Wall clock time and date at job start Mon Jan 13 2020 22:12:49 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 1.21916 * 1 3 3 O 1.21925 * 119.99878 * 2 1 4 4 C 1.50700 * 119.99890 * 179.97438 * 2 1 3 5 5 C 1.52997 * 109.47049 * 0.02562 * 4 2 1 6 6 C 1.53001 * 109.47068 * 179.97438 * 5 4 2 7 7 C 1.54794 * 110.31027 * 181.80020 * 6 5 4 8 8 C 1.54507 * 103.91272 * 217.11580 * 7 6 5 9 9 C 1.50701 * 110.51343 * 241.38794 * 8 7 6 10 10 O 1.21283 * 119.99804 * 358.09341 * 9 8 7 11 11 N 1.34777 * 120.00172 * 178.09326 * 9 8 7 12 12 C 1.46930 * 120.62949 * 0.02562 * 11 9 8 13 13 C 1.53189 * 108.77607 * 126.40877 * 12 11 9 14 14 C 1.53038 * 109.31205 * 54.63364 * 13 12 11 15 15 C 1.53039 * 109.53993 * 298.63673 * 14 13 12 16 16 C 1.53006 * 109.49657 * 181.31564 * 15 14 13 17 Xx 1.57004 * 109.46952 * 64.99838 * 16 15 14 18 17 O 1.41993 * 120.00150 * 359.97438 * 17 16 15 19 18 O 1.41998 * 119.99549 * 179.97438 * 17 16 15 20 19 C 1.46919 * 120.63067 * 180.02562 * 11 9 8 21 20 C 1.54485 * 104.18189 * 0.09936 * 8 7 6 22 21 O 1.44418 * 104.80417 * 23.90975 * 21 8 7 23 22 H 1.09000 * 109.47104 * 240.00053 * 4 2 1 24 23 H 1.09002 * 109.46715 * 120.00664 * 4 2 1 25 24 H 1.08997 * 109.46973 * 60.00139 * 5 4 2 26 25 H 1.08995 * 109.47243 * 299.99660 * 5 4 2 27 26 H 1.09008 * 110.33016 * 304.20372 * 6 5 4 28 27 H 1.08999 * 110.55596 * 98.53700 * 7 6 5 29 28 H 1.08996 * 110.61234 * 335.72844 * 7 6 5 30 29 H 1.09002 * 110.51163 * 118.81416 * 8 7 6 31 30 H 1.09000 * 109.58463 * 6.62594 * 12 11 9 32 31 H 1.08997 * 109.70474 * 246.26648 * 12 11 9 33 32 H 1.08996 * 109.50223 * 294.68501 * 13 12 11 34 33 H 1.08995 * 109.52432 * 174.59791 * 13 12 11 35 34 H 1.09006 * 109.46398 * 178.60791 * 14 13 12 36 35 H 1.09004 * 109.45130 * 58.64884 * 14 13 12 37 36 H 1.09001 * 109.49356 * 301.37856 * 15 14 13 38 37 H 1.09004 * 109.46579 * 184.99402 * 16 15 14 39 38 H 1.08992 * 109.47046 * 304.99586 * 16 15 14 40 39 H 0.96704 * 113.99613 * 180.02562 * 18 17 16 41 40 H 0.96696 * 114.00431 * 180.02562 * 19 17 16 42 41 H 1.09002 * 109.58287 * 113.80282 * 20 11 9 43 42 H 1.08998 * 109.58932 * 353.37682 * 20 11 9 44 43 H 1.09000 * 110.36857 * 142.74090 * 21 8 7 45 44 H 1.08998 * 110.37207 * 264.96317 * 21 8 7 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 1.8288 1.0559 0.0000 4 6 1.9726 -1.3051 0.0006 5 6 0.9784 -2.4680 0.0005 6 6 1.7434 -3.7930 0.0004 7 6 0.7554 -4.9838 -0.0453 8 6 1.4137 -6.0477 0.8613 9 6 1.7251 -7.2938 0.0729 10 8 1.4225 -7.3609 -1.0996 11 7 2.3399 -8.3335 0.6708 12 6 2.7122 -8.2672 2.0906 13 6 2.1260 -9.4852 2.8114 14 6 2.5820 -10.7617 2.1009 15 6 2.0654 -10.7581 0.6603 16 6 2.4940 -12.0496 -0.0391 17 8 0.9192 -13.0671 1.7484 18 8 2.0367 -14.5905 0.1737 19 6 2.6505 -9.5546 -0.0848 20 6 2.7166 -5.3759 1.3487 21 8 2.4632 -3.9581 1.2415 22 1 2.5993 -1.3625 0.8906 23 1 2.5994 -1.3631 -0.8893 24 1 0.3521 -2.4104 -0.8898 25 1 0.3514 -2.4101 0.8902 26 1 2.4304 -3.8337 -0.8449 27 1 0.6552 -5.3591 -1.0638 28 1 -0.2165 -4.6916 0.3524 29 1 0.7662 -6.2832 1.7060 30 1 2.3116 -7.3542 2.5311 31 1 3.7979 -8.2735 2.1865 32 1 1.0376 -9.4288 2.7949 33 1 2.4740 -9.4997 3.8442 34 1 2.1864 -11.6310 2.6264 35 1 3.6711 -10.8051 2.0960 36 1 0.9775 -10.6902 0.6642 37 1 2.2032 -12.0080 -1.0888 38 1 3.5758 -12.1607 0.0341 39 1 0.5369 -13.8803 2.1058 40 1 1.5620 -15.2784 0.6600 41 1 3.7315 -9.6673 -0.1687 42 1 2.2094 -9.4911 -1.0795 43 1 2.9192 -5.6479 2.3846 44 1 3.5529 -5.6628 0.7113 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850758.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 22:12:49 Heat of formation + Delta-G solvation = -133.847457 kcal Electronic energy + Delta-G solvation = -27370.309792 eV Core-core repulsion = 23135.856818 eV Total energy + Delta-G solvation = -4234.452974 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.180 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -41.31368 -39.37591 -38.10116 -36.91028 -34.82017 -32.75758 -32.74010 -32.24124 -31.99632 -31.90337 -31.44609 -28.43058 -27.10640 -26.37137 -23.96528 -23.09590 -22.69165 -20.99636 -20.66095 -19.44210 -18.06827 -17.38297 -16.79735 -16.33495 -16.06654 -15.69747 -15.54033 -15.20876 -15.03224 -14.58699 -14.45233 -14.20362 -13.90048 -13.78858 -13.73052 -13.66435 -13.43876 -13.27151 -13.15149 -12.57756 -12.20288 -12.10996 -11.85403 -11.70874 -11.54651 -11.51853 -11.40224 -11.11168 -10.73818 -10.30633 -10.21065 -10.14004 -10.05628 -9.84895 -9.63561 -9.50280 -9.00533 -7.50155 -7.39509 -6.89967 -5.43015 -1.86398 2.03610 2.13766 3.11678 3.38234 3.51116 3.71870 3.79677 3.99156 4.12001 4.24147 4.27370 4.35265 4.38712 4.57407 4.70383 4.77442 4.85976 4.87099 4.96999 5.07936 5.12920 5.26587 5.29421 5.40025 5.51976 5.58217 5.63845 5.66995 5.67833 5.84683 5.96744 6.05236 6.31907 6.51328 6.62719 6.72185 6.92809 7.13612 7.23666 7.29738 7.41197 7.55245 7.58470 10.69515 11.07894 Molecular weight = 301.18amu Principal moments of inertia in cm(-1) A = 0.039874 B = 0.002672 C = 0.002616 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 702.035652 B =10477.233667 C =10701.287125 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.489 3.511 3 O -0.708 6.708 4 C -0.181 4.181 5 C -0.086 4.086 6 C 0.074 3.926 7 C -0.141 4.141 8 C -0.146 4.146 9 C 0.532 3.468 10 O -0.524 6.524 11 N -0.608 5.608 12 C 0.094 3.906 13 C -0.135 4.135 14 C -0.124 4.124 15 C -0.163 4.163 16 C 0.386 3.614 17 O -0.707 6.707 18 O -0.728 6.728 19 C 0.132 3.868 20 C 0.056 3.944 21 O -0.357 6.357 22 H 0.062 0.938 23 H 0.053 0.947 24 H 0.075 0.925 25 H 0.069 0.931 26 H 0.067 0.933 27 H 0.098 0.902 28 H 0.086 0.914 29 H 0.112 0.888 30 H 0.097 0.903 31 H 0.079 0.921 32 H 0.073 0.927 33 H 0.086 0.914 34 H 0.107 0.893 35 H 0.069 0.931 36 H 0.125 0.875 37 H 0.141 0.859 38 H 0.142 0.858 39 H 0.327 0.673 40 H 0.328 0.672 41 H 0.085 0.915 42 H 0.110 0.890 43 H 0.096 0.904 44 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.759 -30.081 3.843 31.303 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 -0.617 6.617 2 C 0.325 3.675 3 O -0.625 6.625 4 C -0.221 4.221 5 C -0.124 4.124 6 C 0.017 3.983 7 C -0.179 4.179 8 C -0.167 4.167 9 C 0.321 3.679 10 O -0.399 6.399 11 N -0.342 5.342 12 C -0.028 4.028 13 C -0.173 4.173 14 C -0.162 4.162 15 C -0.182 4.182 16 C 0.341 3.659 17 O -0.537 6.537 18 O -0.559 6.559 19 C 0.008 3.992 20 C -0.022 4.022 21 O -0.275 6.275 22 H 0.081 0.919 23 H 0.072 0.928 24 H 0.094 0.906 25 H 0.088 0.912 26 H 0.085 0.915 27 H 0.117 0.883 28 H 0.105 0.895 29 H 0.130 0.870 30 H 0.116 0.884 31 H 0.097 0.903 32 H 0.091 0.909 33 H 0.104 0.896 34 H 0.125 0.875 35 H 0.087 0.913 36 H 0.143 0.857 37 H 0.159 0.841 38 H 0.160 0.840 39 H 0.162 0.838 40 H 0.163 0.837 41 H 0.103 0.897 42 H 0.128 0.872 43 H 0.114 0.886 44 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges 8.125 -28.344 2.680 29.608 hybrid contribution -0.620 -2.131 0.760 2.346 sum 7.506 -30.475 3.440 31.574 Atomic orbital electron populations 1.90585 1.18103 1.90737 1.62319 1.18326 0.86402 0.86548 0.76217 1.90606 1.74213 1.34904 1.62810 1.22536 0.99357 0.99331 1.00841 1.21321 0.97565 0.90237 1.03268 1.23401 0.92235 0.96336 0.86362 1.23132 1.00067 0.93371 1.01288 1.22770 1.00453 0.93378 1.00123 1.20644 0.75670 0.84038 0.87582 1.90706 1.51681 1.81192 1.16355 1.47955 1.60493 1.14057 1.11718 1.22119 1.00807 1.00364 0.79484 1.21916 1.02051 0.93395 0.99908 1.21823 1.00674 1.00675 0.92987 1.22835 1.06453 0.89516 0.99412 1.31584 0.88960 0.57385 0.87975 1.93392 1.73886 1.26500 1.59948 1.93418 1.70869 1.32644 1.58930 1.21314 1.00481 0.81142 0.96263 1.23395 0.94152 0.83217 1.01429 1.89272 1.76362 1.20767 1.41118 0.91888 0.92786 0.90635 0.91188 0.91519 0.88346 0.89497 0.86997 0.88445 0.90298 0.90866 0.89573 0.87458 0.91255 0.85679 0.84107 0.84042 0.83832 0.83745 0.89713 0.87213 0.88559 0.92305 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -25.56 16.88 -20.22 -0.34 -25.90 16 2 C 0.49 16.81 8.05 36.01 0.29 17.10 16 3 O -0.71 -26.82 18.00 -20.23 -0.36 -27.18 16 