Wall clock time and date at job start Mon Jan 13 2020 18:02:48 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 1.21932 * 1 3 3 O 1.21921 * 119.99398 * 2 1 4 4 C 1.50692 * 120.00031 * 179.72277 * 2 1 3 5 5 H 1.08995 * 110.52417 * 230.95312 * 4 2 1 6 6 C 1.56196 * 110.58503 * 353.74654 * 4 2 1 7 7 H 1.08998 * 116.28879 * 281.68221 * 6 4 2 8 8 C 1.53367 * 104.07723 * 51.02499 * 6 4 2 9 9 C 1.31793 * 108.42365 * 70.08917 * 8 6 4 10 10 C 1.53365 * 108.42641 * 359.97438 * 9 8 6 11 11 H 1.09001 * 116.32890 * 159.72919 * 10 9 8 12 12 C 1.57260 * 100.40173 * 154.86913 * 6 4 2 13 13 C 1.54843 * 110.58165 * 108.17079 * 4 2 1 14 14 H 1.09000 * 111.74214 * 123.74597 * 13 4 2 15 15 C 1.50698 * 109.71477 * 0.81033 * 13 4 2 16 16 O 1.21291 * 120.00021 * 279.80204 * 15 13 4 17 17 N 1.34780 * 120.00212 * 99.80996 * 15 13 4 18 18 C 1.39927 * 120.00025 * 186.38654 * 17 15 13 19 19 C 1.38855 * 120.06868 * 325.03704 * 18 17 15 20 20 C 1.38131 * 119.92907 * 180.02562 * 19 18 17 21 21 C 1.38257 * 120.06940 * 0.02597 * 20 19 18 22 22 C 1.38306 * 120.14604 * 359.97438 * 21 20 19 23 Xx 1.80990 * 119.96667 * 180.02562 * 22 21 20 24 23 F 8.29934 * 113.31440 * 338.31972 * 2 1 3 25 24 F 1.60998 * 90.00243 * 314.99779 * 23 22 21 26 25 F 1.60999 * 90.00039 * 135.00196 * 23 22 21 27 26 F 1.60999 * 90.00355 * 45.00108 * 23 22 21 28 27 F 1.61003 * 89.99863 * 224.99869 * 23 22 21 29 28 C 1.38101 * 120.06449 * 359.68352 * 22 21 20 30 29 H 1.07990 * 125.78514 * 250.08627 * 8 6 4 31 30 H 1.08003 * 125.79095 * 179.97438 * 9 8 6 32 31 H 1.09005 * 113.33669 * 58.26824 * 12 6 4 33 32 H 1.08993 * 112.37860 * 186.70941 * 12 6 4 34 33 H 0.96998 * 120.00034 * 6.37937 * 17 15 13 35 34 H 1.08002 * 120.03136 * 359.97438 * 19 18 17 36 35 H 1.08003 * 119.96255 * 179.97438 * 20 19 18 37 36 H 1.08000 * 119.92550 * 179.97438 * 21 20 19 38 37 H 1.07991 * 120.03134 * 180.02562 * 29 22 21 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0063 5 1 2.7207 -1.3106 0.7991 6 6 0.9886 -2.5066 0.1714 7 1 0.6222 -2.6954 1.1804 8 6 -0.0767 -2.2669 -0.9055 9 6 0.4711 -2.4726 -2.0864 10 6 1.9395 -2.8630 -1.8782 11 1 2.4226 -3.3854 -2.7040 12 6 1.8270 -3.6548 -0.5007 13 6 2.6364 -1.5570 -1.3698 14 1 3.7121 -1.7075 -1.2778 15 6 2.3415 -0.4047 -2.2951 16 8 1.2718 -0.3417 -2.8633 17 7 3.2665 0.5557 -2.4914 18 6 2.9465 1.6921 -3.2425 19 6 2.0871 1.5892 -4.3283 20 6 1.7736 2.7128 -5.0680 21 6 2.3150 3.9389 -4.7287 22 6 3.1713 4.0448 -3.6478 23 9 4.5040 7.0825 -2.8157 24 9 4.2066 5.9325 -4.7582 25 9 3.5469 5.3724 -1.6567 26 9 2.4312 6.3371 -3.3913 27 9 5.3222 4.9677 -3.0236 28 6 3.4831 2.9265 -2.8999 29 1 -1.1019 -1.9785 -0.7265 30 1 -0.0292 -2.3817 -3.0393 31 1 2.7974 -3.8132 -0.0300 32 1 1.2605 -4.5810 -0.5961 33 1 4.1539 0.4593 -2.1119 34 1 1.6649 0.6314 -4.5945 35 1 1.1055 2.6332 -5.9129 36 1 2.0686 4.8158 -5.3090 37 1 4.1515 3.0100 -2.0558 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). 