Wall clock time and date at job start Mon Jan 13 2020 22:02:58 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 1.21916 * 1 3 3 O 1.21923 * 119.99773 * 2 1 4 4 C 1.50701 * 120.00452 * 179.97438 * 2 1 3 5 5 C 1.50707 * 109.23537 * 6.25906 * 4 2 1 6 6 O 1.21277 * 120.00169 * 248.21451 * 5 4 2 7 7 N 1.34776 * 119.99843 * 68.21767 * 5 4 2 8 8 C 1.47604 * 118.64163 * 353.55260 * 7 5 4 9 9 C 1.53951 * 112.14042 * 222.12922 * 8 7 5 10 10 C 1.50879 * 110.09578 * 40.57132 * 9 8 7 11 11 C 1.52575 * 109.35939 * 268.11189 * 10 9 8 12 Xx 1.56995 * 108.51352 * 206.26162 * 11 10 9 13 12 O 1.42001 * 119.99949 * 150.00064 * 12 11 10 14 13 O 1.42002 * 120.00245 * 330.00418 * 12 11 10 15 14 C 1.47090 * 114.32276 * 85.00988 * 11 10 9 16 15 C 1.44578 * 118.64397 * 173.53766 * 7 5 4 17 16 C 1.52587 * 109.24146 * 125.69755 * 4 2 1 18 17 C 1.52966 * 110.02170 * 190.29552 * 17 4 2 19 18 S 1.81674 * 108.97418 * 296.32013 * 18 17 4 20 19 O 1.42102 * 108.66214 * 299.97044 * 19 18 17 21 20 O 1.42097 * 108.66183 * 168.63057 * 19 18 17 22 21 C 1.81672 * 101.30678 * 54.30061 * 19 18 17 23 22 C 1.52588 * 109.24453 * 246.81938 * 4 2 1 24 23 H 1.09000 * 108.94757 * 101.45057 * 8 7 5 25 24 H 1.09000 * 108.88001 * 342.77027 * 8 7 5 26 25 H 1.09000 * 109.37192 * 280.37806 * 9 8 7 27 26 H 1.09004 * 109.36615 * 160.76235 * 9 8 7 28 27 H 1.09002 * 109.49276 * 148.15020 * 10 9 8 29 28 H 1.09000 * 109.50847 * 28.09024 * 10 9 8 30 29 H 1.08998 * 108.51306 * 323.91301 * 11 10 9 31 30 H 0.96702 * 114.00019 * 180.02562 * 13 12 11 32 31 H 0.96698 * 113.99556 * 359.97438 * 14 12 11 33 32 H 1.09000 * 109.33430 * 57.45849 * 15 11 10 34 33 H 1.09005 * 109.33085 * 176.93920 * 15 11 10 35 34 H 1.09003 * 109.44889 * 209.30975 * 16 7 5 36 35 H 1.09005 * 109.44269 * 329.22921 * 16 7 5 37 36 H 1.09001 * 109.38546 * 310.41105 * 17 4 2 38 37 H 1.08999 * 109.38242 * 70.09639 * 17 4 2 39 38 H 1.09004 * 109.55857 * 176.47671 * 18 17 4 40 39 H 1.08998 * 109.64431 * 56.22183 * 18 17 4 41 40 H 1.08996 * 109.55005 * 185.84015 * 22 19 18 42 41 H 1.09009 * 109.54458 * 65.55632 * 22 19 18 43 42 H 1.08995 * 109.38085 * 289.90660 * 23 4 2 44 43 H 1.08996 * 109.38223 * 49.59373 * 23 4 2 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 1.8287 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 0.9962 -2.4424 -0.1540 6 8 0.8057 -3.2077 0.7673 7 7 0.3345 -2.6091 -1.3163 8 6 0.4783 -1.5815 -2.3660 9 6 -0.8633 -1.2566 -3.0476 10 6 -1.9673 -1.2043 -2.0205 11 6 -2.6123 -2.5818 -1.9007 12 8 -5.0890 -3.3330 -1.7905 13 8 -4.4310 -1.2982 -0.5757 14 6 -1.9216 -3.4959 -0.9782 15 6 -0.4866 -3.7873 -1.4835 16 6 2.9522 -1.3207 -1.1694 17 6 3.5399 -2.7224 -1.3417 18 16 4.5027 -3.1455 0.1396 19 8 5.5469 -2.1935 0.2905 20 8 4.8223 -4.5293 0.0943 21 6 3.2753 -2.8750 1.4515 22 6 2.7153 -1.4564 1.3250 23 1 1.1799 -1.9404 -3.1190 24 1 0.8765 -0.6717 -1.9168 25 1 -1.0909 -2.0275 -3.7838 26 1 -0.7898 -0.2914 -3.5488 27 1 -2.7180 -0.4770 -2.3301 28 1 -1.5533 -0.9113 -1.0557 29 1 -2.6332 -3.0413 -2.8888 30 1 -5.9680 -3.1368 -1.4382 31 1 -3.6862 -0.7176 -0.3679 32 1 -1.8704 -3.0401 0.0106 33 1 -2.4779 -4.4311 -0.9131 34 1 -0.5214 -4.0587 -2.5387 35 1 -0.0600 -4.6111 -0.9111 36 1 2.4301 -1.0335 -2.0821 37 1 3.7573 -0.6117 -0.9766 38 1 4.1898 -2.7405 -2.2166 39 1 2.7336 -3.4443 -1.4713 40 1 3.7501 -2.9943 2.4253 41 1 2.4656 -3.5974 1.3479 42 1 3.5350 -0.7391 1.3641 43 1 2.0283 -1.2638 2.1489 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 No. of singly occupied orbitals= 1 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850728.mol2 44 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 22:02:58 Heat of formation + Delta-G solvation = -180.038821 kcal Electronic energy + Delta-G solvation = -33107.830426 eV Core-core repulsion = 28513.618358 eV Total energy + Delta-G solvation = -4594.212068 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.136 amu Computer time = 1.16 seconds Orbital eigenvalues (eV) -42.64291 -39.83302 -39.00369 -38.14209 -37.12193 -36.74384 -35.37653 -34.85756 -33.89311 -32.82990 -32.65686 -32.45160 -29.76026 -28.02730 -26.58643 -24.67483 -24.10174 -22.60772 -21.70627 -21.19020 -20.02967 -19.61104 -18.01546 -17.95015 -17.49847 -17.42134 -17.28225 -16.55463 -16.35363 -15.99724 -15.83024 -15.57630 -15.42093 -15.26853 -14.99753 -14.97073 -14.76153 -14.55963 -14.29018 -13.94845 -13.92077 -13.69289 -13.46300 -13.31074 -13.17127 -13.10400 -12.85844 -12.76023 -12.68827 -12.50343 -12.28487 -12.12585 -11.94319 -11.77873 -11.24819 -10.94506 -10.81998 -10.68756 -10.23065 -10.10465 -9.94896 -9.75837 -9.51629 -6.60118 -1.91807 -0.94590 1.36494 1.67277 1.86214 2.62286 2.78451 2.83463 2.92153 3.01643 3.18605 3.33470 3.46776 3.54745 3.62244 3.66386 3.73983 3.83702 3.87879 4.01143 4.12083 4.13783 4.19037 4.26816 4.38637 4.47803 4.51344 4.58442 4.63614 4.70158 4.73523 4.82924 4.88053 4.92493 4.99500 5.03203 5.12564 5.24310 5.54797 6.04099 6.32634 6.69212 6.99337 8.03717 8.33800 Molecular weight = 335.14amu Principal moments of inertia in cm(-1) A = 0.018105 B = 0.005006 C = 0.004584 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1546.136266 B = 5592.444453 C = 6106.316307 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.508 3.492 3 O -0.714 6.714 4 C -0.169 4.169 5 C 0.548 3.452 6 O -0.554 6.554 7 N -0.600 5.600 8 C 0.074 3.926 9 C -0.104 4.104 10 C -0.193 4.193 