Wall clock time and date at job start Mon Jan 13 2020 19:54:44 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 1.21913 * 1 3 3 O 1.21924 * 120.00459 * 2 1 4 4 C 1.50706 * 120.00096 * 179.72695 * 2 1 3 5 5 C 1.53007 * 109.46741 * 0.02562 * 4 2 1 6 6 H 1.08996 * 109.47602 * 54.99639 * 5 4 2 7 7 N 1.46503 * 109.46764 * 294.99716 * 5 4 2 8 8 S 1.65595 * 120.00011 * 126.12992 * 7 5 4 9 9 O 1.42100 * 106.40537 * 180.02562 * 8 7 5 10 10 O 1.42102 * 106.40053 * 312.98266 * 8 7 5 11 11 C 1.76205 * 107.21814 * 66.51715 * 8 7 5 12 12 C 1.38208 * 120.00186 * 264.32633 * 11 8 7 13 13 C 1.38250 * 120.00181 * 180.02562 * 12 11 8 14 14 C 1.38213 * 120.00077 * 359.97438 * 13 12 11 15 15 C 1.38258 * 120.00100 * 359.97438 * 14 13 12 16 Xx 1.80997 * 120.00154 * 179.97438 * 15 14 13 17 16 F 9.51581 * 92.12579 * 162.51954 * 4 1 2 18 17 F 1.60990 * 90.00069 * 315.00198 * 16 15 14 19 18 F 1.61003 * 89.99692 * 135.00158 * 16 15 14 20 19 F 1.61000 * 89.99864 * 45.00479 * 16 15 14 21 20 F 1.60998 * 89.99897 * 225.00038 * 16 15 14 22 21 C 1.38213 * 119.99460 * 359.81351 * 15 14 13 23 22 C 1.53002 * 109.46918 * 175.00176 * 5 4 2 24 23 C 1.52998 * 117.50043 * 117.00394 * 23 5 4 25 24 C 1.53005 * 117.49703 * 185.62844 * 23 5 4 26 25 H 1.08996 * 109.47036 * 119.99623 * 4 2 1 27 26 H 1.08996 * 109.47621 * 240.00286 * 4 2 1 28 27 H 0.97005 * 120.00117 * 306.12399 * 7 5 4 29 28 H 1.08005 * 119.99716 * 359.97438 * 12 11 8 30 29 H 1.08002 * 120.00244 * 179.97438 * 13 12 11 31 30 H 1.08002 * 119.99974 * 179.97438 * 14 13 12 32 31 H 1.08002 * 119.99882 * 180.02562 * 22 15 14 33 32 H 1.09002 * 115.54946 * 331.29279 * 23 5 4 34 33 H 1.08995 * 117.50008 * 214.97286 * 24 23 5 35 34 H 1.09002 * 117.49775 * 0.02562 * 24 23 5 36 35 H 1.08997 * 117.49507 * 0.02562 * 25 23 5 37 36 H 1.08997 * 117.49428 * 145.01919 * 25 23 5 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 0.9783 -2.4680 0.0111 6 1 0.2945 -2.3650 -0.8313 7 7 0.2169 -2.4541 1.2627 8 16 -1.4386 -2.4508 1.2247 9 8 -1.8711 -2.4360 2.5782 10 8 -1.8161 -1.4618 0.2766 11 6 -1.9482 -3.9999 0.5572 12 6 -2.2351 -4.1110 -0.7901 13 6 -2.6354 -5.3263 -1.3137 14 6 -2.7482 -6.4303 -0.4898 15 6 -2.4601 -6.3194 0.8579 16 9 -2.7376 -9.0506 2.8996 17 9 -4.0223 -8.1271 1.2576 18 9 -1.1944 -7.4027 2.6164 19 9 -1.8498 -8.6636 0.8374 20 9 -3.3669 -6.8662 3.0366 21 6 -2.0557 -5.1055 1.3804 22 6 1.7392 -3.7901 -0.1083 23 6 1.6371 -4.7720 1.0606 24 6 0.9133 -5.0698 -0.2542 25 1 2.5993 -1.3671 -0.8835 26 1 2.5993 -1.3587 0.8964 27 1 0.6825 -2.4470 2.1136 28 1 -2.1474 -3.2483 -1.4339 29 1 -2.8601 -5.4131 -2.3665 30 1 -3.0613 -7.3796 -0.8987 31 1 -1.8302 -5.0189 2.4331 32 1 2.6881 -3.7398 -0.6424 33 1 2.5189 -5.3680 1.2957 34 1 1.0275 -4.4764 1.9145 35 1 -0.1720 -4.9697 -0.2656 36 1 1.3191 -5.8615 -0.8839 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008156879.