Wall clock time and date at job start Mon Jan 13 2020 22:44:01 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 1.22211 * 1 3 3 O 1.22218 * 120.00600 * 2 1 4 4 C 1.48171 * 120.00057 * 180.02562 * 2 1 3 5 5 C 1.39307 * 119.58357 * 179.97438 * 4 2 1 6 6 C 1.38567 * 119.18008 * 179.74681 * 5 4 2 7 7 C 1.39769 * 118.35594 * 0.51712 * 6 5 4 8 8 C 1.48064 * 120.45693 * 179.76101 * 7 6 5 9 9 O 1.21521 * 120.00096 * 187.41919 * 8 7 6 10 10 N 1.34780 * 119.99944 * 7.41728 * 8 7 6 11 11 C 1.47125 * 125.59283 * 355.01552 * 10 8 7 12 12 C 1.54582 * 107.36148 * 179.11247 * 11 10 8 13 13 C 1.53750 * 102.74685 * 339.15518 * 12 11 10 14 14 C 1.52312 * 116.26048 * 162.66053 * 13 12 11 15 15 C 1.54050 * 86.61313 * 94.19154 * 14 13 12 16 16 C 1.53004 * 113.56445 * 138.94425 * 15 14 13 17 Xx 1.57002 * 109.46901 * 176.38354 * 16 15 14 18 17 O 1.42000 * 119.99782 * 270.00060 * 17 16 15 19 18 O 1.42000 * 120.00154 * 90.00435 * 17 16 15 20 19 C 1.52476 * 116.18690 * 264.98503 * 13 12 11 21 20 C 1.47707 * 125.58936 * 175.06860 * 10 8 7 22 21 C 1.39814 * 119.08513 * 359.48640 * 7 6 5 23 22 N 1.31341 * 120.73754 * 0.26901 * 22 7 6 24 23 H 1.07997 * 120.40867 * 359.97438 * 5 4 2 25 24 H 1.07998 * 120.81992 * 180.25165 * 6 5 4 26 25 H 1.09005 * 109.86536 * 59.66437 * 11 10 8 27 26 H 1.08999 * 109.86679 * 298.55947 * 11 10 8 28 27 H 1.08999 * 110.75285 * 220.83917 * 12 11 10 29 28 H 1.08995 * 110.91411 * 97.53931 * 12 11 10 30 29 H 1.08998 * 113.68980 * 339.75643 * 14 13 12 31 30 H 1.08998 * 113.77180 * 208.63680 * 14 13 12 32 31 H 1.08995 * 113.57001 * 269.62096 * 15 14 13 33 32 H 1.09000 * 109.46995 * 296.38160 * 16 15 14 34 33 H 1.09002 * 109.46878 * 56.38391 * 16 15 14 35 34 H 0.96703 * 113.99555 * 180.02562 * 18 17 16 36 35 H 0.96695 * 114.00233 * 180.02562 * 19 17 16 37 36 H 1.09001 * 113.68803 * 151.33449 * 20 13 12 38 37 H 1.09002 * 113.73435 * 20.14991 * 20 13 12 39 38 H 1.09002 * 110.39231 * 83.72256 * 21 10 8 40 39 H 1.08999 * 110.39643 * 321.31245 * 21 10 8 41 40 H 1.08007 * 119.63231 * 180.24990 * 22 7 6 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 1.2221 0.0000 0.0000 3 8 1.8333 1.0584 0.0000 4 6 1.9630 -1.2832 -0.0006 5 6 3.3560 -1.2730 -0.0011 6 6 4.0404 -2.4779 0.0037 7 6 3.2988 -3.6626 -0.0022 8 6 3.9824 -4.9760 -0.0027 9 8 3.3378 -5.9965 -0.1437 10 7 5.3197 -5.0397 0.1531 11 6 6.2289 -3.8855 0.2291 12 6 7.6587 -4.4372 0.4308 13 6 7.4029 -5.8482 0.9854 14 6 8.5726 -6.8213 0.9174 15 6 8.9034 -6.3818 2.3563 16 6 9.3229 -7.5370 3.2676 17 8 11.0698 -6.5956 4.9328 18 8 8.7439 -6.8394 5.6944 19 6 7.4214 -5.9881 2.5036 20 6 6.1128 -6.2798 0.2744 21 6 1.9025 -3.5904 -0.0017 22 7 1.2904 -2.4284 -0.0011 23 1 3.8959 -0.3377 -0.0015 24 1 5.1201 -2.5009 0.0075 25 1 5.9537 -3.2522 1.0726 26 1 6.1797 -3.3136 -0.6974 27 1 8.2079 -3.8322 1.1523 28 1 8.1942 -4.4861 -0.5172 29 1 9.3330 -6.5418 0.1882 30 1 8.2711 -7.8657 0.8368 31 1 9.5867 -5.5341 2.4069 32 1 8.4911 -8.2326 3.3788 33 1 10.1744 -8.0561 2.8276 34 1 11.2205 -6.2603 5.8272 35 1 9.0857 -6.4834 6.5259 36 1 6.7891 -6.7937 2.8769 37 1 7.2687 -5.0474 3.0328 38 1 6.3398 -6.6836 -0.7123 39 1 5.5771 -7.0163 0.8734 40 1 1.3207 -4.5004 -0.0021 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850848.