Wall clock time and date at job start Tue Jan 14 2020 12:37:20 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 1.21920 * 1 3 3 O 1.21928 * 119.99560 * 2 1 4 4 C 1.50702 * 120.00597 * 179.72531 * 2 1 3 5 5 C 1.54886 * 129.08538 * 30.06140 * 4 2 1 6 6 C 1.54897 * 78.60093 * 180.45652 * 5 4 2 7 7 N 1.46499 * 129.08887 * 179.54747 * 6 5 4 8 8 C 1.34779 * 120.00043 * 179.97438 * 7 6 5 9 9 O 1.21591 * 119.99681 * 0.02562 * 8 7 6 10 10 N 1.34771 * 120.00178 * 179.97438 * 8 7 6 11 11 C 1.39949 * 120.00119 * 175.37552 * 10 8 7 12 12 C 1.38866 * 120.06990 * 215.36156 * 11 10 8 13 13 C 1.38112 * 119.92640 * 179.97438 * 12 11 10 14 14 C 1.38276 * 120.07510 * 359.97438 * 13 12 11 15 Xx 1.80997 * 119.93452 * 179.97438 * 14 13 12 16 15 F 9.67584 * 136.67297 * 31.19474 * 7 1 2 17 16 F 1.61000 * 90.00097 * 135.00391 * 15 14 13 18 17 F 1.61000 * 89.99903 * 315.00391 * 15 14 13 19 18 F 1.60995 * 90.00376 * 225.00327 * 15 14 13 20 19 F 1.61008 * 89.99825 * 45.00325 * 15 14 13 21 20 C 1.38286 * 120.13775 * 359.97438 * 14 13 12 22 21 C 1.38109 * 120.06908 * 359.78831 * 21 14 13 23 22 C 1.54410 * 129.01452 * 149.99793 * 4 2 1 24 23 C 1.54891 * 129.08797 * 269.93518 * 4 2 1 25 24 H 1.09001 * 114.97687 * 292.86205 * 5 4 2 26 25 H 1.08998 * 114.97863 * 68.04590 * 5 4 2 27 26 H 0.96996 * 120.00061 * 359.97438 * 7 6 5 28 27 H 0.96993 * 120.00251 * 355.37652 * 10 8 7 29 28 H 1.07999 * 120.03617 * 359.94691 * 12 11 10 30 29 H 1.08005 * 119.96431 * 179.97438 * 13 12 11 31 30 H 1.07999 * 119.96639 * 180.02562 * 21 14 13 32 31 H 1.08002 * 120.03427 * 180.02562 * 22 21 14 33 32 H 1.08999 * 115.82856 * 292.18692 * 23 4 2 34 33 H 1.08999 * 114.55203 * 67.79683 * 23 4 2 35 34 H 1.08992 * 116.24113 * 291.91863 * 24 4 2 36 35 H 1.09000 * 113.72425 * 67.09215 * 24 4 2 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 1.0560 0.0000 4 6 1.9728 -1.3050 0.0063 5 6 1.5601 -2.6739 -0.5894 6 6 2.9433 -3.0103 0.0212 7 7 3.6599 -4.2880 0.0374 8 6 4.8688 -4.3752 0.6268 9 8 5.3645 -3.3935 1.1455 10 7 5.5278 -5.5507 0.6422 11 6 6.8231 -5.6200 1.1675 12 6 7.7592 -6.4746 0.6003 13 6 9.0368 -6.5402 1.1207 14 6 9.3845 -5.7558 2.2051 15 9 12.5491 -5.9248 3.4906 16 9 11.1139 -4.2381 2.9626 17 9 11.0054 -7.4525 2.8064 18 9 10.4526 -5.8972 4.3747 19 9 11.6668 -5.7934 1.3942 20 6 8.4549 -4.9029 2.7715 21 6 7.1771 -4.8291 2.2527 22 6 3.3587 -1.6301 -0.5921 23 6 2.4624 -2.1443 1.2125 24 1 0.7121 -3.1523 -0.0993 25 1 1.5171 -2.7080 -1.6780 26 1 3.2642 -5.0712 -0.3760 27 1 5.1044 -6.3487 0.2892 28 1 7.4883 -7.0876 -0.2466 29 1 9.7652 -7.2050 0.6803 30 1 8.7295 -4.2912 3.6181 31 1 6.4516 -4.1625 2.6953 32 1 3.4225 -1.6112 -1.6801 33 1 4.1939 -1.1384 -0.0934 34 1 3.2587 -1.7054 1.8135 35 1 1.6545 -2.5792 1.8009 RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300013477303.