Wall clock time and date at job start Mon Jan 13 2020 22:42:44 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 1.21923 * 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 1.09010 * 109.86658 * 304.29670 * 4 2 1 6 6 O 1.43741 * 109.88156 * 183.29442 * 4 2 1 7 7 C 1.44379 * 106.97462 * 214.05899 * 6 4 2 8 8 C 1.54998 * 103.49044 * 40.05878 * 7 6 4 9 9 C 1.54103 * 109.88307 * 65.30259 * 4 2 1 10 10 H 1.08998 * 110.66015 * 240.08781 * 9 4 2 11 11 N 1.46503 * 110.57234 * 2.78050 * 9 4 2 12 12 S 1.65602 * 119.99875 * 211.08599 * 11 9 4 13 13 O 1.42097 * 106.40176 * 178.54196 * 12 11 9 14 14 O 1.42106 * 106.39987 * 311.45802 * 12 11 9 15 15 C 1.76196 * 107.21892 * 64.99745 * 12 11 9 16 16 C 1.38230 * 120.00325 * 270.27536 * 15 12 11 17 17 C 1.38237 * 120.00324 * 180.02562 * 16 15 12 18 18 C 1.38238 * 119.99824 * 359.97114 * 17 16 15 19 Xx 1.80995 * 119.99966 * 179.97438 * 18 17 16 20 19 F 9.03514 * 41.04024 * 168.61633 * 2 1 3 21 20 F 1.60999 * 89.99799 * 135.00275 * 19 18 17 22 21 F 1.60999 * 90.00201 * 315.00275 * 19 18 17 23 22 F 1.60994 * 90.00002 * 225.00342 * 19 18 17 24 23 F 1.60994 * 89.99998 * 45.00342 * 19 18 17 25 24 C 1.38237 * 119.99844 * 359.96438 * 18 17 16 26 25 C 1.38234 * 120.00289 * 359.85294 * 25 18 17 27 26 H 1.09004 * 110.62153 * 158.56087 * 7 6 4 28 27 H 1.09001 * 110.62119 * 281.55439 * 7 6 4 29 28 H 1.08997 * 110.90873 * 81.17544 * 8 7 6 30 29 H 1.08999 * 110.90444 * 204.77548 * 8 7 6 31 30 H 0.96996 * 120.00021 * 31.08127 * 11 9 4 32 31 H 1.08008 * 120.00025 * 359.97417 * 16 15 12 33 32 H 1.07996 * 120.00100 * 179.97438 * 17 16 15 34 33 H 1.07999 * 119.99573 * 180.02562 * 25 18 17 35 34 H 1.07990 * 120.00444 * 180.02562 * 26 25 18 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 1.6578 -1.9107 0.8560 6 8 3.3859 -1.0531 0.0826 7 6 4.0404 -2.0866 -0.6842 8 6 3.1225 -2.2548 -1.9217 9 6 1.7106 -2.0678 -1.3069 10 1 1.2513 -3.0354 -1.1044 11 7 0.8624 -1.2762 -2.2016 12 16 -0.1765 -2.0353 -3.2441 13 8 -0.8704 -1.0077 -3.9381 14 8 0.5797 -3.0432 -3.9012 15 6 -1.3779 -2.8735 -2.2650 16 6 -1.1522 -4.1752 -1.8585 17 6 -2.0950 -4.8330 -1.0908 18 6 -3.2634 -4.1887 -0.7292 19 9 -5.5955 -5.8157 1.1709 20 9 -4.6571 -3.7426 1.2012 21 9 -4.3393 -6.3577 -0.6504 22 9 -5.6645 -4.5068 -0.6923 23 9 -3.3319 -5.5935 1.2431 24 6 -3.4885 -2.8865 -1.1346 25 6 -2.5440 -2.2274 -1.8991 26 1 5.0377 -1.7669 -0.9866 27 1 4.0901 -3.0143 -0.1141 28 1 3.3288 -1.4862 -2.6665 29 1 3.2290 -3.2504 -2.3525 30 1 0.9094 -0.3076 -2.1832 31 1 -0.2395 -4.6787 -2.1414 32 1 -1.9188 -5.8502 -0.7736 33 1 -4.4012 -2.3830 -0.8517 34 1 -2.7197 -1.2100 -2.2155 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 REAL300007907231.mol2 35 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 22:42:44 Heat of formation + Delta-G solvation = 170.818143 kcal Electronic energy + Delta-G solvation = -34530.912734 eV Core-core repulsion = 28566.740449 eV Total energy + Delta-G solvation = -5964.172285 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 17.24 seconds Orbital eigenvalues (eV) -44.07618 -41.73309 -41.14963 -40.65734 -40.28513 -40.16556 -40.01548 -39.88295 -38.87180 -38.58281 -37.19980 -37.05394 -32.58405 -32.51949 -32.16949 -31.61006 -25.78644 -24.08398 -23.95108 -23.78341 -22.75479 -21.41582 -20.11758 -19.88411 -19.11594 -18.99865 -18.49498 -18.02444 -17.75988 -16.93428 -16.53282 -16.42025 -16.20542 -15.80286 -15.57961 -14.87568 -14.73142 -14.51127 -14.19090 -13.88334 -13.62497 -13.42226 -13.40358 -13.32229 -13.15524 -12.98762 -12.68808 -12.59531 -11.83705 -11.82572 -11.69127 -11.40824 -11.27125 -11.05002 -10.88424 -10.76244 -10.54658 -10.38281 -10.24188 -10.13032 -9.74676 -9.63822 -9.39275 -9.33246 -9.21595 -8.23973 -5.73078 -2.74607 -1.16617 -0.91053 -0.52614 -0.31631 -0.12364 0.24693 0.93819 1.39834 1.68931 2.11821 2.42979 2.62880 2.85686 2.95765 3.13732 3.35818 3.47069 3.56448 3.62579 3.72834 3.78776 3.96159 4.00225 4.16561 4.35482 4.44224 4.55809 4.60684 4.63216 4.69077 4.84815 5.06145 5.27265 5.37053 5.51289 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.013288 B = 0.003721 C = 0.003503 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2106.670066 B = 7523.905826 C = 7990.590884 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.259 6.259 2 C 0.523 3.477 3 O -0.210 6.210 4 C 0.189 3.811 5 H 0.376 0.624 6 O -0.172 6.172 7 C 0.019 3.981 8 C -0.170 4.170 9 C 0.073 3.927 10 H 0.223 0.777 11 N -1.097 6.097 12 S 2.756 3.244 13 O -0.958 6.958 14 O -0.923 6.923 15 C -0.712 4.712 16 C 0.046 3.954 17 C -0.175 4.175 18 C 0.480 3.520 19 F -0.353 7.353 20 F -0.587 7.587 21 F -0.570 7.570 22 F -0.613 7.613 23 F -0.542 7.542 24 C -0.184 4.184 25 C 0.042 3.958 26 H 0.172 0.828 27 H 0.200 0.800 28 H 0.124 0.876 29 H 0.165 0.835 30 H 0.435 0.565 31 H 0.243 0.757 32 H 0.138 0.862 33 H 0.117 0.883 34 H 0.204 0.796 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 61.537 28.081 -11.848 68.671 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 -0.156 6.156 2 C 0.329 3.671 3 O -0.114 6.114 4 C 0.113 3.887 5 H 0.387 0.613 6 O -0.073 6.073 7 C -0.053 4.053 8 C -0.209 4.209 9 C -0.034 4.034 10 H 0.239 0.761 11 N -0.863 5.863 12 S 2.838 3.162 13 O -0.948 6.948 14 O -0.913 6.913 15 C -0.792 4.792 16 C 0.028 3.972 17 C -0.194 4.194 18 C 0.470 3.530 19 F -0.353 7.353 20 F -0.584 7.584 21 F -0.568 7.568 22 F -0.610 7.610 23 F -0.540 7.540 24 C -0.203 4.203 25 C 0.024 3.976 26 H 0.189 0.811 27 H 0.217 0.783 28 H 0.142 0.858 29 H 0.182 0.818 30 H 0.275 0.725 31 H 0.259 0.741 32 H 0.155 0.845 33 H 0.135 0.865 34 H 0.221 0.779 Dipole moment (debyes) X Y Z Total from point charges 61.457 28.540 -12.612 68.925 hybrid contribution -3.216 -0.613 1.887 3.779 sum 58.242 27.927 -10.725 65.476 Atomic orbital electron populations 1.91664 1.08677 1.53704 1.61533 1.22524 0.87819 0.83238 0.73531 1.91494 1.57848 0.95285 1.66756 1.30705 0.83397 0.65519 1.09056 0.61267 1.89205 1.15548 1.42698 1.59876 1.26136 0.98880 0.89438 0.90813 1.24601 0.86058 1.11631 0.98588 1.24131 0.96973 0.96806 0.85442 0.76138 1.56052 1.54768 1.19313 1.56203 1.00847 0.71489 0.72469 0.71347 1.93645 1.73957 1.57830 1.69319 