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 19:54:44 Heat of formation + Delta-G solvation = 239.368360 kcal Electronic energy + Delta-G solvation = -35167.908432 eV Core-core repulsion = 29369.853280 eV Total energy + Delta-G solvation = -5798.055151 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 13.43 seconds Orbital eigenvalues (eV) -43.98412 -41.58338 -40.82861 -40.20836 -40.13347 -40.04118 -39.94415 -39.86023 -39.09784 -38.61916 -37.27404 -35.73744 -32.86538 -32.67431 -31.88287 -27.05501 -24.52969 -23.65226 -23.45431 -22.81443 -21.92340 -21.11427 -19.53406 -19.30392 -19.15894 -18.86549 -18.48024 -17.62416 -17.42891 -16.94145 -16.69288 -15.89266 -15.39094 -15.28651 -15.11201 -14.46262 -14.32866 -13.94040 -13.79492 -13.77231 -13.70788 -13.48868 -13.33044 -13.31734 -12.94474 -12.46143 -12.24598 -12.07079 -12.02505 -11.48840 -11.39929 -11.26858 -11.13352 -10.95195 -10.85928 -10.71581 -10.64703 -10.43305 -10.26804 -10.02292 -9.94096 -9.63005 -9.60229 -9.22628 -8.60395 -8.49106 -5.78443 -2.77194 -1.15229 -0.91164 -0.60821 -0.43443 -0.00822 0.63636 1.41463 2.00806 2.10213 2.34786 2.58729 2.91206 3.03989 3.35003 3.44876 3.50554 3.57064 3.67471 3.77782 3.81969 3.87200 3.94229 3.99552 4.12928 4.16457 4.22408 4.29388 4.50111 4.59541 4.91217 4.97696 5.03065 5.17915 5.24252 5.39656 5.47247 5.56167 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.017030 B = 0.004074 C = 0.003894 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1643.808552 B = 6871.147852 C = 7188.357995 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.143 6.143 2 C 0.518 3.482 3 O -0.147 6.147 4 C 0.059 3.941 5 C 0.115 3.885 6 H 0.185 0.815 7 N -1.081 6.081 8 S 2.728 3.272 9 O -0.981 6.981 10 O -0.898 6.898 11 C -0.664 4.664 12 C -0.021 4.021 13 C -0.075 4.075 14 C -0.110 4.110 15 C 0.405 3.595 16 F -0.287 7.287 17 F -0.618 7.618 18 F -0.562 7.562 19 F -0.584 7.584 20 F -0.606 7.606 21 C -0.050 4.050 22 C -0.070 4.070 23 C -0.203 4.203 24 C -0.217 4.217 25 H 0.298 0.702 26 H 0.263 0.737 27 H 0.451 0.549 28 H 0.249 0.751 29 H 0.223 0.777 30 H 0.117 0.883 31 H 0.121 0.879 32 H 0.217 0.783 33 H 0.105 0.895 34 H 0.080 0.920 35 H 0.080 0.920 36 H 0.102 0.898 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 35.135 53.856 -25.426 69.148 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 -0.040 6.040 2 C 0.326 3.674 3 O -0.047 6.047 4 C 0.021 3.979 5 C 0.007 3.993 6 H 0.202 0.798 7 N -0.851 5.851 8 S 2.810 3.190 9 O -0.971 6.971 10 O -0.887 6.887 11 C -0.744 4.744 12 C -0.039 4.039 13 C -0.093 4.093 14 C -0.129 4.129 15 C 0.394 3.606 16 F -0.287 7.287 17 F -0.616 7.616 18 F -0.560 7.560 19 F -0.581 7.581 20 F -0.601 7.601 21 C -0.070 4.070 22 C -0.088 4.088 23 C -0.240 4.240 24 C -0.254 4.254 25 H 0.313 0.687 26 H 0.279 0.721 27 H 0.293 0.707 28 H 0.265 0.735 29 H 0.239 0.761 30 H 0.135 0.865 31 H 0.139 0.861 32 H 0.234 0.766 33 H 0.123 0.877 34 H 0.099 0.901 35 H 0.098 0.902 36 H 0.121 0.879 Dipole moment (debyes) X Y Z Total from point charges 34.162 54.992 -25.307 69.510 hybrid contribution -1.237 -3.793 2.365 4.638 sum 32.925 51.199 -22.942 65.052 Atomic orbital electron populations 1.91811 1.09111 1.37318 1.65740 1.23778 0.87606 0.84873 0.71095 1.91574 1.57335 0.89327 1.66475 1.28548 0.93651 0.53273 1.22405 1.22596 0.97361 0.90460 0.88925 0.79815 1.56378 1.26120 1.85729 1.16858 1.01605 0.73105 0.71416 0.72845 1.93679 1.79940 1.86290 1.37180 1.93667 1.80768 1.51435 1.62855 1.31646 1.20399 1.17940 