Wall clock time and date at job start Mon Jan 13 2020 18:17:30 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 1.21287 * 1 3 3 C 1.50705 * 119.99952 * 2 1 4 4 C 1.52995 * 109.47271 * 0.02562 * 3 2 1 5 5 C 1.50695 * 109.47252 * 179.97438 * 4 3 2 6 6 C 1.38065 * 120.14544 * 265.00051 * 5 4 3 7 7 C 1.38402 * 120.05440 * 179.97438 * 6 5 4 8 8 C 1.38361 * 120.38144 * 0.02562 * 7 6 5 9 9 C 1.37978 * 120.07874 * 359.97438 * 8 7 6 10 10 C 1.39100 * 120.14181 * 84.72393 * 5 4 3 11 Xx 1.57027 * 132.97131 * 0.59489 * 10 5 4 12 11 O 1.42005 * 126.47711 * 359.40237 * 11 10 5 13 12 O 1.42102 * 107.04116 * 179.59586 * 11 10 5 14 13 C 1.42658 * 108.78404 * 359.80877 * 13 11 10 15 14 N 1.34773 * 119.99848 * 180.02562 * 2 1 3 16 15 C 1.39922 * 120.00219 * 5.27370 * 15 2 1 17 16 C 1.38853 * 120.07022 * 33.28013 * 16 15 2 18 17 C 1.38129 * 119.93157 * 180.02562 * 17 16 15 19 18 C 1.38264 * 120.06698 * 0.02594 * 18 17 16 20 19 C 1.38302 * 120.14525 * 0.23291 * 19 18 17 21 20 C 1.50699 * 119.96810 * 179.74297 * 20 19 18 22 21 C 1.50697 * 109.47030 * 89.99684 * 21 20 19 23 22 N 1.32503 * 126.60732 * 269.68354 * 22 21 20 24 23 N 1.28929 * 107.59410 * 179.87035 * 23 22 21 25 24 N 1.28756 * 109.01028 * 0.40641 * 24 23 22 26 25 N 1.28935 * 109.01111 * 359.74329 * 25 24 23 27 26 C 1.38093 * 120.06744 * 359.48900 * 20 19 18 28 27 H 1.08999 * 109.46703 * 120.00000 * 3 2 1 29 28 H 1.08994 * 109.47212 * 239.99971 * 3 2 1 30 29 H 1.08999 * 109.47427 * 300.00503 * 4 3 2 31 30 H 1.09007 * 109.47389 * 59.99872 * 4 3 2 32 31 H 1.07996 * 119.97525 * 359.97438 * 6 5 4 33 32 H 1.08001 * 119.80506 * 180.02562 * 7 6 5 34 33 H 1.08004 * 119.96496 * 179.97438 * 8 7 6 35 34 H 0.96702 * 113.99801 * 180.19757 * 12 11 10 36 35 H 1.08999 * 109.50155 * 240.01180 * 14 13 11 37 36 H 1.09006 * 109.46485 * 119.97149 * 14 13 11 38 37 H 0.96999 * 119.99827 * 185.27033 * 15 2 1 39 38 H 1.08004 * 120.03600 * 0.05439 * 17 16 15 40 39 H 1.07997 * 119.97214 * 180.02562 * 18 17 16 41 40 H 1.08001 * 119.92792 * 179.97438 * 19 18 17 42 41 H 1.09006 * 109.47031 * 210.00210 * 21 20 19 43 42 H 1.08997 * 109.47135 * 329.99783 * 21 20 19 44 43 H 1.08000 * 120.03946 * 180.25671 * 27 20 19 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3052 0.0000 4 6 0.9722 2.4681 0.0006 5 6 1.7257 3.7731 0.0013 6 6 1.9823 4.4250 1.1910 7 6 2.6749 5.6232 1.1894 8 6 3.1140 6.1762 -0.0005 9 6 2.8634 5.5337 -1.1956 10 6 2.1706 4.3233 -1.1963 11 8 1.4187 2.6870 -3.1687 12 8 2.7019 4.8526 -3.4833 13 6 3.2043 5.8727 -2.6218 14 7 1.8867 -1.1672 -0.0005 15 6 1.1916 -2.3763 -0.1124 16 6 0.0302 -2.4436 -0.8706 17 6 -0.6540 -3.6386 -0.9787 18 6 -0.1840 -4.7670 -0.3325 19 6 0.9695 -4.7020 0.4278 20 6 1.4751 -5.9329 