11 C 0.373 3.627 12 O -0.701 6.701 13 O -0.808 6.808 14 C -0.209 4.209 15 C 0.147 3.853 16 C -0.102 4.102 17 C -0.586 4.586 18 S 2.420 3.580 19 O -0.972 6.972 20 O -0.971 6.971 21 C -0.615 4.615 22 C -0.072 4.072 23 H 0.131 0.869 24 H 0.076 0.924 25 H 0.133 0.867 26 H 0.119 0.881 27 H 0.109 0.891 28 H 0.102 0.898 29 H 0.194 0.806 30 H 0.334 0.666 31 H 0.298 0.702 32 H 0.069 0.931 33 H 0.137 0.863 34 H 0.162 0.838 35 H 0.133 0.867 36 H 0.125 0.875 37 H 0.088 0.912 38 H 0.183 0.817 39 H 0.151 0.849 40 H 0.145 0.855 41 H 0.166 0.834 42 H 0.083 0.917 43 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.800 -11.309 -13.010 18.920 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 -0.612 6.612 2 C 0.344 3.656 3 O -0.631 6.631 4 C -0.175 4.175 5 C 0.338 3.662 6 O -0.434 6.434 7 N -0.330 5.330 8 C -0.047 4.047 9 C -0.141 4.141 10 C -0.230 4.230 11 C 0.351 3.649 12 O -0.533 6.533 13 O -0.635 6.635 14 C -0.247 4.247 15 C 0.024 3.976 16 C -0.140 4.140 17 C -0.718 4.718 18 S 2.606 3.394 19 O -0.969 6.969 20 O -0.969 6.969 21 C -0.744 4.744 22 C -0.111 4.111 23 H 0.149 0.851 24 H 0.094 0.906 25 H 0.151 0.849 26 H 0.137 0.863 27 H 0.127 0.873 28 H 0.120 0.880 29 H 0.211 0.789 30 H 0.167 0.833 31 H 0.128 0.872 32 H 0.088 0.912 33 H 0.155 0.845 34 H 0.180 0.820 35 H 0.151 0.849 36 H 0.142 0.858 37 H 0.106 0.894 38 H 0.201 0.799 39 H 0.169 0.831 40 H 0.163 0.837 41 H 0.183 0.817 42 H 0.102 0.898 43 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges 8.545 -12.265 -12.925 19.761 hybrid contribution -1.890 1.403 1.790 2.956 sum 6.656 -10.862 -11.136 16.920 Atomic orbital electron populations 1.90609 1.18050 1.90383 1.62128 1.17953 0.85952 0.85897 0.75771 1.90702 1.74291 1.35238 1.62880 1.22183 0.98087 0.98938 0.98249 1.20267 0.80513 0.83617 0.81829 1.90470 1.66340 1.47453 1.39120 1.47762 1.46271 1.23084 1.15917 1.22970 0.99132 0.91956 0.90606 1.21735 0.89304 1.07529 0.95526 1.22702 0.98411 0.95214 1.06674 1.31512 0.39045 0.98032 0.96320 1.93309 1.28217 1.55208 1.76568 1.93993 1.34509 1.52888 1.82137 1.22805 0.97870 1.02303 1.01729 1.21877 0.80927 0.87990 1.06838 1.21541 0.98936 0.94525 0.99039 1.30142 1.15586 1.05439 1.20586 1.07716 0.77481 0.73972 0.80199 1.93535 1.53475 1.63966 1.85920 1.93531 1.83616 1.33017 1.86703 1.30581 1.18421 1.06088 1.19294 1.20747 0.99945 0.94140 0.96275 0.85124 0.90594 0.84937 0.86273 0.87310 0.87967 0.78870 0.83256 0.87203 0.91244 0.84485 0.82005 0.84944 0.85758 0.89360 0.79894 0.83082 0.83711 0.81680 0.89807 0.92291 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.70 -37.46 13.30 19.07 0.25 -37.21 16 2 C 0.51 25.41 4.73 71.24 0.34 25.75 16 3 O -0.71 -41.72 17.73 19.05 0.34 -41.38 16 4 C -0.17 -6.13 0.43 -53.94 -0.02 -6.16 16 5 C 0.55 17.19 3.72 87.66 0.33 17.51 16 6 O -0.55 -19.31 12.82 -3.02 -0.04 -19.35 16 7 N -0.60 -12.56 1.83 -818.07 -1.49 -14.06 16 8 C 0.07 1.31 3.69 86.49 0.32 1.63 16 9 C -0.10 -1.36 5.71 30.23 0.17 -1.19 16 10 C -0.19 -4.71 3.85 29.76 0.11 -4.60 16 11 C 0.37 8.17 4.82 28.62 0.14 8.31 16 12 O -0.70 -29.91 17.78 -127.47 -2.27 -32.18 16 13 O -0.81 -42.21 17.50 -127.47 -2.23 -44.44 16 14 C -0.21 -4.31 5.74 29.41 0.17 -4.14 16 15 C 0.15 1.85 5.33 87.39 0.47 2.32 16 16 C -0.10 -2.73 3.91 30.45 0.12 -2.61 16 17 C -0.59 -10.63 6.07 71.97 0.44 -10.19 16 18 S 2.42 62.37 5.31 -56.49 -0.30 62.07 16 19 O -0.97 -31.57 17.94 -127.40 -2.29 -33.86 16 20 O -0.97 -28.63 18.10 -127.40 -2.31 -30.94 16 21 C -0.61 -17.58 5.98 71.99 0.43 -17.15 16 22 C -0.07 -2.64 4.30 30.47 0.13 -2.51 16 23 H 0.13 0.93 7.52 -2.39 -0.02 0.91 16 24 H 0.08 2.18 3.08 -2.39 -0.01 2.17 16 25 H 0.13 0.18 7.32 -2.39 -0.02 0.16 16 26 H 0.12 1.47 8.14 -2.39 -0.02 1.45 16 27 H 0.11 2.94 7.77 -2.39 -0.02 2.92 16 28 H 0.10 3.69 4.66 -2.39 -0.01 3.68 16 29 H 0.19 1.77 7.35 -2.39 -0.02 1.75 16 30 H 0.33 14.15 9.20 -74.06 -0.68 13.47 16 31 H 0.30 14.72 7.46 -74.06 -0.55 14.16 16 32 H 0.07 2.21 8.14 -2.39 -0.02 2.19 16 33 H 0.14 2.41 8.14 -2.38 -0.02 2.40 16 34 H 0.16 -0.05 8.06 -2.39 -0.02 -0.07 16 35 H 0.13 1.58 7.41 -2.38 -0.02 1.56 16 36 H 0.12 2.70 4.34 -2.39 -0.01 2.69 16 37 H 0.09 2.63 8.01 -2.39 -0.02 2.61 16 38 H 0.18 1.80 8.14 -2.39 -0.02 1.78 16 39 H 0.15 2.06 6.57 -2.39 -0.02 2.05 16 40 H 0.14 3.58 8.14 -2.39 -0.02 3.56 16 41 H 0.17 4.77 4.92 -2.90 -0.01 4.75 16 42 H 0.08 3.11 8.01 -2.39 -0.02 3.09 16 43 H 0.06 2.43 8.09 -2.39 -0.02 2.41 16 Total: -1.00 -105.93 331.07 -8.75 -114.68 By element: Atomic # 1 Polarization: 71.24 SS G_CDS: -1.56 Total: 69.68 kcal Atomic # 6 Polarization: 3.84 SS G_CDS: 3.14 Total: 6.97 kcal Atomic # 7 Polarization: -12.56 SS G_CDS: -1.49 Total: -14.06 kcal Atomic # 8 Polarization: -230.81 SS G_CDS: -8.54 Total: -239.35 kcal Atomic # 16 Polarization: 62.37 SS G_CDS: -0.30 Total: 62.07 kcal Total: -105.93 -8.75 -114.68 kcal The number of atoms in the molecule is 43 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. REAL300009850728.mol2 44 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 -65.356 kcal (2) G-P(sol) polarization free energy of solvation -105.932 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -171.288 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.750 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.683 kcal (6) G-S(sol) free energy of system = (1) + (5) -180.039 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.17 seconds