Wall clock time and date at job start Fri Jan 17 2020 00:15:48 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 1.22343 * 1 3 3 O 1.22346 * 119.99914 * 2 1 4 4 C 1.47159 * 120.00560 * 180.02562 * 2 1 3 5 5 C 1.40034 * 120.16198 * 0.02582 * 4 2 1 6 6 C 1.38305 * 119.87807 * 179.67687 * 5 4 2 7 7 N 1.39929 * 119.88315 * 180.31607 * 6 5 4 8 8 C 1.46503 * 119.99734 * 0.25477 * 7 6 5 9 9 C 1.50698 * 109.47127 * 180.02562 * 8 7 6 10 10 C 1.37958 * 120.06064 * 260.00153 * 9 8 7 11 11 C 1.38395 * 120.12106 * 179.97438 * 10 9 8 12 12 C 1.38345 * 120.24560 * 0.02562 * 11 10 9 13 13 C 1.37995 * 120.12254 * 359.97438 * 12 11 10 14 14 C 1.39371 * 119.87654 * 359.76587 * 13 12 11 15 Xx 1.57002 * 120.12452 * 180.23199 * 14 13 12 16 15 O 1.41995 * 120.00065 * 180.27515 * 15 14 13 17 16 O 1.41994 * 119.99802 * 0.27633 * 15 14 13 18 17 C 1.39179 * 120.23874 * 0.57694 * 6 5 4 19 18 C 1.38346 * 120.31417 * 359.43986 * 18 6 5 20 19 C 1.39169 * 120.04364 * 0.25550 * 19 18 6 21 20 O 1.35760 * 120.10573 * 180.02562 * 20 19 18 22 21 C 1.35990 * 119.98615 * 0.03038 * 21 20 19 23 22 C 1.38463 * 120.09644 * 179.97438 * 22 21 20 24 23 C 1.38357 * 119.95836 * 179.97438 * 23 22 21 25 24 C 1.38172 * 120.14591 * 0.02562 * 24 23 22 26 25 C 1.38358 * 120.16229 * 359.96422 * 25 24 23 27 26 C 1.38464 * 119.96822 * 0.04121 * 26 25 24 28 27 O 1.36001 * 120.13584 * 180.02562 * 27 26 25 29 28 H 1.08003 * 120.05913 * 359.97438 * 5 4 2 30 29 H 0.96998 * 120.00543 * 180.26290 * 7 6 5 31 30 H 1.08999 * 109.47233 * 299.99967 * 8 7 6 32 31 H 1.08997 * 109.47329 * 60.00341 * 8 7 6 33 32 H 1.07996 * 119.94337 * 359.97438 * 10 9 8 34 33 H 1.07996 * 119.87578 * 179.97438 * 11 10 9 35 34 H 1.08004 * 119.93978 * 179.97438 * 12 11 10 36 35 H 1.07998 * 120.06571 * 180.02562 * 13 12 11 37 36 H 0.96701 * 114.00067 * 179.97438 * 16 15 14 38 37 H 0.96700 * 113.99936 * 180.02562 * 17 15 14 39 38 H 1.08002 * 119.84530 * 179.72317 * 18 6 5 40 39 H 1.08007 * 120.02522 * 359.97438 * 23 22 21 41 40 H 1.08009 * 119.92700 * 179.97438 * 24 23 22 42 41 H 1.08002 * 119.92215 * 179.97438 * 25 24 23 43 42 H 1.08003 * 120.02120 * 179.97438 * 26 25 24 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 1.2234 0.0000 0.0000 3 8 1.8351 1.0596 0.0000 4 6 1.9594 -1.2744 -0.0006 5 6 1.2627 -2.4891 -0.0017 6 6 1.9603 -3.6834 -0.0090 7 7 1.2643 -4.8973 -0.0167 8 6 -0.2007 -4.9016 -0.0228 9 6 -0.6989 -6.3238 -0.0300 10 6 -1.1181 -6.9033 -1.2097 11 6 -1.5753 -8.2095 -1.2178 12 6 -1.6152 -8.9411 -0.0443 13 6 -1.1983 -8.3715 1.1414 14 6 -0.7318 -7.0583 1.1545 15 8 0.2183 -5.0662 2.5107 16 8 -0.2853 -7.1568 3.7043 17 6 3.3521 -3.6822 -0.0031 18 6 4.0493 -2.4873 -0.0016 19 6 