Wall clock time and date at job start Mon Jan 13 2020 22:14:11 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 1.21921 * 1 3 3 O 1.21920 * 120.00112 * 2 1 4 4 C 1.50699 * 119.99951 * 179.97438 * 2 1 3 5 5 N 1.46504 * 109.47159 * 0.02562 * 4 2 1 6 6 C 1.45753 * 117.94833 * 269.97723 * 5 4 2 7 7 C 1.52915 * 110.48941 * 199.07268 * 6 5 4 8 8 C 1.53317 * 108.59052 * 309.21381 * 7 6 5 9 9 C 1.53069 * 108.43625 * 67.67067 * 8 7 6 10 10 C 1.50704 * 109.40260 * 190.88642 * 9 8 7 11 11 O 1.21276 * 120.00034 * 95.42107 * 10 9 8 12 12 N 1.34779 * 119.99609 * 275.41664 * 10 9 8 13 13 C 1.46928 * 120.63300 * 355.18354 * 12 10 9 14 14 C 1.53187 * 108.77829 * 126.38643 * 13 12 10 15 15 C 1.53037 * 109.31081 * 54.63645 * 14 13 12 16 16 C 1.53036 * 109.53886 * 298.63016 * 15 14 13 17 17 C 1.53000 * 109.50068 * 181.31920 * 16 15 14 18 Xx 1.56993 * 109.47189 * 65.00209 * 17 16 15 19 18 O 1.42005 * 120.00279 * 240.00013 * 18 17 16 20 19 O 1.42004 * 119.99778 * 59.72468 * 18 17 16 21 20 C 1.46927 * 120.62904 * 175.17735 * 12 10 9 22 21 C 1.33352 * 117.94646 * 90.00212 * 5 4 2 23 22 O 1.21282 * 118.24460 * 357.77428 * 22 5 4 24 23 H 1.08999 * 109.47567 * 240.00587 * 4 2 1 25 24 H 1.08996 * 109.47583 * 120.00125 * 4 2 1 26 25 H 1.09001 * 109.29821 * 319.38864 * 6 5 4 27 26 H 1.09001 * 109.29929 * 78.96511 * 6 5 4 28 27 H 1.09008 * 109.60400 * 69.00526 * 7 6 5 29 28 H 1.09001 * 109.60338 * 189.32783 * 7 6 5 30 29 H 1.09005 * 109.74567 * 307.89045 * 8 7 6 31 30 H 1.09005 * 109.60134 * 187.36458 * 8 7 6 32 31 H 1.08998 * 109.40613 * 71.05367 * 9 8 7 33 32 H 1.09001 * 109.58586 * 6.59758 * 13 12 10 34 33 H 1.09003 * 109.58733 * 246.17612 * 13 12 10 35 34 H 1.08998 * 109.49697 * 294.68302 * 14 13 12 36 35 H 1.09004 * 109.52553 * 174.60170 * 14 13 12 37 36 H 1.09004 * 109.45971 * 178.61886 * 15 14 13 38 37 H 1.09000 * 109.46730 * 58.65569 * 15 14 13 39 38 H 1.08997 * 109.50384 * 301.38795 * 16 15 14 40 39 H 1.08999 * 109.46856 * 305.00016 * 17 16 15 41 40 H 1.09004 * 109.47355 * 185.00362 * 17 16 15 42 41 H 0.96695 * 113.99716 * 179.97438 * 19 18 17 43 42 H 0.96704 * 113.99891 * 179.97438 * 20 18 17 44 43 H 1.08998 * 109.58861 * 113.82741 * 21 12 10 45 44 H 1.08996 * 109.58496 * 353.39326 * 21 12 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.5767 -2.9379 1.2879 7 6 -0.0077 -4.3417 1.1262 8 6 -1.0469 -4.3117 -0.0007 9 6 -0.3192 -4.0607 -1.3237 10 6 -1.3290 -3.7614 -2.4016 11 8 -1.6017 -2.6117 -2.6748 12 7 -1.9290 -4.7716 -3.0620 13 6 -1.5337 -6.1653 -2.8172 14 6 -2.7834 -6.9775 -2.4632 15 6 -3.8285 -6.8054 -3.5679 16 6 -4.2244 -5.3308 -3.6727 17 6 -5.2932 -5.1646 -4.7548 18 8 -7.1190 -6.9652 -5.1223 19 8 -7.2627 -5.5487 -3.1166 20 6 -2.9910 -4.4999 -4.0404 21 6 0.6150 -2.8939 -1.1776 22 8 1.0220 -2.3548 -2.1849 23 1 2.5993 -1.3626 0.8906 24 1 2.5994 -1.3633 -0.8893 25 1 1.4242 -2.9770 1.9723 26 1 -0.1875 -2.2779 1.6984 27 1 0.7882 -5.0422 0.8729 28 1 -0.4831 -4.6495 2.0575 29 1 -1.7643 -3.5114 0.1811 30 1 -1.5672 -5.2686 -0.0439 31 1 0.2506 -4.9485 -1.5978 32 1 -0.8259 -6.2043 -1.9891 33 1 -1.0722 -6.5773 -3.7147 34 1 -3.1921 -6.6224 -1.5172 35 1 -2.5196 -8.0312 -2.3729 36 1 -4.7094 -7.4018 -3.3305 37 1 -3.4106 -7.1376 -4.5182 38 1 -4.6201 -4.9914 -2.7155 39 1 -4.9290 -5.5843 -5.6926 40 1 -5.5107 -4.1053 -4.8911 41 1 -7.9260 -7.3669 -4.7723 42 1 -8.0584 -6.0664 -2.9320 43 1 -2.6484 -4.7761 -5.0376 44 1 -3.2448 -3.4401 -4.0193 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850762.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 22:14:11 Heat of formation + Delta-G solvation = -105.059614 kcal Electronic energy + Delta-G solvation = -30168.745536 eV Core-core repulsion = 25741.888846 eV Total energy + Delta-G solvation = -4426.856691 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.175 amu Computer time = 2.16 seconds Orbital eigenvalues (eV) -41.11307 -39.66157 -37.88979 -36.64692 -36.03801 -34.52493 -33.33314 -32.44299 -31.99350 -31.82771 -31.25886 -29.91598 -27.17527 -26.77016 -26.19274 -24.29183 -22.92802 -22.14686 -21.16890 -19.79525 -18.58833 -17.79314 -17.36803 -16.72098 -16.05193 -15.80407 -15.61517 -15.34282 -14.98326 -14.95215 -14.61729 -14.39885 -14.09599 -13.95218 -13.80136 -13.68690 -13.33157 -13.25145 -13.16741 -13.04272 -13.00242 -12.84781 -12.25098 -12.02154 -11.81919 -11.57219 -11.45824 -11.28786 -11.25077 -11.14794 -11.01071 -10.52780 -9.99133 -9.90658 -9.77589 -9.17468 -9.09208 -8.82913 -8.41238 -7.50791 -7.38150 -6.72891 -5.25141 -1.66139 2.36123 2.50270 3.23165 3.35493 3.58981 3.68294 3.74067 3.94532 4.14176 4.33477 4.39295 4.43289 4.56061 4.60045 4.69280 4.83684 4.89436 4.94258 5.05477 5.09400 5.11253 5.22478 5.27850 5.42003 5.47719 5.54820 5.58404 5.64716 5.73023 5.76935 5.82766 6.00013 6.01976 6.29380 6.47713 6.67587 6.87969 6.97661 7.12487 7.57607 7.74905 8.03712 8.19293 8.87638 10.66760 11.05255 Molecular weight = 314.18amu Principal moments of inertia in cm(-1) A = 0.020915 B = 0.003617 C = 0.003454 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1338.404812 B = 7739.538080 C = 8105.104796 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 0.485 3.515 3 O -0.704 6.704 4 C 0.041 3.959 5 N -0.567 5.567 6 C 0.112 3.888 7 C -0.129 4.129 8 C -0.112 4.112 9 C -0.117 4.117 10 C 0.535 3.465 11 O -0.486 6.486 12 N -0.614 5.614 13 C 0.100 3.900 14 C -0.136 4.136 15 C -0.117 