Wall clock time and date at job start Mon Jan 13 2020 20:38:56 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 C 1.53006 * 1 3 3 O 1.42906 * 109.46748 * 2 1 4 4 C 1.42898 * 113.99821 * 179.97438 * 3 2 1 5 5 C 1.52999 * 109.47177 * 180.02562 * 4 3 2 6 6 N 1.46503 * 109.46829 * 294.99837 * 5 4 3 7 7 S 1.65601 * 120.00089 * 214.99804 * 6 5 4 8 8 O 1.42095 * 106.40276 * 178.54528 * 7 6 5 9 9 O 1.42102 * 106.40086 * 311.46466 * 7 6 5 10 10 C 1.76195 * 107.21557 * 65.00258 * 7 6 5 11 11 C 1.38212 * 120.00370 * 270.27336 * 10 7 6 12 12 C 1.38257 * 120.00150 * 180.02562 * 11 10 7 13 13 C 1.38208 * 120.00073 * 359.97438 * 12 11 10 14 14 C 1.38256 * 120.00019 * 359.97438 * 13 12 11 15 Xx 1.81006 * 119.99801 * 179.97438 * 14 13 12 16 15 F 9.45961 * 128.98051 * 281.87254 * 2 1 3 17 16 F 1.60999 * 90.00190 * 314.99968 * 15 14 13 18 17 F 1.61000 * 89.99487 * 134.99823 * 15 14 13 19 18 F 1.61003 * 89.99870 * 45.00251 * 15 14 13 20 19 F 1.60995 * 89.99919 * 224.99743 * 15 14 13 21 20 C 1.38208 * 120.00014 * 359.81441 * 14 13 12 22 21 C 1.50701 * 109.47086 * 55.00029 * 5 4 3 23 22 O 1.21923 * 119.99620 * 70.00161 * 22 5 4 24 23 O 1.21919 * 119.99599 * 250.00107 * 22 5 4 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 299.99993 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99822 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00178 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00290 * 2 1 3 30 29 H 1.09002 * 109.47367 * 300.00715 * 4 3 2 31 30 H 1.09000 * 109.46841 * 59.99911 * 4 3 2 32 31 H 1.08999 * 109.47008 * 175.00101 * 5 4 3 33 32 H 0.96997 * 120.00063 * 35.00494 * 6 5 4 34 33 H 1.08002 * 119.99866 * 359.97438 * 11 10 7 35 34 H 1.08004 * 119.99766 * 179.97438 * 12 11 10 36 35 H 1.08000 * 120.00239 * 179.97438 * 13 12 11 37 36 H 1.07998 * 120.00233 * 180.02562 * 21 14 13 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 6 1.5301 0.0000 0.0000 3 8 2.0063 1.3474 0.0000 4 6 3.4308 1.4602 0.0006 5 6 3.8253 2.9385 0.0012 6 7 3.3877 3.5611 -1.2507 7 16 4.3061 4.7484 -1.9503 8 8 3.6396 5.1167 -3.1499 9 8 4.6182 5.6745 -0.9187 10 6 5.8311 4.0107 -2.4346 11 6 6.8961 3.9834 -1.5541 12 6 8.0929 3.4050 -1.9344 13 6 8.2242 2.8536 -3.1949 14 6 7.1585 2.8799 -4.0754 15 9 7.4807 1.5129 -7.1962 16 9 8.7630 2.8751 -5.8903 17 9 5.8985 1.4415 -5.5624 18 9 8.0499 0.8674 -5.0872 19 9 6.6115 3.4491 -6.3655 20 6 5.9608 3.4542 -3.6937 21 6 3.1670 3.6336 1.1650 22 8 3.5313 3.3939 2.3036 23 8 2.2702 4.4357 0.9679 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5139 -0.8900 27 1 1.8934 -0.5139 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 3.8333 0.9767 0.8907 30 1 3.8340 0.9766 -0.8892 31 1 4.9081 3.0256 0.0912 32 1 2.5600 3.2781 -1.6697 33 1 6.7937 4.4147 -0.5692 34 1 8.9252 3.3841 -1.2464 35 1 9.1592 2.4021 -3.4921 36 1 5.1282 3.4744 -4.3812 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300008312807.