Wall clock time and date at job start Fri Jan 17 2020 01:30:16 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= 0 * 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 1.21915 * 1 3 3 O 1.21923 * 120.00113 * 2 1 4 4 C 1.50704 * 120.00228 * 179.97438 * 2 1 3 5 5 C 1.54788 * 113.43844 * 297.12626 * 4 2 1 6 6 O 1.43298 * 107.20180 * 213.16134 * 5 4 2 7 7 C 1.47936 * 109.09955 * 358.76727 * 6 5 4 8 8 C 1.52998 * 113.07267 * 149.33605 * 7 6 5 9 9 N 1.46896 * 109.47131 * 67.00485 * 8 7 6 10 10 H 1.00909 * 109.47120 * 300.00030 * 9 8 7 11 11 H 1.00899 * 109.47439 * 59.99599 * 9 8 7 12 12 C 1.46899 * 109.47161 * 180.02562 * 9 8 7 13 13 C 1.50708 * 109.47183 * 179.97438 * 12 9 8 14 14 C 1.37950 * 120.06068 * 259.99934 * 13 12 9 15 15 C 1.38395 * 120.12289 * 179.97438 * 14 13 12 16 16 C 1.38342 * 120.24481 * 0.03669 * 15 14 13 17 17 C 1.38000 * 120.11941 * 359.97438 * 16 15 14 18 18 C 1.39368 * 119.87657 * 359.72196 * 17 16 15 19 Xx 1.57006 * 120.12059 * 180.27571 * 18 17 16 20 19 O 1.41996 * 119.99788 * 180.27604 * 19 18 17 21 20 O 1.41995 * 119.99909 * 0.27348 * 19 18 17 22 21 C 1.55194 * 104.19002 * 26.26764 * 7 6 5 23 22 C 1.53892 * 107.07012 * 273.54922 * 7 6 5 24 23 C 1.52983 * 109.20425 * 45.44570 * 23 7 6 25 24 C 1.53057 * 110.34313 * 54.61290 * 24 23 7 26 25 H 1.09001 * 109.89648 * 332.56239 * 5 4 2 27 26 H 1.09000 * 109.89446 * 93.59610 * 5 4 2 28 27 H 1.08997 * 109.47385 * 187.00113 * 8 7 6 29 28 H 1.09004 * 109.47234 * 307.00133 * 8 7 6 30 29 H 1.08997 * 109.47096 * 299.99469 * 12 9 8 31 30 H 1.09001 * 109.47786 * 59.99906 * 12 9 8 32 31 H 1.08005 * 119.94228 * 359.97213 * 14 13 12 33 32 H 1.07994 * 119.87654 * 180.02562 * 15 14 13 34 33 H 1.07997 * 119.94311 * 179.97438 * 16 15 14 35 34 H 1.08002 * 120.06214 * 180.02562 * 17 16 15 36 35 H 0.96698 * 114.00120 * 179.97438 * 20 19 18 37 36 H 0.96706 * 113.99793 * 180.02562 * 21 19 18 38 37 H 1.08997 * 111.31838 * 202.81756 * 22 7 6 39 38 H 1.09000 * 111.34339 * 78.09126 * 22 7 6 40 39 H 1.09002 * 109.52443 * 285.50971 * 23 7 6 41 40 H 1.08995 * 109.52472 * 165.38118 * 23 7 6 42 41 H 1.08996 * 109.32574 * 174.88045 * 24 23 7 43 42 H 1.08999 * 109.32425 * 294.34157 * 24 23 7 44 43 H 1.08992 * 109.59513 * 64.63780 * 25 24 23 45 44 H 1.09003 * 109.59382 * 185.09799 * 25 24 23 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.7198 -2.1615 1.2649 6 8 2.9334 -2.8694 1.5470 7 6 3.9396 -2.5355 0.5152 8 6 5.3754 -2.5773 1.0420 9 7 5.7325 -3.9613 1.3810 10 1 5.1036 -4.3068 2.0905 11 1 5.6597 -4.5389 0.5570 12 6 7.1108 -4.0013 1.8875 13 6 7.4770 -5.4211 2.2358 14 6 7.4363 -5.8430 3.5486 15 6 7.7718 -7.1466 3.8699 16 6 8.1503 -8.0334 2.8779 17 6 8.1948 -7.6220 1.5614 18 6 7.8519 -6.3121 1.2314 19 8 7.5500 -4.5029 -0.5979 20 8 8.2769 -6.7494 -1.2863 21 6 3.5183 -1.1283 0.0143 22 6 3.7203 -3.5048 -0.6599 23 6 2.2245 -3.5907 -0.9689 24 6 1.6510 -2.1933 -1.2159 25 1 1.4630 -1.5161 2.1049 26 1 0.9104 -2.8674 1.0789 27 1 6.0547 -2.2042 0.2756 28 1 5.4540 -1.9532 1.9323 29 1 7.7904 -3.6280 1.1213 30 1 7.1892 -3.3774 2.7778 31 1 7.1420 -5.1547 4.3272 32 1 7.7381 -7.4728 4.8989 33 1 8.4116 -9.0495 3.1341 34 1 8.4901 -8.3152 0.7876 35 1 7.6062 -4.3058 -1.5429 36 1 8.2734 -6.3676 -2.1748 37 1 3.9043 -0.9318 -0.9860 38 1 3.8227 -0.3505 0.7145 39 1 4.0943 -4.4929 -0.3917 40 1 4.2532 -3.1395 -1.5377 41 1 2.0743 -4.2044 -1.8571 42 1 1.7077 -4.0489 -0.1256 43 1 2.1031 -1.7656 -2.1107 44 1 0.5707 -2.2591 -1.3451 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018693550.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:30:16 Heat of formation + Delta-G solvation = 21.684927 kcal Electronic energy + Delta-G solvation = -28930.785079 eV Core-core repulsion = 24778.962146 eV Total energy + Delta-G solvation = -4151.822933 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.173 amu Computer time = 1.28 seconds Orbital eigenvalues (eV) -42.62895 -41.48715 -39.99543 -39.04724 -35.44301 -35.07456 -34.29539 -33.12371 -32.54706 -32.48678 -32.09110 -31.75025 -28.01249 -27.05267 -26.34923 -24.31612 -24.01513 -23.01577 -22.42542 -21.29434 -19.93379 -19.72424 -18.53174 -17.68211 -17.42816 -17.18258 -16.89179 -16.74554 -16.01754 -15.98148 -15.78000 -15.73223 -15.56789 -15.41174 -15.03400 -14.78718 -14.73532 -14.39287 -14.21990 -13.90530 -13.86667 -13.67527 -13.44105 -13.19657 -13.09451 -12.81286 -12.69507 -12.22629 -11.82206 -11.54735 -11.32300 -11.30347 -11.15324 -10.76832 -10.74565 -10.73339 -10.46253 -10.37031 -10.09755 -9.61130 -6.53010 -3.02214 -0.79668 -0.44072 1.00942 1.99497 2.13566 2.41670 2.72942 2.78157 2.91955 3.06972 3.19451 3.26865 3.37484 3.45008 3.64285 3.70377 3.78604 3.81677 3.90636 3.92261 4.02634 4.03623 4.09738 4.15184 4.24724 4.35164 4.42346 4.44983 4.51799 4.54307 4.62999 4.65255 4.68013 4.77048 4.82533 4.87323 4.93386 4.98951 5.02307 5.05746 5.19180 5.22593 5.30041 5.49916 6.41113 6.59205 7.95913 8.23237 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.741 6.741 2 C 0.483 3.517 3 O -0.731 6.731 4 C -0.158 4.158 5 C 0.095 3.905 6 O -0.363 6.363 7 C 0.082 3.918 8 C 0.043 3.957 9 N -0.493 5.493 10 H 0.442 0.558 11 H 0.429 0.571 12 C 0.048 3.952 13 C -0.121 4.121 14 C -0.028 4.028 15 C -0.091 4.091 16 C -0.038 4.038 17 C -0.130 4.130 18 C 0.326 