Wall clock time and date at job start Mon Jan 13 2020 18:44:01 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 1.21279 * 1 3 3 C 1.50702 * 119.99557 * 2 1 4 4 C 1.52997 * 109.47363 * 0.02562 * 3 2 1 5 5 O 1.42668 * 109.70084 * 295.01652 * 4 3 2 6 Xx 1.42105 * 108.79028 * 240.29616 * 5 4 3 7 6 O 1.41999 * 126.47370 * 179.87006 * 6 5 4 8 7 C 1.57023 * 107.04721 * 359.60715 * 6 5 4 9 8 C 1.39046 * 132.98263 * 180.26647 * 8 6 5 10 9 C 1.38104 * 119.71586 * 179.97438 * 9 8 6 11 10 C 1.38351 * 120.05598 * 0.02562 * 10 9 8 12 11 C 1.38410 * 120.37914 * 359.97438 * 11 10 9 13 12 C 1.37934 * 120.07631 * 0.04007 * 12 11 10 14 13 N 1.34771 * 120.00239 * 179.97438 * 2 1 3 15 14 C 1.46931 * 120.62911 * 179.97438 * 14 2 1 16 15 C 1.53188 * 108.77404 * 126.37432 * 15 14 2 17 16 C 1.53043 * 109.31511 * 54.63038 * 16 15 14 18 17 C 1.53037 * 109.54220 * 298.63820 * 17 16 15 19 18 C 1.50699 * 109.50078 * 181.31390 * 18 17 16 20 19 N 1.32108 * 126.52979 * 299.68868 * 19 18 17 21 20 N 1.28944 * 107.63747 * 179.86899 * 20 19 18 22 21 N 1.28793 * 108.89189 * 0.39861 * 21 20 19 23 22 N 1.28944 * 108.88938 * 359.74815 * 22 21 20 24 23 C 1.46924 * 120.63220 * 359.72262 * 14 2 1 25 24 H 1.08997 * 109.47341 * 240.00226 * 3 2 1 26 25 H 1.09000 * 109.47173 * 119.99970 * 3 2 1 27 26 H 1.09001 * 109.46855 * 54.94803 * 4 3 2 28 27 H 0.96700 * 114.00257 * 359.68760 * 7 6 5 29 28 H 1.08005 * 120.14118 * 359.97438 * 9 8 6 30 29 H 1.07997 * 119.97652 * 179.97438 * 10 9 8 31 30 H 1.08000 * 119.81407 * 180.02562 * 11 10 9 32 31 H 1.08003 * 119.96146 * 180.02562 * 12 11 10 33 32 H 1.09003 * 109.58494 * 246.16006 * 15 14 2 34 33 H 1.09000 * 109.58719 * 6.44519 * 15 14 2 35 34 H 1.08998 * 109.50198 * 174.58775 * 16 15 14 36 35 H 1.09002 * 109.49666 * 294.65032 * 16 15 14 37 36 H 1.09005 * 109.45186 * 58.66057 * 17 16 15 38 37 H 1.09001 * 109.46024 * 178.62940 * 17 16 15 39 38 H 1.08997 * 109.49449 * 301.38026 * 18 17 16 40 39 H 1.09003 * 109.58472 * 353.41645 * 24 14 2 41 40 H 1.09003 * 109.58660 * 113.83971 * 24 14 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 6 0.9719 2.4680 0.0006 5 8 0.2272 2.4647 -1.2162 6 8 -0.0964 4.0799 -3.1453 7 6 1.4344 4.5363 -1.0049 8 6 1.9988 5.7986 -1.1510 9 6 2.8427 6.2885 -0.1737 10 6 3.1245 5.5248 0.9450 11 6 2.5644 4.2678 1.0936 12 6 1.7203 3.7681 0.1239 13 7 1.8867 -1.1671 0.0005 14 6 3.3559 -1.1832 0.0000 15 6 3.8399 -2.0479 1.1681 16 6 3.1961 -3.4331 1.0734 17 6 1.6748 -3.2982 1.1703 18 6 1.0436 -4.6652 1.1093 19 7 1.1380 -5.5314 0.1162 20 7 0.4627 -6.5791 0.4461 21 7 -0.0570 -6.3911 1.6095 22 7 0.2858 -5.2236 2.0361 23 6 1.1662 -2.4476 0.0072 24 1 2.5928 1.3630 -0.8900 25 1 2.5928 1.3630 0.8900 26 1 0.2876 2.3604 0.8422 27 1 -0.6787 3.4170 -3.5412 28 1 1.7782 6.3935 -2.0251 29 1 3.2837 7.2683 -0.2831 30 1 3.7846 5.9119 1.7071 31 1 2.7887 3.6776 1.9698 32 1 3.7164 -1.6029 -0.9392 33 1 3.7325 -0.1667 0.1144 34 1 4.9245 -2.1469 1.1226 35 1 3.5567 -1.5783 2.1102 36 1 3.4601 -3.8917 0.1204 37 1 3.5577 -4.0582 1.8898 38 1 1.4115 -2.8176 2.1125 39 1 0.0984 -2.2654 0.1289 40 1 1.3448 -2.9723 -0.9314 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019749568.mol2 41 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 18:44:01 Heat of formation + Delta-G solvation = 123.487719 kcal Electronic energy + Delta-G solvation = -27696.304305 eV Core-core