Wall clock time and date at job start Thu Jan 16 2020 23:59:45 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 1.21925 * 1 3 3 O 1.21922 * 119.99635 * 2 1 4 4 C 1.50693 * 120.00542 * 180.02562 * 2 1 3 5 5 C 1.53006 * 109.47173 * 270.00274 * 4 2 1 6 6 C 1.52997 * 109.46587 * 295.01280 * 5 4 2 7 7 C 1.53174 * 109.54409 * 293.42732 * 6 5 4 8 8 C 1.53089 * 109.16820 * 183.15580 * 7 6 5 9 9 O 1.42907 * 109.41589 * 57.60905 * 8 7 6 10 10 C 1.42906 * 114.09441 * 298.84944 * 9 8 7 11 11 C 1.53085 * 109.41919 * 61.15656 * 10 9 8 12 12 N 1.46906 * 109.47027 * 29.99832 * 4 2 1 13 13 H 1.00902 * 109.46974 * 305.18897 * 12 4 2 14 14 H 1.00902 * 109.46914 * 185.19222 * 12 4 2 15 15 C 1.46900 * 109.47080 * 65.19141 * 12 4 2 16 16 C 1.50700 * 109.47119 * 180.02562 * 15 12 4 17 17 C 1.38347 * 119.93624 * 270.02213 * 16 15 12 18 18 C 1.38398 * 120.24153 * 180.02562 * 17 16 15 19 19 C 1.37952 * 120.11935 * 359.69259 * 18 17 16 20 20 C 1.39408 * 119.88167 * 0.53670 * 19 18 17 21 Xx 1.57000 * 120.12600 * 179.76699 * 20 19 18 22 21 O 1.41998 * 120.00046 * 179.72268 * 21 20 19 23 22 O 1.42003 * 119.99623 * 359.72249 * 21 20 19 24 23 C 1.37997 * 119.93972 * 89.99949 * 16 15 12 25 24 H 1.08997 * 109.47452 * 149.99966 * 4 2 1 26 25 H 1.08995 * 109.47038 * 55.00564 * 5 4 2 27 26 H 1.08996 * 109.47065 * 175.01382 * 5 4 2 28 27 H 1.09000 * 109.54904 * 53.70268 * 6 5 4 29 28 H 1.09000 * 109.52811 * 303.06460 * 7 6 5 30 29 H 1.09004 * 109.52053 * 63.24922 * 7 6 5 31 30 H 1.09005 * 109.48319 * 297.62920 * 8 7 6 32 31 H 1.08995 * 109.48669 * 177.59746 * 8 7 6 33 32 H 1.08993 * 109.47967 * 301.16588 * 10 9 8 34 33 H 1.09004 * 109.48532 * 181.14423 * 10 9 8 35 34 H 1.09003 * 109.52663 * 182.48508 * 11 10 9 36 35 H 1.08998 * 109.52545 * 62.29343 * 11 10 9 37 36 H 1.08995 * 109.47313 * 59.99758 * 15 12 4 38 37 H 1.09000 * 109.46724 * 299.99659 * 15 12 4 39 38 H 1.07996 * 119.87754 * 359.97438 * 17 16 15 40 39 H 1.07992 * 119.93766 * 179.97438 * 18 17 16 41 40 H 1.08004 * 120.05677 * 180.30293 * 19 18 17 42 41 H 0.96704 * 113.99831 * 180.02562 * 22 21 20 43 42 H 0.96702 * 113.99764 * 180.02562 * 23 21 20 44 43 H 1.08002 * 120.05942 * 0.02562 * 24 16 15 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 2.2278 -1.7473 1.4418 6 6 3.1573 -0.7431 2.1263 7 6 4.5412 -0.7974 1.4721 8 6 5.4854 0.1525 2.2137 9 8 5.5411 -0.2147 3.5937 10 6 4.2842 -0.1371 4.2693 11 6 3.2919 -1.0986 3.6102 12 7 1.1790 -2.3286 -0.6935 13 1 0.2651 -2.3891 -0.2701 14 1 1.6435 -3.2213 -0.6200 15 6 1.0394 -1.9643 -2.1098 