Wall clock time and date at job start Mon Jan 13 2020 22:37:56 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 C 2 2 N 1.46503 * 1 3 3 C 1.46494 * 119.99858 * 2 1 4 4 C 1.53002 * 109.47217 * 7.11008 * 3 2 1 5 5 C 1.53001 * 109.47259 * 127.11048 * 3 2 1 6 6 C 1.50703 * 109.47118 * 247.10793 * 3 2 1 7 7 O 1.21916 * 120.00046 * 0.02562 * 6 3 2 8 8 O 1.21927 * 119.99964 * 179.97438 * 6 3 2 9 9 S 1.65595 * 119.99858 * 180.02562 * 2 1 3 10 10 O 1.42103 * 106.40273 * 29.80452 * 9 2 1 11 11 O 1.42100 * 106.40166 * 162.72326 * 9 2 1 12 12 C 1.76198 * 107.22017 * 276.26452 * 9 2 1 13 13 C 1.38232 * 120.00270 * 264.22380 * 12 9 2 14 14 C 1.38235 * 120.00235 * 180.02562 * 13 12 9 15 15 C 1.38232 * 119.99951 * 359.96757 * 14 13 12 16 Xx 1.81000 * 119.99858 * 179.97438 * 15 14 13 17 16 F 8.58396 * 98.62262 * 117.25321 * 2 1 3 18 17 F 1.61007 * 89.99568 * 135.00475 * 16 15 14 19 18 F 1.60998 * 90.00049 * 315.00519 * 16 15 14 20 19 F 1.61002 * 90.00045 * 225.00179 * 16 15 14 21 20 F 1.60995 * 89.99967 * 45.00617 * 16 15 14 22 21 C 1.38236 * 120.00014 * 359.96758 * 15 14 13 23 22 C 1.38234 * 119.99860 * 83.94420 * 12 9 2 24 23 H 1.09003 * 109.47393 * 90.00024 * 1 2 3 25 24 H 1.08997 * 109.47001 * 209.99950 * 1 2 3 26 25 H 1.09003 * 109.47360 * 329.99578 * 1 2 3 27 26 H 1.08995 * 109.47091 * 60.00055 * 4 3 2 28 27 H 1.09010 * 109.46722 * 180.02562 * 4 3 2 29 28 H 1.09001 * 109.47154 * 299.99819 * 4 3 2 30 29 H 1.08998 * 109.47068 * 66.09914 * 5 3 2 31 30 H 1.08998 * 109.47286 * 186.10446 * 5 3 2 32 31 H 1.08999 * 109.46922 * 306.10773 * 5 3 2 33 32 H 1.07997 * 119.99754 * 359.97166 * 13 12 9 34 33 H 1.08003 * 119.99931 * 179.97438 * 14 13 12 35 34 H 1.08001 * 119.99821 * 180.02562 * 22 15 14 36 35 H 1.08003 * 120.00374 * 0.20801 * 23 12 9 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 1.2128 2.4261 0.1785 5 6 3.2062 1.2753 1.1504 6 6 2.9273 1.4274 -1.3089 7 8 2.8430 0.5613 -2.1628 8 8 3.6013 2.4224 -1.5144 9 16 2.2930 -1.4341 -0.0006 10 8 1.4692 -2.3728 -0.6786 11 8 3.6209 -1.1306 -0.4053 12 6 2.3947 -1.9784 1.6721 13 6 3.5209 -1.6978 2.4230 14 6 3.6009 -2.1253 3.7351 15 6 2.5545 -2.8329 4.2966 16 9 2.7520 -3.8864 7.5448 17 9 1.1529 -2.8872 6.2716 18 9 4.1663 -3.8991 5.7572 19 9 2.0998 -4.8381 5.5774 20 9 3.2194 -1.9483 6.4515 21 6 1.4278 -3.1124 3.5461 22 6 1.3460 -2.6811 2.2352 23 1 -0.3634 0.0000 -1.0277 24 1 -0.3633 -0.8900 0.5138 25 1 -0.3634 0.8900 0.5139 26 1 0.6850 2.3113 1.1253 27 1 1.7579 3.3701 0.1781 28 1 0.4942 2.4215 -0.6410 29 1 3.9709 0.5204 0.9673 30 1 3.6740 2.2575 1.2178 31 1 2.6923 1.0525 2.0854 32 1 4.3385 -1.1453 1.9842 33 1 4.4810 -1.9064 4.3217 34 1 0.6101 -3.6648 3.9849 35 1 0.4656 -2.8994 1.6490 RHF calculation, no. of doubly occupied orbitals= 64 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007754593.mol2 36 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 22:37:56 Heat of formation + Delta-G solvation = 204.719106 kcal Electronic energy + Delta-G solvation = -33113.248860 eV Core-core repulsion = 27441.917344 eV Total energy + Delta-G solvation = -5671.331515 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 