Wall clock time and date at job start Mon Jan 13 2020 22:40:13 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 1.21919 * 1 3 3 O 1.21921 * 120.00563 * 2 1 4 4 C 1.50703 * 119.99686 * 179.97438 * 2 1 3 5 5 N 1.46499 * 109.47207 * 0.02562 * 4 2 1 6 6 C 1.45756 * 117.94273 * 269.97644 * 5 4 2 7 7 C 1.52921 * 110.48531 * 199.07266 * 6 5 4 8 8 C 1.53325 * 108.59126 * 309.21359 * 7 6 5 9 9 C 1.53068 * 108.43182 * 67.66951 * 8 7 6 10 10 C 1.50707 * 109.39902 * 190.88308 * 9 8 7 11 11 O 1.21281 * 119.99953 * 95.42842 * 10 9 8 12 12 N 1.34776 * 119.99873 * 275.42219 * 10 9 8 13 13 C 1.46930 * 120.62991 * 355.17633 * 12 10 9 14 14 C 1.53197 * 108.77331 * 126.41283 * 13 12 10 15 15 C 1.53038 * 109.31203 * 54.63270 * 14 13 12 16 16 C 1.53038 * 109.54156 * 298.63842 * 15 14 13 17 Xx 1.57005 * 109.49865 * 181.31728 * 16 15 14 18 17 O 1.41990 * 120.00091 * 59.99710 * 17 16 15 19 18 O 1.41995 * 119.99536 * 239.99859 * 17 16 15 20 19 C 1.46917 * 120.63035 * 175.20280 * 12 10 9 21 20 C 1.33346 * 117.94621 * 89.99836 * 5 4 2 22 21 O 1.21279 * 118.24905 * 357.78007 * 21 5 4 23 22 H 1.09004 * 109.47249 * 239.99336 * 4 2 1 24 23 H 1.08999 * 109.46928 * 119.99954 * 4 2 1 25 24 H 1.09001 * 109.30354 * 319.38575 * 6 5 4 26 25 H 1.09002 * 109.29921 * 78.96827 * 6 5 4 27 26 H 1.08997 * 109.60286 * 69.00632 * 7 6 5 28 27 H 1.09001 * 109.60470 * 189.32880 * 7 6 5 29 28 H 1.09000 * 109.74262 * 307.89203 * 8 7 6 30 29 H 1.08996 * 109.59931 * 187.36513 * 8 7 6 31 30 H 1.09002 * 109.40050 * 71.05905 * 9 8 7 32 31 H 1.09001 * 109.58686 * 6.63194 * 13 12 10 33 32 H 1.08997 * 109.59061 * 246.19886 * 13 12 10 34 33 H 1.09001 * 109.49917 * 294.68599 * 14 13 12 35 34 H 1.08997 * 109.52567 * 174.60520 * 14 13 12 36 35 H 1.09002 * 109.46082 * 178.61083 * 15 14 13 37 36 H 1.09006 * 109.45878 * 58.65831 * 15 14 13 38 37 H 1.09003 * 109.49750 * 301.37883 * 16 15 14 39 38 H 0.96702 * 113.99986 * 179.97438 * 18 17 16 40 39 H 0.96704 * 114.00828 * 359.97438 * 19 17 16 41 40 H 1.08998 * 109.58973 * 113.80206 * 20 12 10 42 41 H 1.08998 * 109.58781 * 353.37031 * 20 12 10 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 7 1.0206 -2.4186 0.0005 6 6 0.5767 -2.9378 1.2880 7 6 -0.0078 -4.3416 1.1263 8 6 -1.0471 -4.3116 -0.0006 9 6 -0.3193 -4.0606 -1.3236 10 6 -1.3292 -3.7614 -2.4014 11 8 -1.6019 -2.6117 -2.6747 12 7 -1.9293 -4.7715 -3.0618 13 6 -1.5339 -6.1653 -2.8170 14 6 -2.7837 -6.9775 -2.4635 15 6 -3.8285 -6.8054 -3.5684 16 6 -4.2244 -5.3308 -3.6733 17 8 -6.5616 -5.8407 -4.6674 18 8 -5.0714 -4.3256 -5.9054 19 6 -2.9908 -4.4999 -4.0405 20 6 0.6149 -2.8938 -1.1775 21 8 1.0219 -2.3549 -2.1849 22 1 2.5994 -1.3625 0.8906 23 1 2.5993 -1.3633 -0.8894 24 1 1.4242 -2.9770 1.9724 25 1 -0.1875 -2.2778 1.6985 26 1 0.7880 -5.0421 0.8730 27 1 -0.4831 -4.6495 2.0577 28 1 -1.7643 -3.5113 0.1813 29 1 -1.5673 -5.2685 -0.0437 30 1 0.2503 -4.9486 -1.5976 31 1 -0.8264 -6.2043 -1.9886 32 1 -1.0722 -6.5772 -3.7143 33 1 -3.1928 -6.6226 -1.5175 34 1 -2.5199 -8.0313 -2.3731 35 1 -4.7094 -7.4020 -3.3314 36 1 -3.4102 -7.1375 -4.5186 37 1 -4.6204 -4.9914 -2.7161 38 1 -7.1721 -5.6736 -5.3985 39 1 -4.2007 -3.9050 -5.8970 40 1 -2.6479 -4.7760 -5.0376 41 1 -3.2447 -3.4401 -4.0195 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 REAL300009850836.mol2 42 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 22:40:13 Heat of formation + Delta-G solvation = -156.448690 kcal Electronic energy + Delta-G solvation = -28298.033753 eV Core-core repulsion = 24024.486284 eV Total energy + Delta-G solvation = -4273.547469 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.160 amu Computer time = 1.82 seconds Orbital eigenvalues (eV) -42.38384 -40.97696 -39.43481 -38.68769 -37.50262 -35.38912 -34.85725 -34.10032 -33.15032 -32.87113 -32.08806 -30.85724 -28.72144 -27.21315 -25.64419 -24.17915 -23.46099 -22.30066 -21.00193 -20.37245 -19.40185 -18.74107 -18.02218 -17.63203 -17.16073 -16.80466 -16.48646 -16.12612 -15.85676 -15.70684 -15.63339 -15.45733 -15.24768 -15.10487 -14.96826 -14.71080 -14.44542 -14.41419 -14.34913 -14.00293 -13.45581 -13.05713 -12.88793 -12.59768 -12.48202 -12.35244 -12.17520 -12.06630 -11.88289 -11.41195 -11.10834 -10.92781 -10.79163 -10.49200 -10.38672 -10.32912 -10.21652 -9.94692 -9.16812 -6.67523 -2.27062 1.15059 1.30301 1.77323 2.15044 2.61553 2.83717 2.92269 3.08252 3.16331 3.45057 3.59914 3.66925 3.69112 3.80820 3.96130 4.06592 4.09802 4.20125 4.27578 4.35303 4.39561 4.44879 4.58399 4.59797 4.62775 4.65136 4.82566 4.84124 4.86287 4.95328 5.10375 5.12561 5.14987 5.34649 5.40062 5.86834 6.25191 6.55799 6.69258 6.82804 7.23467 7.92184 8.23376 Molecular weight = 300.16amu Principal moments of inertia in cm(-1) A = 0.021266 B = 0.004463 C = 0.004023 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1316.365264 B = 6272.910848 C = 6958.342097 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.456 3.544 3 O -0.750 6.750 4 C 0.062 3.938 5 N -0.573 5.573 6 C 0.092 3.908 7 C -0.114 4.114 8 C -0.112 4.112 9 C -0.103 4.103 10 C 0.529 3.471 11 O -0.560 6.560 12 N -0.591 5.591 