1.1352 21 6 2.4161 -6.6828 0.2279 22 7 2.0920 -7.6386 -0.6307 23 7 3.1756 -8.0210 -1.2153 24 7 4.1660 -7.3448 -0.7469 25 7 3.7279 -6.5173 0.1395 26 6 1.6613 -3.5117 0.5352 27 1 2.5930 1.3628 0.8900 28 1 2.5930 1.3629 -0.8899 29 1 0.3451 2.4105 -0.8890 30 1 0.3458 2.4101 0.8909 31 1 1.6423 3.9996 2.1236 32 1 2.8738 6.1295 2.1224 33 1 3.6535 7.1117 0.0061 34 1 1.4541 2.5812 -4.1293 35 1 2.7514 6.8282 -2.8865 36 1 4.2867 5.9403 -2.7316 37 1 2.8536 -1.1690 0.0766 38 1 -0.3374 -1.5626 -1.3757 39 1 -1.5571 -3.6918 -1.5686 40 1 -0.7210 -5.7001 -0.4182 41 1 2.0022 -5.6395 2.0431 42 1 0.6330 -6.5742 1.3953 43 1 2.5643 -3.4626 1.1257 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300020159474.mol2 44 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 18:17:30 Heat of formation + Delta-G solvation = 177.965784 kcal Electronic energy + Delta-G solvation = -30677.558545 eV Core-core repulsion = 26152.472095 eV Total energy + Delta-G solvation = -4525.086450 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 351.147 amu Computer time = 2.45 seconds Orbital eigenvalues (eV) -40.93147 -40.77557 -40.30627 -38.46263 -35.88185 -34.96036 -34.41544 -32.74800 -32.45539 -31.36137 -30.81431 -30.46113 -29.64044 -28.92298 -26.14957 -25.97501 -25.48396 -22.58516 -22.12709 -22.05306 -21.13768 -20.44031 -20.17987 -19.24929 -17.70307 -17.11728 -16.74702 -16.63847 -15.95815 -15.63339 -15.39627 -15.30064 -14.95614 -14.66921 -14.50788 -14.27169 -14.13573 -13.91850 -13.78697 -13.60339 -13.41360 -13.39796 -13.12716 -12.66918 -12.53178 -12.24512 -11.98057 -11.84151 -11.67537 -11.55219 -11.27142 -10.91550 -10.84221 -10.27615 -10.22047 -10.05681 -9.89111 -9.78308 -9.44743 -9.15370 -8.90426 -8.34334 -8.28712 -8.25373 -7.84414 -7.51826 -5.92628 -2.32258 0.01690 0.08547 1.57616 1.79357 2.45147 2.54864 2.94670 3.47036 3.56388 3.82549 4.00740 4.10721 4.13021 4.30951 4.43586 4.47749 4.62962 4.63676 4.69244 4.82924 5.02805 5.06755 5.09364 5.13970 5.23923 5.26280 5.31838 5.37158 5.51121 5.53294 5.59325 5.66746 5.71253 5.77124 5.85701 5.92479 6.07508 6.10973 6.37166 6.41911 6.59325 6.62709 6.86895 6.99222 7.07759 7.33493 7.40469 7.58543 8.02301 8.08416 8.16675 8.67548 11.44019 Molecular weight = 351.15amu Principal moments of inertia in cm(-1) A = 0.016270 B = 0.001968 C = 0.001943 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1720.513344 B =14221.102341 C =14404.130019 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.522 6.522 2 C 0.516 3.484 3 C -0.136 4.136 4 C -0.068 4.068 5 C -0.079 4.079 6 C -0.085 4.085 7 C -0.097 4.097 8 C -0.103 4.103 9 C -0.077 4.077 10 C 0.256 3.744 11 O -0.537 6.537 12 O -0.460 6.460 13 C 0.090 3.910 14 N -0.669 5.669 15 C 0.135 3.865 16 C -0.129 4.129 17 C -0.106 4.106 18 C -0.118 4.118 19 C -0.040 4.040 20 C 0.034 3.966 21 C 0.057 3.943 22 N -0.384 5.384 23 N -0.199 5.199 24 N -0.200 5.200 25 N -0.387 5.387 26 C -0.129 4.129 27 H 0.099 0.901 28 H 0.104 0.896 29 H 0.102 0.898 30 H 0.096 0.904 31 H 0.164 0.836 32 H 0.153 0.847 33 H 0.161 0.839 34 H 0.356 0.644 35 H 0.069 0.931 36 H 0.069 0.931 37 H 0.411 0.589 38 H 0.127 0.873 39 H 0.121 0.879 40 H 0.125 0.875 41 H 0.077 0.923 42 H 0.079 0.921 43 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.084 33.858 8.389 35.018 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 -0.397 6.397 2 C 0.303 3.697 3 C -0.176 4.176 4 C -0.106 4.106 5 C -0.079 4.079 6 C -0.102 4.102 7 C -0.114 4.114 8 C -0.121 4.121 9 C -0.078 4.078 10 C 0.241 3.759 11 O -0.371 6.371 12 O -0.400 6.400 13 C 0.009 3.991 14 N -0.314 5.314 15 C 0.042 3.958 16 C -0.149 4.149 17 C -0.125 4.125 18 C -0.136 4.136 19 C -0.042 4.042 20 C -0.007 4.007 21 C -0.225 4.225 22 N -0.249 5.249 23 N -0.191 5.191 24 N -0.191 5.191 25 N -0.252 5.252 26 C -0.149 4.149 27 H 0.118 0.882 28 H 0.122 0.878 29 H 0.120 0.880 30 H 0.114 0.886 31 H 0.181 0.819 32 H 0.170 0.830 33 H 0.178 0.822 34 H 0.193 0.807 35 H 0.087 0.913 36 H 0.087 0.913 37 H 0.246 0.754 38 H 0.145 0.855 39 H 0.139 0.861 40 H 0.143 0.857 41 H 0.095 0.905 42 H 0.097 0.903 43 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges -3.313 33.287 8.200 34.442 hybrid contribution 0.062 0.170 -0.629 0.655 sum -3.251 33.457 7.571 34.457 Atomic orbital electron populations 1.90729 1.13767 1.87378 1.47833 1.20561 0.88286 0.85115 0.75709 1.21652 0.99163 0.91324 1.05422 1.20447 0.96681 0.86861 1.06595 1.20628 0.99846 1.00060 0.87388 1.21260 0.99194 0.95012 0.94776 1.21510 0.95792 0.95081 0.99067 1.21094 1.00837 1.01053 0.89143 1.23322 0.96405 0.89724 0.98326 1.30739 1.00832 0.85493 0.58852 1.93475 1.78950 1.38576 1.26077 1.94973 1.78360 1.37723 1.28921 1.20591 0.98923 0.94890 0.84734 1.43476 1.10805 1.04467 1.72629 1.17609 0.94913 0.85027 0.98275 1.20963 0.95923 0.98567 0.99431 1.20949 0.99744 0.92268 0.99525 1.21098 0.96691 0.98348 0.97506 1.19692 0.93742 0.93996 0.96809 1.18387 0.96131 0.91553 0.94638 1.25192 0.91975 1.01385 1.03915 1.74740 1.24786 1.14371 1.11033 1.77900 0.93481 1.24006 1.23679 1.77891 1.25384 1.06607 1.09247 1.74724 1.09495 1.22650 1.18307 1.20762 1.01095 0.91873 1.01204 0.88232 0.87783 0.87987 0.88551 0.81884 0.82963 0.82202 0.80669 0.91338 0.91319 0.75377 0.85467 0.86062 0.85749 0.90477 0.90256 0.85672 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.52 -8.21 13.67 5.55 0.08 -8.14 16 2 C 0.52 6.42 7.57 -10.98 -0.08 6.34 16 3 C -0.14 -1.11 5.68 -27.88 -0.16 -1.27 16 