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 22:44:01 Heat of formation + Delta-G solvation = -43.718409 kcal Electronic energy + Delta-G solvation = -26663.118434 eV Core-core repulsion = 22484.000706 eV Total energy + Delta-G solvation = -4179.117728 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.145 amu Computer time = 0.93 seconds Orbital eigenvalues (eV) -42.28059 -41.37336 -40.10932 -39.02819 -37.41103 -35.20607 -33.98335 -32.81355 -32.52824 -32.20578 -31.89131 -30.49336 -28.04919 -27.03853 -26.30416 -24.61156 -24.11452 -22.11045 -21.24214 -21.06065 -19.72613 -18.25899 -17.83589 -17.69835 -17.21046 -16.78319 -16.53208 -16.09250 -15.90974 -15.70319 -15.46411 -15.40381 -15.30929 -15.12576 -14.69116 -14.65504 -14.40455 -14.25833 -13.88749 -13.61011 -13.50117 -13.31880 -12.90183 -12.75551 -12.15574 -11.59580 -11.53660 -11.39684 -11.35815 -11.06822 -10.95027 -10.86976 -10.76793 -10.57726 -10.45502 -10.30236 -9.93026 -9.85140 -9.74060 -6.34916 -1.86843 -0.66706 0.17041 1.54800 1.73440 2.48777 2.76630 3.02606 3.09331 3.14585 3.30796 3.39667 3.40751 3.49541 3.55564 3.63428 3.67773 3.79094 3.90001 3.93176 4.17042 4.19140 4.25729 4.39368 4.52197 4.62478 4.66903 4.69131 4.74381 4.76257 4.80554 4.91239 4.95395 4.98702 5.04953 5.15547 5.25946 5.26371 5.49412 6.21064 6.58972 6.75801 6.83560 6.90112 7.64243 8.09374 Molecular weight = 306.14amu Principal moments of inertia in cm(-1) A = 0.020128 B = 0.003060 C = 0.002910 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1390.778565 B = 9147.299071 C = 9620.238952 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.705 6.705 2 C 0.513 3.487 3 O -0.705 6.705 4 C 0.058 3.942 5 C -0.139 4.139 6 C -0.062 4.062 7 C -0.187 4.187 8 C 0.588 3.412 9 O -0.567 6.567 10 N -0.607 5.607 11 C 0.066 3.934 12 C -0.103 4.103 13 C -0.091 4.091 14 C -0.051 4.051 15 C -0.172 4.172 16 C 0.400 3.600 17 O -0.783 6.783 18 O -0.773 6.773 19 C -0.131 4.131 20 C 0.118 3.882 21 C 0.133 3.867 22 N -0.486 5.486 23 H 0.154 0.846 24 H 0.217 0.783 25 H 0.080 0.920 26 H 0.097 0.903 27 H 0.101 0.899 28 H 0.116 0.884 29 H 0.134 0.866 30 H 0.135 0.865 31 H 0.140 0.860 32 H 0.172 0.828 33 H 0.188 0.812 34 H 0.325 0.675 35 H 0.324 0.676 36 H 0.097 0.903 37 H 0.063 0.937 38 H 0.095 0.905 39 H 0.075 0.925 40 H 0.174 0.826 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.023 -23.260 -2.956 36.539 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 -0.621 6.621 2 C 0.349 3.651 3 O -0.622 6.622 4 C -0.078 4.078 5 C -0.159 4.159 6 C -0.086 4.086 7 C -0.193 4.193 8 C 0.377 3.623 9 O -0.447 6.447 10 N -0.339 5.339 11 C -0.055 4.055 12 C -0.140 4.140 13 C -0.092 4.092 14 C -0.088 4.088 15 C -0.190 4.190 16 C 0.362 3.638 17 O -0.614 6.614 18 O -0.605 6.605 19 C -0.169 4.169 20 C -0.003 4.003 21 C -0.029 4.029 22 N -0.198 5.198 23 H 0.171 0.829 24 H 0.232 0.768 25 H 0.098 0.902 26 H 0.115 0.885 27 H 0.120 0.880 28 H 0.135 0.865 29 H 0.153 0.847 30 H 0.154 0.846 31 H 0.158 0.842 32 H 0.189 0.811 33 H 0.206 0.794 34 H 0.158 0.842 35 H 0.158 0.842 36 H 0.116 0.884 37 H 0.082 0.918 38 H 0.113 0.887 39 H 0.093 0.907 40 H 0.191 0.809 Dipole moment (debyes) X Y Z Total from point charges 26.066 -23.907 -4.469 35.651 hybrid contribution 0.319 1.169 2.047 2.378 sum 26.386 -22.738 -2.422 34.916 Atomic orbital electron populations 1.90679 1.19240 1.90869 1.61269 1.17195 0.85856 0.85595 0.76433 1.90671 1.74114 1.34265 1.63106 1.23752 0.94313 