17.77 seconds Orbital eigenvalues (eV) -43.63024 -41.69644 -40.80764 -40.20128 -40.15389 -40.08137 -40.03894 -39.99469 -39.42261 -38.41520 -37.88692 -34.26557 -32.69350 -32.48117 -30.03244 -27.93437 -25.54539 -24.27966 -24.17347 -22.97272 -20.92824 -20.30083 -19.36395 -19.21000 -18.61728 -18.26221 -17.69531 -17.00405 -16.43401 -16.26000 -16.02111 -15.51833 -15.41047 -15.05472 -14.68132 -14.54081 -14.20437 -14.06912 -14.03492 -13.89584 -13.59079 -13.44131 -13.26438 -13.15489 -13.04287 -12.87735 -12.66264 -12.17540 -12.12815 -11.85301 -11.47046 -11.08439 -10.96314 -10.72842 -10.66917 -10.53100 -10.33107 -10.07423 -10.00187 -9.81568 -9.69047 -9.30109 -8.68050 -8.55830 -5.41717 -2.83111 -2.19845 -1.08909 -0.80083 -0.26383 0.08850 0.31444 0.69404 1.47533 1.75052 2.01507 2.07874 2.21519 2.49406 3.16840 3.22442 3.40845 3.46778 3.72627 3.93319 4.04369 4.11857 4.12055 4.20604 4.24419 4.31715 4.36284 4.44956 4.50693 4.52096 4.60894 4.76085 4.92022 4.97589 5.19203 5.42387 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.019709 B = 0.003745 C = 0.003629 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1420.324589 B = 7473.882667 C = 7714.533729 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.022 4.022 2 N -0.738 5.738 3 C 0.223 3.777 4 C -0.181 4.181 5 C -0.210 4.210 6 C 0.555 3.445 7 O -0.356 6.356 8 O -0.311 6.311 9 S 2.676 3.324 10 O -0.882 6.882 11 O -0.902 6.902 12 C -0.709 4.709 13 C 0.042 3.958 14 C -0.175 4.175 15 C 0.477 3.523 16 F -0.271 7.271 17 F -0.574 7.574 18 F -0.600 7.600 19 F -0.604 7.604 20 F -0.579 7.579 21 C -0.176 4.176 22 C 0.050 3.950 23 H 0.197 0.803 24 H 0.156 0.844 25 H 0.196 0.804 26 H 0.210 0.790 27 H 0.152 0.848 28 H 0.151 0.849 29 H 0.107 0.893 30 H 0.187 0.813 31 H 0.184 0.816 32 H 0.225 0.775 33 H 0.135 0.865 34 H 0.133 0.867 35 H 0.232 0.768 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.069 36.390 -49.146 62.332 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 C -0.159 4.159 2 N -0.573 5.573 3 C 0.104 3.896 4 C -0.237 4.237 5 C -0.267 4.267 6 C 0.359 3.641 7 O -0.245 6.245 8 O -0.196 6.196 9 S 2.766 3.234 10 O -0.871 6.871 11 O -0.892 6.892 12 C -0.793 4.793 13 C 0.023 3.977 14 C -0.194 4.194 15 C 0.466 3.534 16 F -0.271 7.271 17 F -0.572 7.572 18 F -0.595 7.595 19 F -0.601 7.601 20 F -0.577 7.577 21 C -0.195 4.195 22 C 0.032 3.968 23 H 0.212 0.788 24 H 0.173 0.827 25 H 0.213 0.787 26 H 0.226 0.774 27 H 0.170 0.830 28 H 0.169 0.831 29 H 0.126 0.874 30 H 0.205 0.795 31 H 0.201 0.799 32 H 0.241 0.759 33 H 0.153 0.847 34 H 0.151 0.849 35 H 0.248 0.752 Dipole moment (debyes) X Y Z Total from point charges -11.357 35.971 -50.537 63.062 hybrid contribution 0.566 -1.704 3.100 3.582 sum -10.791 34.267 -47.437 59.506 Atomic orbital electron populations 1.24806 0.68455 1.13879 1.08804 1.61579 1.24911 1.24950 1.45856 1.27452 0.98988 0.89090 0.74080 1.24069 0.97819 0.92953 1.08836 1.24518 0.99709 1.13916 0.88529 1.21744 0.77633 0.85662 0.79105 1.91391 1.63123 1.50927 1.19077 1.91361 1.40274 1.38245 1.49742 1.03699 0.74330 0.73123 0.72269 1.93772 1.68511 1.55735 1.69127 