16 6 0.2245 -3.0140 -2.8205 17 6 0.8538 -4.1011 -3.4004 18 6 0.1116 -5.0685 -4.0551 19 6 -1.2615 -4.9566 -4.1273 20 6 -1.9004 -3.8608 -3.5489 21 8 -4.1108 -2.6107 -3.0373 22 8 -4.2263 -4.7164 -4.3031 23 6 -1.1480 -2.8893 -2.8913 24 1 2.9252 -1.1744 -0.5143 25 1 1.2815 -1.7923 1.9807 26 1 2.6937 -2.7327 1.4426 27 1 2.7451 0.2611 2.0279 28 1 4.9305 -1.8141 1.5269 29 1 4.4631 -0.4921 0.4286 30 1 5.1170 1.1745 2.1241 31 1 6.4828 0.0862 1.7793 32 1 3.9001 0.8810 4.2066 33 1 4.4163 -0.4119 5.3158 34 1 2.3202 -1.0087 4.0959 35 1 3.6559 -2.1213 3.7082 36 1 2.0266 -1.8989 -2.5671 37 1 0.5376 -0.9999 -2.1891 38 1 1.9281 -4.1947 -3.3426 39 1 0.6079 -5.9149 -4.5063 40 1 -1.8401 -5.7147 -4.6342 41 1 -5.0724 -2.6143 -3.1401 42 1 -5.1783 -4.5464 -4.3025 43 1 -1.6382 -2.0402 -2.4383 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018353253.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:59:45 Heat of formation + Delta-G solvation = -3.389892 kcal Electronic energy + Delta-G solvation = -26347.982036 eV Core-core repulsion = 22323.297917 eV Total energy + Delta-G solvation = -4024.684118 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 0.96 seconds Orbital eigenvalues (eV) -42.47689 -40.92028 -40.08552 -38.70124 -36.22464 -35.15772 -33.77076 -33.25220 -32.66347 -32.33529 -32.04671 -30.87498 -27.60859 -26.56139 -24.51410 -24.11425 -23.75399 -22.67528 -21.46895 -20.59622 -19.55856 -18.42029 -17.86256 -17.56454 -17.06489 -16.94275 -16.87912 -16.40649 -16.01405 -15.83045 -15.79622 -15.68040 -15.46185 -15.23908 -15.11434 -14.84457 -14.50976 -14.34562 -13.77155 -13.65460 -13.50854 -13.24843 -13.20257 -12.82276 -12.74419 -12.22500 -11.98145 -11.42002 -11.37149 -11.31551 -11.21347 -10.90356 -10.81373 -10.58836 -10.49977 -10.39457 -10.31211 -9.87695 -6.69750 -2.91557 -0.79755 -0.63355 1.01394 1.87245 2.39623 2.59014 2.77009 2.93819 2.95990 3.13231 3.14388 3.33276 3.40397 3.56192 3.66348 3.68066 3.77633 3.85921 4.00060 4.05917 4.15718 4.18687 4.29612 4.34871 4.37922 4.45272 4.48158 4.50822 4.62120 4.70230 4.72057 4.74373 4.79101 4.82830 4.89830 4.96475 5.02412 5.11461 5.13303 5.17852 5.46425 6.24037 6.26608 6.44736 7.90187 8.00947 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.471 3.529 3 O -0.705 6.705 4 C -0.013 4.013 5 C -0.114 4.114 6 C -0.095 4.095 7 C -0.139 4.139 8 C 0.048 3.952 9 O -0.401 6.401 10 C 0.051 3.949 11 C -0.144 4.144 12 N -0.470 5.470 13 H 0.431 0.569 14 H 0.451 0.549 15 C 0.051 3.949 16 C -0.074 4.074 17 C -0.035 4.035 18 C -0.040 4.040 19 C -0.089 4.089 20 C 0.307 3.693 21 O -0.754 6.754 22 O -0.741 6.741 23 C -0.099 4.099 24 H 0.169 0.831 25 H 0.073 0.927 26 H 0.144 0.856 27 H 0.041 0.959 28 H 0.104 0.896 29 H 0.085 0.915 30 H 0.027 0.973 31 H 0.108 0.892 32 H 0.030 0.970 33 H 0.104 0.896 34 H 0.071 0.929 35 H 0.097 0.903 36 H 0.204 0.796 37 H 0.104 0.896 38 H 0.239 0.761 39 H 0.226 0.774 40 H 0.173 0.827 41 H 0.332 0.668 42 H 0.334 0.666 43 H 0.156 0.844 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.527 -17.958 -4.658 23.563 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 -0.637 6.637 2 C 0.307 3.693 3 O -0.619 6.619 4 C -0.120 4.120 5 C -0.152 4.152 6 C -0.115 4.115 7 C -0.176 4.176 8 C -0.029 4.029 9 O -0.320 6.320 10 C -0.026 4.026 11 C -0.181 4.181 12 N 0.034 4.966 13 H 0.264 0.736 14 H 0.289 0.711 15 C -0.071 4.071 16 C -0.075 4.075 17 C -0.052 4.052 18 C -0.057 4.057 19 C -0.107 4.107 20 C 0.301 3.699 21 O -0.585 6.585 22 O -0.573 6.573 23 C -0.117 4.117 24 H 0.187 0.813 25 H 0.092 0.908 26 H 0.162 0.838 27 H 0.060 0.940 28 H 0.122 0.878 29 H 0.104 0.896 30 H 0.045 0.955 31 H 0.127 0.873 32 H 0.049 0.951 33 H 0.122 0.878 34 H 0.090 0.910 35 H 0.115 0.885 36 H 0.222 0.778 37 H 0.123 0.877 38 H 0.256 0.744 39 H 0.242 0.758 40 H 0.191 0.809 41 H 0.167 0.833 42 H 0.169 0.831 43 H 0.173 0.827 Dipole moment (debyes) X Y Z Total from point charges 16.166 -17.487 -4.604 24.256 hybrid contribution -4.142 1.096 0.118 4.286 sum 12.024 -16.391 -4.486 20.817 Atomic orbital electron populations 1.90852 1.19163 1.90540 1.63160 1.18833 0.86114 0.87897 0.76471 1.90854 1.74064 1.35771 1.61212 1.24362 0.99118 0.90285 0.98186 1.21878 1.01400 1.01599 0.90316 1.21118 0.96068 0.99110 0.95159 1.22229 0.93558 1.01778 1.00050 1.22743 1.01665 0.97024 0.81454 1.87902 1.31376 1.89089 1.23679 1.22685 0.84345 0.98217 0.97335 1.22186 0.99710 1.01199 0.95015 1.43729 1.20638 1.18075 1.14129 0.73560 0.71084 1.22557 1.07483 0.98564 0.78528 1.19547 0.85349 0.98598 1.03963 1.22569 1.05285 0.88066 0.89308 1.22135 0.84345 1.02065 0.97130 1.22458 0.94312 0.95881 0.98001 1.28642 0.33421 0.99780 1.08043 1.93397 1.23683 1.57298 1.84139 1.93369 1.24547 1.55136 1.84232 1.21866 0.91967 0.99621 0.98217 0.81333 0.90844 0.83829 0.94041 0.87794 0.89641 0.95477 0.87350 0.95115 0.87785 0.91046 0.88489 0.77845 0.87718 0.74444 0.75773 0.80945 0.83306 0.83067 0.82676 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -14.66 16.47 19.04 0.31 -14.35 16 2 C 0.47 5.40 5.44 71.23 0.39 5.79 16 3 O -0.70 -17.70 16.92 19.05 0.32 -17.38 