 0.96999 * 120.00478 * 180.02562 * 11 10 9 30 29 H 1.08994 * 109.47306 * 299.99841 * 12 11 10 31 30 H 1.09001 * 109.47139 * 59.99751 * 12 11 10 32 31 H 1.08002 * 119.93532 * 0.02721 * 14 13 12 33 32 H 1.08007 * 120.06402 * 180.23801 * 15 14 13 34 33 H 0.96702 * 114.00026 * 180.02562 * 18 17 16 35 34 H 0.96702 * 113.99429 * 179.97438 * 19 17 16 36 35 H 1.07998 * 120.06455 * 179.97438 * 20 16 15 37 36 H 1.08001 * 119.93707 * 179.97438 * 21 20 16 38 37 H 1.08002 * 119.85712 * 0.02562 * 23 22 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0590 0.0000 4 6 1.9611 -1.2787 -0.0006 5 6 1.2543 -2.4695 -0.0006 6 6 1.9748 -3.6775 -0.0006 7 6 1.3346 -4.9242 0.0000 8 6 2.0777 -6.0682 0.0005 9 6 3.4668 -6.0215 0.0010 10 6 4.1349 -4.8122 0.0016 11 7 5.5262 -4.7773 0.0026 12 6 6.2902 -6.0273 0.0026 13 6 7.7645 -5.7150 0.0032 14 6 8.4405 -5.5776 -1.1963 15 6 9.7892 -5.2869 -1.2016 16 6 10.4732 -5.1426 0.0044 17 8 12.7038 -4.6729 1.2351 18 8 12.7045 -4.6718 -1.2245 19 6 9.7884 -5.2874 1.2097 20 6 8.4384 -5.5730 1.2032 21 6 3.3931 -3.6149 0.0010 22 6 4.0176 -2.3559 0.0021 23 7 3.2984 -1.2624 0.0072 24 1 0.1742 -2.4706 -0.0006 25 1 0.2559 -4.9791 -0.0005 26 1 1.5784 -7.0259 0.0013 27 1 4.0311 -6.9424 0.0018 28 1 5.9900 -3.9254 0.0034 29 1 6.0406 -6.6057 0.8921 30 1 6.0419 -6.6049 -0.8878 31 1 7.9104 -5.6939 -2.1301 32 1 10.3151 -5.1760 -2.1385 33 1 13.6447 -4.4741 1.1344 34 1 13.6454 -4.4730 -1.1229 35 1 10.3135 -5.1771 2.1470 36 1 7.9069 -5.6858 2.1366 37 1 5.0956 -2.2905 0.0029 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018456114.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:14:24 Heat of formation + Delta-G solvation = 72.515554 kcal Electronic energy + Delta-G solvation = -25218.912871 eV Core-core repulsion = 21161.688294 eV Total energy + Delta-G solvation = -4057.224577 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.114 amu Computer time = 4.01 seconds Orbital eigenvalues (eV) -40.76399 -40.25887 -37.86475 -36.48841 -35.71366 -32.95123 -32.36976 -32.35937 -32.26022 -31.70766 -30.96904 -30.40089 -28.38985 -26.14722 -23.80851 -23.73197 -23.64641 -22.07864 -21.17370 -19.42108 -18.03295 -16.95614 -16.85840 -16.54647 -16.26329 -15.82218 -15.30694 -14.98104 -14.79568 -14.72864 -14.48151 -14.41476 -14.13820 -13.94811 -13.88171 -13.73047 -13.27378 -13.00912 -12.79735 -12.56533 -12.33812 -12.27375 -11.56767 -11.52502 -11.15811 -10.58356 -10.47737 -10.36739 -10.27790 -10.14214 -9.21792 -8.97045 -8.88414 -8.45955 -7.73870 -7.58910 -7.35261 -7.08109 -5.56842 -2.34532 -0.17759 0.06892 0.85699 1.26967 2.31070 2.35980 3.14689 3.40651 3.46441 3.64789 3.66501 3.90355 4.00997 4.45430 4.58884 4.73169 4.73756 4.88518 4.89153 4.89234 4.96119 5.01022 5.16069 5.23000 5.37078 