Wall clock time and date at job start Mon Jan 13 2020 21:49:32 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 C 2 2 C 1.53000 * 1 3 3 C 1.53001 * 109.47125 * 2 1 4 4 C 1.53000 * 109.46984 * 240.00632 * 2 1 3 5 5 C 1.52995 * 109.47424 * 120.00332 * 2 1 3 6 6 C 1.50699 * 109.47197 * 300.00156 * 5 2 1 7 7 O 1.21925 * 120.00084 * 240.00345 * 6 5 2 8 8 O 1.21920 * 120.00163 * 59.99602 * 6 5 2 9 9 C 1.50702 * 109.47125 * 59.99779 * 5 2 1 10 10 O 1.21285 * 120.00089 * 0.02562 * 9 5 2 11 11 N 1.34775 * 120.00093 * 179.97438 * 9 5 2 12 12 C 1.39673 * 120.00289 * 185.27606 * 11 9 5 13 13 C 1.37835 * 119.65128 * 213.71701 * 12 11 9 14 14 C 1.40288 * 119.56998 * 179.97438 * 13 12 11 15 15 C 1.40759 * 120.97848 * 180.02562 * 14 13 12 16 16 C 1.35725 * 120.00225 * 179.97438 * 15 14 13 17 17 C 1.40474 * 120.83943 * 0.02562 * 16 15 14 18 Xx 1.56998 * 119.71917 * 179.97438 * 17 16 15 19 18 O 1.42002 * 120.00262 * 179.97438 * 18 17 16 20 19 O 1.41999 * 119.99902 * 359.97438 * 18 17 16 21 20 C 1.38438 * 120.56316 * 359.97438 * 17 16 15 22 21 C 1.40174 * 119.49754 * 0.02562 * 21 17 16 23 22 C 1.40766 * 120.98761 * 180.22756 * 22 21 17 24 23 C 1.35867 * 119.90345 * 180.25137 * 23 22 21 25 24 H 1.08998 * 109.46927 * 299.99267 * 1 2 3 26 25 H 1.09002 * 109.47208 * 59.99462 * 1 2 3 27 26 H 1.08996 * 109.47206 * 179.97438 * 1 2 3 28 27 H 1.08995 * 109.47564 * 179.97438 * 3 2 1 29 28 H 1.09002 * 109.47517 * 300.00349 * 3 2 1 30 29 H 1.09004 * 109.46743 * 59.99850 * 3 2 1 31 30 H 1.09005 * 109.46872 * 300.00006 * 4 2 1 32 31 H 1.09004 * 109.47499 * 59.99451 * 4 2 1 33 32 H 1.08998 * 109.47379 * 179.97438 * 4 2 1 34 33 H 1.08998 * 109.47097 * 179.97438 * 5 2 1 35 34 H 0.97005 * 119.99721 * 5.28189 * 11 9 5 36 35 H 1.07999 * 120.21889 * 359.97438 * 13 12 11 37 36 H 1.08008 * 120.00218 * 359.97438 * 15 14 13 38 37 H 1.07994 * 119.57859 * 180.02562 * 16 15 14 39 38 H 0.96695 * 113.99780 * 180.02562 * 19 18 17 40 39 H 0.96700 * 114.00419 * 179.97438 * 20 18 17 41 40 H 1.07995 * 120.24830 * 179.97438 * 21 17 16 42 41 H 1.08001 * 120.04887 * 0.02562 * 23 22 21 43 42 H 1.07998 * 119.55515 * 179.77657 * 24 23 22 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 2.0400 1.4425 0.0000 4 6 2.0400 -0.7211 -1.2493 5 6 2.0401 -0.7213 1.2491 6 6 1.5377 -0.0110 2.4797 7 8 2.3300 0.4524 3.2822 8 8 0.3391 0.1004 2.6726 9 6 1.5377 -2.1421 1.2491 10 8 0.8407 -2.5389 0.3393 11 7 1.8638 -2.9722 2.2596 12 6 1.4917 -4.3174 2.2062 13 6 1.1691 -4.9824 3.3696 14 6 0.7951 -6.3334 3.3139 15 6 0.4593 -7.0410 4.4834 16 6 0.0997 -8.3474 4.4065 17 6 0.0573 -9.0110 3.1691 18 8 -0.4072 -11.1994 1.8630 19 8 -0.6953 -11.2139 