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:37:20 Heat of formation + Delta-G solvation = 357.062658 kcal Electronic energy + Delta-G solvation = -30895.815252 eV Core-core repulsion = 25294.279222 eV Total energy + Delta-G solvation = -5601.536030 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 339.091 amu Computer time = 11.37 seconds Orbital eigenvalues (eV) -43.43776 -43.39706 -42.80421 -42.61203 -42.43260 -41.71939 -41.08673 -39.37214 -36.51910 -35.45756 -34.10016 -32.35935 -32.28935 -30.03781 -25.31765 -25.14206 -24.61867 -24.06612 -23.01296 -21.59159 -19.56051 -19.06901 -18.32469 -17.12647 -16.49422 -16.12509 -15.73254 -15.52634 -15.07980 -14.94360 -14.57678 -14.37539 -14.20946 -13.86038 -13.84422 -13.78613 -13.48243 -13.32211 -13.21675 -13.09451 -12.96395 -12.92334 -12.63793 -12.61257 -12.56180 -12.39651 -12.25632 -12.06860 -11.65893 -11.37169 -11.21669 -10.96885 -10.80627 -10.67709 -10.59643 -10.23911 -9.96912 -9.78559 -9.60478 -9.34447 -8.94590 -7.75019 -7.63003 -7.32411 -4.11046 -3.75627 -2.35530 -0.14508 0.06008 1.77474 2.28027 2.73530 3.35180 3.42085 3.61157 3.88893 3.91807 4.45377 4.53636 4.61992 4.77250 4.81427 4.90195 4.97412 5.00768 5.19502 5.24775 5.33896 5.72213 5.80074 5.94818 6.01932 6.11769 6.21348 6.22313 6.46367 6.55536 6.58202 6.59787 7.07291 7.39136 8.01372 10.41503 10.87174 Molecular weight = 339.09amu Principal moments of inertia in cm(-1) A = 0.024755 B = 0.002329 C = 0.002224 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1130.817245 B =12021.937758 C =12585.148131 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.548 3.452 3 O -0.681 6.681 4 C -0.146 4.146 5 C -0.095 4.095 6 C 0.083 3.917 7 N -0.675 5.675 8 C 0.704 3.296 9 O -0.551 6.551 10 N -0.683 5.683 11 C 0.199 3.801 12 C -0.105 4.105 13 C -0.085 4.085 14 C 0.345 3.655 15 F -0.017 7.017 16 F -0.213 7.213 17 F -0.248 7.248 18 F -0.182 7.182 19 F -0.127 7.127 20 C -0.084 4.084 21 C -0.075 4.075 22 C -0.100 4.100 23 C -0.102 4.102 24 H 0.074 0.926 25 H 0.071 0.929 26 H 0.402 0.598 27 H 0.416 0.584 28 H 0.175 0.825 29 H 0.179 0.821 30 H 0.181 0.819 31 H 0.191 0.809 32 H 0.065 0.935 33 H 0.076 0.924 34 H 0.077 0.923 35 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.201 -23.287 -0.144 26.769 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 -0.600 6.600 2 C 0.381 3.619 3 O -0.596 6.596 4 C -0.150 4.150 5 C -0.133 4.133 6 C -0.005 4.005 7 N -0.326 5.326 8 C 0.405 3.595 9 O -0.425 6.425 10 N -0.331 5.331 11 C 0.101 3.899 12 C -0.126 4.126 13 C -0.103 4.103 14 C 0.336 3.664 15 F -0.017 7.017 16 F -0.210 7.210 17 F -0.245 7.245 18 F -0.180 7.180 19 F -0.126 7.126 20 C -0.102 4.102 21 C -0.095 4.095 22 C -0.139 4.139 23 C -0.141 4.141 24 H 0.093 0.907 25 H 0.090 0.910 26 H 0.237 0.763 27 H 0.254 0.746 28 H 0.193 0.807 29 H 0.196 0.804 30 H 0.198 0.802 31 H 0.208 0.792 32 H 0.084 0.916 33 H 0.095 0.905 34 H 0.096 0.904 35 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 13.309 -21.988 0.271 25.703 hybrid contribution 1.186 -1.443 0.059 1.869 sum 14.495 -23.431 0.330 27.554 Atomic orbital electron populations 1.90650 1.17240 1.89794 1.62287 1.16682 0.85347 0.83443 0.76412 1.90665 1.74196 1.32758 1.61943 1.25783 0.95731 0.97854 0.95596 1.24227 0.92635 0.96632 0.99791 1.24003 0.94048 0.82403 1.00001 1.43763 1.17233 1.11976 1.59595 1.15861 0.81206 0.82551 0.79915 1.90999 1.67119 1.35208 1.49183 1.42652 1.13891 1.11717 1.64858 1.17814 0.85032 0.95490 0.91566 