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 20:38:56 Heat of formation + Delta-G solvation = 152.165339 kcal Electronic energy + Delta-G solvation = -34840.350150 eV Core-core repulsion = 28848.057540 eV Total energy + Delta-G solvation = -5992.292610 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 16.99 seconds Orbital eigenvalues (eV) -43.81759 -41.58766 -40.70194 -40.12754 -40.11279 -40.04458 -40.00315 -39.94687 -39.28275 -38.88161 -38.01232 -37.83960 -32.90082 -32.88984 -31.98779 -31.04368 -26.41021 -24.77253 -23.92739 -23.70425 -23.05478 -22.15404 -20.40857 -19.85129 -19.42202 -18.90660 -18.76403 -18.33590 -17.53570 -17.39345 -17.18287 -17.00090 -16.20080 -15.76517 -15.31811 -14.90418 -14.56702 -14.46883 -14.11027 -14.03080 -13.91846 -13.90551 -13.84184 -13.71161 -13.53778 -13.46109 -13.20488 -12.47335 -12.35180 -12.33242 -12.07570 -12.02735 -11.31233 -11.00755 -10.96381 -10.90067 -10.74940 -10.66753 -10.44568 -10.27590 -10.01576 -9.95188 -9.66698 -9.61289 -9.22617 -8.60495 -8.49303 -5.65365 -2.76900 -2.08216 -0.97668 -0.80479 -0.32395 -0.07605 0.27638 0.43281 1.31787 1.67717 1.89256 2.14448 2.24558 2.57581 2.77639 3.38114 3.48051 3.61785 3.80883 3.86884 3.89373 4.02283 4.07720 4.17756 4.21920 4.25811 4.42021 4.46247 4.55086 4.59327 4.77447 4.90326 5.04590 5.29843 5.36526 5.44451 5.64759 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.011643 B = 0.003753 C = 0.003344 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2404.211431 B = 7459.379989 C = 8370.474323 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.164 4.164 2 C 0.056 3.944 3 O -0.400 6.400 4 C 0.029 3.971 5 C 0.256 3.744 6 N -0.902 5.902 7 S 2.689 3.311 8 O -0.920 6.920 9 O -0.870 6.870 10 C -0.658 4.658 11 C -0.019 4.019 12 C -0.062 4.062 13 C -0.095 4.095 14 C 0.392 3.608 15 F -0.283 7.283 16 F -0.604 7.604 17 F -0.582 7.582 18 F -0.578 7.578 19 F -0.600 7.600 20 C -0.053 4.053 21 C 0.538 3.462 22 O -0.226 6.226 23 O -0.251 6.251 24 H 0.082 0.918 25 H 0.065 0.935 26 H 0.055 0.945 27 H 0.093 0.907 28 H 0.072 0.928 29 H 0.188 0.812 30 H 0.203 0.797 31 H 0.317 0.683 32 H 0.478 0.522 33 H 0.263 0.737 34 H 0.232 0.768 35 H 0.123 0.877 36 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -24.723 4.209 53.381 58.979 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 -0.221 4.221 2 C -0.019 4.019 3 O -0.319 6.319 4 C -0.048 4.048 5 C 0.118 3.882 6 N -0.668 5.668 7 S 2.778 3.222 8 O -0.910 6.910 9 O -0.859 6.859 10 C -0.744 4.744 11 C -0.036 4.036 12 C -0.080 4.080 13 C -0.114 4.114 14 C 0.381 3.619 15 F -0.283 7.283 16 F -0.601 7.601 17 F -0.580 7.580 18 F -0.576 7.576 19 F -0.595 7.595 20 C -0.073 4.073 21 C 0.339 3.661 22 O -0.113 6.113 23 O -0.138 6.138 24 H 0.101 0.899 25 H 0.084 0.916 26 H 0.074 0.926 27 H 0.111 0.889 28 H 0.090 0.910 29 H 0.205 0.795 30 H 0.219 0.781 31 H 0.331 0.669 32 H 0.325 0.675 33 H 0.279 0.721 34 H 0.248 0.752 35 H 0.141 0.859 36 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges -25.349 5.655 53.849 59.785 hybrid contribution 0.345 -1.492 -3.500 3.820 sum -25.004 4.164 50.348 56.369 Atomic orbital electron populations 1.21851 0.93844 1.03484 1.02923 1.22887 0.95621 0.79730 1.03623 1.87831 1.17735 1.30698 1.95670 1.24970 0.86183 0.80716 1.12882 1.28737 1.02413 0.87190 0.69851 1.58785 1.36576 1.49018 1.22459 1.03202 0.72661 0.72396 0.73984 1.93800 1.73326 1.77412 1.46435 1.93790 1.83605 1.52228 1.56277 1.30655 1.23849 