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 REAL300000674704.mol2 38 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 18:02:48 Heat of formation + Delta-G solvation = 261.588941 kcal Electronic energy + Delta-G solvation = -34626.737190 eV Core-core repulsion = 28958.260879 eV Total energy + Delta-G solvation = -5668.476311 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 350.095 amu Computer time = 30.86 seconds Orbital eigenvalues (eV) -44.35522 -44.20846 -44.15570 -44.05962 -43.50029 -42.68510 -41.37778 -39.40991 -38.64045 -36.10854 -34.72627 -32.55417 -32.34654 -30.91051 -29.69876 -28.69676 -25.05300 -24.23475 -23.15963 -21.75656 -21.12186 -19.93253 -19.44839 -18.52498 -18.08311 -17.72207 -17.48412 -16.80537 -16.45881 -15.84697 -15.76368 -15.41978 -15.26172 -15.20597 -14.98635 -14.79541 -14.72848 -14.57519 -14.27986 -14.15628 -14.14812 -14.11193 -14.00898 -13.87463 -13.63743 -13.58570 -13.53869 -13.40846 -13.25767 -12.71232 -12.57446 -12.26421 -12.11404 -12.05672 -11.91347 -11.80944 -11.74500 -11.38471 -11.34522 -10.95983 -10.73782 -10.12257 -10.03856 -9.76194 -9.42285 -9.04310 -5.23046 -4.77313 -3.19054 -0.67616 -0.49647 1.37489 1.63503 1.82194 2.16324 2.82196 3.10376 3.14132 3.30853 3.44231 3.54361 3.64627 3.74338 3.76084 4.04079 4.19462 4.27963 4.31788 4.37774 4.42204 4.47557 4.61181 4.70046 4.75583 4.78647 4.87895 4.89626 4.92331 5.15176 5.19765 5.26863 5.30799 5.46459 5.91378 6.18053 6.32601 6.99432 8.23903 8.54508 Molecular weight = 350.10amu Principal moments of inertia in cm(-1) A = 0.020057 B = 0.003481 C = 0.003325 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1395.676150 B = 8041.703515 C = 8418.295378 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.714 6.714 2 C 0.475 3.525 3 O -0.734 6.734 4 C -0.147 4.147 5 H 0.086 0.914 6 C -0.068 4.068 7 H 0.082 0.918 8 C -0.138 4.138 9 C -0.170 4.170 10 C -0.043 4.043 11 H 0.142 0.858 12 C -0.097 4.097 13 C -0.089 4.089 14 H 0.137 0.863 15 C 0.532 3.468 16 O -0.518 6.518 17 N -0.652 5.652 18 C 0.220 3.780 19 C -0.114 4.114 20 C -0.007 4.007 21 C -0.124 4.124 22 C 0.353 3.647 23 F -0.221 7.221 24 F -0.145 7.145 25 F -0.172 7.172 26 F -0.159 7.159 27 F -0.167 7.167 28 C -0.157 4.157 29 H 0.079 0.921 30 H 0.115 0.885 31 H 0.103 0.897 32 H 0.094 0.906 33 H 0.428 0.572 34 H 0.184 0.816 35 H 0.239 0.761 36 H 0.200 0.800 37 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.258 -10.854 -13.885 18.703 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 -0.630 6.630 2 C 0.313 3.687 3 O -0.653 6.653 4 C -0.168 4.168 5 H 0.104 0.896 6 C -0.086 4.086 7 H 0.100 0.900 8 C -0.156 4.156 9 C -0.188 4.188 10 C -0.061 4.061 11 H 0.160 0.840 12 C -0.134 4.134 13 C -0.110 4.110 14 H 0.155 0.845 15 C 0.322 3.678 16 O -0.393 6.393 17 N -0.295 5.295 18 C 0.122 3.878 19 C -0.134 4.134 20 C -0.024 4.024 21 C -0.142 4.142 22 C 0.347 3.653 23 F -0.221 7.221 24 F -0.143 7.143 25 F -0.171 7.171 26 F -0.157 7.157 27 F -0.165 7.165 28 C -0.178 4.178 29 H 0.097 0.903 30 H 0.133 0.867 31 H 0.121 0.879 32 H 0.113 0.887 33 H 0.266 0.734 34 H 0.201 0.799 35 H 0.255 0.745 36 H 0.217 0.783 37 H 0.185 0.815 Dipole moment (debyes) X Y Z Total from point charges 5.272 -10.600 -14.199 18.487 hybrid contribution 0.829 2.183 1.682 2.878 sum 6.101 -8.417 -12.517 16.271 Atomic orbital electron populations 1.90586 1.20019 1.90593 1.61815 1.18936 0.86377 0.87971 0.75371 1.90611 1.74249 1.36654 1.63793 1.23362 0.98771 0.98022 0.96660 0.89602 1.22755 0.93974 0.94373 0.97535 0.89996 1.23491 0.97802 0.98489 0.95854 1.23595 0.95886 1.02920 0.96407 1.23324 0.92213 