repulsion = 23553.533930 eV Total energy + Delta-G solvation = -4142.770375 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 10.69 seconds Orbital eigenvalues (eV) -43.45163 -41.46220 -40.79118 -38.68405 -36.74223 -34.75285 -32.94549 -32.84194 -32.76031 -32.59735 -31.77363 -31.34950 -30.05060 -26.70678 -25.45832 -24.61998 -23.51311 -23.13845 -22.54845 -21.93851 -20.95573 -19.82738 -18.58412 -17.45600 -17.22844 -17.10480 -16.60883 -16.41378 -16.04050 -15.90011 -15.59339 -15.37134 -15.29519 -15.20174 -14.82178 -14.57610 -14.29720 -14.19174 -14.02204 -13.88379 -13.62196 -13.47035 -12.87161 -12.81462 -12.41600 -12.26651 -11.99382 -11.87957 -11.63445 -11.26934 -11.10733 -11.02362 -10.86372 -10.75554 -10.74476 -10.63756 -10.30226 -10.06432 -9.80294 -9.63976 -6.82678 -2.80477 -0.54429 -0.27276 1.60167 1.81543 2.08048 2.13074 2.19418 2.82170 2.86471 3.40827 3.48747 3.52357 3.76113 3.76723 3.80599 3.87277 3.96256 4.05949 4.10477 4.13335 4.24164 4.27921 4.34438 4.49789 4.58018 4.63746 4.70037 4.74271 4.77343 4.79775 4.85736 4.95954 5.05219 5.08604 5.19146 5.27166 5.34496 5.41842 5.44563 5.49021 5.57890 5.89765 6.23352 6.41967 6.47770 7.16171 8.96311 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.023269 B = 0.003027 C = 0.002830 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1203.019714 B = 9248.124971 C = 9892.920119 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.593 6.593 2 C 0.505 3.495 3 C -0.142 4.142 4 C 0.110 3.890 5 O -0.460 6.460 6 O -0.789 6.789 7 C 0.261 3.739 8 C -0.119 4.119 9 C -0.044 4.044 10 C -0.066 4.066 11 C -0.058 4.058 12 C -0.075 4.075 13 N -0.608 5.608 14 C 0.099 3.901 15 C -0.118 4.118 16 C -0.102 4.102 17 C 0.023 3.977 18 C 0.072 3.928 19 N -0.397 5.397 20 N -0.220 5.220 21 N -0.220 5.220 22 N -0.414 5.414 23 C 0.140 3.860 24 H 0.114 0.886 25 H 0.160 0.840 26 H 0.102 0.898 27 H 0.322 0.678 28 H 0.177 0.823 29 H 0.217 0.783 30 H 0.215 0.785 31 H 0.210 0.790 32 H 0.075 0.925 33 H 0.134 0.866 34 H 0.117 0.883 35 H 0.081 0.919 36 H 0.057 0.943 37 H 0.055 0.945 38 H 0.077 0.923 39 H 0.045 0.955 40 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.407 36.544 6.131 43.303 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 -0.473 6.473 2 C 0.295 3.705 3 C -0.181 4.181 4 C 0.046 3.954 5 O -0.407 6.407 6 O -0.618 6.618 7 C 0.253 3.747 8 C -0.137 4.137 9 C -0.061 4.061 10 C -0.083 4.083 11 C -0.075 4.075 12 C -0.076 4.076 13 N -0.340 5.340 14 C -0.022 4.022 15 C -0.156 4.156 16 C -0.141 4.141 17 C 0.000 4.000 18 C -0.212 4.212 19 N -0.261 5.261 20 N -0.212 5.212 21 N -0.212 5.212 22 N -0.277 5.277 23 C 0.015 3.985 24 H 0.133 0.867 25 H 0.178 0.822 26 H 0.118 0.882 27 H 0.154 0.846 28 H 0.194 0.806 29 H 0.234 0.766 30 H 0.232 0.768 31 H 0.227 0.773 32 H 0.093 0.907 33 H 0.152 0.848 34 H 0.135 0.865 35 H 0.100 0.900 36 H 0.076 0.924 37 H 0.073 0.927 38 H 0.095 0.905 39 H 0.064 0.936 40 H 0.074 0.926 Dipole moment (debyes) X Y Z Total from point charges 21.636 36.026 6.180 42.475 hybrid contribution -2.114 -1.409 -1.529 2.965 sum 19.522 34.617 4.651 40.013 Atomic orbital electron populations 1.90725 1.17074 1.87899 1.51566 1.21444 0.87721 0.86571 0.74740 1.22372 0.98963 0.88895 1.07904 1.20484 0.92873 0.89478 0.92516 1.95167 1.57102 1.59188 1.29221 1.93361 1.69898 1.43310 1.55224 1.30120 0.82301 0.92061 0.70182 1.22314 