4.117 16 C -0.171 4.171 17 C 0.388 3.612 18 O -0.731 6.731 19 O -0.712 6.712 20 C 0.138 3.862 21 C 0.530 3.470 22 O -0.539 6.539 23 H 0.071 0.929 24 H 0.083 0.917 25 H 0.072 0.928 26 H 0.072 0.928 27 H 0.071 0.929 28 H 0.088 0.912 29 H 0.083 0.917 30 H 0.077 0.923 31 H 0.118 0.882 32 H 0.094 0.906 33 H 0.076 0.924 34 H 0.074 0.926 35 H 0.085 0.915 36 H 0.087 0.913 37 H 0.074 0.926 38 H 0.129 0.871 39 H 0.143 0.857 40 H 0.142 0.858 41 H 0.326 0.674 42 H 0.328 0.672 43 H 0.085 0.915 44 H 0.111 0.889 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.453 -23.375 -4.451 24.412 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 -0.596 6.596 2 C 0.319 3.681 3 O -0.621 6.621 4 C -0.084 4.084 5 N -0.298 5.298 6 C -0.012 4.012 7 C -0.167 4.167 8 C -0.150 4.150 9 C -0.142 4.142 10 C 0.322 3.678 11 O -0.356 6.356 12 N -0.350 5.350 13 C -0.023 4.023 14 C -0.174 4.174 15 C -0.155 4.155 16 C -0.190 4.190 17 C 0.344 3.656 18 O -0.561 6.561 19 O -0.542 6.542 20 C 0.014 3.986 21 C 0.315 3.685 22 O -0.417 6.417 23 H 0.090 0.910 24 H 0.101 0.899 25 H 0.090 0.910 26 H 0.090 0.910 27 H 0.090 0.910 28 H 0.106 0.894 29 H 0.101 0.899 30 H 0.095 0.905 31 H 0.135 0.865 32 H 0.112 0.888 33 H 0.094 0.906 34 H 0.093 0.907 35 H 0.104 0.896 36 H 0.106 0.894 37 H 0.093 0.907 38 H 0.147 0.853 39 H 0.160 0.840 40 H 0.160 0.840 41 H 0.160 0.840 42 H 0.162 0.838 43 H 0.103 0.897 44 H 0.130 0.870 Dipole moment (debyes) X Y Z Total from point charges -4.276 -21.303 -5.515 22.417 hybrid contribution -1.399 -1.301 0.626 2.010 sum -5.675 -22.604 -4.890 23.813 Atomic orbital electron populations 1.90626 1.17605 1.90173 1.61175 1.18460 0.86796 0.86172 0.76657 1.90641 1.74166 1.33887 1.63404 1.22954 0.92944 0.90643 1.01814 1.46683 1.44833 1.33651 1.04677 1.21370 1.00060 0.94051 0.85693 1.21863 0.98527 0.97117 0.99204 1.21633 0.98535 1.03159 0.91672 1.21389 0.96535 1.00194 0.96039 1.20094 0.81558 0.84657 0.81482 1.90870 1.61273 1.19807 1.63618 1.47926 1.37214 1.07156 1.42706 1.21958 0.97308 0.80373 1.02645 1.21950 0.95151 1.00970 0.99323 1.21664 1.00599 0.92930 1.00263 1.22961 0.92506 1.00739 1.02803 1.31679 0.51582 0.88224 0.94131 1.93430 1.45655 1.64331 1.52700 1.93441 1.46366 1.60727 1.53708 1.21230 0.83646 1.00799 0.92959 1.18810 0.81801 0.84113 0.83808 1.90697 1.56485 1.58783 1.35694 0.91026 0.89875 0.90997 0.91002 0.91014 0.89396 0.89863 0.90451 0.86464 0.88780 0.90584 0.90681 0.89624 0.89408 0.90688 0.85290 0.83961 0.83992 0.84028 0.83808 0.89731 0.87036 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -25.36 17.32 -20.23 -0.35 -25.71 16 2 C 0.48 16.76 8.11 36.01 0.29 17.06 16 3 O -0.70 -26.66 18.00 -20.23 -0.36 -27.02 16 4 C 