0.91965 0.98624 0.83991 1.24358 1.00174 0.95998 0.92875 1.22553 1.03116 0.92968 0.92389 0.84496 1.21141 0.82787 0.83561 0.80294 1.90624 1.23763 1.76698 1.48182 1.43599 1.17138 1.16599 1.52213 1.17564 0.96550 0.82790 0.90900 1.22282 0.95912 1.03609 0.91622 1.21958 0.95954 0.84143 1.00383 1.22271 0.96049 1.01740 0.94184 1.27339 0.94916 0.46015 0.97029 2.00000 1.82480 1.84159 1.55466 1.99916 1.89246 1.96458 1.28713 1.99923 1.97770 1.72790 1.46603 1.99918 1.54439 1.93412 1.67958 1.99920 1.73102 1.64881 1.78639 1.21342 1.07549 0.86121 1.02762 0.90275 0.86710 0.87858 0.88724 0.73363 0.79867 0.74494 0.78292 0.81527 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 609. 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 -0.71 -47.99 14.76 19.02 0.28 -47.70 16 2 C 0.47 28.03 5.29 71.23 0.38 28.41 16 3 O -0.73 -47.24 16.86 19.05 0.32 -46.92 16 4 C -0.15 -6.14 3.19 -9.80 -0.03 -6.17 16 5 H 0.09 3.32 8.14 -2.39 -0.02 3.30 16 6 C -0.07 -2.51 4.74 -8.06 -0.04 -2.55 16 7 H 0.08 3.05 8.14 -2.39 -0.02 3.04 16 8 C -0.14 -5.80 7.51 25.79 0.19 -5.60 16 9 C -0.17 -5.93 7.28 25.79 0.19 -5.74 16 10 C -0.04 -1.09 4.97 -7.17 -0.04 -1.13 16 11 H 0.14 2.39 8.14 -2.39 -0.02 2.37 16 12 C -0.10 -2.28 6.81 34.37 0.23 -2.04 16 13 C -0.09 -2.71 3.19 -9.68 -0.03 -2.74 16 14 H 0.14 2.80 8.11 -2.39 -0.02 2.78 16 15 C 0.53 18.53 4.51 87.66 0.40 18.92 16 16 O -0.52 -20.73 10.81 -3.06 -0.03 -20.76 16 17 N -0.65 -19.05 5.00 -303.50 -1.52 -20.57 16 18 C 0.22 6.19 6.31 38.15 0.24 6.43 16 19 C -0.11 -2.49 8.71 22.39 0.20 -2.30 16 20 C -0.01 -0.10 10.04 22.25 0.22 0.12 16 21 C -0.12 -2.42 8.62 22.29 0.19 -2.23 16 22 C 0.35 10.46 4.82 22.25 0.11 10.56 16 23 F -0.22 -10.61 16.66 44.97 0.75 -9.86 16 24 F -0.14 -5.21 15.31 44.97 0.69 -4.52 16 25 F -0.17 -8.04 15.29 44.97 0.69 -7.35 16 26 F -0.16 -6.39 15.31 44.97 0.69 -5.70 16 27 F -0.17 -6.71 15.32 44.97 0.69 -6.02 16 28 C -0.16 -4.77 8.54 22.39 0.19 -4.58 16 29 H 0.08 3.85 7.75 -2.92 -0.02 3.83 16 30 H 0.12 3.94 7.92 -2.91 -0.02 3.92 16 31 H 0.10 1.83 8.14 -2.38 -0.02 1.82 16 32 H 0.09 1.90 8.14 -2.39 -0.02 1.88 16 33 H 0.43 9.76 8.80 -92.71 -0.82 8.95 16 34 H 0.18 3.96 6.16 -2.91 -0.02 3.95 16 35 H 0.24 0.66 8.06 -2.91 -0.02 0.63 16 36 H 0.20 2.98 7.39 -2.91 -0.02 2.96 16 37 H 0.17 5.43 7.39 -2.91 -0.02 5.41 16 Total: -1.00 -99.15 322.15 3.89 -95.25 By element: Atomic # 1 Polarization: 45.88 SS G_CDS: -1.06 Total: 44.81 kcal Atomic # 6 Polarization: 26.96 SS G_CDS: 2.40 Total: 29.36 kcal Atomic # 7 Polarization: -19.05 SS G_CDS: -1.52 Total: -20.57 kcal Atomic # 8 Polarization: -115.96 SS G_CDS: 0.57 Total: -115.39 kcal Atomic # 9 Polarization: -36.97 SS G_CDS: 3.50 Total: -33.47 kcal Total: -99.15 3.89 -95.25 kcal The number of atoms in the molecule is 37 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. REAL300000674704.mol2 38 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 356.840 kcal (2) G-P(sol) polarization free energy of solvation -99.146 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 257.695 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.894 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.251 kcal (6) G-S(sol) free energy of system = (1) + (5) 261.589 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.86 seconds