Wall clock time and date at job start Mon Jan 13 2020 22:03:47 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 H 1.09002 * 109.50193 * 19.99504 * 4 2 1 6 6 C 1.53049 * 109.49650 * 259.93662 * 4 2 1 7 7 C 1.53036 * 109.53690 * 178.68296 * 6 4 2 8 8 C 1.53185 * 109.31760 * 61.36376 * 7 6 4 9 9 N 1.46925 * 108.77456 * 305.36367 * 8 7 6 10 10 S 1.65608 * 120.63273 * 233.60989 * 9 8 7 11 11 O 1.42096 * 106.40001 * 203.53968 * 10 9 8 12 12 O 1.42096 * 106.39676 * 336.45879 * 10 9 8 13 13 C 1.76198 * 107.21724 * 89.99922 * 10 9 8 14 14 C 1.38236 * 119.99663 * 270.27455 * 13 10 9 15 15 C 1.38235 * 119.99906 * 180.02562 * 14 13 10 16 16 C 1.38243 * 120.00022 * 359.97438 * 15 14 13 17 Xx 1.80992 * 120.00279 * 179.97438 * 16 15 14 18 17 F 9.59173 * 73.97956 * 201.19172 * 2 1 3 19 18 F 1.60999 * 90.00203 * 135.00190 * 17 16 15 20 19 F 1.60999 * 90.00294 * 315.00270 * 17 16 15 21 20 F 1.60996 * 90.00199 * 225.00315 * 17 16 15 22 21 F 1.61006 * 89.99747 * 45.00376 * 17 16 15 23 22 C 1.38238 * 119.99888 * 359.96110 * 16 15 14 24 23 C 1.38236 * 119.99892 * 89.99906 * 13 10 9 25 24 C 1.46937 * 118.76624 * 53.58656 * 9 8 7 26 25 H 1.09000 * 109.45299 * 298.70095 * 6 4 2 27 26 H 1.08991 * 109.46026 * 58.65661 * 6 4 2 28 27 H 1.09000 * 109.49567 * 181.31400 * 7 6 4 29 28 H 1.09003 * 109.49688 * 301.40527 * 7 6 4 30 29 H 1.09004 * 109.59259 * 65.14704 * 8 7 6 31 30 H 1.09000 * 109.59135 * 185.57892 * 8 7 6 32 31 H 1.07999 * 120.00169 * 359.97438 * 14 13 10 33 32 H 1.08001 * 120.00578 * 179.97438 * 15 14 13 34 33 H 1.07995 * 120.00485 * 180.02562 * 23 16 15 35 34 H 1.07998 * 119.99891 * 0.20975 * 24 13 10 36 35 H 1.08992 * 109.58835 * 186.60423 * 25 9 8 37 36 H 1.09005 * 109.58608 * 66.17627 * 25 9 8 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 1 1.3186 -2.1046 -0.3414 6 6 2.4466 -1.6146 1.4281 7 6 3.1836 -2.9557 1.4414 8 6 4.4123 -2.8677 0.5309 9 7 3.9815 -2.4292 -0.8036 10 16 4.3829 -3.3056 -2.1502 11 8 4.3326 -2.4027 -3.2462 12 8 5.5430 -4.0529 -1.8114 13 6 3.0944 -4.4785 -2.4122 14 6 3.1660 -5.7270 -1.8231 15 6 2.1554 -6.6474 -2.0291 16 6 1.0729 -6.3191 -2.8238 17 9 -1.4279 -8.5958 -3.3327 18 9 -1.3488 -6.3759 -2.8380 19 9 0.8487 -8.6730 -3.3502 20 9 -0.2491 -7.1732 -4.6653 21 9 -0.2510 -7.8756 -1.5228 22 6 1.0007 -5.0701 -3.4118 23 6 2.0092 -4.1481 -3.2023 24 6 3.1874 -1.1985 -0.9213 25 1 3.1199 -0.8268 1.7660 26 1 1.5856 -1.6667 2.0944 27 1 3.5003 -3.1866 2.4585 28 1 2.5184 -3.7400 1.0801 29 1 5.1205 -2.1476 0.9411 30 1 4.8846 -3.8474 0.4587 31 1 4.0119 -5.9836 -1.2027 32 1 2.2114 -7.6230 -1.5693 33 1 0.1549 -4.8134 -4.0323 34 1 1.9528 -3.1723 -3.6616 35 1 2.8521 -1.0771 -1.9513 36 1 3.7952 -0.3421 -0.6294 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007710187.mol2 37 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 22:03:47 Heat of formation + Delta-G solvation = 167.525065 kcal Electronic energy + Delta-G solvation = -34185.515035 eV Core-core repulsion = 28384.344525 eV Total energy + Delta-G solvation = -5801.170510 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 37.90 seconds Orbital eigenvalues (eV) -44.69947 -44.47958 -43.95472 -43.85527 -43.63922 -41.19257 -40.38663 -38.64016 -38.42920 -37.16356 -34.86724 -33.44087 -33.16374 -32.90152 -32.01652 -25.61939 -25.04370 -24.71665 -24.49643 -21.95448 -20.42403 -19.88227 -19.33470 -18.59150 -17.67516 -16.79059 -16.62738 -16.52967 -16.36229 -16.11834 -15.71666 -15.52983 -15.51805 -15.40704 -15.33391 -14.96581 -14.95004 -14.75660 -14.54413 -14.39817 -14.35937 -14.12328 -14.11462 -13.91147 -13.82742 -13.66444 -13.50907 -13.43167 -13.34655 -13.28621 -13.08400 -13.05787 -12.64839 -12.59970 -12.33001 -12.19649 -11.94398 -11.82277 -11.52933 -11.30187 -11.20667 -11.00727 -10.33500 -10.23046 -10.15818 -9.38863 -5.36490 -4.94359 -3.35855 -1.42057 -0.92444 -0.69850 1.29369 1.73587 2.45323 2.46370 2.68807 2.76562 3.05261 3.32448 3.40103 3.60918 3.76715 3.88092 3.96782 3.97688 4.03840 4.19128 4.22090 4.35567 4.40905 4.42108 4.56985 4.67824 4.72062 4.83735 4.90765 5.04838 5.16235 5.23953 5.30209 5.46827 5.53609 8.08635 8.37906 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011617 B = 0.003940 C = 0.003460 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2409.775296 B = 7105.487433 C = 8089.720342 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.748 6.748 2 C 0.474 3.526 3 O -0.731 6.731 4 C -0.152 4.152 5 H 0.077 0.923 6 C -0.100 4.100 7 C -0.124 4.124 8 C 0.108 3.892 9 N -0.984 5.984 10 S 2.711 3.289 11 O -0.964 6.964 12 O -0.939 6.939 13 C -0.675 4.675 14 C 0.058 3.942 15 C -0.123 4.123 16 C 0.403 3.597 17 F -0.061 7.061 18 F -0.119 7.119 19 F -0.202 7.202 20 F -0.256 7.256 21 F -0.214 7.214 22 C -0.133 4.133 23 C 0.043 3.957 24 C 0.150 3.850 25 H 0.053 0.947 26 H 0.043 0.957 27 H 0.106 0.894 28 H 0.080 0.920 29 H 0.086 0.914 30 H 0.132 0.868 31 H 0.235 0.765 32 H 0.210 0.790 33 H 0.195 0.805 34 H 0.205 0.795 35 H 0.086 0.914 36 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.413 -16.606 -1.719 20.804 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 -0.667 6.667 2 C 0.313 3.687 3 O -0.649 6.649 4 C -0.175 4.175 5 H 0.095 0.905 6 C -0.138 4.138 7 C -0.162 4.162 8 C -0.016 4.016 9 N -0.823 5.823 10 S 2.798 3.202 11 O -0.955 6.955 12 O -0.930 6.930 13 C -0.758 4.758 14 C 0.041 3.959 15 C -0.140 4.140 16 C 0.398 3.602 17 F -0.061 7.061 18 F -0.118 7.118 19 F -0.201 7.201 20 F -0.254 7.254 21 F -0.213 7.213 22 C -0.151 4.151 23 C 0.025 3.975 24 C 0.024 3.976 25 H 0.071 0.929 26 H 0.062 0.938 27 H 0.124 0.876 28 H 0.099 0.901 29 H 0.104 0.896 30 H 0.150 0.850 31 H 0.252 0.748 32 H 0.227 0.773 33 H 0.212 0.788 34 H 0.222 0.778 35 H 0.104 0.896 36 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 12.983 -16.154 -2.229 20.844 hybrid contribution -2.542 -0.909 -0.269 2.713 sum 10.441 -17.063 -2.498 20.159 Atomic orbital electron populations 1.90604 1.20774 1.91663 1.63652 1.19234 0.85853 0.88755 0.74880 1.90588 1.74191 1.37329 1.62791 1.22270 0.97486 0.98862 0.98844 0.90468 1.21270 0.99554 0.99248 0.93727 1.21947 0.97010 0.95395 1.01862 1.21930 0.96649 1.03007 0.80001 1.57682 1.67780 1.34602 1.22234 1.01807 0.73427 0.72617 0.72360 1.93616 1.86656 1.62903 1.52285 1.93611 1.43258 1.72405 1.83697 1.32034 