1.20979 0.98879 1.22168 0.88510 0.91615 1.01356 1.22084 1.02031 0.94431 0.89405 1.22378 0.98266 0.97406 0.93327 1.25087 0.95614 0.89849 0.51350 1.99919 1.99529 1.99997 1.28806 1.99898 1.70695 1.99767 1.89787 1.99891 1.89100 1.87116 1.81860 1.99873 1.94746 1.89000 1.73964 1.99886 1.93166 1.84259 1.82206 1.20981 0.97318 0.92938 0.96059 1.22962 0.80464 0.78341 0.84349 1.91473 1.61727 1.62660 0.95397 1.91486 1.31703 1.35678 1.54956 0.89917 0.91597 0.92615 0.88884 0.90960 0.79471 0.78127 0.66905 0.67489 0.72148 0.75151 0.85930 0.84814 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 341. 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 -0.16 0.65 10.28 71.98 0.74 1.39 16 2 C 0.06 -0.50 6.66 71.98 0.48 -0.02 16 3 O -0.40 4.96 9.53 -148.98 -1.42 3.54 16 4 C 0.03 -0.60 5.72 71.98 0.41 -0.19 16 5 C 0.26 -4.97 3.05 44.24 0.14 -4.83 16 6 N -0.90 8.26 4.97 -172.52 -0.86 7.40 16 7 S 2.69 15.43 5.65 -56.49 -0.32 15.11 16 8 O -0.92 -19.25 17.28 -128.00 -2.21 -21.46 16 9 O -0.87 -0.80 17.05 -128.00 -2.18 -2.98 16 10 C -0.66 -12.17 5.82 22.27 0.13 -12.04 16 11 C -0.02 -0.13 8.88 22.27 0.20 0.07 16 12 C -0.06 -1.16 10.05 22.27 0.22 -0.94 16 13 C -0.10 -4.66 8.62 22.27 0.19 -4.47 16 14 C 0.39 26.22 4.82 22.27 0.11 26.33 16 15 F -0.28 -32.76 16.68 44.97 0.75 -32.01 16 16 F -0.60 -64.81 15.32 44.97 0.69 -64.12 16 17 F -0.58 -58.65 15.30 44.97 0.69 -57.96 16 18 F -0.58 -59.59 15.31 44.97 0.69 -58.90 16 19 F -0.60 -64.10 15.32 44.97 0.69 -63.41 16 20 C -0.05 -2.53 8.10 22.27 0.18 -2.35 16 21 C 0.54 -7.99 6.88 71.24 0.49 -7.51 16 22 O -0.23 3.20 18.00 19.05 0.34 3.54 16 23 O -0.25 1.93 17.36 19.06 0.33 2.26 16 24 H 0.08 -0.30 8.14 -2.39 -0.02 -0.32 16 25 H 0.06 -0.26 8.14 -2.39 -0.02 -0.28 16 26 H 0.05 -0.04 8.14 -2.39 -0.02 -0.06 16 27 H 0.09 -1.25 8.14 -2.39 -0.02 -1.27 16 28 H 0.07 -0.55 8.14 -2.39 -0.02 -0.57 16 29 H 0.19 -5.58 8.14 -2.39 -0.02 -5.60 16 30 H 0.20 -4.32 8.14 -2.39 -0.02 -4.34 16 31 H 0.32 -10.24 7.21 -2.39 -0.02 -10.25 16 32 H 0.48 -5.64 8.58 -96.75 -0.83 -6.47 16 33 H 0.26 -3.71 7.62 -2.91 -0.02 -3.73 16 34 H 0.23 1.04 8.06 -2.91 -0.02 1.02 16 35 H 0.12 7.23 7.40 -2.91 -0.02 7.21 16 36 H 0.13 7.55 6.96 -2.91 -0.02 7.53 16 Total: -1.00 -290.10 349.48 -0.60 -290.70 By element: Atomic # 1 Polarization: -16.07 SS G_CDS: -1.07 Total: -17.14 kcal Atomic # 6 Polarization: -7.85 SS G_CDS: 3.29 Total: -4.56 kcal Atomic # 7 Polarization: 8.26 SS G_CDS: -0.86 Total: 7.40 kcal Atomic # 8 Polarization: -9.97 SS G_CDS: -5.14 Total: -15.11 kcal Atomic # 9 Polarization: -279.90 SS G_CDS: 3.50 Total: -276.40 kcal Atomic # 16 Polarization: 15.43 SS G_CDS: -0.32 Total: 15.11 kcal Total: -290.10 -0.60 -290.70 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. REAL300008312807.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 442.861 kcal (2) G-P(sol) polarization free energy of solvation -290.098 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.762 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.597 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -290.695 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.165 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.99 seconds