Wall clock time and date at job start Mon Jan 13 2020 19:30:26 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 C 2 2 C 1.53007 * 1 3 3 C 1.53002 * 109.47091 * 2 1 4 4 C 1.52995 * 109.46976 * 120.00162 * 2 1 3 5 5 C 1.53000 * 109.47049 * 174.78944 * 4 2 1 6 6 C 1.50701 * 109.47155 * 184.99868 * 5 4 2 7 7 O 1.21918 * 119.99947 * 0.02562 * 6 5 4 8 8 O 1.21927 * 119.99656 * 179.97438 * 6 5 4 9 9 N 1.46497 * 109.47197 * 294.78938 * 4 2 1 10 10 S 1.65594 * 120.00252 * 100.40421 * 9 4 2 11 11 O 1.42101 * 106.40570 * 177.65307 * 10 9 4 12 12 O 1.42104 * 106.40126 * 310.56769 * 10 9 4 13 13 C 1.76203 * 107.22034 * 64.11127 * 10 9 4 14 14 C 1.38234 * 119.99819 * 270.27630 * 13 10 9 15 15 C 1.38230 * 119.99607 * 180.02562 * 14 13 10 16 16 C 1.38228 * 120.00506 * 359.97150 * 15 14 13 17 Xx 1.81003 * 120.00363 * 179.97438 * 16 15 14 18 17 F 9.91445 * 92.88718 * 140.06972 * 2 1 3 19 18 F 1.61001 * 89.99924 * 135.00253 * 17 16 15 20 19 F 1.61001 * 90.00075 * 315.00253 * 17 16 15 21 20 F 1.61002 * 90.00081 * 225.00290 * 17 16 15 22 21 F 1.60995 * 89.99713 * 45.00471 * 17 16 15 23 22 C 1.38235 * 119.99703 * 359.96415 * 16 15 14 24 23 C 1.38234 * 119.99561 * 90.00100 * 13 10 9 25 24 H 1.09001 * 109.47114 * 67.34020 * 1 2 3 26 25 H 1.09005 * 109.46836 * 187.33184 * 1 2 3 27 26 H 1.08994 * 109.46919 * 307.33280 * 1 2 3 28 27 H 1.09001 * 109.47016 * 240.00050 * 2 1 3 29 28 H 1.08998 * 109.46608 * 59.99628 * 3 2 1 30 29 H 1.08999 * 109.47204 * 179.97438 * 3 2 1 31 30 H 1.09003 * 109.47075 * 300.00491 * 3 2 1 32 31 H 1.08996 * 109.47734 * 54.78959 * 4 2 1 33 32 H 1.09005 * 109.47106 * 304.99984 * 5 4 2 34 33 H 1.09000 * 109.47203 * 64.99709 * 5 4 2 35 34 H 0.97005 * 119.99865 * 280.40201 * 9 4 2 36 35 H 1.08004 * 120.00177 * 359.97438 * 14 13 10 37 36 H 1.08005 * 119.99613 * 179.97438 * 15 14 13 38 37 H 1.08004 * 120.00223 * 180.02562 * 23 16 15 39 38 H 1.07997 * 120.00319 * 0.20933 * 24 13 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 6 3.5644 -0.8357 1.1854 6 6 4.0561 -1.6523 2.3527 7 8 3.2610 -2.1014 3.1605 8 8 5.2490 -1.8644 2.4888 9 7 1.6568 0.0379 2.4421 10 16 0.3484 -0.4355 3.3399 11 8 0.2744 0.4573 4.4430 12 8 -0.7196 -0.6274 2.4224 13 6 0.7213 -2.0226 4.0085 14 6 0.3965 -3.1645 3.3004 15 6 0.6886 -4.4095 3.8252 16 6 1.3058 -4.5127 5.0577 17 9 2.0295 -7.5930 6.3556 18 9 3.1544 -5.6247 6.1597 19 9 0.2207 -6.6613 5.3307 20 9 1.1173 -5.6733 7.1757 21 9 2.2578 -6.6126 4.3147 22 6 1.6317 -3.3707 5.7652 23 6 1.3436 -2.1254 5.2386 24 1 -0.3633 0.3959 -0.9483 25 1 -0.3633 -1.0193 0.1312 26 1 -0.3633 0.6232 0.8171 27 1 1.8934 -0.5138 -0.8900 28 1 1.6766 1.9563 0.8900 29 1 3.1301 1.4425 0.0005 30 1 1.6766 1.9564 -0.8900 31 1 1.6025 -1.7184 1.2971 32 1 3.8536 -1.3225 0.2540 33 1 4.0056 0.1601 1.2271 34 1 2.1695 0.8179 2.7060 35 1 -0.0861 -3.0839 2.3376 36 1 0.4345 -5.3017 3.2722 37 1 2.1144 -3.4512 6.7280 38 1 1.5983 -1.2332 5.7912 RHF calculation, no. of doubly occupied orbitals= 67 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 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 REAL300008114680.mol2 39 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 19:30:26 Heat of formation + Delta-G solvation = 193.359499 kcal Electronic energy + Delta-G solvation = -35752.303230 eV Core-core repulsion = 29924.941506 eV Total energy + Delta-G solvation = -5827.361724 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 26.71 seconds Orbital eigenvalues (eV) -42.74175 -42.62745 -42.44445 -42.37306 -42.08715 -39.78005 -38.46419 -37.24340 -36.40063 -35.87916 -32.62373 -32.10783 -31.82733 -31.49738 -29.22788 -26.96009 -23.67633 -23.41612 -23.18568 -20.00178 -19.49573 -18.29440 -17.94619 -17.40425 -16.30400 -15.61474 -15.44237 -15.32825 -14.83973 -14.62227 -14.24688 -14.17434 -13.99249 -13.74550 -13.52962 -13.49131 -13.11328 -12.92840 -12.89510 -12.81918 -12.70698 -12.49172 -12.46319 -12.45591 -12.35131 -12.31933 -12.14508 -12.09473 -12.06055 -11.91897 -11.81525 -11.61292 -11.39193 -11.18221 -10.99276 -10.79895 -10.70101 -10.53862 -10.24240 -10.23256 -10.00935 -9.71255 -9.63115 -9.21709 -7.78472 -7.69844 -7.22758 -3.63504 -3.14698 -2.07708 0.05355 0.51566 0.67954 2.71769 3.06652 3.76336 3.86126 3.99777 4.17432 4.63308 4.79796 4.96968 4.98609 5.06708 5.14471 5.16677 5.30274 5.32677 5.39997 5.52690 5.62145 5.76900 5.85048 5.89594 5.97500 6.02337 6.13299 6.19585 6.23861 6.44263 6.52681 6.64202 6.74911 6.84662 7.22045 10.38234 10.75071 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014359 B = 0.004141 C = 0.003763 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1949.517121 B = 6759.887585 C = 7438.297715 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C -0.115 4.115 3 C -0.146 4.146 4 C 0.183 3.817 5 C -0.197 4.197 6 C 0.495 3.505 7 O -0.697 6.697 8 O -0.699 6.699 9 N -1.077 6.077 10 S 2.703 3.297 11 O -0.963 6.963 12 O -0.947 6.947 13 C -0.623 4.623 14 C 0.042 3.958 15 C -0.131 4.131 16 C 0.423 3.577 17 F -0.156 7.156 18 F -0.140 7.140 19 F -0.189 7.189 20 F -0.188 7.188 21 F -0.152 7.152 22 C -0.123 4.123 23 C 0.071 3.929 24 H 0.044 0.956 25 H 0.062 0.938 26 H 0.064 0.936 27 H 0.077 0.923 28 H 0.054 0.946 29 H 0.057 0.943 30 H 0.049 0.951 31 H 0.082 0.918 32 H 0.069 0.931 33 H 0.067 0.933 34 H 0.417 0.583 35 H 0.181 0.819 36 H 0.183 0.817 37 H 0.183 0.817 38 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.722 6.798 -3.369 13.135 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 C -0.204 4.204 2 C -0.135 4.135 3 C -0.203 4.203 4 C 0.077 3.923 5 C -0.238 4.238 6 C 0.331 3.669 7 O -0.614 6.614 8 O -0.615 6.615 9 N -0.837 5.837 10 S 2.789 3.211 11 O -0.953 6.953 12 O -0.937 6.937 13 C -0.706 4.706 14 C 0.023 3.977 15 C -0.149 4.149 16 C 0.417 3.583 17 F -0.156 7.156 18 F -0.139 7.139 19 F -0.188 7.188 20 F -0.186 7.186 21 F -0.150 7.150 22 C -0.141 4.141 23 C 0.052 3.948 24 H 0.063 0.937 25 H 0.081 0.919 26 H 0.083 0.917 27 H 0.095 0.905 28 H 0.073 0.927 29 H 0.076 0.924 30 H 0.068 0.932 31 H 0.100 0.900 32 H 0.088 0.912 33 H 0.086 0.914 34 H 0.252 0.748 35 H 0.198 0.802 36 H 0.200 0.800 37 H 0.200 0.800 38 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges -11.452 6.875 -2.974 13.684 hybrid contribution 1.334 -1.561 0.372 2.087 sum -10.118 5.314 -2.602 11.721 Atomic orbital electron populations 1.22014 0.94148 1.03065 1.01163 1.21671 0.96562 0.97048 0.98234 1.21823 1.01249 0.95943 1.01277 1.20596 0.96734 0.93075 0.81942 1.23082 0.93221 1.03048 1.04466 1.18147 0.86203 0.79246 0.83346 1.90508 1.60794 1.60968 1.49133 1.90684 1.22021 1.68103 1.80671 1.55048 1.50554 1.39840 1.38255 1.01794 0.73580 0.72691 0.73059 1.93587 1.86564 1.61785 1.53374 1.93652 1.51882 1.85961 1.62221 1.31419 1.10170 1.23680 1.05288 1.20925 0.92851 0.85616 0.98299 1.21763 1.00393 1.00545 0.92187 1.27173 0.99995 0.43250 0.87843 1.99999 1.38110 1.98000 1.79483 1.99924 1.34566 1.87474 1.91919 1.99919 1.23012 1.97281 1.98562 1.99919 1.52268 1.94152 1.72262 1.99923 1.63790 1.95964 1.55364 1.21809 1.02556 0.85014 1.04735 1.20832 0.88315 0.93409 0.92222 0.93709 0.91913 0.91717 0.90489 0.92699 0.92360 0.93172 0.89991 0.91237 0.91405 0.74775 0.80153 0.80010 0.79984 0.80173 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 519. 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 C -0.15 -1.70 7.53 37.16 0.28 -1.42 16 2 C -0.11 -1.38 2.74 -90.62 -0.25 -1.63 16 3 C -0.15 -1.61 8.69 37.16 0.32 -1.29 16 4 C 0.18 2.69 1.55 -67.93 -0.11 2.58 16 5 C -0.20 -3.70 5.05 -27.88 -0.14 -3.84 16 6 C 0.49 12.73 7.92 36.01 0.29 13.02 16 7 O -0.70 -16.86 12.40 -20.22 -0.25 -17.12 16 8 O -0.70 -22.11 18.00 -20.23 -0.36 -22.47 16 9 N -1.08 -14.74 3.49 -4.90 -0.02 -14.76 16 10 S 2.70 35.55 5.54 -107.50 -0.60 34.96 16 11 O -0.96 -14.17 17.28 -57.17 -0.99 -15.16 16 12 O -0.95 -12.43 12.88 -57.17 -0.74 -13.17 16 13 C -0.62 -8.49 3.75 -39.58 -0.15 -8.64 16 14 C 0.04 0.52 8.60 -39.59 -0.34 0.18 16 15 C -0.13 -1.81 8.62 -39.59 -0.34 -2.15 16 16 C 0.42 6.99 4.82 -39.59 -0.19 6.80 16 17 F -0.16 -3.67 16.66 2.25 0.04 -3.63 16 18 F -0.14 -3.12 15.31 2.25 0.03 -3.08 16 19 F -0.19 -3.77 15.32 2.25 0.03 -3.73 16 20 F -0.19 -3.78 15.32 2.25 0.03 -3.74 16 21 F -0.15 -3.30 15.31 2.25 0.03 -3.27 16 22 C -0.12 -1.81 8.62 -39.58 -0.34 -2.15 16 23 C 0.07 0.97 8.34 -39.58 -0.33 0.64 16 24 H 0.04 0.46 8.14 -51.93 -0.42 0.04 16 25 H 0.06 0.72 7.50 -51.93 -0.39 0.33 16 26 H 0.06 0.79 6.11 -51.93 -0.32 0.47 16 27 H 0.08 0.88 8.14 -51.93 -0.42 0.46 16 28 H 0.05 0.58 7.18 -51.93 -0.37 0.20 16 29 H 0.06 0.67 6.68 -51.93 -0.35 0.32 16 30 H 0.05 0.49 8.14 -51.93 -0.42 0.07 16 31 H 0.08 1.19 6.98 -51.93 -0.36 0.83 16 32 H 0.07 1.27 8.14 -51.93 -0.42 0.85 16 33 H 0.07 1.21 6.82 -51.93 -0.35 0.85 16 34 H 0.42 5.25 8.39 -34.47 -0.29 4.96 16 35 H 0.18 1.62 7.62 -52.48 -0.40 1.22 16 36 H 0.18 2.16 7.40 -52.48 -0.39 1.77 16 37 H 0.18 2.39 7.40 -52.48 -0.39 2.01 16 38 H 0.18 2.03 7.62 -52.49 -0.40 1.63 16 LS Contribution 335.98 15.07 5.06 5.06 Total: -1.00 -37.29 335.98 -4.71 -42.00 By element: Atomic # 1 Polarization: 21.72 SS G_CDS: -5.70 Total: 16.02 kcal Atomic # 6 Polarization: 3.39 SS G_CDS: -1.30 Total: 2.09 kcal Atomic # 7 Polarization: -14.74 SS G_CDS: -0.02 Total: -14.76 kcal Atomic # 8 Polarization: -65.58 SS G_CDS: -2.34 Total: -67.92 kcal Atomic # 9 Polarization: -17.63 SS G_CDS: 0.18 Total: -17.45 kcal Atomic # 16 Polarization: 35.55 SS G_CDS: -0.60 Total: 34.96 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -37.29 -4.71 -42.00 kcal The number of atoms in the molecule is 38 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. REAL300008114680.mol2 39 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 235.364 kcal (2) G-P(sol) polarization free energy of solvation -37.293 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 198.071 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.712 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.005 kcal (6) G-S(sol) free energy of system = (1) + (5) 193.359 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.71 seconds