1.93653 1.69181 1.59454 1.69007 1.31645 1.16607 1.07771 1.23167 1.21467 0.97510 0.90851 0.87348 1.21888 0.91158 1.03985 1.02338 1.25680 0.69075 0.82846 0.75396 1.99999 1.71523 1.64019 1.99752 1.99881 1.96443 1.66625 1.95430 1.99878 1.84556 1.79490 1.92868 1.99885 1.85492 1.80692 1.94946 1.99871 1.67722 1.90424 1.95944 1.21773 1.03802 0.92490 1.02246 1.21102 0.88047 1.00473 0.88016 0.81062 0.78340 0.85760 0.81754 0.72519 0.74055 0.84455 0.86477 0.77948 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 383. 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 -0.26 1.52 17.05 19.05 0.32 1.84 16 2 C 0.52 -8.53 5.61 71.23 0.40 -8.13 16 3 O -0.21 2.65 17.42 25.07 0.44 3.09 16 4 C 0.19 -5.39 3.91 30.22 0.12 -5.27 16 5 H 0.38 -14.78 8.14 -2.38 -0.02 -14.80 16 6 O -0.17 5.25 10.74 -130.33 -1.40 3.86 16 7 C 0.02 -0.65 7.72 72.67 0.56 -0.08 16 8 C -0.17 4.96 6.88 32.01 0.22 5.18 16 9 C 0.07 -1.74 3.55 46.09 0.16 -1.57 16 10 H 0.22 -6.23 7.35 -2.39 -0.02 -6.24 16 11 N -1.10 14.01 4.54 -164.81 -0.75 13.26 16 12 S 2.76 8.50 5.67 -56.49 -0.32 8.18 16 13 O -0.96 -11.48 17.28 -128.00 -2.21 -13.69 16 14 O -0.92 -3.19 17.05 -128.00 -2.18 -5.37 16 15 C -0.71 -12.85 5.85 22.27 0.13 -12.72 16 16 C 0.05 1.03 8.93 22.27 0.20 1.22 16 17 C -0.17 -8.85 8.62 22.27 0.19 -8.66 16 18 C 0.48 34.48 4.82 22.27 0.11 34.59 16 19 F -0.35 -42.68 16.66 44.97 0.75 -41.93 16 20 F -0.59 -63.44 15.31 44.97 0.69 -62.75 16 21 F -0.57 -62.16 15.32 44.97 0.69 -61.48 16 22 F -0.61 -69.02 15.32 44.97 0.69 -68.33 16 23 F -0.54 -56.24 15.31 44.97 0.69 -55.55 16 24 C -0.18 -10.49 8.62 22.27 0.19 -10.30 16 25 C 0.04 1.28 9.52 22.27 0.21 1.50 16 26 H 0.17 -6.12 8.14 -2.39 -0.02 -6.14 16 27 H 0.20 -8.08 8.14 -2.39 -0.02 -8.10 16 28 H 0.12 -3.44 8.07 -2.39 -0.02 -3.46 16 29 H 0.16 -4.93 8.14 -2.39 -0.02 -4.95 16 30 H 0.43 -6.90 6.91 -96.75 -0.67 -7.57 16 31 H 0.24 1.01 7.62 -2.91 -0.02 0.99 16 32 H 0.14 7.88 7.40 -2.91 -0.02 7.85 16 33 H 0.12 7.90 7.40 -2.91 -0.02 7.87 16 34 H 0.20 4.09 7.61 -2.92 -0.02 4.07 16 Total: -1.00 -312.63 326.64 -0.97 -313.60 By element: Atomic # 1 Polarization: -29.60 SS G_CDS: -0.87 Total: -30.47 kcal Atomic # 6 Polarization: -6.74 SS G_CDS: 2.50 Total: -4.25 kcal Atomic # 7 Polarization: 14.01 SS G_CDS: -0.75 Total: 13.26 kcal Atomic # 8 Polarization: -5.24 SS G_CDS: -5.03 Total: -10.28 kcal Atomic # 9 Polarization: -293.55 SS G_CDS: 3.50 Total: -290.04 kcal Atomic # 16 Polarization: 8.50 SS G_CDS: -0.32 Total: 8.18 kcal Total: -312.63 -0.97 -313.60 kcal The number of atoms in the molecule is 34 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. REAL300007907231.mol2 35 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 484.421 kcal (2) G-P(sol) polarization free energy of solvation -312.631 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 171.790 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.972 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -313.603 kcal (6) G-S(sol) free energy of system = (1) + (5) 170.818 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.24 seconds