4.3055 20 6 0.3818 -8.3432 2.0007 21 6 0.7558 -6.9935 2.0583 22 6 1.0874 -6.2828 0.8893 23 6 1.4519 -4.9765 0.9712 24 1 -0.3633 0.5137 0.8900 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3633 -1.0276 -0.0005 27 1 3.1300 1.4426 0.0005 28 1 1.6767 1.9564 -0.8899 29 1 1.6766 1.9563 0.8900 30 1 1.6766 -1.7488 -1.2494 31 1 1.6766 -0.2073 -2.1393 32 1 3.1300 -0.7208 -1.2496 33 1 3.1300 -0.7216 1.2488 34 1 2.3568 -2.6353 3.0241 35 1 1.2041 -4.4669 4.3179 36 1 0.4877 -6.5443 5.4421 37 1 -0.1570 -8.8837 5.3081 38 1 -0.6761 -12.1260 1.9276 39 1 -0.9405 -12.1393 4.1694 40 1 0.3478 -8.8584 1.0522 41 1 1.0557 -6.7762 -0.0709 42 1 1.7086 -4.4377 0.0711 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850691.mol2 43 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 21:49:32 Heat of formation + Delta-G solvation = -12.235563 kcal Electronic energy + Delta-G solvation = -28438.085276 eV Core-core repulsion = 24197.532518 eV Total energy + Delta-G solvation = -4240.552759 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.149 amu Computer time = 6.06 seconds Orbital eigenvalues (eV) -41.23416 -40.18397 -37.96282 -36.75649 -35.38598 -34.32994 -33.02496 -32.55722 -31.97765 -31.41601 -30.50306 -29.41806 -27.60858 -26.68233 -26.34168 -24.01196 -23.18920 -22.59704 -20.85896 -19.24921 -18.34177 -17.95638 -17.25396 -16.83625 -16.14046 -15.69416 -15.17799 -15.06552 -14.59295 -14.45630 -14.31763 -14.24441 -14.08668 -13.99189 -13.81646 -13.54672 -13.14115 -12.94468 -12.64939 -12.52176 -12.34316 -12.21206 -11.89157 -11.60694 -11.48359 -11.25572 -10.90714 -10.70039 -10.50973 -10.23099 -10.16422 -10.04430 -10.01677 -9.95589 -9.14077 -8.93684 -8.81592 -8.11073 -7.90961 -7.74904 -7.31643 -5.29516 -1.99179 -0.21904 0.23424 1.39049 2.18081 2.91937 3.14416 3.55741 3.80826 3.95595 4.14770 4.23323 4.50426 4.62190 4.84053 4.86571 5.04643 5.16581 5.19419 5.37134 5.40322 5.51769 5.52466 5.66571 5.71305 5.80707 5.83806 5.95861 6.03836 6.09356 6.12516 6.16480 6.26917 6.29964 6.34449 6.43957 6.62755 6.70655 6.81614 6.83906 6.86855 7.16123 7.46244 7.49431 7.54084 7.67292 8.39402 10.19622 10.58076 Molecular weight = 317.15amu Principal moments of inertia in cm(-1) A = 0.025316 B = 0.003047 C = 0.002831 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1105.741924 B = 9186.130074 C = 9889.105115 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.158 4.158 2 C -0.031 4.031 3 C -0.136 4.136 4 C -0.150 4.150 5 C -0.173 4.173 6 C 0.508 3.492 7 O -0.686 6.686 8 O -0.669 6.669 9 C 0.549 3.451 10 O -0.516 6.516 11 N -0.677 5.677 12 C 0.204 3.796 13 C -0.153 4.153 14 C -0.025 4.025 15 C -0.056 4.056 16 C -0.114 4.114 17 C 0.317 3.683 18 O -0.688 6.688 19 O -0.685 6.685 20 C -0.077 4.077 21 C -0.044 4.044 22 C -0.077 4.077 23 C -0.096 4.096 24 H 0.089 0.911 25 H 0.029 0.971 26 H 0.069 0.931 27 H 0.047 0.953 28 H 0.048 0.952 29 H 0.061 0.939 30 H 0.076 0.924 31 H 0.046 0.954 32 H 0.040 0.960 33 H 0.092 0.908 34 H 0.420 0.580 35 H 0.146 0.854 36 H 0.171 0.829 37 H 0.171 0.829 38 H 0.329 0.671 39 H 0.329 0.671 40 H 0.175 0.825 41 H 0.144 0.856 42 H 0.151 0.849 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.295 -10.045 -2.598 10.886 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 -0.214 4.214 2 C -0.031 4.031 3 C -0.193 4.193 4 C -0.208 4.208 5 C -0.197 4.197 6 C 0.341 3.659 7 O -0.602 6.602 8 O -0.584 6.584 9 C 0.341 3.659 10 O -0.392 6.392 11 N -0.321 5.321 12 C 0.106 3.894 13 C -0.174 4.174 14 C -0.026 4.026 15 C -0.073 4.073 16 C -0.132 4.132 17 C 0.307 3.693 18 O -0.518 6.518 19 O -0.514 6.514 20 C -0.094 4.094 21 C -0.045 4.045 22 C -0.095 4.095 23 C -0.116 4.116 24 H 0.107 0.893 25 H 0.048 0.952 26 H 0.088 0.912 27 H 0.066 0.934 28 H 0.068 0.932 29 H 0.080 0.920 30 H 0.094 0.906 31 H 0.065 0.935 32 H 0.059 0.941 33 H 0.110 0.890 34 H 0.258 0.742 35 H 0.164 0.836 36 H 0.188 0.812 37 H 0.188 0.812 38 H 0.164 0.836 39 H 0.163 0.837 40 H 0.192 0.808 41 H 0.162 0.838 42 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges 3.096 -8.535 -2.899 9.531 hybrid contribution -0.198 -2.266 -0.010 2.275 sum 2.897 -10.801 -2.909 11.555 Atomic orbital electron populations 1.22289 0.93666 1.03590 1.01903 1.19977 0.97117 0.94166 0.91861 1.21812 1.00126 0.95839 1.01549 1.22136 0.99398 1.02333 0.96887 1.22928 1.01480 0.91300 1.03968 1.17689 0.86556 0.79199 0.82453 1.90698 1.61754 1.58112 1.49595 1.90632 1.20451 1.67841 1.79481 1.20908 0.77988 0.87291 0.79718 1.90506 1.36032 1.77041 1.35646 1.43958 1.56719 1.06506 1.24884 1.18015 0.93006 0.84465 0.93870 1.20923 1.04378 0.93232 0.98884 1.18049 0.98180 0.94149 0.92199 1.21009 0.97837 0.89104 0.99381 1.21041 1.02116 0.92324 0.97691 1.28246 1.03862 0.43791 0.93362 1.93504 1.93426 1.28194 1.36633 1.93513 1.93723 1.28202 1.35939 1.21715 0.97264 0.90786 0.99664 1.17588 1.03832 0.88530 0.94524 1.20860 0.98004 0.93761 0.96901 1.21122 0.98624 0.93741 0.98079 0.89252 0.95208 0.91205 0.93357 0.93244 0.92029 0.90566 0.93473 0.94116 0.88995 0.74238 0.83636 0.81208 0.81206 0.83644 0.83668 0.80750 0.83789 0.83191 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 74. 