Wall clock time and date at job start Thu Jan 16 2020 19:40:19 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= -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 1.21922 * 1 3 3 O 1.21918 * 120.00031 * 2 1 4 4 C 1.50702 * 119.99617 * 179.72865 * 2 1 3 5 5 C 1.52996 * 109.47376 * 359.71783 * 4 2 1 6 6 H 1.09006 * 109.87145 * 52.12347 * 5 4 2 7 7 C 1.54323 * 109.88511 * 291.11207 * 5 4 2 8 8 C 1.55155 * 102.94080 * 218.38947 * 7 5 4 9 9 C 1.54910 * 101.58312 * 35.49851 * 8 7 5 10 10 N 1.47018 * 109.88329 * 173.13712 * 5 4 2 11 11 S 1.65600 * 125.82731 * 298.40975 * 10 5 4 12 12 O 1.42101 * 106.40002 * 18.44626 * 11 10 5 13 13 O 1.42097 * 106.40465 * 151.37163 * 11 10 5 14 14 C 1.76206 * 107.21466 * 264.91025 * 11 10 5 15 15 C 1.38234 * 120.00100 * 270.27321 * 14 11 10 16 16 C 1.38236 * 119.99887 * 180.02562 * 15 14 11 17 17 C 1.38236 * 119.99921 * 359.97438 * 16 15 14 18 Xx 1.80999 * 119.99903 * 179.97438 * 17 16 15 19 18 F 9.18425 * 118.48898 * 231.64657 * 5 1 2 20 19 F 1.60998 * 90.00277 * 134.99268 * 18 17 16 21 20 F 1.61011 * 89.99915 * 314.99293 * 18 17 16 22 21 F 1.60998 * 89.99967 * 224.99636 * 18 17 16 23 22 F 1.60999 * 90.00225 * 44.99171 * 18 17 16 24 23 C 1.38226 * 120.00215 * 359.94902 * 17 16 15 25 24 C 1.38239 * 120.00175 * 359.86412 * 24 17 16 26 25 H 1.09004 * 109.46933 * 119.72232 * 4 2 1 27 26 H 1.09005 * 109.47147 * 239.71844 * 4 2 1 28 27 H 1.09003 * 110.71989 * 336.75115 * 7 5 4 29 28 H 1.08998 * 110.72209 * 100.02106 * 7 5 4 30 29 H 1.09002 * 111.00468 * 153.57376 * 8 7 5 31 30 H 1.09001 * 111.00286 * 277.42160 * 8 7 5 32 31 H 1.09005 * 110.36377 * 81.83127 * 9 8 7 33 32 H 1.08998 * 110.36694 * 204.14889 * 9 8 7 34 33 H 1.07998 * 119.99886 * 359.97165 * 15 14 11 35 34 H 1.07995 * 119.99675 * 179.97438 * 16 15 14 36 35 H 1.08001 * 120.00424 * 180.02562 * 24 17 16 37 36 H 1.08001 * 120.00473 * 179.97438 * 25 24 17 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 1.0558 0.0000 4 6 1.9726 -1.3052 0.0062 5 6 0.9784 -2.4680 0.0188 6 1 0.2558 -2.3464 -0.7882 7 6 0.2458 -2.5175 1.3761 8 6 0.1326 -4.0396 1.6546 9 6 1.4660 -4.5636 1.0653 10 7 1.6961 -3.7412 -0.1403 11 16 2.6112 -4.1812 -1.4485 12 8 2.9189 -2.9812 -2.1447 13 8 3.6039 -5.0739 -0.9618 14 6 1.5746 -5.1243 -2.5166 15 6 1.4916 -6.4958 -2.3653 16 6 0.6788 -7.2357 -3.2037 17 6 -0.0515 -6.6039 -4.1928 18 9 -2.0634 -8.4344 -6.2661 19 9 -2.2916 -6.4888 -5.1079 20 9 0.0610 -8.6568 -5.4740 21 9 -0.5556 -6.7517 -6.5576 22 9 -1.6750 -8.3940 -4.0243 23 6 0.0302 -5.2323 -4.3431 24 6 0.8401 -4.4919 -3.5023 25 1 2.5956 -1.3693 -0.8860 26 1 2.6031 -1.3566 0.8939 27 1 0.8351 -2.0266 2.1506 28 1 -0.7428 -2.0652 1.2975 29 1 0.0738 -4.2378 2.7248 30 1 -0.7215 -4.4700 1.1317 31 1 2.2769 -4.4257 1.7806 32 1 1.3734 -5.6151 0.7936 33 1 2.0625 -6.9894 -1.5928 34 1 0.6143 -8.3072 -3.0857 35 1 -0.5407 -4.7386 -5.1156 36 1 0.9043 -3.4202 -3.6199 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017179638.