1.19401 1.15093 1.09241 1.21755 0.94785 0.86241 0.93151 1.22327 0.87345 1.05864 0.98509 1.27752 0.64771 0.67482 1.00229 1.99965 1.11295 1.95630 1.99186 1.99950 1.97637 1.94035 1.20166 1.99912 1.23881 1.96651 1.99658 1.99927 1.71201 1.97938 1.56379 1.99930 1.73310 1.69676 1.78354 1.22155 1.03221 0.87037 1.02698 1.21518 0.86000 0.98376 0.91652 1.21077 0.91147 0.85703 0.99660 0.92868 0.93839 0.87591 0.90111 0.89566 0.85002 0.74848 0.77336 0.78786 0.77825 0.89585 0.90957 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 811. 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 -0.75 -51.63 18.00 19.05 0.34 -51.29 16 2 C 0.47 28.53 6.99 71.23 0.50 29.03 16 3 O -0.73 -48.59 17.19 19.04 0.33 -48.27 16 4 C -0.15 -6.17 2.73 -11.46 -0.03 -6.20 16 5 H 0.08 2.89 8.14 -2.39 -0.02 2.87 16 6 C -0.10 -3.29 5.15 30.62 0.16 -3.13 16 7 C -0.12 -2.24 6.08 30.67 0.19 -2.05 16 8 C 0.11 1.65 6.38 86.36 0.55 2.21 16 9 N -0.98 -20.73 3.29 -513.06 -1.69 -22.42 16 10 S 2.71 47.49 5.69 -56.49 -0.32 47.16 16 11 O -0.96 -23.62 15.99 -128.00 -2.05 -25.66 16 12 O -0.94 -16.11 16.00 -128.00 -2.05 -18.16 16 13 C -0.68 -8.42 5.97 22.27 0.13 -8.29 16 14 C 0.06 0.42 9.52 22.27 0.21 0.63 16 15 C -0.12 -1.37 8.62 22.27 0.19 -1.17 16 16 C 0.40 7.64 4.82 22.27 0.11 7.75 16 17 F -0.06 -2.19 16.66 44.97 0.75 -1.44 16 18 F -0.12 -3.76 15.31 44.97 0.69 -3.08 16 19 F -0.20 -6.09 15.32 44.97 0.69 -5.40 16 20 F -0.26 -8.32 15.32 44.97 0.69 -7.63 16 21 F -0.21 -6.49 15.31 44.97 0.69 -5.80 16 22 C -0.13 -2.14 8.62 22.27 0.19 -1.95 16 23 C 0.04 0.59 9.52 22.27 0.21 0.80 16 24 C 0.15 4.91 5.47 86.36 0.47 5.38 16 25 H 0.05 1.86 8.14 -2.39 -0.02 1.84 16 26 H 0.04 1.56 8.14 -2.39 -0.02 1.54 16 27 H 0.11 1.35 8.14 -2.39 -0.02 1.33 16 28 H 0.08 1.22 8.14 -2.39 -0.02 1.20 16 29 H 0.09 1.31 8.14 -2.38 -0.02 1.29 16 30 H 0.13 0.93 7.13 -2.39 -0.02 0.91 16 31 H 0.24 -0.33 7.62 -2.91 -0.02 -0.36 16 32 H 0.21 1.59 7.40 -2.91 -0.02 1.57 16 33 H 0.20 2.94 7.40 -2.91 -0.02 2.92 16 34 H 0.21 2.36 7.62 -2.91 -0.02 2.33 16 35 H 0.09 2.77 7.12 -2.39 -0.02 2.75 16 36 H 0.07 2.68 7.71 -2.38 -0.02 2.66 16 Total: -1.00 -96.80 334.79 0.70 -96.10 By element: Atomic # 1 Polarization: 23.12 SS G_CDS: -0.26 Total: 22.87 kcal Atomic # 6 Polarization: 20.12 SS G_CDS: 2.88 Total: 23.01 kcal Atomic # 7 Polarization: -20.73 SS G_CDS: -1.69 Total: -22.42 kcal Atomic # 8 Polarization: -139.95 SS G_CDS: -3.43 Total: -143.37 kcal Atomic # 9 Polarization: -26.85 SS G_CDS: 3.50 Total: -23.35 kcal Atomic # 16 Polarization: 47.49 SS G_CDS: -0.32 Total: 47.16 kcal Total: -96.80 0.70 -96.10 kcal The number of atoms in the molecule is 36 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. REAL300007710187.mol2 37 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 263.628 kcal (2) G-P(sol) polarization free energy of solvation -96.798 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.830 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.695 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.103 kcal (6) G-S(sol) free energy of system = (1) + (5) 167.525 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.90 seconds