5.41261 5.45406 5.47174 5.60559 5.92355 6.00425 6.01340 6.15771 6.34135 6.46527 6.58330 6.69810 6.92729 7.15163 7.20939 7.31159 7.38182 7.39113 8.71815 10.33622 10.81979 Molecular weight = 310.11amu Principal moments of inertia in cm(-1) A = 0.016133 B = 0.002974 C = 0.002621 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1735.136485 B = 9412.388119 C =10681.183844 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.530 3.470 3 O -0.660 6.660 4 C 0.070 3.930 5 C -0.134 4.134 6 C 0.007 3.993 7 C -0.162 4.162 8 C -0.062 4.062 9 C -0.228 4.228 10 C 0.243 3.757 11 N -0.742 5.742 12 C 0.168 3.832 13 C -0.097 4.097 14 C -0.055 4.055 15 C -0.109 4.109 16 C 0.327 3.673 17 O -0.672 6.672 18 O -0.672 6.672 19 C -0.109 4.109 20 C -0.055 4.055 21 C -0.157 4.157 22 C 0.121 3.879 23 N -0.444 5.444 24 H 0.146 0.854 25 H 0.125 0.875 26 H 0.119 0.881 27 H 0.118 0.882 28 H 0.403 0.597 29 H 0.082 0.918 30 H 0.081 0.919 31 H 0.170 0.830 32 H 0.175 0.825 33 H 0.334 0.666 34 H 0.334 0.666 35 H 0.175 0.825 36 H 0.170 0.830 37 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.213 -23.786 -0.004 27.709 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 -0.597 6.597 2 C 0.363 3.637 3 O -0.573 6.573 4 C -0.056 4.056 5 C -0.154 4.154 6 C 0.001 3.999 7 C -0.182 4.182 8 C -0.082 4.082 9 C -0.252 4.252 10 C 0.138 3.862 11 N -0.374 5.374 12 C 0.045 3.955 13 C -0.098 4.098 14 C -0.073 4.073 15 C -0.126 4.126 16 C 0.317 3.683 17 O -0.501 6.501 18 O -0.501 6.501 19 C -0.126 4.126 20 C -0.073 4.073 21 C -0.162 4.162 22 C -0.053 4.053 23 N -0.154 5.154 24 H 0.163 0.837 25 H 0.142 0.858 26 H 0.137 0.863 27 H 0.136 0.864 28 H 0.239 0.761 29 H 0.100 0.900 30 H 0.100 0.900 31 H 0.187 0.813 32 H 0.192 0.808 33 H 0.169 0.831 34 H 0.169 0.831 35 H 0.192 0.808 36 H 0.187 0.813 37 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges 12.882 -22.974 0.005 26.340 hybrid contribution 2.395 -0.399 -0.002 2.428 sum 15.277 -23.373 0.002 27.923 Atomic orbital electron populations 1.90756 1.16554 1.89616 1.62749 1.16478 0.85502 0.84076 0.77627 1.90746 1.73845 1.32779 1.59922 1.24546 0.89104 0.99981 0.91960 1.22475 1.01759 0.91012 1.00182 1.18061 0.91617 0.94386 0.95802 1.20730 0.99838 0.91095 1.06573 1.20483 0.93113 0.97889 0.96693 1.20318 0.94607 0.95203 1.15119 1.17505 0.82397 0.93084 0.93169 1.44446 1.02635 1.07468 1.82812 1.20185 0.84036 0.87698 1.03625 1.20457 0.97206 0.99210 0.92917 1.21259 0.88732 0.97396 0.99914 1.21707 0.91795 0.99893 0.99226 1.28704 0.44529 1.01775 0.93310 1.93486 1.26344 1.96686 1.33611 1.93486 1.26346 1.96687 1.33607 1.21707 0.91763 0.99912 0.99241 1.21260 0.88707 0.97425 0.99911 1.18676 0.93821 0.93651 1.10089 1.22852 0.99225 0.87080 0.96101 1.67784 1.08343 1.30213 