3.3600 -1.2783 -0.0006 20 8 4.0430 -0.1050 0.0003 21 6 5.4029 -0.1102 -0.0004 22 6 6.1018 1.0851 0.0000 23 6 7.4853 1.0765 -0.0002 24 6 8.1718 -0.1226 -0.0012 25 6 7.4790 -1.3202 -0.0014 26 6 6.0944 -1.3183 -0.0014 27 8 5.4099 -2.4936 -0.0011 28 1 0.1827 -2.4934 -0.0017 29 1 1.7517 -5.7359 -0.0180 30 1 -0.5693 -4.3924 0.8677 31 1 -0.5619 -4.3853 -0.9122 32 1 -1.0895 -6.3366 -2.1286 33 1 -1.9029 -8.6590 -2.1435 34 1 -1.9733 -9.9600 -0.0563 35 1 -1.2294 -8.9437 2.0569 36 1 0.4918 -4.7526 3.3837 37 1 0.0296 -6.6713 4.4791 38 1 3.8903 -4.6185 -0.0043 39 1 5.5673 2.0237 0.0004 40 1 8.0300 2.0092 -0.0003 41 1 9.2518 -0.1251 -0.0018 42 1 8.0179 -2.2562 -0.0027 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300018465682.mol2 43 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 00:15:48 Heat of formation + Delta-G solvation = 53.813051 kcal Electronic energy + Delta-G solvation = -33858.908887 eV Core-core repulsion = 28972.482554 eV Total energy + Delta-G solvation = -4886.426332 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 365.117 amu Computer time = 5.76 seconds Orbital eigenvalues (eV) -41.87131 -40.00463 -39.05751 -38.02729 -37.60464 -36.84724 -35.02672 -32.39614 -32.18808 -31.33177 -31.18849 -30.93861 -30.59986 -30.15949 -29.58224 -27.88309 -26.02088 -23.94704 -23.85211 -22.88922 -22.54338 -21.62932 -20.24251 -20.13290 -18.60443 -17.51918 -17.14074 -16.61102 -16.36104 -16.13296 -16.01386 -15.62773 -15.15107 -15.09546 -14.86496 -14.36085 -14.18677 -14.16354 -14.03817 -13.88339 -13.71118 -13.60729 -13.44713 -13.26837 -13.19566 -12.95986 -12.65921 -12.43851 -12.39427 -12.35446 -11.98063 -11.73396 -11.43396 -11.40856 -10.61458 -9.80039 -9.71858 -9.59905 -9.35426 -9.15618 -8.99342 -8.44366 -8.22927 -7.90074 -7.76416 -7.61495 -7.47938 -6.65311 -4.83879 -1.55321 0.43312 0.59324 0.98358 1.21148 1.54068 1.85743 2.57970 2.88217 3.12712 3.50450 3.59167 3.92080 3.96705 4.12341 4.19785 4.37380 4.53554 4.57599 4.76532 4.82080 4.91436 5.13424 5.19080 5.23159 5.26673 5.30791 5.32768 5.45145 5.58406 5.60053 5.67044 5.71173 5.76518 5.89921 5.97969 5.98862 6.02657 6.03338 6.11134 6.23184 6.40318 6.44386 6.54340 6.69669 6.80520 7.16445 7.20040 7.49215 7.97107 8.17686 8.36972 10.30051 10.73054 Molecular weight = 365.12amu Principal moments of inertia in cm(-1) A = 0.013072 B = 0.002628 C = 0.002423 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2141.479990 B =10653.509173 C =11553.013335 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.523 3.477 3 O -0.659 6.659 4 C -0.084 4.084 5 C -0.110 4.110 6 C 0.210 3.790 7 N -0.638 5.638 8 C 0.159 3.841 9 C -0.106 4.106 10 C -0.074 4.074 11 C -0.125 4.125 