4 C -0.18 -4.77 5.69 -27.88 -0.16 -4.93 16 5 C -0.09 -1.89 4.14 -26.73 -0.11 -2.00 16 6 C 0.07 1.23 3.28 -25.79 -0.08 1.15 16 7 C -0.14 -1.90 6.23 -24.99 -0.16 -2.06 16 8 C -0.15 -1.46 2.56 -90.20 -0.23 -1.70 16 9 C 0.53 5.03 6.97 -10.99 -0.08 4.95 16 10 O -0.52 -6.70 14.70 5.55 0.08 -6.62 16 11 N -0.61 -3.41 2.97 -172.79 -0.51 -3.93 16 12 C 0.09 0.35 5.68 -3.71 -0.02 0.33 16 13 C -0.13 -0.50 6.08 -26.61 -0.16 -0.67 16 14 C -0.12 -0.46 5.02 -26.69 -0.13 -0.59 16 15 C -0.16 -0.48 2.05 -90.51 -0.19 -0.66 16 16 C 0.39 0.75 9.01 37.16 0.33 1.08 16 17 O -0.71 -8.56 14.56 -57.73 -0.84 -9.40 16 18 O -0.73 -10.05 17.78 -57.73 -1.03 -11.08 16 19 C 0.13 0.38 5.71 -3.73 -0.02 0.36 16 20 C 0.06 0.58 6.01 37.94 0.23 0.81 16 21 O -0.36 -5.78 11.00 -35.23 -0.39 -6.17 16 22 H 0.06 1.61 7.91 -51.93 -0.41 1.20 16 23 H 0.05 1.33 8.14 -51.93 -0.42 0.91 16 24 H 0.08 1.67 8.10 -51.93 -0.42 1.25 16 25 H 0.07 1.61 8.10 -51.93 -0.42 1.18 16 26 H 0.07 1.09 8.14 -51.92 -0.42 0.67 16 27 H 0.10 1.38 6.50 -51.93 -0.34 1.04 16 28 H 0.09 1.17 7.88 -51.93 -0.41 0.76 16 29 H 0.11 0.92 7.68 -51.93 -0.40 0.52 16 30 H 0.10 0.37 4.41 -51.93 -0.23 0.14 16 31 H 0.08 0.18 8.14 -51.93 -0.42 -0.24 16 32 H 0.07 0.39 8.14 -51.93 -0.42 -0.04 16 33 H 0.09 0.25 8.14 -51.93 -0.42 -0.17 16 34 H 0.11 0.73 5.86 -51.93 -0.30 0.42 16 35 H 0.07 0.12 8.14 -51.93 -0.42 -0.30 16 36 H 0.13 0.68 8.03 -51.93 -0.42 0.26 16 37 H 0.14 -0.17 8.14 -51.93 -0.42 -0.59 16 38 H 0.14 -0.27 8.14 -51.93 -0.42 -0.69 16 39 H 0.33 3.66 8.90 45.56 0.41 4.06 16 40 H 0.33 3.97 8.90 45.56 0.41 4.38 16 41 H 0.08 0.02 8.14 -51.93 -0.42 -0.41 16 42 H 0.11 0.40 7.01 -51.93 -0.36 0.03 16 43 H 0.10 0.71 6.75 -51.93 -0.35 0.36 16 44 H 0.06 0.57 7.86 -51.93 -0.41 0.16 16 LS Contribution 349.55 15.07 5.27 5.27 Total: -1.00 -50.82 349.55 -6.08 -56.90 By element: Atomic # 1 Polarization: 22.39 SS G_CDS: -7.46 Total: 14.93 kcal Atomic # 6 Polarization: 13.66 SS G_CDS: -0.49 Total: 13.17 kcal Atomic # 7 Polarization: -3.41 SS G_CDS: -0.51 Total: -3.93 kcal Atomic # 8 Polarization: -83.46 SS G_CDS: -2.88 Total: -86.34 kcal Total LS contribution 5.27 Total: 5.27 kcal Total: -50.82 -6.08 -56.90 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. REAL300009850758.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 -76.951 kcal (2) G-P(sol) polarization free energy of solvation -50.820 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -127.772 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.076 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.896 kcal (6) G-S(sol) free energy of system = (1) + (5) -133.847 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds