Wall clock time and date at job start Mon Jan 13 2020 22:19:48 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 1.21927 * 1 3 3 O 1.21922 * 119.99964 * 2 1 4 4 C 1.50706 * 119.99752 * 179.97438 * 2 1 3 5 5 N 1.46496 * 109.46808 * 0.02562 * 4 2 1 6 6 C 1.45758 * 117.94351 * 269.72990 * 5 4 2 7 7 C 1.52740 * 110.58776 * 198.89703 * 6 5 4 8 8 C 1.53343 * 108.82292 * 309.61592 * 7 6 5 9 9 C 1.53064 * 108.42727 * 67.36652 * 8 7 6 10 10 C 1.50697 * 109.33652 * 191.01798 * 9 8 7 11 11 O 1.21281 * 120.00055 * 85.61099 * 10 9 8 12 12 N 1.34778 * 120.00151 * 265.61957 * 10 9 8 13 13 C 1.46930 * 120.62910 * 5.08505 * 12 10 9 14 14 C 1.53620 * 108.53999 * 126.37291 * 13 12 10 15 15 C 1.53046 * 109.24573 * 54.85928 * 14 13 12 16 16 C 1.52988 * 109.46281 * 178.48798 * 15 14 13 17 Xx 1.57001 * 109.47334 * 295.06594 * 16 15 14 18 17 O 1.42007 * 119.99843 * 149.99816 * 17 16 15 19 18 O 1.41997 * 120.00109 * 330.00422 * 17 16 15 20 19 C 1.53043 * 109.53349 * 298.51335 * 15 14 13 21 20 C 1.46931 * 120.63187 * 185.37375 * 12 10 9 22 21 C 1.33351 * 117.94828 * 90.00389 * 5 4 2 23 22 O 1.21277 * 118.24659 * 357.74160 * 22 5 4 24 23 H 1.08998 * 109.47043 * 240.00335 * 4 2 1 25 24 H 1.08999 * 109.46606 * 120.00282 * 4 2 1 26 25 H 1.08993 * 109.30238 * 319.39340 * 6 5 4 27 26 H 1.08997 * 109.29715 * 78.77138 * 6 5 4 28 27 H 1.09007 * 109.66410 * 189.73226 * 7 6 5 29 28 H 1.08999 * 109.53614 * 69.41525 * 7 6 5 30 29 H 1.09001 * 109.67137 * 307.63547 * 8 7 6 31 30 H 1.08995 * 109.68173 * 187.10701 * 8 7 6 32 31 H 1.09007 * 109.40129 * 71.23453 * 9 8 7 33 32 H 1.08997 * 109.58526 * 246.20593 * 13 12 10 34 33 H 1.09001 * 109.58519 * 6.63166 * 13 12 10 35 34 H 1.08998 * 109.63862 * 294.86236 * 14 13 12 36 35 H 1.09004 * 109.43503 * 174.72419 * 14 13 12 37 36 H 1.08999 * 109.45891 * 58.52307 * 15 14 13 38 37 H 1.09005 * 109.47435 * 55.07001 * 16 15 14 39 38 H 1.09007 * 109.47505 * 175.06402 * 16 15 14 40 39 H 0.96696 * 113.99564 * 180.02562 * 18 17 16 41 40 H 0.96695 * 113.99769 * 180.02562 * 19 17 16 42 41 H 1.09003 * 109.49519 * 301.40878 * 20 15 14 43 42 H 1.09003 * 109.49757 * 181.31538 * 20 15 14 44 43 H 1.08996 * 109.58664 * 353.36590 * 21 12 10 45 44 H 1.08993 * 109.58717 * 113.79289 * 21 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.5809 -2.9413 1.2880 7 6 -0.0079 -4.3414 1.1265 8 6 -1.0468 -4.3142 -0.0011 9 6 -0.3189 -4.0609 -1.3236 10 6 -1.3299 -3.7613 -2.4002 11 8 -1.7367 -2.6289 -2.5519 12 7 -1.7822 -4.7519 -3.1944 13 6 -1.3849 -6.1456 -2.9527 14 6 -2.6546 -7.0035 -2.8433 15 6 -3.5088 -6.8023 -4.0971 16 6 -4.7566 -7.6833 -4.0105 17 8 -5.1231 -10.1640 -3.3603 18 8 -3.1589 -9.5928 -4.7260 19 6 -3.9275 -5.3339 -4.2009 20 6 -2.6768 -4.4577 -4.3222 21 6 0.6150 -2.8939 -1.1776 22 8 1.0215 -2.3545 -2.1849 23 1 2.5993 -1.3626 0.8906 24 1 2.5994 -1.3632 -0.8894 25 1 1.4306 -2.9824 1.9694 26 1 -0.1794 -2.2805 1.7044 27 1 -0.4860 -4.6479 2.0570 28 1 0.7864 -5.0441 0.8749 29 1 -1.7653 -3.5150 0.1812 30 1 -1.5657 -5.2716 -0.0453 31 1 0.2510 -4.9484 -1.5989 32 1 -0.7716 -6.4997 -3.7812 33 1 -0.8187 -6.2083 -2.0234 34 1 -3.2240 -6.7046 -1.9633 35 1 -2.3763 -8.0539 -2.7576 36 1 -2.9303 -7.0780 -4.9788 37 1 -5.2892 -7.4690 -3.0839 38 1 -5.4076 -7.4758 -4.8599 39 1 -4.7825 -11.0663 -3.4300 40 1 -2.9803 -10.5421 -4.6840 41 1 -4.4849 -5.0506 -3.3080 42 1 -4.5552 -5.1959 -5.0813 43 1 -2.9633 -3.4064 -4.2968 44 1 -2.1666 -4.6770 -5.2601 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850779.mol2 45 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 22:19:48 Heat of formation + Delta-G solvation = -163.292985 kcal Electronic energy + Delta-G solvation = -30077.077918 eV Core-core repulsion = 25647.696039 eV Total energy + Delta-G solvation = -4429.381879 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.175 amu Computer time = 1.18 seconds Orbital eigenvalues (eV) -42.26188 -40.88781 -39.46414 -38.77630 -37.53384 -35.51789 -35.02904 -34.66920 -32.73187 -32.35461 -32.12607 -31.04134 -29.12701 -28.73031 -26.15496 -24.56852 -24.15506 -23.41575 -21.92521 -20.90642 -20.24196 -19.39943 -18.58387 -17.95936 -17.65968 -17.13620 -16.64881 -16.33082 -16.04381 -15.74525 -15.67403 -15.51154 -15.40758 -15.31092 -15.16825 -14.99058 -14.67213 -14.60760 -14.42697 -14.41597 -14.14203 -13.72836 -13.28599 -13.06107 -12.90528 -12.53692 -12.45678 -12.34696 -12.24202 -11.96534 -11.88999 -11.79758 -10.88948 -10.85521 -10.82072 -10.77088 -10.50389 -10.39935 -10.33705 -9.87770 -9.80365 -9.18823 -6.25700 -1.92170 1.27464 1.50417 1.95056 2.16659 2.73741 2.91021 3.19387 3.26835 3.37718 3.51582 3.60623 3.68720 3.74345 3.81653 3.90982 4.00470 4.06898 4.13914 4.22185 4.26159 4.31816 4.34231 4.50857 4.55504 4.59453 4.60608 4.65047 4.71859 4.79062 4.81055 4.86876 4.93643 5.03120 5.03554 5.19146 5.28245 5.37494 5.48571 6.16342 6.52171 6.66813 6.85381 7.03481 7.19858 7.90068 8.22855 Molecular weight = 314.18amu Principal moments of inertia in cm(-1) A = 0.024492 B = 0.003461 C = 0.003257 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1142.972604 B = 8087.137178 C = 8595.257154 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.458 3.542 3 O -0.748 6.748 4 C 0.062 3.938 5 N -0.574 5.574 6 C 0.096 3.904 7 C -0.116 4.116 8 C -0.107 4.107 9 C -0.114 4.114 10 C 0.530 3.470 11 O -0.575 