12 C -0.078 4.078 13 C -0.121 4.121 14 C 0.290 3.710 15 O -0.682 6.682 16 O -0.762 6.762 17 C -0.163 4.163 18 C 0.072 3.928 19 C 0.066 3.934 20 O -0.179 6.179 21 C 0.059 3.941 22 C -0.105 4.105 23 C -0.109 4.109 24 C -0.120 4.120 25 C -0.108 4.108 26 C 0.045 3.955 27 O -0.241 6.241 28 H 0.150 0.850 29 H 0.403 0.597 30 H 0.128 0.872 31 H 0.094 0.906 32 H 0.158 0.842 33 H 0.147 0.853 34 H 0.153 0.847 35 H 0.163 0.837 36 H 0.318 0.682 37 H 0.312 0.688 38 H 0.139 0.861 39 H 0.145 0.855 40 H 0.136 0.864 41 H 0.134 0.866 42 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.533 -15.446 -7.873 18.527 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 -0.595 6.595 2 C 0.357 3.643 3 O -0.573 6.573 4 C -0.088 4.088 5 C -0.131 4.131 6 C 0.104 3.896 7 N -0.279 5.279 8 C 0.036 3.964 9 C -0.107 4.107 10 C -0.092 4.092 11 C -0.143 4.143 12 C -0.097 4.097 13 C -0.139 4.139 14 C 0.273 3.727 15 O -0.503 6.503 16 O -0.578 6.578 17 C -0.185 4.185 18 C 0.029 3.971 19 C 0.020 3.980 20 O -0.087 6.087 21 C 0.014 3.986 22 C -0.123 4.123 23 C -0.127 4.127 24 C -0.138 4.138 25 C -0.127 4.127 26 C 0.002 3.998 27 O -0.153 6.153 28 H 0.167 0.833 29 H 0.239 0.761 30 H 0.144 0.856 31 H 0.112 0.888 32 H 0.175 0.825 33 H 0.165 0.835 34 H 0.171 0.829 35 H 0.180 0.820 36 H 0.153 0.847 37 H 0.144 0.856 38 H 0.157 0.843 39 H 0.163 0.837 40 H 0.154 0.846 41 H 0.152 0.848 42 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges 5.616 -15.683 -8.914 18.893 hybrid contribution 0.943 -0.036 1.941 2.159 sum 6.559 -15.718 -6.973 18.404 Atomic orbital electron populations 1.90765 1.16695 1.89811 1.62202 1.16399 0.85964 0.84105 0.77873 1.90804 1.73664 1.32431 1.60405 1.22495 0.89263 1.01173 0.95892 1.21092 1.01250 0.88477 1.02321 1.17392 0.89757 0.86246 0.96248 1.44783 1.05250 1.05626 1.72230 1.20696 0.80273 0.91510 1.03895 1.20360 1.03407 0.98429 0.88495 1.21348 0.97293 0.95290 0.95287 1.21524 0.99336 0.94151 0.99287 1.21277 0.98397 1.00721 0.89262 1.21614 0.98839 0.93022 1.00384 1.29198 0.94613 0.85610 0.63292 1.93422 1.93132 1.36225 1.27528 1.93472 1.90062 1.45476 1.28795 1.19444 0.91334 0.95913 1.11838 1.18547 0.80742 0.93597 1.04260 1.19437 0.92177 0.82546 1.03795 1.84736 1.14126 1.27623 1.82242 1.19418 0.83007 0.94121 1.02080 1.20485 0.93624 0.96269 1.01931 1.20977 0.92691 0.98602 1.00423 1.20898 0.99970 0.91198 1.01752 1.20259 0.89207 0.99761 1.03463 1.19074 0.92364 0.83306 1.05107 1.84147 1.16478 1.28794 1.85880 0.83279 0.76120 0.85611 0.88797 0.82458 0.83496 0.82928 0.81973 0.84705 0.85551 0.84281 0.83679 0.84638 0.84780 0.84530 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -23.41 17.24 -20.58 -0.35 -23.76 16 2 C 0.52 17.00 