0.96383 0.90881 1.04093 1.22074 0.92778 1.02467 0.88791 1.22357 0.96663 0.91167 0.98115 1.21765 0.91765 0.97422 0.96583 1.22309 0.99449 0.95024 0.90796 1.48262 1.08791 1.04164 1.72832 1.22229 0.76351 1.03847 0.99777 1.21924 1.02100 0.92485 0.99054 1.21486 0.91100 0.99561 1.01953 1.19371 0.96524 0.85552 0.98514 1.25981 1.03568 1.00761 0.90867 1.74521 1.22682 1.00436 1.28434 1.77882 1.12698 1.20454 1.10140 1.77883 1.23794 1.11581 1.07956 1.74572 1.17892 1.04703 1.30544 1.21001 0.95915 0.83981 0.97646 0.86740 0.82221 0.88165 0.84558 0.80586 0.76626 0.76850 0.77302 0.90695 0.84772 0.86462 0.90008 0.92378 0.92664 0.90454 0.93602 0.92594 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 152. 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 -0.59 -27.65 14.84 10.66 0.16 -27.49 16 2 C 0.50 16.84 7.58 87.66 0.66 17.51 16 3 C -0.14 -2.71 3.74 29.85 0.11 -2.60 16 4 C 0.11 2.69 3.11 29.79 0.09 2.78 16 5 O -0.46 -18.90 13.94 -121.96 -1.70 -20.60 16 6 O -0.79 -36.68 18.54 -128.58 -2.38 -39.07 16 7 C 0.26 4.54 10.28 22.77 0.23 4.78 16 8 C -0.12 -0.63 10.09 22.43 0.23 -0.41 16 9 C -0.04 0.29 10.04 22.26 0.22 0.52 16 10 C -0.07 0.62 10.04 22.34 0.22 0.84 16 11 C -0.06 0.18 10.04 22.24 0.22 0.41 16 12 C -0.08 -0.83 5.56 -19.69 -0.11 -0.94 16 13 N -0.61 -19.01 2.98 -819.66 -2.44 -21.46 16 14 C 0.10 1.83 6.34 86.36 0.55 2.37 16 15 C -0.12 -2.20 6.08 30.67 0.19 -2.01 16 16 C -0.10 -3.36 5.15 30.62 0.16 -3.20 16 17 C 0.02 1.00 2.80 -11.59 -0.03 0.97 16 18 C 0.07 4.15 6.88 138.59 0.95 5.10 16 19 N -0.40 -24.76 12.43 -51.30 -0.64 -25.40 16 20 N -0.22 -14.70 13.47 37.02 0.50 -14.20 16 21 N -0.22 -14.85 13.47 37.02 0.50 -14.35 16 22 N -0.41 -26.49 12.43 -51.30 -0.64 -27.13 16 23 C 0.14 5.97 5.67 86.23 0.49 6.46 16 24 H 0.11 1.92 7.94 -2.39 -0.02 1.90 16 25 H 0.16 0.96 7.70 -2.39 -0.02 0.94 16 26 H 0.10 2.64 7.95 -2.39 -0.02 2.62 16 27 H 0.32 14.82 9.30 -74.06 -0.69 14.13 16 28 H 0.18 0.91 8.06 -2.91 -0.02 0.89 16 29 H 0.22 -3.25 8.06 -2.91 -0.02 -3.27 16 30 H 0.21 -3.89 8.06 -2.91 -0.02 -3.91 16 31 H 0.21 -2.15 8.06 -2.91 -0.02 -2.17 16 32 H 0.07 1.40 8.14 -2.39 -0.02 1.38 16 33 H 0.13 1.09 5.93 -2.39 -0.01 1.08 16 34 H 0.12 1.35 8.14 -2.39 -0.02 1.33 16 35 H 0.08 1.35 8.14 -2.39 -0.02 1.33 16 36 H 0.06 2.06 8.14 -2.38 -0.02 2.04 16 37 H 0.05 1.89 8.14 -2.39 -0.02 1.88 16 38 H 0.08 3.30 8.14 -2.39 -0.02 3.29 16 39 H 0.05 2.33 7.01 -2.39 -0.02 2.31 16 40 H 0.06 2.56 8.14 -2.39 -0.02 2.54 16 Total: -1.00 -125.37 340.54 -3.46 -128.83 By element: Atomic # 1 Polarization: 29.30 SS G_CDS: -1.01 Total: 28.29 kcal Atomic # 6 Polarization: 28.38 SS G_CDS: 4.19 Total: 32.57 kcal Atomic # 7 Polarization: -99.82 SS G_CDS: -2.72 Total: -102.53 kcal Atomic # 8 Polarization: -83.23 SS G_CDS: -3.93 Total: -87.16 kcal Total: -125.37 -3.46 -128.83 kcal The number of atoms in the molecule is 40 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. REAL300019749568.mol2 41 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 252.320 kcal (2) G-P(sol) polarization free energy of solvation -125.374 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 126.945 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.458 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.832 kcal (6) G-S(sol) free energy of system = (1) + (5) 123.488 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.69 seconds