Wall clock time and date at job start Mon Jan 13 2020 22:06:32 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 1.21917 * 1 3 3 O 1.21927 * 120.00395 * 2 1 4 4 C 1.50708 * 119.99930 * 180.02562 * 2 1 3 5 5 O 1.42896 * 109.46768 * 359.97438 * 4 2 1 6 6 C 1.35717 * 116.99860 * 179.97438 * 5 4 2 7 7 C 1.38991 * 119.91239 * 179.97438 * 6 5 4 8 8 C 1.37702 * 120.08755 * 179.97438 * 7 6 5 9 9 C 1.39732 * 119.91285 * 0.02562 * 8 7 6 10 10 C 1.47598 * 120.08900 * 179.97438 * 9 8 7 11 11 O 1.21584 * 119.99938 * 352.08051 * 10 9 8 12 12 N 1.34784 * 119.99934 * 172.08010 * 10 9 8 13 13 C 1.47020 * 125.64588 * 5.35458 * 12 10 9 14 14 C 1.54331 * 107.26765 * 181.02101 * 13 12 10 15 15 C 1.55158 * 102.93961 * 22.19119 * 14 13 12 16 16 C 1.52998 * 111.00109 * 206.38404 * 15 14 13 17 Xx 1.57008 * 109.47080 * 185.00419 * 16 15 14 18 17 O 1.41998 * 119.99957 * 359.97438 * 17 16 15 19 18 O 1.42001 * 119.99828 * 180.02562 * 17 16 15 20 19 C 1.47427 * 125.64547 * 185.04461 * 12 10 9 21 20 C 1.39736 * 119.82309 * 359.97290 * 9 8 7 22 21 C 1.37703 * 119.90975 * 0.02653 * 21 9 8 23 22 H 1.08999 * 109.47087 * 239.99901 * 4 2 1 24 23 H 1.09005 * 109.46823 * 119.99564 * 4 2 1 25 24 H 1.07995 * 119.95827 * 359.97438 * 7 6 5 26 25 H 1.08000 * 120.04612 * 179.72972 * 8 7 6 27 26 H 1.09004 * 109.88291 * 300.43265 * 13 12 10 28 27 H 1.08993 * 109.88288 * 61.45172 * 13 12 10 29 28 H 1.08997 * 110.71755 * 140.55170 * 14 13 12 30 29 H 1.09001 * 110.71976 * 263.82821 * 14 13 12 31 30 H 1.09005 * 111.00469 * 82.57697 * 15 14 13 32 31 H 1.09009 * 109.47416 * 304.99919 * 16 15 14 33 32 H 1.08997 * 109.47521 * 65.00196 * 16 15 14 34 33 H 0.96696 * 113.99841 * 180.02562 * 18 17 16 35 34 H 0.96699 * 113.99985 * 179.97438 * 19 17 16 36 35 H 1.08998 * 110.36483 * 274.74668 * 20 12 10 37 36 H 1.08998 * 110.36788 * 37.06958 * 20 12 10 38 37 H 1.07999 * 120.04791 * 180.02562 * 21 9 8 39 38 H 1.08003 * 119.95303 * 180.02562 * 22 21 9 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 1.0559 0.0000 4 6 1.9727 -1.3052 -0.0006 5 8 1.0440 -2.3912 -0.0005 6 6 1.5627 -3.6454 -0.0015 7 6 0.7143 -4.7463 -0.0009 8 6 1.2367 -6.0204 -0.0025 9 6 2.6216 -6.2057 -0.0041 10 6 3.1857 -7.5696 -0.0052 11 8 2.4545 -8.5300 0.1404 12 7 4.5115 -7.7504 -0.1676 13 6 5.5191 -6.6824 -0.2422 14 6 6.8893 -7.3595 -0.4564 15 6 6.5057 -8.7380 -1.0563 16 6 7.5783 -9.7859 -0.7524 17 8 6.0420 -11.2157 -2.2711 18 8 8.0700 -12.2583 -1.3494 19 6 5.1920 -9.0522 -0.2935 20 6 3.4712 -5.0962 -0.0047 21 6 2.9409 -3.8254 -0.0032 22 1 2.5994 -1.3633 0.8894 23 1 2.5993 -1.3625 -0.8907 24 1 -0.3560 -4.6023 0.0008 25 1 0.5768 -6.8754 0.0024 26 1 5.2973 -6.0213 -1.0800 27 1 5.5255 -6.1133 0.6874 28 1 7.4959 -6.7884 -1.1592 29 1 7.4108 -7.4835 0.4927 30 1 6.3298 -8.6619 -2.1293 31 1 8.5458 -9.4286 -1.1056 32 1 7.6248 -9.9571 0.3230 33 1 5.9050 -12.0815 -2.6793 34 1 7.7663 -13.0384 -1.8334 35 1 5.4117 -9.4622 0.6922 36 1 4.5782 -9.7473 -0.8663 37 1 4.5422 -5.2352 -0.0064 38 1 