8.00 34.35 0.27 17.27 16 3 O -0.66 -23.03 16.03 -27.60 -0.44 -23.47 16 4 C -0.08 -2.20 5.88 -104.92 -0.62 -2.81 16 5 C -0.11 -2.38 8.86 -38.88 -0.34 -2.73 16 6 C 0.21 3.67 6.65 -83.79 -0.56 3.11 16 7 N -0.64 -8.89 4.94 -59.83 -0.30 -9.19 16 8 C 0.16 2.12 4.07 -5.19 -0.02 2.10 16 9 C -0.11 -1.15 5.28 -104.29 -0.55 -1.70 16 10 C -0.07 -0.50 9.66 -39.63 -0.38 -0.89 16 11 C -0.13 -0.64 10.04 -39.48 -0.40 -1.04 16 12 C -0.08 -0.47 10.03 -39.63 -0.40 -0.87 16 13 C -0.12 -1.24 9.75 -39.25 -0.38 -1.63 16 14 C 0.29 4.00 9.76 -38.72 -0.38 3.62 16 15 O -0.68 -14.46 13.34 -57.73 -0.77 -15.23 16 16 O -0.76 -17.30 17.25 -57.73 -1.00 -18.30 16 17 C -0.16 -2.80 9.81 -39.19 -0.38 -3.18 16 18 C 0.07 1.46 6.70 -39.20 -0.26 1.19 16 19 C 0.07 1.59 6.72 -38.55 -0.26 1.34 16 20 O -0.18 -4.44 7.98 -32.14 -0.26 -4.69 16 21 C 0.06 1.17 6.70 -39.14 -0.26 0.90 16 22 C -0.10 -1.70 9.98 -39.45 -0.39 -2.10 16 23 C -0.11 -1.32 10.04 -39.56 -0.40 -1.72 16 24 C -0.12 -1.35 10.04 -39.56 -0.40 -1.74 16 25 C -0.11 -1.45 9.99 -39.45 -0.39 -1.85 16 26 C 0.04 0.79 6.71 -39.14 -0.26 0.53 16 27 O -0.24 -4.47 9.94 -19.09 -0.19 -4.66 16 28 H 0.15 3.23 6.29 -52.48 -0.33 2.90 16 29 H 0.40 4.82 8.47 -40.82 -0.35 4.47 16 30 H 0.13 2.19 5.58 -51.93 -0.29 1.90 16 31 H 0.09 1.05 7.81 -51.93 -0.41 0.65 16 32 H 0.16 0.70 8.03 -52.49 -0.42 0.28 16 33 H 0.15 0.31 8.06 -52.49 -0.42 -0.12 16 34 H 0.15 0.43 8.06 -52.48 -0.42 0.01 16 35 H 0.16 1.79 7.77 -52.49 -0.41 1.38 16 36 H 0.32 6.68 8.90 45.56 0.41 7.09 16 37 H 0.31 6.61 8.90 45.56 0.41 7.01 16 38 H 0.14 1.92 8.06 -52.49 -0.42 1.50 16 39 H 0.15 2.32 8.06 -52.48 -0.42 1.90 16 40 H 0.14 1.19 8.06 -52.48 -0.42 0.76 16 41 H 0.13 1.02 8.06 -52.49 -0.42 0.60 16 42 H 0.14 1.48 8.06 -52.48 -0.42 1.06 16 LS Contribution 369.56 15.07 5.57 5.57 Total: -1.00 -45.67 369.56 -8.85 -54.52 By element: Atomic # 1 Polarization: 35.73 SS G_CDS: -4.35 Total: 31.38 kcal Atomic # 6 Polarization: 14.59 SS G_CDS: -6.77 Total: 7.82 kcal Atomic # 7 Polarization: -8.89 SS G_CDS: -0.30 Total: -9.19 kcal Atomic # 8 Polarization: -87.10 SS G_CDS: -3.01 Total: -90.11 kcal Total LS contribution 5.57 Total: 5.57 kcal Total: -45.67 -8.85 -54.52 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. REAL300018465682.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 108.333 kcal (2) G-P(sol) polarization free energy of solvation -45.668 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 62.665 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.852 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.520 kcal (6) G-S(sol) free energy of system = (1) + (5) 53.813 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.76 seconds