Wall clock time and date at job start Mon Jan 13 2020 20:26:48 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 C 1.53035 * 109.49902 * 30.15745 * 4 2 1 6 6 C 1.53041 * 109.54175 * 181.32121 * 5 4 2 7 7 C 1.53190 * 109.30996 * 298.63358 * 6 5 4 8 8 N 1.46930 * 108.77575 * 54.63556 * 7 6 5 9 9 S 1.65601 * 120.63028 * 126.40641 * 8 7 6 10 10 O 1.42099 * 106.40175 * 203.54161 * 9 8 7 11 11 O 1.42093 * 106.40498 * 336.46445 * 9 8 7 12 12 C 1.76206 * 107.21513 * 90.00559 * 9 8 7 13 13 C 1.38242 * 119.99895 * 270.27148 * 12 9 8 14 14 C 1.38222 * 120.00021 * 179.97438 * 13 12 9 15 15 C 1.38240 * 120.00046 * 359.97438 * 14 13 12 16 Xx 1.81009 * 119.99861 * 179.97438 * 15 14 13 17 16 F 9.04690 * 117.91015 * 316.40658 * 7 1 2 18 17 F 1.60997 * 89.99788 * 134.99792 * 16 15 14 19 18 F 1.60999 * 89.99939 * 314.99575 * 16 15 14 20 19 F 1.60999 * 89.99819 * 224.99736 * 16 15 14 21 20 F 1.61005 * 89.99964 * 44.99923 * 16 15 14 22 21 C 1.38227 * 120.00121 * 359.95496 * 15 14 13 23 22 C 1.38228 * 120.00113 * 89.99915 * 12 9 8 24 23 C 1.46924 * 118.73699 * 306.39165 * 8 7 6 25 24 H 1.09002 * 109.49836 * 270.06416 * 4 2 1 26 25 H 1.09008 * 109.46339 * 301.34052 * 5 4 2 27 26 H 1.09008 * 109.45978 * 61.29725 * 5 4 2 28 27 H 1.09000 * 109.49593 * 58.58581 * 6 5 4 29 28 H 1.08998 * 109.49738 * 178.68428 * 6 5 4 30 29 H 1.09004 * 109.58889 * 174.41844 * 7 6 5 31 30 H 1.08997 * 109.59430 * 294.84953 * 7 6 5 32 31 H 1.08004 * 119.99548 * 359.97438 * 13 12 9 33 32 H 1.08004 * 120.00096 * 179.97438 * 14 13 12 34 33 H 1.08002 * 120.00117 * 180.02562 * 22 15 14 35 34 H 1.08004 * 120.00197 * 0.20626 * 23 12 9 36 35 H 1.08993 * 109.58603 * 293.81860 * 24 8 7 37 36 H 1.09003 * 109.58657 * 173.39096 * 24 8 7 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 6 1.1481 -2.3745 -0.7136 6 6 1.8978 -3.7082 -0.6792 7 6 3.2356 -3.5563 -1.4099 8 7 3.9741 -2.4335 -0.8160 9 16 5.5238 -2.6378 -0.2692 10 8 5.7455 -1.6205 0.6978 11 8 5.6707 -4.0228 0.0122 12 6 6.6029 -2.2867 -1.6172 13 6 6.9859 -3.2986 -2.4777 14 6 7.8320 -3.0230 -3.5354 15 6 8.2948 -1.7355 -3.7330 16 9 10.3912 -1.0546 -6.3480 17 9 8.5417 -0.0600 -5.4651 18 9 10.2651 -2.6898 -4.7704 19 9 10.3401 -0.5030 -4.1408 20 9 8.4666 -2.2468 -6.0948 21 6 7.9108 -0.7234 -2.8735 22 6 7.0621 -0.9983 -1.8175 23 6 3.3115 -1.1259 -0.7167 24 1 2.1538 -1.6158 1.0351 25 1 0.1849 -2.4865 -0.2157 26 1 0.9885 -2.0741 -1.7492 27 1 2.0794 -3.9969 0.3561 28 1 1.2994 -4.4748 -1.1715 29 1 3.8163 -4.4726 -1.3034 30 1 3.0546 -3.3567 -2.4660 31 1 6.6240 -4.3044 -2.3234 32 1 8.1316 -3.8137 -4.2074 33 1 8.2720 0.2826 -3.0282 34 1 6.7620 -0.2075 -1.1459 35 1 3.1366 -0.7281 -1.7163 36 1 3.9421 -0.4385 -0.1528 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 REAL300007579104.