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:40:19 Heat of formation + Delta-G solvation = 215.176192 kcal Electronic energy + Delta-G solvation = -33808.240662 eV Core-core repulsion = 28009.136460 eV Total energy + Delta-G solvation = -5799.104202 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 29.51 seconds Orbital eigenvalues (eV) -43.78324 -41.21232 -40.71406 -40.52753 -40.19864 -40.17662 -40.11734 -40.09849 -38.93864 -38.89253 -37.50868 -33.97111 -32.60695 -32.57069 -32.27501 -28.42177 -24.31166 -24.16243 -23.78188 -23.02162 -22.45781 -20.67658 -19.69427 -19.56593 -19.13944 -18.80293 -18.67044 -17.41206 -16.68307 -16.32852 -16.22854 -15.86652 -15.66661 -15.51374 -15.02205 -14.91578 -14.54147 -14.19551 -14.11178 -13.87613 -13.62218 -13.59164 -13.52140 -13.12800 -12.88033 -12.70957 -12.48752 -12.21871 -11.89888 -11.75345 -11.70888 -11.37766 -10.99445 -10.95454 -10.93369 -10.61835 -10.60899 -10.45554 -10.26718 -10.18694 -9.83141 -9.70991 -9.40945 -9.37601 -9.34937 -8.29984 -6.00902 -2.80077 -1.51438 -1.05251 -0.62236 -0.26753 -0.19463 0.70872 1.24234 1.77654 2.02587 2.20946 2.48772 2.80713 3.16509 3.27526 3.29798 3.41506 3.52242 3.60664 3.78070 3.85655 4.00359 4.09863 4.14927 4.27897 4.29896 4.33958 4.43967 4.45517 4.56524 4.58863 4.74213 4.82293 5.13442 5.25574 5.29131 5.40683 5.43485 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014628 B = 0.003264 C = 0.003149 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1913.706920 B = 8576.200178 C = 8890.155702 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.188 6.188 2 C 0.534 3.466 3 O -0.209 6.209 4 C 0.001 3.999 5 C 0.099 3.901 6 H 0.172 0.828 7 C -0.138 4.138 8 C -0.137 4.137 9 C 0.071 3.929 10 N -0.864 5.864 11 S 2.741 3.259 12 O -0.914 6.914 13 O -0.913 6.913 14 C -0.712 4.712 15 C 0.042 3.958 16 C -0.185 4.185 17 C 0.482 3.518 18 F -0.349 7.349 19 F -0.575 7.575 20 F -0.582 7.582 21 F -0.586 7.586 22 F -0.571 7.571 23 C -0.184 4.184 24 C 0.046 3.954 25 H 0.220 0.780 26 H 0.249 0.751 27 H 0.148 0.852 28 H 0.120 0.880 29 H 0.124 0.876 30 H 0.070 0.930 31 H 0.161 0.839 32 H 0.112 0.888 33 H 0.222 0.778 34 H 0.127 0.873 35 H 0.131 0.869 36 H 0.235 0.765 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.054 45.804 51.163 73.447 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 -0.080 6.080 2 C 0.346 3.654 3 O -0.105 6.105 4 C -0.046 4.046 5 C -0.010 4.010 6 H 0.189 0.811 7 C -0.176 4.176 8 C -0.175 4.175 9 C -0.050 4.050 10 N -0.714 5.714 11 S 2.827 3.173 12 O -0.904 6.904 13 O -0.903 6.903 14 C -0.792 4.792 15 C 0.024 3.976 16 C -0.204 4.204 17 C 0.472 3.528 18 F -0.349 7.349 19 F -0.572 7.572 20 F -0.580 7.580 21 F -0.583 7.583 22 F -0.568 7.568 23 C -0.203 4.203 24 C 0.028 3.972 25 H 0.236 0.764 26 H 0.265 0.735 27 H 0.166 0.834 28 H 0.138 0.862 29 H 0.142 0.858 30 H 0.089 0.911 31 H 0.178 0.822 32 H 0.130 0.870 33 H 0.238 0.762 34 H 0.144 0.856 35 H 0.148 0.852 36 H 0.251 0.749 Dipole moment (debyes) X Y Z Total from point charges 26.595 46.622 50.886 73.961 hybrid contribution -2.481 -2.269 -2.745 4.341 sum 24.114 44.353 48.140 69.758 Atomic orbital electron populations 1.91465 1.10328 1.39907 1.66276 1.22589 0.87247 0.84445 0.71104 1.91547 1.59858 0.93471 1.65602 1.29122 1.01594 0.54760 1.19075 1.23819 0.91769 0.77688 1.07717 0.81138 1.23411 1.04027 0.98627 0.91508 1.23010 0.95672 0.94305 1.04549 1.23641 1.01402 0.95835 0.84074 1.60506 1.60385 