Wall clock time and date at job start Fri Jan 17 2020 01:24:25 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 1.21921 * 1 3 3 O 1.21915 * 120.00094 * 2 1 4 4 C 1.50710 * 119.99641 * 180.02562 * 2 1 3 5 5 C 1.50695 * 112.84985 * 9.66389 * 4 2 1 6 6 C 1.38266 * 119.96299 * 102.48269 * 5 4 2 7 7 C 1.38307 * 120.15260 * 179.97438 * 6 5 4 8 8 C 1.38089 * 120.07256 * 359.97438 * 7 6 5 9 9 C 1.38932 * 119.92273 * 0.02758 * 8 7 6 10 10 N 1.39673 * 120.06971 * 179.97438 * 9 8 7 11 11 C 1.46494 * 120.00572 * 359.97438 * 10 9 8 12 12 C 1.50695 * 109.47548 * 180.02562 * 11 10 9 13 13 C 1.37956 * 120.06179 * 252.75051 * 12 11 10 14 14 C 1.38387 * 120.12463 * 179.97438 * 13 12 11 15 15 C 1.38354 * 120.24516 * 359.97438 * 14 13 12 16 16 C 1.37999 * 120.11551 * 0.02562 * 15 14 13 17 17 C 1.39360 * 119.88168 * 359.97438 * 16 15 14 18 Xx 1.57000 * 120.12486 * 179.97438 * 17 16 15 19 18 O 1.41995 * 119.99932 * 47.34191 * 18 17 16 20 19 O 1.41997 * 120.00355 * 227.34912 * 18 17 16 21 20 C 1.38125 * 119.96320 * 282.74059 * 5 4 2 22 21 C 1.53779 * 113.68684 * 140.93407 * 4 2 1 23 22 C 1.53782 * 87.08289 * 89.12427 * 22 4 2 24 23 C 1.53779 * 113.60958 * 238.46903 * 4 2 1 25 24 H 1.07997 * 119.92488 * 0.02562 * 6 5 4 26 25 H 1.07995 * 119.96461 * 180.02562 * 7 6 5 27 26 H 1.07990 * 120.03711 * 179.97438 * 8 7 6 28 27 H 0.97007 * 119.99664 * 179.97438 * 10 9 8 29 28 H 1.09004 * 109.46810 * 60.00103 * 11 10 9 30 29 H 1.09005 * 109.47114 * 300.00674 * 11 10 9 31 30 H 1.07999 * 119.94025 * 0.02562 * 13 12 11 32 31 H 1.08004 * 119.88191 * 180.27972 * 14 13 12 33 32 H 1.07998 * 119.93902 * 179.97438 * 15 14 13 34 33 H 1.07999 * 120.05645 * 180.02562 * 16 15 14 35 34 H 0.96708 * 113.99896 * 0.02562 * 19 18 17 36 35 H 0.96702 * 113.99760 * 5.41846 * 20 18 17 37 36 H 1.07999 * 120.04028 * 0.02562 * 21 5 4 38 37 H 1.09000 * 113.61085 * 203.67584 * 22 4 2 39 38 H 1.08999 * 113.61681 * 334.57747 * 22 4 2 40 39 H 1.08998 * 113.61543 * 270.87916 * 23 22 4 41 40 H 1.09004 * 113.61395 * 139.97316 * 23 22 4 42 41 H 1.08999 * 113.61924 * 25.34603 * 24 4 2 43 42 H 1.09000 * 113.61354 * 156.25715 * 24 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 1.0796 -2.4963 -0.2342 6 6 1.0455 -3.1006 -1.4774 7 6 0.2277 -4.1943 -1.6960 8 6 -0.5575 -4.6869 -0.6724 9 6 -0.5256 -4.0821 0.5779 10 7 -1.3189 -4.5774 1.6153 11 6 -2.1862 -5.7354 1.3856 12 6 -2.9302 -6.0655 2.6538 13 6 -2.5857 -7.1825 3.3864 14 6 -3.2677 -7.4865 4.5515 15 6 -4.2977 -6.6727 4.9886 16 6 -4.6507 -5.5528 4.2636 17 6 -3.9673 -5.2419 3.0896 18 8 -4.5483 -2.7235 2.9155 19 8 -4.5401 -4.0649 0.8541 