3.5969 -2.9674 -0.0041 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850739.mol2 39 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 22:06:32 Heat of formation + Delta-G solvation = -109.976737 kcal Electronic energy + Delta-G solvation = -25059.783136 eV Core-core repulsion = 20908.299710 eV Total energy + Delta-G solvation = -4151.483426 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 0.87 seconds Orbital eigenvalues (eV) -41.87369 -40.95625 -39.63833 -38.97844 -37.93302 -35.09544 -34.55926 -32.76746 -32.31722 -32.18741 -31.44157 -30.73285 -29.20572 -27.38726 -25.25185 -23.77317 -23.21071 -21.68388 -21.16242 -20.44041 -19.14349 -18.60156 -17.73917 -17.30232 -17.23342 -16.83371 -16.16112 -16.06157 -15.67530 -15.49237 -15.41498 -15.37203 -15.08227 -14.81596 -14.62839 -14.49140 -14.36235 -14.07059 -13.74989 -13.52948 -13.40443 -13.34149 -12.71867 -12.46329 -12.06228 -11.90818 -11.61079 -11.14748 -10.93376 -10.83866 -10.59000 -10.47000 -10.19106 -9.91979 -9.86420 -9.84860 -9.31428 -6.32230 -1.91591 -0.19287 0.25161 1.64988 1.74449 2.16471 2.70897 2.72937 2.78849 2.97273 3.18672 3.49733 3.50298 3.63403 3.78808 3.82195 3.91752 4.03844 4.07855 4.15061 4.18436 4.25765 4.36346 4.37753 4.47478 4.50605 4.70122 4.74062 4.86254 4.90600 5.00823 5.03201 5.11462 5.23206 5.28172 5.60390 6.25598 6.35710 6.58991 6.77268 6.97226 7.74550 8.09982 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.030399 B = 0.002966 C = 0.002759 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 920.871470 B = 9437.594505 C =10145.407267 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 0.475 3.525 3 O -0.722 6.722 4 C 0.018 3.982 5 O -0.315 6.315 6 C 0.134 3.866 7 C -0.178 4.178 8 C -0.024 4.024 9 C -0.194 4.194 10 C 0.579 3.421 11 O -0.585 6.585 12 N -0.616 5.616 13 C 0.065 3.935 14 C -0.082 4.082 15 C -0.156 4.156 16 C 0.407 3.593 17 O -0.754 6.754 18 O -0.793 6.793 19 C 0.104 3.896 20 C -0.057 4.057 21 C -0.221 4.221 22 H 0.095 0.905 23 H 0.095 0.905 24 H 0.132 0.868 25 H 0.138 0.862 26 H 0.099 0.901 27 H 0.117 0.883 28 H 0.149 0.851 29 H 0.139 0.861 30 H 0.124 0.876 31 H 0.206 0.794 32 H 0.187 0.813 33 H 0.324 0.676 34 H 0.324 0.676 35 H 0.094 0.906 36 H 0.052 0.948 37 H 0.206 0.794 38 H 0.154 0.846 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.190 -19.186 1.464 30.133 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 -0.634 6.634 2 C 0.313 3.687 3 O -0.641 6.641 4 C -0.059 4.059 5 O -0.228 6.228 6 C 0.087 3.913 7 C -0.197 4.197 8 C -0.043 4.043 9 C -0.197 4.197 10 C 0.371 3.629 11 O -0.467 6.467 12 N -0.349 5.349 13 C -0.055 4.055 14 C -0.119 4.119 15 C -0.175 4.175 16 C 0.369 3.631 17 O -0.585 6.585 18 O -0.625 6.625 19 C -0.018 4.018 20 C -0.074 4.074 21 C -0.240 4.240 22 H 0.113 0.887 23 H 0.113 0.887 24 H 0.150 0.850 25 H 0.156 0.844 26 H 0.117 0.883 27 H 0.134 0.866 28 H 0.167 0.833 29 H 0.157 0.843 30 H 0.141 0.859 31 H 0.223 0.777 32 H 0.204 0.796 33 H 0.158 0.842 34 H 0.157 