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 -0.16 -3.38 7.67 37.16 0.28 -3.10 16 2 C -0.03 -0.61 0.54 -154.51 -0.08 -0.70 16 3 C -0.14 -2.61 8.23 37.16 0.31 -2.30 16 4 C -0.15 -2.52 8.18 37.16 0.30 -2.22 16 5 C -0.17 -3.77 2.01 -92.93 -0.19 -3.96 16 6 C 0.51 14.13 5.25 36.01 0.19 14.32 16 7 O -0.69 -21.22 17.98 -20.23 -0.36 -21.59 16 8 O -0.67 -20.60 14.86 -20.23 -0.30 -20.91 16 9 C 0.55 10.69 6.18 -10.99 -0.07 10.63 16 10 O -0.52 -10.15 9.02 5.55 0.05 -10.10 16 11 N -0.68 -11.02 5.24 -9.89 -0.05 -11.07 16 12 C 0.20 2.75 6.25 -83.76 -0.52 2.23 16 13 C -0.15 -1.68 9.69 -38.96 -0.38 -2.06 16 14 C -0.02 -0.24 5.74 -106.77 -0.61 -0.86 16 15 C -0.06 -0.42 9.73 -39.53 -0.38 -0.81 16 16 C -0.11 -1.04 9.65 -39.64 -0.38 -1.43 16 17 C 0.32 3.78 9.78 -38.67 -0.38 3.40 16 18 O -0.69 -12.24 17.19 -57.73 -0.99 -13.24 16 19 O -0.68 -12.07 17.20 -57.73 -0.99 -13.07 16 20 C -0.08 -0.78 9.49 -38.78 -0.37 -1.15 16 21 C -0.04 -0.44 5.74 -106.81 -0.61 -1.05 16 22 C -0.08 -0.76 9.74 -39.48 -0.38 -1.14 16 23 C -0.10 -1.19 8.55 -39.75 -0.34 -1.53 16 24 H 0.09 2.23 5.50 -51.93 -0.29 1.95 16 25 H 0.03 0.55 8.14 -51.93 -0.42 0.13 16 26 H 0.07 1.55 5.51 -51.93 -0.29 1.27 16 27 H 0.05 0.85 8.14 -51.93 -0.42 0.43 16 28 H 0.05 0.82 8.14 -51.93 -0.42 0.39 16 29 H 0.06 1.37 7.22 -51.93 -0.37 0.99 16 30 H 0.08 1.32 5.51 -51.93 -0.29 1.03 16 31 H 0.05 0.72 8.14 -51.93 -0.42 0.30 16 32 H 0.04 0.62 8.14 -51.93 -0.42 0.19 16 33 H 0.09 1.88 8.12 -51.93 -0.42 1.46 16 34 H 0.42 6.57 8.62 -40.82 -0.35 6.22 16 35 H 0.15 1.37 8.06 -52.49 -0.42 0.95 16 36 H 0.17 0.76 8.06 -52.48 -0.42 0.34 16 37 H 0.17 1.46 7.73 -52.49 -0.41 1.05 16 38 H 0.33 4.91 8.90 45.56 0.41 5.32 16 39 H 0.33 4.87 8.90 45.56 0.41 5.27 16 40 H 0.18 1.67 7.73 -52.49 -0.41 1.27 16 41 H 0.14 1.04 8.06 -52.49 -0.42 0.62 16 42 H 0.15 1.97 6.39 -52.49 -0.34 1.63 16 LS Contribution 348.94 15.07 5.26 5.26 Total: -1.00 -38.89 348.94 -6.74 -45.62 By element: Atomic # 1 Polarization: 36.53 SS G_CDS: -5.72 Total: 30.80 kcal Atomic # 6 Polarization: 11.91 SS G_CDS: -3.62 Total: 8.29 kcal Atomic # 7 Polarization: -11.02 SS G_CDS: -0.05 Total: -11.07 kcal Atomic # 8 Polarization: -76.30 SS G_CDS: -2.60 Total: -78.90 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -38.89 -6.74 -45.62 kcal The number of atoms in the molecule is 42 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. REAL300009850691.mol2 43 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 33.389 kcal (2) G-P(sol) polarization free energy of solvation -38.887 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -5.498 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.738 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.624 kcal (6) G-S(sol) free energy of system = (1) + (5) -12.236 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.06 seconds