20 6 0.2920 -2.9800 0.7922 21 6 3.2285 -1.2932 -0.8881 22 6 3.9983 -0.7883 0.3437 23 6 2.9188 -1.4708 1.2004 24 1 1.6595 -2.7182 -2.2793 25 1 0.2038 -4.6642 -2.6681 26 1 -1.1961 -5.5406 -0.8439 27 1 -1.2956 -4.1545 2.4881 28 1 -1.5793 -6.5903 1.0870 29 1 -2.9005 -5.5034 0.5955 30 1 -1.7817 -7.8205 3.0504 31 1 -2.9918 -8.3595 5.1244 32 1 -4.8269 -6.9149 5.8984 33 1 -5.4546 -4.9181 4.6059 34 1 -4.4067 -2.7574 3.8716 35 1 -4.4753 -4.9662 0.5099 36 1 0.3156 -2.5047 1.7618 37 1 3.5378 -2.2842 -1.2203 38 1 3.1818 -0.5686 -1.7010 39 1 4.0082 0.2976 0.4374 40 1 4.9877 -1.2326 0.4527 41 1 2.6221 -0.8894 2.0734 42 1 3.1435 -2.5103 1.4391 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 REAL300018654521.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:24:25 Heat of formation + Delta-G solvation = 34.070203 kcal Electronic energy + Delta-G solvation = -27659.310499 eV Core-core repulsion = 23611.221761 eV Total energy + Delta-G solvation = -4048.088738 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.150 amu Computer time = 1.28 seconds Orbital eigenvalues (eV) -42.14398 -40.96101 -40.23060 -38.21138 -37.40071 -35.03656 -33.74337 -32.63908 -32.02721 -31.40488 -31.23702 -30.68453 -27.74872 -27.02146 -26.62515 -24.13782 -23.57724 -23.09924 -22.27547 -22.06786 -19.65750 -18.75599 -18.29271 -17.52925 -17.15049 -16.98381 -16.89311 -16.49731 -16.09083 -15.82229 -15.58638 -15.48656 -15.24307 -15.00913 -14.85757 -14.58905 -14.17045 -14.10501 -13.78863 -13.57072 -13.34443 -13.27024 -13.14031 -12.99459 -12.66452 -12.45799 -12.04984 -11.59874 -11.37124 -11.26368 -10.52941 -10.41267 -10.35958 -10.34954 -10.34635 -9.52966 -9.49032 -9.47495 -9.40839 -8.72567 -6.48082 -1.83212 -0.35970 -0.12579 -0.07291 -0.02558 1.21894 2.13696 2.36781 2.76812 2.86560 3.08336 3.21755 3.23226 3.53195 3.61786 3.66390 3.74133 3.78324 3.87619 3.89867 3.92091 3.95593 3.98398 4.05485 4.10808 4.21885 4.46759 4.48620 4.57709 4.66030 4.67999 4.70066 4.73403 4.75712 4.87554 4.96773 5.02428 5.03866 5.11283 5.16483 5.17283 5.22301 5.26196 5.35556 5.52721 5.63600 7.53701 7.88562 7.97681 8.24987 Molecular weight = 313.15amu Principal moments of inertia in cm(-1) A = 0.016936 B = 0.003634 C = 0.003491 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1652.867057 B = 7703.166376 C = 8018.839918 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.737 6.737 2 C 0.488 3.512 3 O -0.722 6.722 4 C -0.132 4.132 5 C -0.030 4.030 6 C 0.001 3.999 7 C -0.080 4.080 8 C -0.093 4.093 9 C 0.227 3.773 10 N -0.499 5.499 11 C 0.109 3.891 12 C -0.149 4.149 13 C -0.032 4.032 14 C -0.107 4.107 15 C -0.047 4.047 16 C -0.163 4.163 17 C 0.242 3.758 18 O -1.012 7.012 19 O -0.973 6.973 20 C -0.113 4.113 21 C -0.102 4.102 22 C -0.128 4.128 23 C -0.107 4.107 24 H 0.176 0.824 25 H 0.211 0.789 26 H 0.199 0.801 27 H 0.422 0.578 28 H 0.209 0.791 29 H 0.117 0.883 30 H 0.222 0.778 31 H 0.206 0.794 32 H 0.191 0.809 33 H 0.129 0.871 34 H 0.223 0.777 35 H 0.232 0.768 36 H 0.123 0.877 37 H 0.135 0.865 38 H 0.048 0.952 39 H 0.051 0.949 40 H 0.107 0.893 41 H 0.033 0.967 42 H 0.126 0.874 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.038 -37.191 3.308 40.636 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 -0.655 6.655 2 C 0.327 3.673 3 O -0.639 6.639 4 C -0.134 4.134 5 C -0.032 4.032 6 C -0.017 4.017 7 C -0.098 4.098 8 C -0.111 4.111 9 C 0.103 3.897 10 N -0.119 5.119 11 C -0.011 4.011 12 C -0.150 4.150 13 C -0.049 4.049 14 C -0.124 4.124 15 C -0.065 4.065 16 C -0.181 4.181 17 C 0.227 3.773 18 O -0.829 6.829 19 O -0.791 6.791 20 C -0.132 4.132 21 C -0.139 4.139 22 C -0.165 4.165 23 C -0.145 4.145 24 H 0.193 0.807 25 H 0.228 0.772 26 H 0.216 0.784 27 H 0.260 0.740 28 H 0.225 0.775 29 H 0.134 0.866 30 H 0.238 0.762 31 H 0.223 0.777 32 H 0.208 0.792 33 H 0.146 0.854 34 H 0.047 0.953 35 H 0.060 0.940 36 H 0.141 0.859 37 H 0.153 0.847 38 H 0.067 0.933 39 H 0.070 0.930 40 H 0.125 0.875 41 H 0.052 0.948 42 H 0.144 0.856 Dipole moment (debyes) X Y Z Total from point charges 15.454 -36.154 2.741 39.414 hybrid contribution -1.451 2.665 0.704 3.115 sum 14.004 -33.488 3.446 36.462 Atomic orbital electron populations 1.90726 1.20426 1.91237 1.63102 1.18715 0.85622 0.87805 0.75147 1.90588 1.74107 1.36195 1.63052 1.22125 0.94978 0.93497 1.02813 1.19855 0.95552 0.93837 0.93938 1.22609 0.92811 0.91028 0.95271 1.22039 0.92224 0.94099 1.01484 1.22129 0.98650 1.01547 0.88766 1.19002 0.88811 0.92004 0.89930 1.47102 1.27173 1.24708 1.12940 1.22128 0.93894 0.88306 0.96722 1.20355 0.97274 0.96584 1.00763 1.21925 0.99757 0.90927 0.92329 1.22198 0.93330 1.00836 0.96038 1.21850 0.97059 0.88551 0.99045 1.21850 1.03053 1.00355 0.92848 1.29379 0.95385 0.67156 0.85408 1.94647 1.96892 1.79364 1.11999 1.94816 1.97424 1.19164 1.67682 1.21215 0.95447 0.94357 1.02166 1.22872 0.91905 1.02802 0.96298 1.22649 0.98180 0.99975 0.95673 1.22850 0.94985 1.02229 0.94397 0.80688 0.77207 0.78424 0.73975 0.77504 0.86643 0.76172 0.77664 0.79198 0.85366 0.95285 0.94039 0.85947 0.84735 0.93294 0.93023 0.87492 0.94822 0.85589 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 -0.74 -54.21 17.03 19.05 0.32 -53.89 16 2 C 0.49 30.63 7.24 71.24 0.52 31.14 16 