6.575 12 N -0.608 5.608 13 C 0.098 3.902 14 C -0.129 4.129 15 C -0.146 4.146 16 C 0.405 3.595 17 O -0.797 6.797 18 O -0.744 6.744 19 C -0.096 4.096 20 C 0.105 3.895 21 C 0.515 3.485 22 O -0.606 6.606 23 H 0.114 0.886 24 H 0.074 0.926 25 H 0.100 0.900 26 H 0.038 0.962 27 H 0.129 0.871 28 H 0.103 0.897 29 H 0.047 0.953 30 H 0.134 0.866 31 H 0.161 0.839 32 H 0.080 0.920 33 H 0.108 0.892 34 H 0.095 0.905 35 H 0.090 0.910 36 H 0.121 0.879 37 H 0.178 0.822 38 H 0.190 0.810 39 H 0.323 0.677 40 H 0.327 0.673 41 H 0.099 0.901 42 H 0.134 0.866 43 H 0.078 0.922 44 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.745 -25.176 -3.650 28.019 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 -0.635 6.635 2 C 0.297 3.703 3 O -0.668 6.668 4 C -0.064 4.064 5 N -0.304 5.304 6 C -0.026 4.026 7 C -0.153 4.153 8 C -0.145 4.145 9 C -0.138 4.138 10 C 0.318 3.682 11 O -0.453 6.453 12 N -0.342 5.342 13 C -0.023 4.023 14 C -0.167 4.167 15 C -0.164 4.164 16 C 0.366 3.634 17 O -0.628 6.628 18 O -0.576 6.576 19 C -0.134 4.134 20 C -0.016 4.016 21 C 0.303 3.697 22 O -0.489 6.489 23 H 0.132 0.868 24 H 0.093 0.907 25 H 0.118 0.882 26 H 0.057 0.943 27 H 0.147 0.853 28 H 0.122 0.878 29 H 0.066 0.934 30 H 0.152 0.848 31 H 0.178 0.822 32 H 0.098 0.902 33 H 0.126 0.874 34 H 0.114 0.886 35 H 0.109 0.891 36 H 0.139 0.861 37 H 0.195 0.805 38 H 0.207 0.793 39 H 0.156 0.844 40 H 0.161 0.839 41 H 0.118 0.882 42 H 0.152 0.848 43 H 0.096 0.904 44 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges -12.408 -22.438 -4.188 25.981 hybrid contribution 1.129 -0.836 -0.255 1.427 sum -11.280 -23.274 -4.443 26.242 Atomic orbital electron populations 1.90580 1.19637 1.91374 1.61891 1.19635 0.86749 0.88710 0.75185 1.90576 1.74547 1.37192 1.64475 1.22183 0.92930 0.87897 1.03420 1.46929 1.44184 1.32081 1.07187 1.21788 1.00625 0.96852 0.83288 1.21902 0.99091 0.93553 1.00758 1.21728 0.98141 1.04590 0.89993 1.21511 0.95871 0.97906 0.98462 1.20246 0.81435 0.84393 0.82143 1.90809 1.59383 1.23933 1.71183 1.48140 1.48805 1.07516 1.29715 1.22168 0.97782 0.78131 1.04207 1.22131 0.96160 1.01232 0.97200 1.22497 0.97687 0.92531 1.03687 1.32757 0.93255 0.26130 1.11210 1.93375 1.58490 1.27294 1.83690 1.93368 1.58504 1.23581 1.82175 1.21951 0.98112 0.85938 1.07381 1.21714 0.90491 1.00601 0.88837 1.20197 0.81428 0.85376 0.82688 1.90646 1.58857 1.61505 1.37849 0.86821 0.90724 0.88187 0.94307 0.85307 0.87810 0.93417 0.84787 0.82211 0.90158 0.87420 0.88643 0.89137 0.86119 0.80462 0.79251 0.84416 0.83932 0.88214 0.84775 0.90398 0.89573 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -56.06 17.32 19.03 0.33 -55.73 16 2 C 0.46 33.06 8.11 71.24 0.58 33.64 16 3 O -0.75 -58.98 18.00 19.05 0.34 -58.63 16 4 C 0.06 3.34 5.76 85.64 0.49 3.83 16 5 N -0.57 -25.87 2.30 -831.34 -1.92 -27.79 16 6 C 0.10 3.06 6.38 86.43 0.55 3.61 16 7 C -0.12 -2.06 6.01 30.62 0.18 -1.88 16 8 C -0.11 -2.23 5.26 30.73 0.16 -2.07 16 9 C -0.11 -3.32 1.97 -12.43 -0.02 -3.35 16 10 C 0.53 17.22 6.30 87.66 0.55 17.77 16 11 O -0.58 -27.13 15.58 8.33 0.13 -27.00 16 12 N -0.61 -11.60 2.97 -818.08 -2.43 -14.03 16 13 C 0.10 1.04 6.18 86.51 0.53 1.58 16 14 C -0.13 -0.76 5.38 30.82 0.17 -0.60 16 15 C -0.15 -0.32 1.95 -10.77 -0.02 -0.34 16 16 C 0.41 -0.05 8.82 71.98 0.63 0.58 16 17 O -0.80 -22.53 17.78 -127.47 -2.27 -24.80 16 18 O -0.74 -18.39 16.37 -127.47 -2.09 -20.48 16 19 C -0.10 -0.13 5.36 30.67 0.16 0.03 16 20 C 0.11 1.49 6.44 86.36 0.56 2.05 16 21 C 0.51 23.46 6.63 87.72 0.58 24.05 16 22 O -0.61 -34.67 15.35 8.34 0.13 -34.54 16 23 H 0.11 5.12 7.86 -2.39 -0.02 5.10 16 24 H 0.07 4.16 7.20 -2.39 -0.02 4.15 16 25 H 0.10 2.57 7.92 -2.39 -0.02 2.55 16 26 H 0.04 1.47 8.14 -2.39 -0.02 1.46 16 27 H 0.13 1.36 8.14 -2.38 -0.02 1.34 16 28 H 0.10 1.30 8.12 -2.39 -0.02 1.28 16 29 H 0.05 1.38 8.09 -2.39 -0.02 1.36 16 30 H 0.13 1.30 7.88 -2.39 -0.02 1.28 16 31 H 0.16 3.12 6.18 -2.38 -0.01 3.10 16 32 H 0.08 0.86 8.14 -2.39 -0.02 0.84 16 33 H 0.11 0.86 5.30 -2.39 -0.01 0.85 16 34 H 0.10 0.27 8.14 -2.39 -0.02 0.25 16 35 H 0.09 0.87 7.71 -2.39 -0.02 0.86 16 36 H 0.12 0.66 7.73 -2.39 -0.02 0.64 16 37 H 0.18 -1.18 8.14 -2.38 -0.02 -1.20 16 38 H 0.19 -1.84 8.14 -2.38 -0.02 -1.86 16 39 H 0.32 8.60 8.90 -74.06 -0.66 7.94 16 40 H 0.33 7.85 8.90 -74.06 -0.66 7.19 16 41 H 0.10 0.02 8.14 -2.39 -0.02 0.00 16 42 H 0.13 -0.75 8.14 -2.39 -0.02 -0.77 16 43 H 0.08 1.68 7.00 -2.39 -0.02 1.66 16 44 H 0.09 1.04 8.14 -2.39 -0.02 1.02 16 Total: -1.00 -140.72 358.30 -4.34 -145.06 By element: Atomic # 1 Polarization: 40.73 SS G_CDS: -1.69 Total: 39.05 kcal Atomic # 6 Polarization: 73.78 SS G_CDS: 5.11 Total: 78.89 kcal Atomic # 7 Polarization: -37.48 SS G_CDS: -4.34 Total: -41.82 kcal Atomic # 8 Polarization: -217.76 SS G_CDS: -3.42 Total: -221.18 kcal Total: -140.72 -4.34 -145.06 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. REAL300009850779.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 -18.233 kcal (2) G-P(sol) polarization free energy of solvation -140.721 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -158.954 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.339 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -145.060 kcal (6) G-S(sol) free energy of system = (1) + (5) -163.293 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.18 seconds