4 C -0.07 -0.55 4.62 -27.89 -0.13 -0.67 16 5 C -0.08 -0.49 5.16 -104.37 -0.54 -1.03 16 6 C -0.08 -0.24 9.68 -39.58 -0.38 -0.62 16 7 C -0.10 -0.15 10.04 -39.48 -0.40 -0.55 16 8 C -0.10 -0.28 10.04 -39.63 -0.40 -0.68 16 9 C -0.08 -0.50 6.31 -104.36 -0.66 -1.16 16 10 C 0.26 2.24 9.97 -38.81 -0.39 1.85 16 11 O -0.54 -7.84 17.75 -56.57 -1.00 -8.85 16 12 O -0.46 -6.63 15.05 -56.57 -0.85 -7.48 16 13 C 0.09 0.79 7.74 35.91 0.28 1.07 16 14 N -0.67 -8.72 5.34 -9.86 -0.05 -8.77 16 15 C 0.13 2.26 6.28 -83.69 -0.53 1.73 16 16 C -0.13 -2.24 8.66 -39.39 -0.34 -2.58 16 17 C -0.11 -1.81 10.04 -39.61 -0.40 -2.21 16 18 C -0.12 -2.19 9.70 -39.55 -0.38 -2.58 16 19 C -0.04 -0.80 5.11 -104.65 -0.54 -1.33 16 20 C 0.03 0.72 5.97 -29.04 -0.17 0.54 16 21 C 0.06 1.60 7.63 -155.99 -1.19 0.41 16 22 N -0.38 -11.78 12.45 32.58 0.41 -11.38 16 23 N -0.20 -6.46 13.46 60.35 0.81 -5.65 16 24 N -0.20 -6.46 13.46 60.35 0.81 -5.65 16 25 N -0.39 -11.73 12.45 32.58 0.41 -11.33 16 26 C -0.13 -2.33 9.62 -39.39 -0.38 -2.71 16 27 H 0.10 0.50 8.14 -51.93 -0.42 0.08 16 28 H 0.10 0.92 8.14 -51.93 -0.42 0.49 16 29 H 0.10 1.13 7.30 -51.93 -0.38 0.75 16 30 H 0.10 0.65 8.01 -51.93 -0.42 0.24 16 31 H 0.16 0.07 8.06 -52.49 -0.42 -0.36 16 32 H 0.15 -0.20 8.06 -52.49 -0.42 -0.63 16 33 H 0.16 -0.02 8.06 -52.48 -0.42 -0.44 16 34 H 0.36 4.36 9.30 45.56 0.42 4.79 16 35 H 0.07 0.49 8.14 -51.93 -0.42 0.07 16 36 H 0.07 0.50 8.14 -51.93 -0.42 0.08 16 37 H 0.41 4.20 8.82 -40.82 -0.36 3.84 16 38 H 0.13 2.20 6.42 -52.48 -0.34 1.86 16 39 H 0.12 1.75 8.06 -52.49 -0.42 1.33 16 40 H 0.12 2.22 8.06 -52.49 -0.42 1.80 16 41 H 0.08 1.49 8.09 -51.93 -0.42 1.07 16 42 H 0.08 1.55 8.08 -51.93 -0.42 1.13 16 43 H 0.13 2.11 8.06 -52.49 -0.42 1.69 16 LS Contribution 380.37 15.07 5.73 5.73 Total: -1.00 -42.59 380.37 -6.58 -49.17 By element: Atomic # 1 Polarization: 23.92 SS G_CDS: -6.14 Total: 17.79 kcal Atomic # 6 Polarization: 1.33 SS G_CDS: -6.78 Total: -5.45 kcal Atomic # 7 Polarization: -45.16 SS G_CDS: 2.38 Total: -42.77 kcal Atomic # 8 Polarization: -22.69 SS G_CDS: -1.78 Total: -24.47 kcal Total LS contribution 5.73 Total: 5.73 kcal Total: -42.59 -6.58 -49.17 kcal The number of atoms in the molecule is 43 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. REAL300020159474.mol2 44 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 227.134 kcal (2) G-P(sol) polarization free energy of solvation -42.589 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 184.546 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.580 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.168 kcal (6) G-S(sol) free energy of system = (1) + (5) 177.966 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.46 seconds