1.20944 0.87305 1.02965 1.01375 1.21414 0.96553 0.99512 0.92861 1.26684 0.45093 1.03033 0.91561 1.99966 1.05835 1.99419 1.96465 1.99927 1.95007 1.61151 1.64957 1.99923 1.90896 1.50784 1.82883 1.99916 1.24710 1.99908 1.93467 1.99954 1.97988 1.15609 1.99053 1.21687 0.87899 0.98062 1.02566 1.21657 0.92674 1.00795 0.94404 1.24507 0.98520 0.91697 0.99207 1.24267 0.99063 0.95181 0.95616 0.90746 0.91017 0.76252 0.74643 0.80733 0.80381 0.80223 0.79228 0.91633 0.90509 0.90408 0.91552 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 242. 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 -23.71 18.00 -20.23 -0.36 -24.07 16 2 C 0.55 17.54 8.17 36.01 0.29 17.83 16 3 O -0.68 -23.96 18.00 -20.23 -0.36 -24.32 16 4 C -0.15 -3.48 3.44 -172.27 -0.59 -4.08 16 5 C -0.09 -1.70 7.84 -25.98 -0.20 -1.90 16 6 C 0.08 1.31 3.92 -147.18 -0.58 0.73 16 7 N -0.68 -6.90 5.72 -67.65 -0.39 -7.29 16 8 C 0.70 7.13 8.41 -86.92 -0.73 6.40 16 9 O -0.55 -7.90 13.69 5.29 0.07 -7.82 16 10 N -0.68 -3.36 5.34 -14.22 -0.08 -3.44 16 11 C 0.20 1.03 6.30 -83.69 -0.53 0.51 16 12 C -0.11 -0.30 9.97 -39.40 -0.39 -0.69 16 13 C -0.09 -0.44 8.61 -39.61 -0.34 -0.78 16 14 C 0.34 3.00 4.82 -39.55 -0.19 2.81 16 15 F -0.02 -0.28 16.66 2.25 0.04 -0.24 16 16 F -0.21 -3.25 15.30 2.25 0.03 -3.22 16 17 F -0.25 -3.54 15.31 2.25 0.03 -3.51 16 18 F -0.18 -2.69 15.30 2.25 0.03 -2.65 16 19 F -0.13 -1.73 15.31 2.25 0.03 -1.70 16 20 C -0.08 -0.63 8.61 -39.61 -0.34 -0.97 16 21 C -0.08 -0.52 8.69 -39.40 -0.34 -0.86 16 22 C -0.10 -2.00 7.87 -25.49 -0.20 -2.20 16 23 C -0.10 -2.00 7.76 -25.96 -0.20 -2.20 16 24 H 0.07 1.27 7.94 -51.93 -0.41 0.86 16 25 H 0.07 1.19 7.93 -51.93 -0.41 0.78 16 26 H 0.40 2.43 8.85 -40.82 -0.36 2.07 16 27 H 0.42 0.38 8.84 -40.82 -0.36 0.02 16 28 H 0.18 -0.15 8.06 -52.49 -0.42 -0.57 16 29 H 0.18 0.73 7.39 -52.48 -0.39 0.34 16 30 H 0.18 1.33 7.39 -52.49 -0.39 0.95 16 31 H 0.19 1.57 6.23 -52.49 -0.33 1.24 16 32 H 0.07 1.22 7.95 -51.93 -0.41 0.81 16 33 H 0.08 1.63 7.93 -51.93 -0.41 1.21 16 34 H 0.08 1.57 7.95 -51.93 -0.41 1.16 16 35 H 0.07 1.22 7.93 -51.93 -0.41 0.81 16 LS Contribution 327.41 15.07 4.93 4.93 Total: -1.00 -43.99 327.41 -5.08 -49.06 By element: Atomic # 1 Polarization: 14.40 SS G_CDS: -4.72 Total: 9.68 kcal Atomic # 6 Polarization: 18.93 SS G_CDS: -4.35 Total: 14.59 kcal Atomic # 7 Polarization: -10.27 SS G_CDS: -0.46 Total: -10.73 kcal Atomic # 8 Polarization: -55.56 SS G_CDS: -0.66 Total: -56.22 kcal Atomic # 9 Polarization: -11.49 SS G_CDS: 0.18 Total: -11.32 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -43.99 -5.08 -49.06 kcal The number of atoms in the molecule is 35 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. REAL300013477303.mol2 36 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 406.127 kcal (2) G-P(sol) polarization free energy of solvation -43.988 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 362.139 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.077 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.064 kcal (6) G-S(sol) free energy of system = (1) + (5) 357.063 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.37 seconds