1.93738 1.33808 1.82347 1.79273 1.30629 1.03297 1.20266 1.25149 1.21308 0.97256 0.93208 0.85912 1.21856 0.99623 1.00839 0.97040 1.25796 0.94562 0.85201 0.47801 1.99918 1.86338 1.85468 1.55332 1.99872 1.73532 1.93884 1.89875 1.99886 1.67888 1.94372 1.97355 1.99896 1.80346 1.88493 1.91376 1.99893 1.97261 1.66094 1.94471 1.21821 0.98465 1.04487 0.94717 1.21304 0.99315 0.88750 0.87411 0.78763 0.82669 0.78731 0.77439 0.82974 0.83084 0.87409 0.79542 0.79901 0.75885 0.84738 0.84916 0.75171 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 423. 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 C -0.02 0.56 9.51 127.77 1.22 1.77 16 2 N -0.74 11.58 2.76 -498.59 -1.38 10.20 16 3 C 0.22 -4.13 0.95 2.86 0.00 -4.12 16 4 C -0.18 5.48 7.07 71.98 0.51 5.99 16 5 C -0.21 3.40 7.44 71.98 0.54 3.93 16 6 C 0.56 -5.11 5.91 71.24 0.42 -4.69 16 7 O -0.36 0.69 15.38 25.46 0.39 1.09 16 8 O -0.31 1.79 17.71 19.03 0.34 2.13 16 9 S 2.68 0.15 4.42 -56.49 -0.25 -0.10 16 10 O -0.88 -3.45 16.75 -128.00 -2.14 -5.59 16 11 O -0.90 -3.43 12.43 -119.70 -1.49 -4.92 16 12 C -0.71 -9.95 5.94 22.27 0.13 -9.82 16 13 C 0.04 0.94 8.68 22.27 0.19 1.13 16 14 C -0.17 -8.77 8.62 22.27 0.19 -8.58 16 15 C 0.48 32.76 4.82 22.27 0.11 32.86 16 16 F -0.27 -31.36 16.67 44.97 0.75 -30.61 16 17 F -0.57 -59.30 15.30 44.97 0.69 -58.61 16 18 F -0.60 -64.32 15.32 44.97 0.69 -63.63 16 19 F -0.60 -64.79 15.32 44.97 0.69 -64.10 16 20 F -0.58 -59.71 15.30 44.97 0.69 -59.02 16 21 C -0.18 -8.86 8.62 22.27 0.19 -8.67 16 22 C 0.05 1.11 9.52 22.27 0.21 1.33 16 23 H 0.20 -6.02 8.14 -2.39 -0.02 -6.04 16 24 H 0.16 -3.78 7.95 -2.39 -0.02 -3.80 16 25 H 0.20 -6.94 5.68 -2.39 -0.01 -6.95 16 26 H 0.21 -7.62 7.21 -2.39 -0.02 -7.63 16 27 H 0.15 -4.74 8.09 -2.38 -0.02 -4.76 16 28 H 0.15 -5.32 7.54 -2.39 -0.02 -5.34 16 29 H 0.11 -1.18 4.47 -2.39 -0.01 -1.19 16 30 H 0.19 -4.16 8.14 -2.39 -0.02 -4.18 16 31 H 0.18 -3.38 8.11 -2.39 -0.02 -3.39 16 32 H 0.22 1.84 6.13 -2.91 -0.02 1.82 16 33 H 0.13 7.90 7.40 -2.91 -0.02 7.88 16 34 H 0.13 7.83 7.40 -2.91 -0.02 7.81 16 35 H 0.23 1.45 7.76 -2.91 -0.02 1.43 16 Total: -1.00 -288.84 318.47 2.45 -286.39 By element: Atomic # 1 Polarization: -24.12 SS G_CDS: -0.24 Total: -24.36 kcal Atomic # 6 Polarization: 7.42 SS G_CDS: 3.71 Total: 11.13 kcal Atomic # 7 Polarization: 11.58 SS G_CDS: -1.38 Total: 10.20 kcal Atomic # 8 Polarization: -4.40 SS G_CDS: -2.90 Total: -7.30 kcal Atomic # 9 Polarization: -279.47 SS G_CDS: 3.50 Total: -275.97 kcal Atomic # 16 Polarization: 0.15 SS G_CDS: -0.25 Total: -0.10 kcal Total: -288.84 2.45 -286.39 kcal The number of atoms in the molecule is 35 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. REAL300007754593.mol2 36 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 491.110 kcal (2) G-P(sol) polarization free energy of solvation -288.840 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.270 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.449 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -286.391 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.719 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.77 seconds