1.09047 0.83670 0.85751 0.86310 0.86416 0.76075 0.90043 0.90049 0.81319 0.80786 0.83095 0.83095 0.80789 0.81319 0.83935 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 -0.68 -24.16 17.17 -20.53 -0.35 -24.52 16 2 C 0.53 17.98 8.03 34.57 0.28 18.26 16 3 O -0.66 -24.36 17.77 -20.53 -0.36 -24.72 16 4 C 0.07 1.91 6.73 -83.11 -0.56 1.35 16 5 C -0.13 -3.07 9.42 -38.58 -0.36 -3.44 16 6 C 0.01 0.13 5.74 -106.84 -0.61 -0.49 16 7 C -0.16 -2.37 9.79 -39.52 -0.39 -2.76 16 8 C -0.06 -0.71 9.94 -39.96 -0.40 -1.11 16 9 C -0.23 -2.37 9.29 -39.33 -0.37 -2.74 16 10 C 0.24 2.84 6.67 -83.57 -0.56 2.28 16 11 N -0.74 -5.60 5.65 -59.61 -0.34 -5.94 16 12 C 0.17 0.63 5.03 -5.19 -0.03 0.61 16 13 C -0.10 -0.30 5.26 -104.53 -0.55 -0.85 16 14 C -0.05 -0.17 9.68 -39.63 -0.38 -0.55 16 15 C -0.11 -0.59 9.75 -39.25 -0.38 -0.97 16 16 C 0.33 2.66 9.80 -38.72 -0.38 2.28 16 17 O -0.67 -10.13 17.25 -57.73 -1.00 -11.13 16 18 O -0.67 -10.13 17.25 -57.73 -1.00 -11.12 16 19 C -0.11 -0.59 9.75 -39.25 -0.38 -0.97 16 20 C -0.05 -0.17 9.68 -39.63 -0.38 -0.55 16 21 C -0.16 -2.59 5.76 -106.62 -0.61 -3.21 16 22 C 0.12 2.22 10.75 -17.09 -0.18 2.04 16 23 N -0.44 -11.03 10.01 -9.58 -0.10 -11.13 16 24 H 0.15 3.30 7.60 -52.49 -0.40 2.90 16 25 H 0.12 1.63 8.06 -52.49 -0.42 1.21 16 26 H 0.12 1.02 8.06 -52.48 -0.42 0.59 16 27 H 0.12 0.85 6.69 -52.49 -0.35 0.49 16 28 H 0.40 2.97 6.62 -40.82 -0.27 2.70 16 29 H 0.08 0.24 7.88 -51.93 -0.41 -0.17 16 30 H 0.08 0.24 7.88 -51.93 -0.41 -0.17 16 31 H 0.17 0.17 8.06 -52.49 -0.42 -0.26 16 32 H 0.17 0.96 7.77 -52.48 -0.41 0.56 16 33 H 0.33 4.14 8.90 45.56 0.41 4.54 16 34 H 0.33 4.14 8.90 45.56 0.41 4.54 16 35 H 0.17 0.96 7.77 -52.49 -0.41 0.56 16 36 H 0.17 0.17 8.06 -52.49 -0.42 -0.26 16 37 H 0.14 1.97 6.48 -52.49 -0.34 1.63 16 LS Contribution 334.90 15.07 5.05 5.05 Total: -1.00 -47.23 334.90 -8.22 -55.45 By element: Atomic # 1 Polarization: 22.73 SS G_CDS: -3.88 Total: 18.86 kcal Atomic # 6 Polarization: 15.46 SS G_CDS: -6.25 Total: 9.21 kcal Atomic # 7 Polarization: -16.63 SS G_CDS: -0.43 Total: -17.07 kcal Atomic # 8 Polarization: -68.78 SS G_CDS: -2.71 Total: -71.49 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -47.23 -8.22 -55.45 kcal The number of atoms in the molecule is 37 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. REAL300018456114.mol2 38 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 127.961 kcal (2) G-P(sol) polarization free energy of solvation -47.225 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 80.736 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.221 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.446 kcal (6) G-S(sol) free energy of system = (1) + (5) 72.516 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.01 seconds