3 O -0.72 -50.07 16.16 19.07 0.31 -49.77 16 4 C -0.13 -5.29 1.05 -53.15 -0.06 -5.34 16 5 C -0.03 -0.93 4.31 -19.89 -0.09 -1.02 16 6 C 0.00 0.01 9.02 22.29 0.20 0.21 16 7 C -0.08 -0.89 10.04 22.25 0.22 -0.67 16 8 C -0.09 -1.24 9.31 22.40 0.21 -1.03 16 9 C 0.23 5.14 6.65 38.21 0.25 5.40 16 10 N -0.50 -11.03 5.72 -343.14 -1.96 -13.00 16 11 C 0.11 1.72 4.68 85.63 0.40 2.12 16 12 C -0.15 -2.72 5.25 -19.65 -0.10 -2.83 16 13 C -0.03 -0.10 9.66 22.24 0.21 0.12 16 14 C -0.11 -0.21 10.04 22.33 0.22 0.01 16 15 C -0.05 -0.50 10.04 22.24 0.22 -0.27 16 16 C -0.16 -4.51 9.90 22.48 0.22 -4.29 16 17 C 0.24 8.90 8.92 22.82 0.20 9.10 16 18 O -1.01 -85.30 17.89 -127.47 -2.28 -87.58 16 19 O -0.97 -72.04 16.82 -127.47 -2.14 -74.18 16 20 C -0.11 -3.51 9.02 22.40 0.20 -3.31 16 21 C -0.10 -3.05 6.04 31.12 0.19 -2.86 16 22 C -0.13 -4.02 7.63 31.12 0.24 -3.78 16 23 C -0.11 -3.52 6.85 31.12 0.21 -3.31 16 24 H 0.18 2.55 7.04 -2.91 -0.02 2.53 16 25 H 0.21 0.13 8.06 -2.91 -0.02 0.11 16 26 H 0.20 0.85 6.73 -2.92 -0.02 0.83 16 27 H 0.42 10.66 8.48 -92.70 -0.79 9.87 16 28 H 0.21 -0.52 7.74 -2.38 -0.02 -0.54 16 29 H 0.12 3.03 4.90 -2.38 -0.01 3.01 16 30 H 0.22 -2.10 7.98 -2.91 -0.02 -2.13 16 31 H 0.21 -1.68 8.06 -2.91 -0.02 -1.70 16 32 H 0.19 0.53 8.06 -2.91 -0.02 0.51 16 33 H 0.13 4.31 8.06 -2.91 -0.02 4.29 16 34 H 0.22 16.55 8.85 -74.05 -0.66 15.90 16 35 H 0.23 13.86 6.83 -74.06 -0.51 13.35 16 36 H 0.12 4.33 8.02 -2.91 -0.02 4.31 16 37 H 0.13 2.33 7.46 -2.39 -0.02 2.31 16 38 H 0.05 1.71 8.10 -2.39 -0.02 1.69 16 39 H 0.05 2.13 7.03 -2.39 -0.02 2.12 16 40 H 0.11 2.30 8.14 -2.38 -0.02 2.28 16 41 H 0.03 1.31 8.09 -2.39 -0.02 1.29 16 42 H 0.13 2.74 8.09 -2.39 -0.02 2.72 16 Total: -1.00 -191.73 355.01 -4.54 -196.26 By element: Atomic # 1 Polarization: 65.02 SS G_CDS: -2.27 Total: 62.75 kcal Atomic # 6 Polarization: 15.91 SS G_CDS: 3.49 Total: 19.40 kcal Atomic # 7 Polarization: -11.03 SS G_CDS: -1.96 Total: -13.00 kcal Atomic # 8 Polarization: -261.62 SS G_CDS: -3.79 Total: -265.41 kcal Total: -191.73 -4.54 -196.26 kcal The number of atoms in the molecule is 42 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. REAL300018654521.mol2 43 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 230.333 kcal (2) G-P(sol) polarization free energy of solvation -191.726 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 38.608 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.537 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -196.263 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.070 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.28 seconds