0.95260 0.94516 1.22447 0.93396 1.01004 0.99097 1.23545 1.04279 0.89153 0.91649 1.21126 0.95278 0.94964 1.07901 1.17496 0.81358 0.87099 0.76375 1.90745 1.65601 1.36593 1.51779 1.48315 1.04358 1.10367 1.70885 1.22969 0.90588 0.89046 1.02925 1.22495 0.93721 0.93627 1.04187 1.21953 0.94746 0.97312 0.95200 1.22977 0.96456 1.01822 0.87546 1.24203 0.99156 1.01209 0.94410 1.33000 1.04066 0.90521 0.36185 1.93346 1.48275 1.89782 1.30036 1.93369 1.43181 1.89108 1.34875 1.23150 0.94684 1.03706 0.95329 1.22255 0.90122 0.86090 1.01843 1.23354 0.92053 0.95528 0.91924 1.67817 1.41952 0.98445 1.11573 0.82865 0.76761 0.90179 0.88496 0.88035 0.86528 0.84748 0.84649 0.84199 0.81078 0.79447 0.84192 0.84232 0.88424 0.91761 0.88712 0.90684 0.80946 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 -0.71 -54.14 17.78 18.08 0.32 -53.82 16 2 C 0.51 35.59 8.05 70.46 0.57 36.15 16 3 O -0.70 -50.42 17.21 18.06 0.31 -50.11 16 4 C 0.06 3.18 6.75 41.89 0.28 3.47 16 5 C -0.14 -5.78 9.62 22.61 0.22 -5.56 16 6 C -0.06 -1.82 8.68 22.72 0.20 -1.62 16 7 C -0.19 -6.11 5.89 -19.92 -0.12 -6.23 16 8 C 0.59 15.93 7.82 86.85 0.68 16.61 16 9 O -0.57 -18.75 16.71 -3.78 -0.06 -18.81 16 10 N -0.61 -9.72 3.34 -819.41 -2.74 -12.46 16 11 C 0.07 0.61 4.89 86.80 0.42 1.04 16 12 C -0.10 -0.08 6.19 31.39 0.19 0.11 16 13 C -0.09 -0.03 0.93 -52.19 -0.05 -0.08 16 14 C -0.05 0.45 7.02 30.72 0.22 0.67 16 15 C -0.17 0.38 4.25 -10.11 -0.04 0.34 16 16 C 0.40 -0.36 8.98 71.98 0.65 0.29 16 17 O -0.78 -22.59 17.78 -127.47 -2.27 -24.86 16 18 O -0.77 -23.54 17.78 -127.47 -2.27 -25.80 16 19 C -0.13 -0.57 6.94 30.78 0.21 -0.36 16 20 C 0.12 0.90 6.29 86.31 0.54 1.44 16 21 C 0.13 5.46 10.76 85.15 0.92 6.37 16 22 N -0.49 -25.48 10.07 -183.97 -1.85 -27.33 16 23 H 0.15 6.08 7.62 -2.91 -0.02 6.06 16 24 H 0.22 3.81 2.91 -4.15 -0.01 3.80 16 25 H 0.08 0.89 6.67 -2.38 -0.02 0.87 16 26 H 0.10 0.75 6.80 -2.39 -0.02 0.74 16 27 H 0.10 0.00 8.06 -2.39 -0.02 -0.02 16 28 H 0.12 -0.42 8.14 -2.39 -0.02 -0.44 16 29 H 0.13 -1.72 8.12 -2.39 -0.02 -1.74 16 30 H 0.14 -1.91 8.10 -2.39 -0.02 -1.93 16 31 H 0.14 0.02 8.14 -2.39 -0.02 0.00 16 32 H 0.17 -1.25 7.88 -2.39 -0.02 -1.27 16 33 H 0.19 -1.95 8.14 -2.39 -0.02 -1.97 16 34 H 0.32 9.05 8.90 -74.06 -0.66 8.39 16 35 H 0.32 9.49 8.90 -74.06 -0.66 8.83 16 36 H 0.10 0.49 7.84 -2.39 -0.02 0.47 16 37 H 0.06 0.68 8.12 -2.39 -0.02 0.66 16 38 H 0.09 0.45 8.14 -2.39 -0.02 0.43 16 39 H 0.07 0.76 7.98 -2.39 -0.02 0.74 16 40 H 0.17 6.42 7.68 -2.91 -0.02 6.40 16 Total: -1.00 -125.26 341.90 -5.28 -130.54 By element: Atomic # 1 Polarization: 31.63 SS G_CDS: -1.62 Total: 30.01 kcal Atomic # 6 Polarization: 47.75 SS G_CDS: 4.89 Total: 52.64 kcal Atomic # 7 Polarization: -35.20 SS G_CDS: -4.59 Total: -39.79 kcal Atomic # 8 Polarization: -169.43 SS G_CDS: -3.96 Total: -173.40 kcal Total: -125.26 -5.28 -130.54 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. REAL300009850848.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 86.822 kcal (2) G-P(sol) polarization free energy of solvation -125.258 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -38.436 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.283 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -130.541 kcal (6) G-S(sol) free energy of system = (1) + (5) -43.718 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.93 seconds