16 4 C -0.01 0.18 2.25 44.17 0.10 0.28 16 5 C -0.11 1.58 4.35 30.60 0.13 1.71 16 6 C -0.10 0.29 2.14 -10.67 -0.02 0.27 16 7 C -0.14 0.92 5.13 30.68 0.16 1.08 16 8 C 0.05 0.04 6.84 72.01 0.49 0.53 16 9 O -0.40 -1.87 10.77 -148.98 -1.60 -3.48 16 10 C 0.05 0.11 6.84 72.01 0.49 0.60 16 11 C -0.14 0.47 5.42 30.69 0.17 0.64 16 12 N -0.47 13.29 1.50 -499.46 -0.75 12.54 16 13 H 0.43 -10.49 7.98 -89.69 -0.72 -11.20 16 14 H 0.45 -19.46 8.59 -89.69 -0.77 -20.23 16 15 C 0.05 -1.35 5.21 85.56 0.45 -0.91 16 16 C -0.07 1.92 5.35 -19.90 -0.11 1.81 16 17 C -0.04 1.21 9.70 22.33 0.22 1.43 16 18 C -0.04 1.16 10.03 22.24 0.22 1.38 16 19 C -0.09 1.32 9.75 22.48 0.22 1.54 16 20 C 0.31 -1.22 9.80 22.82 0.22 -0.99 16 21 O -0.75 -17.17 17.25 -127.47 -2.20 -19.37 16 22 O -0.74 -14.44 17.25 -127.47 -2.20 -16.64 16 23 C -0.10 1.11 9.40 22.49 0.21 1.32 16 24 H 0.17 -3.32 6.43 -2.39 -0.02 -3.33 16 25 H 0.07 -0.74 8.14 -2.39 -0.02 -0.76 16 26 H 0.14 -3.75 8.12 -2.39 -0.02 -3.77 16 27 H 0.04 0.40 6.45 -2.39 -0.02 0.38 16 28 H 0.10 -1.35 8.14 -2.39 -0.02 -1.37 16 29 H 0.09 -0.71 6.68 -2.39 -0.02 -0.73 16 30 H 0.03 0.16 8.14 -2.38 -0.02 0.14 16 31 H 0.11 -0.30 8.14 -2.39 -0.02 -0.32 16 32 H 0.03 0.18 8.14 -2.39 -0.02 0.16 16 33 H 0.10 -0.06 8.14 -2.39 -0.02 -0.08 16 34 H 0.07 -0.18 8.14 -2.39 -0.02 -0.20 16 35 H 0.10 -0.78 8.14 -2.39 -0.02 -0.80 16 36 H 0.20 -7.54 8.05 -2.39 -0.02 -7.56 16 37 H 0.10 -1.42 6.69 -2.39 -0.02 -1.44 16 38 H 0.24 -11.07 8.06 -2.91 -0.02 -11.09 16 39 H 0.23 -8.17 8.06 -2.91 -0.02 -8.19 16 40 H 0.17 -2.00 7.77 -2.91 -0.02 -2.02 16 41 H 0.33 6.61 8.90 -74.05 -0.66 5.95 16 42 H 0.33 5.73 8.90 -74.06 -0.66 5.07 16 43 H 0.16 -0.47 7.77 -2.91 -0.02 -0.49 16 Total: 0.00 -98.17 351.41 -5.93 -104.10 By element: Atomic # 1 Polarization: -58.75 SS G_CDS: -3.15 Total: -61.90 kcal Atomic # 6 Polarization: 13.14 SS G_CDS: 3.34 Total: 16.48 kcal Atomic # 7 Polarization: 13.29 SS G_CDS: -0.75 Total: 12.54 kcal Atomic # 8 Polarization: -65.85 SS G_CDS: -5.36 Total: -71.21 kcal Total: -98.17 -5.93 -104.10 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. REAL300018353253.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 100.708 kcal (2) G-P(sol) polarization free energy of solvation -98.170 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 2.538 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.928 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.098 kcal (6) G-S(sol) free energy of system = (1) + (5) -3.390 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds