Wall clock time and date at job start Fri Jan 17 2020 01:37:19 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= -2 * 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 O 1.42906 * 109.46951 * 359.97438 * 4 2 1 6 6 C 1.42901 * 113.99869 * 180.02562 * 5 4 2 7 7 C 1.50700 * 109.47140 * 180.02562 * 6 5 4 8 8 O 1.21287 * 119.99530 * 0.02562 * 7 6 5 9 9 N 1.34768 * 120.00473 * 179.97438 * 7 6 5 10 10 S 1.65601 * 120.00387 * 179.97438 * 9 7 6 11 11 O 1.42094 * 106.39969 * 293.54204 * 10 9 7 12 12 O 1.42103 * 106.39961 * 66.46260 * 10 9 7 13 13 C 1.76201 * 107.22046 * 180.02562 * 10 9 7 14 14 C 1.38238 * 119.99765 * 270.27675 * 13 10 9 15 15 C 1.38240 * 119.99526 * 179.97438 * 14 13 10 16 16 C 1.38236 * 120.00221 * 359.97438 * 15 14 13 17 Xx 1.81000 * 119.99735 * 179.97438 * 16 15 14 18 17 F 9.93089 * 170.30276 * 359.97438 * 7 1 2 19 18 F 1.61003 * 89.99770 * 135.00031 * 17 16 15 20 19 F 1.61003 * 90.00067 * 314.99556 * 17 16 15 21 20 F 1.61007 * 89.99645 * 224.99538 * 17 16 15 22 21 F 1.61000 * 90.00353 * 44.99790 * 17 16 15 23 22 C 1.38230 * 119.99917 * 359.95293 * 16 15 14 24 23 C 1.38235 * 119.99941 * 90.00012 * 13 10 9 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09003 * 109.47075 * 300.00248 * 6 5 4 28 27 H 1.08993 * 109.47403 * 60.00523 * 6 5 4 29 28 H 1.07991 * 120.00361 * 359.97404 * 14 13 10 30 29 H 1.08000 * 119.99769 * 179.97438 * 15 14 13 31 30 H 1.08002 * 120.00078 * 180.02562 * 23 16 15 32 31 H 1.08000 * 120.00031 * 0.20692 * 24 13 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 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 8 1.0442 -2.3912 0.0118 6 6 1.6589 -3.6813 0.0186 7 6 0.5923 -4.7459 0.0235 8 8 -0.5789 -4.4308 0.0210 9 7 0.9398 -6.0480 0.0297 10 16 -0.2323 -7.2178 0.0358 11 8 -0.9004 -7.1099 1.2852 12 8 -0.9013 -7.1220 -1.2142 13 6 0.5875 -8.7775 0.0437 14 6 0.9141 -9.3927 -1.1503 15 6 1.5577 -10.6162 -1.1440 16 6 1.8752 -11.2240 0.0562 17 9 3.4645 -14.2522 0.0699 18 9 3.7211 -12.2927 1.2045 19 9 1.7133 -13.3596 -1.0757 20 9 1.7057 -13.3520 1.2012 21 9 3.7289 -12.3003 -1.0725 22 6 1.5499 -10.6080 1.2502 23 6 0.9091 -9.3832 1.2440 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 2.2791 -3.7929 -0.8709 27 1 2.2790 -3.7837 0.9090 28 1 0.6664 -8.9177 -2.0880 29 1 1.8125 -11.0970 -2.0769 30 1 1.7983 -11.0827 2.1880 31 1 0.6550 -8.9019 2.1768 RHF calculation, no. of doubly occupied orbitals= 66 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-2 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 REAL300018723300.mol2 32 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 01:37:19 Heat of formation + Delta-G solvation = 105.560693 kcal Electronic energy + Delta-G solvation = -31874.868340 eV Core-core repulsion = 25758.377446 eV Total energy + Delta-G solvation = -6116.490894 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 365.027 amu Computer time = 29.30 seconds Orbital eigenvalues (eV) -42.40855 -42.29022 -42.17979 -42.11738 -41.78570 -39.38734 -36.81537 -35.95323 -35.13383 -34.39164 -33.75518 -31.40757 -31.07720 -30.94247 -29.40349 -26.55055 -23.96839 -22.97429 -22.56752 -18.84702 -17.74740 -16.80503 -16.17283 -15.62238 -14.89122 -14.83247 -14.28139 -14.10462 -13.88612 -13.84389 -13.53485 -13.45329 -13.28026 -13.17911 -12.80285 -12.53962 -12.50515 -12.28953 -12.23960 -12.18391 -12.13508 -11.95936 -11.95629 -11.79058 -11.63406 -11.59823 -11.41745 -11.03460 -10.86530 -10.40488 -10.11432 -10.02501 -9.94449 -9.78558 -9.69884 -9.62027 -9.56159 -9.39804 -9.33404 -7.41371 -7.36891 -6.94225 -6.75879 -6.59102 -6.46589 -5.97031 -3.33791 -2.85466 -1.75277 0.52165 1.00119 2.23820 3.20824 4.18512 4.43444 4.75423 5.13002 5.15583 5.41921 5.45600 5.48649 5.73371 5.78237 5.83141 6.12725 6.38363 6.39207 6.53841 6.97382 7.20199 7.39428 7.44931 7.50920 7.87378 7.89474 9.24372 9.47337 10.71343 11.53694 12.04299 Molecular weight = 365.03amu Principal moments of inertia in cm(-1) A = 0.021907 B = 0.002071 C = 0.002000 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1277.817585 B =13513.569112 C =13998.346535 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.670 6.670 2 C 0.498 3.502 3 O -0.711 6.711 4 C -0.002 4.002 5 O -0.342 6.342 6 C 0.066 3.934 7 C 0.533 3.467 8 O -0.596 6.596 9 N -1.117 6.117 10 S 2.623 3.377 11 O -1.000 7.000 12 O -0.999 6.999 13 C -0.607 4.607 14 C 0.034 3.966 15 C -0.135 4.135 16 C 0.398 3.602 17 F -0.158 7.158 18 F -0.164 7.164 19 F -0.172 7.172 20 F -0.171 7.171 21 F -0.165 7.165 22 C -0.135 4.135 23 C 0.034 3.966 24 H 0.039 0.961 25 H 0.039 0.961 26 H 0.059 0.941 27 H 0.059 0.941 28 H 0.194 0.806 29 H 0.187 0.813 30 H 0.187 0.813 31 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.846 -35.397 0.176 36.053 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 -0.583 6.583 2 C 0.333 3.667 3 O -0.630 6.630 4 C -0.082 4.082 5 O -0.260 6.260 6 C -0.017 4.017 7 C 0.315 3.685 8 O -0.478 6.478 9 N -1.036 6.036 10 S 2.706 3.294 11 O -0.988 6.988 12 O -0.988 6.988 13 C -0.684 4.684 14 C 0.016 3.984 15 C -0.153 4.153 16 C 0.392 3.608 17 F -0.158 7.158 18 F -0.163 7.163 19 F -0.171 7.171 20 F -0.170 7.170 21 F -0.164 7.164 22 C -0.153 4.153 23 C 0.015 3.985 24 H 0.057 0.943 25 H 0.057 0.943 26 H 0.077 0.923 27 H 0.077 0.923 28 H 0.211 0.789 29 H 0.204 0.796 30 H 0.204 0.796 31 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 5.443 -35.011 0.175 35.432 hybrid contribution 1.480 -2.279 0.010 2.717 sum 6.923 -37.290 0.185 37.928 Atomic orbital electron populations 1.90638 1.17748 1.90193 1.59748 1.18039 0.86700 0.85297 0.76656 1.90600 1.74433 1.33179 1.64821 1.23875 0.94235 0.91911 0.98173 1.88244 1.31319 1.11432 1.94979 1.21905 0.94820 0.84664 1.00315 1.19994 0.88147 0.85881 0.74429 1.90653 1.20636 1.85288 1.51195 1.75666 1.47566 1.09524 1.70804 1.04862 0.74249 0.75935 0.74306 1.93404 1.74694 1.84953 1.45788 1.93407 1.74653 1.85096 1.45669 1.32326 1.12621 1.25942 0.97543 1.21429 0.89448 0.87404 1.00166 1.22085 1.00676 0.93967 0.98526 1.27456 0.90094 0.47879 0.95335 2.00000 1.31214 1.84565 1.99999 1.99921 1.56003 1.67322 1.93019 1.99920 1.30331 1.93934 1.92891 1.99920 1.29995 1.93923 1.93122 1.99921 1.56043 1.67386 1.93041 1.22083 1.00658 0.93826 0.98702 1.21430 0.89531 0.87417 1.00071 0.94257 0.94251 0.92325 0.92322 0.78947 0.79575 0.79580 0.78937 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 725. 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 -0.67 -33.97 17.40 -26.63 -0.46 -34.43 16 2 C 0.50 23.45 8.13 36.00 0.29 23.74 16 3 O -0.71 -33.99 18.00 -20.23 -0.36 -34.35 16 4 C 0.00 -0.09 6.50 36.00 0.23 0.14 16 5 O -0.34 -14.62 9.41 -64.72 -0.61 -15.23 16 6 C 0.07 2.47 6.50 36.01 0.23 2.70 16 7 C 0.53 21.33 7.89 -10.99 -0.09 21.24 16 8 O -0.60 -26.64 16.26 -15.22 -0.25 -26.89 16 9 N -1.12 -39.51 11.13 31.22 0.35 -39.16 16 10 S 2.62 85.15 4.87 -107.50 -0.52 84.62 16 11 O -1.00 -34.80 17.22 -57.53 -0.99 -35.79 16 12 O -1.00 -34.81 17.23 -57.56 -0.99 -35.80 16 13 C -0.61 -14.68 5.97 -39.58 -0.24 -14.91 16 14 C 0.03 0.70 9.52 -39.58 -0.38 0.33 16 15 C -0.13 -2.57 8.62 -39.58 -0.34 -2.92 16 16 C 0.40 8.22 4.82 -39.59 -0.19 8.03 16 17 F -0.16 -4.23 16.66 2.25 0.04 -4.19 16 18 F -0.16 -4.00 15.32 2.25 0.03 -3.97 16 19 F -0.17 -4.16 15.31 2.25 0.03 -4.12 16 20 F -0.17 -4.12 15.31 2.25 0.03 -4.09 16 21 F -0.17 -4.03 15.31 2.25 0.03 -4.00 16 22 C -0.13 -2.58 8.62 -39.58 -0.34 -2.92 16 23 C 0.03 0.70 9.52 -39.58 -0.38 0.32 16 24 H 0.04 1.48 8.14 -51.93 -0.42 1.05 16 25 H 0.04 1.48 8.14 -51.93 -0.42 1.06 16 26 H 0.06 2.01 8.14 -51.93 -0.42 1.58 16 27 H 0.06 2.01 8.14 -51.93 -0.42 1.58 16 28 H 0.19 3.76 7.62 -52.49 -0.40 3.36 16 29 H 0.19 3.12 7.40 -52.49 -0.39 2.73 16 30 H 0.19 3.11 7.40 -52.49 -0.39 2.73 16 31 H 0.19 3.76 7.61 -52.49 -0.40 3.36 16 LS Contribution 328.13 15.07 4.94 4.94 Total: -2.00 -96.04 328.13 -3.18 -99.22 By element: Atomic # 1 Polarization: 20.73 SS G_CDS: -3.27 Total: 17.46 kcal Atomic # 6 Polarization: 36.96 SS G_CDS: -1.19 Total: 35.77 kcal Atomic # 7 Polarization: -39.51 SS G_CDS: 0.35 Total: -39.16 kcal Atomic # 8 Polarization: -178.82 SS G_CDS: -3.67 Total: -182.49 kcal Atomic # 9 Polarization: -20.55 SS G_CDS: 0.18 Total: -20.37 kcal Atomic # 16 Polarization: 85.15 SS G_CDS: -0.52 Total: 84.62 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -96.04 -3.18 -99.22 kcal The number of atoms in the molecule is 31 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. REAL300018723300.mol2 32 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 204.783 kcal (2) G-P(sol) polarization free energy of solvation -96.043 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 108.740 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.179 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.222 kcal (6) G-S(sol) free energy of system = (1) + (5) 105.561 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.30 seconds