13 C 0.065 3.935 14 C -0.097 4.097 15 C -0.162 4.162 16 C 0.349 3.651 17 O -0.665 6.665 18 O -0.805 6.805 19 C 0.059 3.941 20 C 0.508 3.492 21 O -0.604 6.604 22 H 0.114 0.886 23 H 0.075 0.925 24 H 0.098 0.902 25 H 0.035 0.965 26 H 0.112 0.888 27 H 0.130 0.870 28 H 0.044 0.956 29 H 0.151 0.849 30 H 0.183 0.817 31 H 0.141 0.859 32 H 0.111 0.889 33 H 0.108 0.892 34 H 0.168 0.832 35 H 0.124 0.876 36 H 0.116 0.884 37 H 0.171 0.829 38 H 0.342 0.658 39 H 0.303 0.697 40 H 0.119 0.881 41 H 0.091 0.909 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.126 -33.450 5.365 33.944 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 -0.636 6.636 2 C 0.295 3.705 3 O -0.670 6.670 4 C -0.064 4.064 5 N -0.303 5.303 6 C -0.029 4.029 7 C -0.151 4.151 8 C -0.149 4.149 9 C -0.126 4.126 10 C 0.318 3.682 11 O -0.435 6.435 12 N -0.329 5.329 13 C -0.053 4.053 14 C -0.134 4.134 15 C -0.199 4.199 16 C 0.321 3.679 17 O -0.498 6.498 18 O -0.631 6.631 19 C -0.063 4.063 20 C 0.297 3.703 21 O -0.485 6.485 22 H 0.131 0.869 23 H 0.093 0.907 24 H 0.116 0.884 25 H 0.053 0.947 26 H 0.130 0.870 27 H 0.148 0.852 28 H 0.063 0.937 29 H 0.169 0.831 30 H 0.199 0.801 31 H 0.159 0.841 32 H 0.129 0.871 33 H 0.126 0.874 34 H 0.185 0.815 35 H 0.142 0.858 36 H 0.135 0.865 37 H 0.188 0.812 38 H 0.177 0.823 39 H 0.135 0.865 40 H 0.137 0.863 41 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges -2.471 -32.658 5.308 33.178 hybrid contribution -0.334 2.085 -1.506 2.593 sum -2.805 -30.573 3.802 30.936 Atomic orbital electron populations 1.90574 1.19700 1.91421 1.61952 1.19707 0.86764 0.88857 0.75158 1.90581 1.74556 1.37380 1.64446 1.22149 0.92970 0.87835 1.03406 1.46938 1.44084 1.32037 1.07291 1.21880 1.00500 0.97327 0.83224 1.21951 0.99231 0.93083 1.00790 1.21864 0.98216 1.05378 0.89477 1.21561 0.95196 0.98537 0.97328 1.20708 0.81597 0.84323 0.81579 1.90910 1.63421 1.23609 1.65558 1.48349 1.34127 1.09010 1.41380 1.22922 0.99190 0.76600 1.06633 1.22529 0.89181 1.05804 0.95897 1.23074 1.02901 0.89444 1.04475 1.33038 0.68342 1.00884 0.65594 1.93294 1.39627 1.71910 1.44958 1.94061 1.33029 1.74573 1.61403 1.22377 0.85477 1.02414 0.96058 1.20296 0.81746 0.85659 0.82638 1.90686 1.58554 1.61411 1.37885 0.86856 0.90717 0.88395 0.94697 0.87005 0.85175 0.93690 0.83111 0.80060 0.84124 0.87123 0.87396 0.81453 0.85830 0.86533 0.81151 0.82305 0.86500 0.86335 0.89056 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 -0.72 -55.27 17.32 19.06 0.33 -54.94 16 2 C 0.46 32.31 8.11 71.24 0.58 32.89 16 3 O -0.75 -58.58 18.00 19.05 0.34 -58.24 16 4 C 0.06 3.24 5.76 85.63 0.49 3.73 16 5 N -0.57 -23.72 2.30 -830.97 -1.91 -25.64 16 6 C 0.09 2.56 6.38 86.49 0.55 3.11 16 7 C -0.11 -1.29 6.02 30.68 0.18 -1.11 16 8 C -0.11 -1.49 5.24 30.73 0.16 -1.33 16 9 C -0.10 -2.27 1.93 -12.42 -0.02 -2.30 16 10 C 0.53 14.50 6.50 87.66 0.57 15.07 16 11 O -0.56 -25.34 15.16 13.92 0.21 -25.13 16 12 N -0.59 -7.90 2.97 -818.90 -2.43 -10.34 16 13 C 0.07 -0.09 6.27 86.36 0.54 0.45 16 14 C -0.10 0.69 6.08 30.67 0.19 0.88 16 15 C -0.16 -0.27 5.74 30.62 0.18 -0.09 16 16 C 0.35 4.46 5.91 30.67 0.18 4.64 16 17 O -0.67 -22.49 17.67 -127.47 -2.25 -24.74 16 18 O -0.80 -33.09 17.76 -127.47 -2.26 -35.35 16 19 C 0.06 0.99 4.61 86.37 0.40 1.39 16 20 C 0.51 20.89 6.62 87.72 0.58 21.47 16 21 O -0.60 -32.59 15.09 13.93 0.21 -32.38 16 22 H 0.11 4.86 7.86 -2.38 -0.02 4.85 16 23 H 0.07 4.01 7.20 -2.39 -0.02 3.99 16 24 H 0.10 2.18 7.92 -2.39 -0.02 2.16 16 25 H 0.03 1.22 8.14 -2.39 -0.02 1.20 16 26 H 0.11 0.56 8.12 -2.39 -0.02 0.54 16 27 H 0.13 0.57 8.14 -2.39 -0.02 0.56 16 28 H 0.04 1.01 8.09 -2.39 -0.02 0.99 16 29 H 0.15 -0.14 7.80 -2.39 -0.02 -0.16 16 30 H 0.18 1.69 6.27 -2.39 -0.01 1.67 16 31 H 0.14 -0.91 5.09 -2.39 -0.01 -0.92 16 32 H 0.11 -0.42 8.14 -2.39 -0.02 -0.44 16 33 H 0.11 -1.01 8.14 -2.39 -0.02 -1.03 16 34 H 0.17 -2.39 8.14 -2.39 -0.02 -2.41 16 35 H 0.12 0.24 8.14 -2.39 -0.02 0.22 16 36 H 0.12 0.16 8.14 -2.38 -0.02 0.14 16 37 H 0.17 1.39 8.14 -2.39 -0.02 1.37 16 38 H 0.34 11.46 9.20 -74.06 -0.68 10.78 16 39 H 0.30 10.54 6.58 -74.05 -0.49 10.06 16 40 H 0.12 1.83 7.45 -2.39 -0.02 1.81 16 41 H 0.09 2.39 6.85 -2.39 -0.02 2.38 16 Total: -1.00 -145.51 335.04 -4.69 -150.20 By element: Atomic # 1 Polarization: 39.25 SS G_CDS: -1.50 Total: 37.75 kcal Atomic # 6 Polarization: 74.23 SS G_CDS: 4.58 Total: 78.81 kcal Atomic # 7 Polarization: -31.63 SS G_CDS: -4.35 Total: -35.98 kcal Atomic # 8 Polarization: -227.36 SS G_CDS: -3.42 Total: -230.78 kcal Total: -145.51 -4.69 -150.20 kcal The number of atoms in the molecule is 41 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. REAL300009850836.mol2 42 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 -6.246 kcal (2) G-P(sol) polarization free energy of solvation -145.515 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -151.761 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.688 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -150.202 kcal (6) G-S(sol) free energy of system = (1) + (5) -156.449 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.82 seconds