0.04 1.08 5.76 -5.19 -0.03 1.05 16 5 N -0.57 -12.63 2.30 -176.34 -0.41 -13.03 16 6 C 0.11 1.86 6.38 -4.49 -0.03 1.83 16 7 C -0.13 -1.42 6.02 -26.61 -0.16 -1.58 16 8 C -0.11 -1.34 5.24 -26.53 -0.14 -1.48 16 9 C -0.12 -1.74 1.93 -93.14 -0.18 -1.92 16 10 C 0.54 8.41 6.50 -10.98 -0.07 8.34 16 11 O -0.49 -10.62 15.16 -12.18 -0.18 -10.80 16 12 N -0.61 -5.93 2.97 -172.76 -0.51 -6.45 16 13 C 0.10 0.58 6.27 -3.71 -0.02 0.56 16 14 C -0.14 -0.66 6.08 -26.62 -0.16 -0.82 16 15 C -0.12 -0.61 5.17 -26.69 -0.14 -0.75 16 16 C -0.17 -0.97 2.72 -90.50 -0.25 -1.22 16 17 C 0.39 1.86 8.51 37.16 0.32 2.17 16 18 O -0.73 -11.12 17.78 -57.73 -1.03 -12.14 16 19 O -0.71 -11.23 17.66 -57.73 -1.02 -12.25 16 20 C 0.14 0.94 5.70 -3.71 -0.02 0.92 16 21 C 0.53 11.69 6.62 -11.87 -0.08 11.62 16 22 O -0.54 -14.50 15.09 -12.18 -0.18 -14.68 16 23 H 0.07 1.63 7.86 -51.93 -0.41 1.23 16 24 H 0.08 2.23 7.20 -51.93 -0.37 1.86 16 25 H 0.07 1.02 7.92 -51.93 -0.41 0.61 16 26 H 0.07 1.36 8.14 -51.93 -0.42 0.94 16 27 H 0.07 0.65 8.12 -51.92 -0.42 0.23 16 28 H 0.09 0.72 8.14 -51.93 -0.42 0.30 16 29 H 0.08 1.24 8.09 -51.93 -0.42 0.82 16 30 H 0.08 0.61 7.80 -51.93 -0.41 0.21 16 31 H 0.12 1.26 6.27 -51.93 -0.33 0.94 16 32 H 0.09 0.50 5.10 -51.93 -0.26 0.23 16 33 H 0.08 0.34 8.14 -51.93 -0.42 -0.08 16 34 H 0.07 0.44 8.14 -51.93 -0.42 0.02 16 35 H 0.09 0.29 8.14 -51.93 -0.42 -0.13 16 36 H 0.09 0.65 8.14 -51.93 -0.42 0.23 16 37 H 0.07 0.27 8.14 -51.93 -0.42 -0.15 16 38 H 0.13 1.06 8.14 -51.93 -0.42 0.64 16 39 H 0.14 0.16 8.14 -51.93 -0.42 -0.27 16 40 H 0.14 0.26 8.14 -51.93 -0.42 -0.17 16 41 H 0.33 4.44 8.90 45.56 0.41 4.84 16 42 H 0.33 4.58 8.90 45.56 0.41 4.99 16 43 H 0.08 0.33 8.14 -51.93 -0.42 -0.10 16 44 H 0.11 0.95 7.03 -51.93 -0.37 0.59 16 LS Contribution 360.08 15.07 5.43 5.43 Total: -1.00 -56.58 360.08 -6.53 -63.11 By element: Atomic # 1 Polarization: 25.01 SS G_CDS: -7.24 Total: 17.77 kcal Atomic # 6 Polarization: 36.44 SS G_CDS: -0.67 Total: 35.77 kcal Atomic # 7 Polarization: -18.56 SS G_CDS: -0.92 Total: -19.48 kcal Atomic # 8 Polarization: -99.47 SS G_CDS: -3.13 Total: -102.60 kcal Total LS contribution 5.43 Total: 5.43 kcal Total: -56.58 -6.53 -63.11 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. REAL300009850762.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 -41.952 kcal (2) G-P(sol) polarization free energy of solvation -56.580 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -98.531 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.528 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.108 kcal (6) G-S(sol) free energy of system = (1) + (5) -105.060 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.16 seconds