1.19030 1.31477 1.01508 0.71427 0.73256 0.71144 1.93585 1.80616 1.44262 1.71941 1.93717 1.51751 1.65927 1.78892 1.31463 1.22487 1.06579 1.18634 1.21291 0.90050 0.91710 0.94560 1.21834 0.98861 1.04113 0.95577 1.25690 0.73567 0.80396 0.73190 2.00000 1.94925 1.55314 1.84698 1.99877 1.91240 1.67069 1.99043 1.99880 1.84365 1.81977 1.91747 1.99880 1.98687 1.72586 1.87188 1.99877 1.95916 1.86009 1.74989 1.21890 1.04109 0.89699 1.04568 1.21384 0.86499 1.01935 0.87335 0.76401 0.73452 0.83425 0.86175 0.85762 0.91138 0.82181 0.87015 0.76157 0.85560 0.85167 0.74874 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 631. 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 -0.19 3.70 15.81 19.05 0.30 4.00 16 2 C 0.53 -13.27 7.84 71.24 0.56 -12.71 16 3 O -0.21 4.00 18.00 19.06 0.34 4.34 16 4 C 0.00 -0.04 5.30 29.85 0.16 0.12 16 5 C 0.10 -2.25 2.68 45.34 0.12 -2.13 16 6 H 0.17 -4.02 7.86 -2.38 -0.02 -4.04 16 7 C -0.14 3.41 5.56 31.78 0.18 3.59 16 8 C -0.14 2.34 7.08 31.99 0.23 2.57 16 9 C 0.07 -1.18 7.05 86.79 0.61 -0.57 16 10 N -0.86 12.91 3.41 -483.51 -1.65 11.27 16 11 S 2.74 -5.07 5.87 -56.49 -0.33 -5.40 16 12 O -0.91 3.84 14.42 -128.00 -1.85 1.99 16 13 O -0.91 -3.18 16.95 -128.00 -2.17 -5.34 16 14 C -0.71 -12.96 5.97 22.27 0.13 -12.83 16 15 C 0.04 1.22 9.52 22.27 0.21 1.44 16 16 C -0.18 -10.57 8.62 22.27 0.19 -10.38 16 17 C 0.48 35.91 4.82 22.27 0.11 36.02 16 18 F -0.35 -42.88 16.66 44.97 0.75 -42.13 16 19 F -0.58 -62.90 15.31 44.97 0.69 -62.22 16 20 F -0.58 -65.30 15.32 44.97 0.69 -64.61 16 21 F -0.59 -65.45 15.32 44.97 0.69 -64.76 16 22 F -0.57 -62.70 15.31 44.97 0.69 -62.01 16 23 C -0.18 -10.19 8.62 22.27 0.19 -10.00 16 24 C 0.05 1.22 9.52 22.27 0.21 1.43 16 25 H 0.22 -6.49 5.59 -2.38 -0.01 -6.50 16 26 H 0.25 -10.49 7.98 -2.38 -0.02 -10.51 16 27 H 0.15 -4.96 7.74 -2.39 -0.02 -4.97 16 28 H 0.12 -2.79 7.77 -2.39 -0.02 -2.81 16 29 H 0.12 -2.41 8.14 -2.39 -0.02 -2.43 16 30 H 0.07 -0.67 8.14 -2.39 -0.02 -0.69 16 31 H 0.16 -3.92 8.14 -2.38 -0.02 -3.94 16 32 H 0.11 -1.36 8.14 -2.39 -0.02 -1.38 16 33 H 0.22 3.36 7.62 -2.91 -0.02 3.34 16 34 H 0.13 8.33 7.40 -2.91 -0.02 8.31 16 35 H 0.13 8.27 7.40 -2.91 -0.02 8.25 16 36 H 0.23 2.10 7.61 -2.91 -0.02 2.07 16 Total: -1.00 -304.41 334.50 0.80 -303.61 By element: Atomic # 1 Polarization: -15.04 SS G_CDS: -0.25 Total: -15.29 kcal Atomic # 6 Polarization: -6.35 SS G_CDS: 2.90 Total: -3.45 kcal Atomic # 7 Polarization: 12.91 SS G_CDS: -1.65 Total: 11.27 kcal Atomic # 8 Polarization: 8.36 SS G_CDS: -3.37 Total: 4.99 kcal Atomic # 9 Polarization: -299.22 SS G_CDS: 3.50 Total: -295.72 kcal Atomic # 16 Polarization: -5.07 SS G_CDS: -0.33 Total: -5.40 kcal Total: -304.41 0.80 -303.61 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. REAL300017179638.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 518.784 kcal (2) G-P(sol) polarization free energy of solvation -304.408 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.376 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.800 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -303.608 kcal (6) G-S(sol) free energy of system = (1) + (5) 215.176 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.52 seconds