1.04401 1.21956 0.90855 0.99580 0.91499 1.21997 0.98180 0.87724 1.01407 1.22202 0.97526 1.03422 0.89755 1.25028 0.97782 0.61427 0.76349 1.99918 1.92769 1.82870 1.53132 1.99897 1.91793 1.95117 1.74774 1.99888 1.65573 1.96703 1.93833 1.99874 1.92975 1.93904 1.71364 1.99884 1.91730 1.95345 1.73159 1.20829 0.96289 0.88028 1.01829 1.22933 1.02859 0.81334 1.01670 1.23245 1.03797 1.03829 0.93154 1.23604 1.00399 0.99317 1.02101 0.68695 0.72101 0.70716 0.73450 0.76069 0.86511 0.86143 0.76640 0.87706 0.90115 0.90166 0.87947 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 263. 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 -0.14 2.47 13.05 26.25 0.34 2.81 16 2 C 0.52 -15.07 7.92 71.24 0.56 -14.50 16 3 O -0.15 3.82 18.00 19.04 0.34 4.17 16 4 C 0.06 -2.32 5.41 29.85 0.16 -2.15 16 5 C 0.12 -2.36 2.27 44.99 0.10 -2.26 16 6 H 0.18 -4.66 7.34 -2.39 -0.02 -4.68 16 7 N -1.08 6.13 3.28 -169.37 -0.56 5.57 16 8 S 2.73 35.56 5.55 -56.49 -0.31 35.25 16 9 O -0.98 -28.34 17.44 -128.00 -2.23 -30.57 16 10 O -0.90 -4.81 13.47 -118.75 -1.60 -6.41 16 11 C -0.66 -19.37 4.24 22.27 0.09 -19.27 16 12 C -0.02 -0.40 8.22 22.27 0.18 -0.21 16 13 C -0.08 -2.22 9.84 22.27 0.22 -2.00 16 14 C -0.11 -6.43 8.62 22.27 0.19 -6.23 16 15 C 0.40 30.29 4.82 22.27 0.11 30.40 16 16 F -0.29 -34.67 16.67 44.97 0.75 -33.92 16 17 F -0.62 -70.38 15.32 44.97 0.69 -69.69 16 18 F -0.56 -59.69 15.30 44.97 0.69 -59.00 16 19 F -0.58 -63.73 15.31 44.97 0.69 -63.04 16 20 F -0.61 -68.47 15.32 44.97 0.69 -67.79 16 21 C -0.05 -2.85 7.45 22.27 0.17 -2.68 16 22 C -0.07 0.87 5.74 -10.79 -0.06 0.81 16 23 C -0.20 -2.03 9.81 30.60 0.30 -1.73 16 24 C -0.22 -2.76 10.23 30.60 0.31 -2.45 16 25 H 0.30 -15.85 8.14 -2.39 -0.02 -15.87 16 26 H 0.26 -12.33 8.14 -2.39 -0.02 -12.35 16 27 H 0.45 -4.48 8.34 -96.74 -0.81 -5.29 16 28 H 0.25 -0.19 7.50 -2.91 -0.02 -0.21 16 29 H 0.22 3.34 8.06 -2.91 -0.02 3.32 16 30 H 0.12 7.92 7.40 -2.91 -0.02 7.90 16 31 H 0.12 7.95 7.10 -2.91 -0.02 7.93 16 32 H 0.22 -5.75 8.07 -2.39 -0.02 -5.77 16 33 H 0.10 1.21 8.14 -2.39 -0.02 1.19 16 34 H 0.08 1.30 6.57 -2.39 -0.02 1.28 16 35 H 0.08 1.64 3.12 -2.39 -0.01 1.63 16 36 H 0.10 1.61 8.14 -2.39 -0.02 1.59 16 Total: -1.00 -325.05 329.34 0.80 -324.25 By element: Atomic # 1 Polarization: -18.30 SS G_CDS: -1.03 Total: -19.33 kcal Atomic # 6 Polarization: -24.64 SS G_CDS: 2.34 Total: -22.30 kcal Atomic # 7 Polarization: 6.13 SS G_CDS: -0.56 Total: 5.57 kcal Atomic # 8 Polarization: -26.85 SS G_CDS: -3.15 Total: -30.00 kcal Atomic # 9 Polarization: -296.94 SS G_CDS: 3.50 Total: -293.44 kcal Atomic # 16 Polarization: 35.56 SS G_CDS: -0.31 Total: 35.25 kcal Total: -325.05 0.80 -324.25 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. REAL300008156879.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 563.617 kcal (2) G-P(sol) polarization free energy of solvation -325.047 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 238.570 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.798 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -324.249 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.368 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.43 seconds