3.674 19 O -0.707 6.707 20 O -0.753 6.753 21 C -0.108 4.108 22 C -0.130 4.130 23 C -0.116 4.116 24 C -0.105 4.105 25 H 0.043 0.957 26 H 0.075 0.925 27 H 0.161 0.839 28 H 0.170 0.830 29 H 0.152 0.848 30 H 0.198 0.802 31 H 0.230 0.770 32 H 0.199 0.801 33 H 0.193 0.807 34 H 0.162 0.838 35 H 0.347 0.653 36 H 0.332 0.668 37 H 0.087 0.913 38 H 0.072 0.928 39 H 0.103 0.897 40 H 0.094 0.906 41 H 0.081 0.919 42 H 0.075 0.925 43 H 0.054 0.946 44 H 0.035 0.965 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.825 -24.963 16.692 39.606 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 -0.659 6.659 2 C 0.322 3.678 3 O -0.649 6.649 4 C -0.160 4.160 5 C 0.018 3.982 6 O -0.283 6.283 7 C 0.043 3.957 8 C -0.080 4.080 9 N 0.011 4.989 10 H 0.277 0.723 11 H 0.266 0.734 12 C -0.073 4.073 13 C -0.122 4.122 14 C -0.045 4.045 15 C -0.108 4.108 16 C -0.055 4.055 17 C -0.148 4.148 18 C 0.319 3.681 19 O -0.541 6.541 20 O -0.583 6.583 21 C -0.146 4.146 22 C -0.168 4.168 23 C -0.153 4.153 24 C -0.143 4.143 25 H 0.061 0.939 26 H 0.094 0.906 27 H 0.179 0.821 28 H 0.187 0.813 29 H 0.169 0.831 30 H 0.215 0.785 31 H 0.246 0.754 32 H 0.216 0.784 33 H 0.210 0.790 34 H 0.180 0.820 35 H 0.185 0.815 36 H 0.167 0.833 37 H 0.106 0.894 38 H 0.091 0.909 39 H 0.122 0.878 40 H 0.112 0.888 41 H 0.099 0.901 42 H 0.094 0.906 43 H 0.073 0.927 44 H 0.054 0.946 Dipole moment (debyes) X Y Z Total from point charges 25.809 -24.977 18.303 40.311 hybrid contribution -0.941 0.773 -3.475 3.682 sum 24.868 -24.204 14.828 37.737 Atomic orbital electron populations 1.90627 1.20618 1.91510 1.63180 1.18851 0.85827 0.88137 0.74994 1.90598 1.74256 1.37092 1.62989 1.23319 0.97956 0.96894 0.97867 1.22561 0.87424 0.93428 0.94760 1.88915 1.21880 1.67721 1.49827 1.23720 0.88950 0.94606 0.88385 1.23445 0.93053 0.81796 1.09731 1.44150 1.16261 1.16925 1.21585 0.72343 0.73379 1.22772 0.81975 0.93989 1.08566 1.20551 1.07282 0.96335 0.87991 1.22289 0.94451 0.98042 0.89698 1.22433 0.92784 0.92438 1.03119 1.22031 0.94987 1.03598 0.84928 1.22140 1.00645 0.93720 0.98250 1.29065 1.07833 0.91141 0.40106 1.92979 1.95617 1.39965 1.25587 1.93406 1.95036 1.42604 1.27278 1.22971 0.92374 0.96229 1.03016 1.22272 0.96578 0.99820 0.98087 1.21546 0.96574 0.94058 1.03110 1.21713 1.00123 0.96437 0.96013 0.93874 0.90647 0.82088 0.81255 0.83101 0.78477 0.75355 0.78358 0.78974 0.82030 0.81467 0.83306 0.89432 0.90883 0.87840 0.88751 0.90085 0.90648 0.92718 0.94600 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -39.22 17.91 19.07 0.34 -38.88 16 2 C 0.48 20.89 7.03 71.24 0.50 21.39 16 3 O -0.73 -36.57 17.05 19.05 0.32 -36.24 16 4 C -0.16 -3.27 1.04 -51.08 -0.05 -3.32 16 5 C 0.10 1.16 6.12 72.59 0.44 1.61 16 6 O -0.36 1.76 10.39 -148.98 -1.55 0.21 16 7 C 0.08 -0.90 1.21 -9.74 -0.01 -0.91 16 8 C 0.04 -1.18 5.11 86.30 0.44 -0.74 16 9 N -0.49 17.61 1.49 -517.93 -0.77 16.84 16 10 H 0.44 -18.15 8.49 -89.69 -0.76 -18.92 16 11 H 0.43 -13.76 5.04 -89.70 -0.45 -14.21 16 12 C 0.05 -1.79 4.64 85.56 0.40 -1.39 16 13 C -0.12 4.12 5.38 -19.65 -0.11 4.01 16 14 C -0.03 1.09 9.66 22.24 0.21 1.31 16 15 C -0.09 3.31 10.04 22.33 0.22 3.53 16 16 C -0.04 1.18 10.03 22.24 0.22 1.40 16 17 C -0.13 2.99 9.75 22.49 0.22 3.21 16 18 C 0.33 -7.36 9.76 22.82 0.22 -7.13 16 19 O -0.71 10.28 12.33 -127.47 -1.57 8.71 16 20 O -0.75 -2.37 17.25 -127.47 -2.20 -4.57 16 21 C -0.11 -0.74 4.86 32.23 0.16 -0.58 16 22 C -0.13 1.44 4.94 30.89 0.15 1.59 16 23 C -0.12 -0.06 5.52 30.61 0.17 0.10 16 24 C -0.10 -1.63 4.99 30.96 0.15 -1.48 16 25 H 0.04 0.78 7.99 -2.39 -0.02 0.76 16 26 H 0.08 0.94 6.72 -2.39 -0.02 0.93 16 27 H 0.16 -4.67 8.14 -2.39 -0.02 -4.69 16 28 H 0.17 -5.46 8.14 -2.38 -0.02 -5.48 16 29 H 0.15 -4.75 5.80 -2.39 -0.01 -4.77 16 30 H 0.20 -9.28 8.00 -2.39 -0.02 -9.30 16 31 H 0.23 -10.99 8.03 -2.91 -0.02 -11.01 16 32 H 0.20 -8.10 8.06 -2.91 -0.02 -8.12 16 33 H 0.19 -6.55 8.06 -2.91 -0.02 -6.57 16 34 H 0.16 -2.83 7.77 -2.91 -0.02 -2.85 16 35 H 0.35 -4.11 8.90 -74.06 -0.66 -4.77 16 36 H 0.33 0.45 8.90 -74.05 -0.66 -0.21 16 37 H 0.09 0.58 7.71 -2.39 -0.02 0.56 16 38 H 0.07 0.74 7.89 -2.39 -0.02 0.72 16 39 H 0.10 -2.10 6.39 -2.39 -0.02 -2.11 16 40 H 0.09 -1.06 8.00 -2.39 -0.02 -1.08 16 41 H 0.08 -0.10 8.14 -2.39 -0.02 -0.12 16 42 H 0.07 0.04 5.99 -2.39 -0.01 0.02 16 43 H 0.05 0.88 7.95 -2.39 -0.02 0.86 16 44 H 0.04 0.82 8.08 -2.39 -0.02 0.80 16 Total: 0.00 -115.93 344.71 -4.95 -120.88 By element: Atomic # 1 Polarization: -86.69 SS G_CDS: -2.88 Total: -89.56 kcal Atomic # 6 Polarization: 19.26 SS G_CDS: 3.35 Total: 22.61 kcal Atomic # 7 Polarization: 17.61 SS G_CDS: -0.77 Total: 16.84 kcal Atomic # 8 Polarization: -66.11 SS G_CDS: -4.65 Total: -70.76 kcal Total: -115.93 -4.95 -120.88 kcal The number of atoms in the molecule is 44 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. REAL300018693550.mol2 45 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 142.562 kcal (2) G-P(sol) polarization free energy of solvation -115.925 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 26.637 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.952 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.877 kcal (6) G-S(sol) free energy of system = (1) + (5) 21.685 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.28 seconds