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 20:26:48 Heat of formation + Delta-G solvation = 164.709900 kcal Electronic energy + Delta-G solvation = -33609.555559 eV Core-core repulsion = 27808.262974 eV Total energy + Delta-G solvation = -5801.292585 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 31.95 seconds Orbital eigenvalues (eV) -44.43266 -44.28643 -44.23910 -44.14505 -43.61537 -41.19880 -40.36521 -38.63349 -38.39041 -37.14818 -34.93149 -33.37474 -33.16300 -32.88330 -31.95869 -25.51586 -25.05404 -24.69746 -24.47726 -21.93878 -20.53461 -19.86207 -19.16113 -18.66631 -17.67001 -16.80885 -16.64746 -16.51709 -16.31247 -16.07360 -15.79520 -15.54046 -15.49288 -15.39357 -15.16641 -14.80541 -14.78733 -14.65256 -14.46137 -14.35575 -14.23207 -14.20835 -14.16153 -14.07366 -13.95526 -13.82085 -13.74095 -13.66270 -13.41067 -13.31961 -13.14742 -13.04629 -12.57193 -12.36115 -12.35304 -12.00241 -11.88572 -11.68815 -11.50411 -11.44601 -11.28897 -11.02325 -10.29081 -10.20159 -10.10746 -9.41381 -5.31053 -4.84585 -3.43475 -1.43760 -0.93960 -0.69377 1.29587 1.77759 2.45983 2.47934 2.69296 2.76264 3.09160 3.32724 3.41338 3.61823 3.76553 3.89288 4.00637 4.04392 4.10596 4.23359 4.26124 4.28893 4.40807 4.43113 4.60338 4.68029 4.74369 4.84857 4.88023 5.07848 5.17875 5.29382 5.42499 5.52191 5.56570 8.08696 8.38896 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.015257 B = 0.003102 C = 0.002926 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1834.833729 B = 9024.893134 C = 9566.396117 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.737 6.737 2 C 0.473 3.527 3 O -0.734 6.734 4 C -0.156 4.156 5 C -0.093 4.093 6 C -0.125 4.125 7 C 0.105 3.895 8 N -0.988 5.988 9 S 2.707 3.293 10 O -0.967 6.967 11 O -0.943 6.943 12 C -0.670 4.670 13 C 0.062 3.938 14 C -0.120 4.120 15 C 0.382 3.618 16 F -0.207 7.207 17 F -0.162 7.162 18 F -0.158 7.158 19 F -0.164 7.164 20 F -0.155 7.155 21 C -0.128 4.128 22 C 0.048 3.952 23 C 0.152 3.848 24 H 0.070 0.930 25 H 0.044 0.956 26 H 0.054 0.946 27 H 0.064 0.936 28 H 0.106 0.894 29 H 0.129 0.871 30 H 0.097 0.903 31 H 0.234 0.766 32 H 0.211 0.789 33 H 0.198 0.802 34 H 0.208 0.792 35 H 0.074 0.926 36 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.966 -15.698 -4.860 21.566 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 -0.656 6.656 2 C 0.312 3.688 3 O -0.652 6.652 4 C -0.178 4.178 5 C -0.131 4.131 6 C -0.164 4.164 7 C -0.018 4.018 8 N -0.828 5.828 9 S 2.796 3.204 10 O -0.957 6.957 11 O -0.933 6.933 12 C -0.754 4.754 13 C 0.044 3.956 14 C -0.138 4.138 15 C 0.377 3.623 16 F -0.207 7.207 17 F -0.160 7.160 18 F -0.156 7.156 19 F -0.162 7.162 20 F -0.154 7.154 21 C -0.146 4.146 22 C 0.030 3.970 23 C 0.027 3.973 24 H 0.089 0.911 25 H 0.063 0.937 26 H 0.073 0.927 27 H 0.083 0.917 28 H 0.124 0.876 29 H 0.146 0.854 30 H 0.115 0.885 31 H 0.250 0.750 32 H 0.227 0.773 33 H 0.215 0.785 34 H 0.224 0.776 35 H 0.092 0.908 36 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 14.026 -15.604 -4.030 21.365 hybrid contribution 0.897 1.169 -1.610 2.183 sum 14.924 -14.436 -5.640 21.516 Atomic orbital electron populations 1.90581 1.20276 1.91445 1.63254 1.19201 0.86117 0.88464 0.75020 1.90583 1.74242 1.37243 1.63148 1.22206 0.97135 0.98074 1.00415 1.21211 0.97820 0.94519 0.99510 1.21918 0.96462 0.96099 1.01935 1.21963 0.93214 0.88191 0.98439 1.57644 1.28868 1.17940 1.78330 1.01763 0.71987 0.73357 0.73309 1.93627 1.85114 1.60415 1.56553 1.93601 1.85771 1.31420 1.82527 1.31911 1.19236 1.01445 1.22803 1.21748 0.87761 1.01563 0.84531 1.22286 0.97136 0.94231 1.00155 1.28069 0.78138 0.94643 0.61454 2.00000 1.99982 1.27783 1.92902 1.99921 1.91987 1.32368 1.91737 1.99919 1.98182 1.18287 1.99242 1.99921 1.97519 1.46959 1.71826 1.99919 1.89145 1.33560 1.92743 1.22100 0.98330 1.03084 0.91068 1.21544 0.87729 0.96833 0.90928 1.21030 0.92966 0.82423 1.00924 0.91140 0.93735 0.92720 0.91711 0.87600 0.85358 0.88456 0.74974 0.77286 0.78496 0.77577 0.90790 0.89271 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 668. 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 -0.74 -50.56 17.05 19.05 0.32 -50.24 16 2 C 0.47 28.93 7.55 71.23 0.54 29.47 16 3 O -0.73 -49.06 17.20 19.04 0.33 -48.74 16 4 C -0.16 -6.71 2.80 -11.47 -0.03 -6.74 16 5 C -0.09 -3.24 4.79 30.62 0.15 -3.09 16 6 C -0.13 -2.67 6.08 30.67 0.19 -2.49 16 7 C 0.11 1.60 6.48 86.36 0.56 2.16 16 8 N -0.99 -20.61 3.29 -513.08 -1.69 -22.29 16 9 S 2.71 46.93 5.73 -56.49 -0.32 46.60 16 10 O -0.97 -24.70 15.87 -128.00 -2.03 -26.73 16 11 O -0.94 -16.46 15.88 -128.00 -2.03 -18.49 16 12 C -0.67 -6.59 5.97 22.27 0.13 -6.46 16 13 C 0.06 0.27 9.52 22.27 0.21 0.48 16 14 C -0.12 -0.91 8.62 22.27 0.19 -0.72 16 15 C 0.38 5.75 4.82 22.27 0.11 5.86 16 16 F -0.21 -7.76 16.66 44.97 0.75 -7.01 16 17 F -0.16 -4.78 15.31 44.97 0.69 -4.10 16 18 F -0.16 -4.26 15.31 44.97 0.69 -3.57 16 19 F -0.16 -4.73 15.31 44.97 0.69 -4.04 16 20 F -0.16 -4.25 15.32 44.97 0.69 -3.56 16 21 C -0.13 -1.50 8.62 22.27 0.19 -1.31 16 22 C 0.05 0.48 9.52 22.27 0.21 0.69 16 23 C 0.15 4.96 5.26 86.36 0.45 5.41 16 24 H 0.07 3.00 8.14 -2.39 -0.02 2.98 16 25 H 0.04 1.77 7.81 -2.38 -0.02 1.75 16 26 H 0.05 1.91 8.14 -2.38 -0.02 1.89 16 27 H 0.06 1.42 8.14 -2.39 -0.02 1.40 16 28 H 0.11 1.62 8.14 -2.39 -0.02 1.60 16 29 H 0.13 1.04 6.92 -2.38 -0.02 1.02 16 30 H 0.10 1.06 8.14 -2.39 -0.02 1.04 16 31 H 0.23 -0.81 7.62 -2.91 -0.02 -0.83 16 32 H 0.21 0.82 7.40 -2.91 -0.02 0.80 16 33 H 0.20 2.04 7.40 -2.91 -0.02 2.02 16 34 H 0.21 1.66 7.62 -2.91 -0.02 1.64 16 35 H 0.07 2.35 8.14 -2.39 -0.02 2.33 16 36 H 0.09 3.09 6.81 -2.39 -0.02 3.08 16 Total: -1.00 -98.91 333.38 0.73 -98.18 By element: Atomic # 1 Polarization: 20.98 SS G_CDS: -0.26 Total: 20.72 kcal Atomic # 6 Polarization: 20.36 SS G_CDS: 2.90 Total: 23.26 kcal Atomic # 7 Polarization: -20.61 SS G_CDS: -1.69 Total: -22.29 kcal Atomic # 8 Polarization: -140.79 SS G_CDS: -3.41 Total: -144.20 kcal Atomic # 9 Polarization: -25.78 SS G_CDS: 3.50 Total: -22.27 kcal Atomic # 16 Polarization: 46.93 SS G_CDS: -0.32 Total: 46.60 kcal Total: -98.91 0.73 -98.18 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. REAL300007579104.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 262.890 kcal (2) G-P(sol) polarization free energy of solvation -98.906 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 163.984 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.726 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.180 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.710 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.95 seconds