0.843 35 H 0.112 0.888 36 H 0.071 0.929 37 H 0.222 0.778 38 H 0.172 0.828 Dipole moment (debyes) X Y Z Total from point charges 22.675 -17.884 2.287 28.969 hybrid contribution -1.298 -1.658 -1.053 2.354 sum 21.377 -19.541 1.234 28.989 Atomic orbital electron populations 1.90634 1.19977 1.91208 1.61611 1.18896 0.86477 0.87564 0.75779 1.90661 1.74356 1.34987 1.64145 1.23722 0.92930 0.85892 1.03381 1.86244 1.37022 1.12628 1.86887 1.20075 0.94062 0.84725 0.92397 1.20496 1.00448 0.90177 1.08560 1.21035 0.94760 0.95817 0.92641 1.19695 0.94215 0.92776 1.13063 1.17973 0.81045 0.88316 0.75595 1.90774 1.59867 1.43810 1.52202 1.48238 1.05274 1.09320 1.72033 1.23141 0.86800 0.90818 1.04777 1.23110 0.96607 0.86533 1.05652 1.23710 0.94722 0.94089 1.04983 1.32710 0.97850 0.42434 0.90148 1.93362 1.58121 1.30035 1.77019 1.93332 1.57713 1.37076 1.74343 1.22496 0.93127 0.85412 1.00741 1.22819 1.03475 0.89236 0.91894 1.21589 0.92807 1.00291 1.09309 0.88712 0.88733 0.85008 0.84408 0.88327 0.86563 0.83340 0.84329 0.85856 0.77692 0.79567 0.84202 0.84259 0.88795 0.92886 0.77824 0.82831 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -52.39 17.40 25.18 0.44 -51.95 16 2 C 0.47 30.78 8.13 71.24 0.58 31.36 16 3 O -0.72 -50.40 18.00 19.03 0.34 -50.05 16 4 C 0.02 0.82 5.29 71.24 0.38 1.19 16 5 O -0.32 -14.68 9.66 -71.41 -0.69 -15.37 16 6 C 0.13 4.77 6.70 22.63 0.15 4.92 16 7 C -0.18 -5.85 9.97 22.32 0.22 -5.63 16 8 C -0.02 -0.68 9.58 22.50 0.22 -0.47 16 9 C -0.19 -4.78 5.87 -20.08 -0.12 -4.90 16 10 C 0.58 14.35 7.80 86.71 0.68 15.02 16 11 O -0.59 -20.01 16.66 -3.98 -0.07 -20.08 16 12 N -0.62 -8.44 3.33 -828.07 -2.75 -11.19 16 13 C 0.07 0.07 4.87 86.73 0.42 0.50 16 14 C -0.08 0.77 6.42 31.79 0.20 0.98 16 15 C -0.16 0.02 2.64 -9.33 -0.02 -0.01 16 16 C 0.41 -1.27 9.13 71.98 0.66 -0.61 16 17 O -0.75 -21.33 15.67 -127.47 -2.00 -23.33 16 18 O -0.79 -22.66 17.78 -127.47 -2.27 -24.93 16 19 C 0.10 1.21 6.06 86.93 0.53 1.73 16 20 C -0.06 -1.08 8.58 22.51 0.19 -0.88 16 21 C -0.22 -5.69 9.01 22.32 0.20 -5.49 16 22 H 0.09 3.76 7.65 -2.39 -0.02 3.74 16 23 H 0.09 3.76 7.65 -2.38 -0.02 3.74 16 24 H 0.13 4.34 8.06 -2.91 -0.02 4.32 16 25 H 0.14 3.91 7.66 -2.91 -0.02 3.89 16 26 H 0.10 0.10 6.66 -2.39 -0.02 0.09 16 27 H 0.12 -0.23 6.80 -2.39 -0.02 -0.25 16 28 H 0.15 -2.23 8.14 -2.39 -0.02 -2.25 16 29 H 0.14 -2.32 8.04 -2.39 -0.02 -2.34 16 30 H 0.12 0.60 7.94 -2.38 -0.02 0.58 16 31 H 0.21 -2.94 8.14 -2.38 -0.02 -2.96 16 32 H 0.19 -2.15 7.96 -2.39 -0.02 -2.17 16 33 H 0.32 9.11 8.90 -74.06 -0.66 8.45 16 34 H 0.32 8.98 8.90 -74.06 -0.66 8.32 16 35 H 0.09 0.73 7.91 -2.39 -0.02 0.71 16 36 H 0.05 1.22 7.34 -2.39 -0.02 1.21 16 37 H 0.21 1.58 2.76 -7.93 -0.02 1.55 16 38 H 0.15 3.38 6.28 -2.91 -0.02 3.37 16 Total: -1.00 -124.87 325.35 -4.31 -129.19 By element: Atomic # 1 Polarization: 31.60 SS G_CDS: -1.61 Total: 30.00 kcal Atomic # 6 Polarization: 33.42 SS G_CDS: 4.29 Total: 37.71 kcal Atomic # 7 Polarization: -8.44 SS G_CDS: -2.75 Total: -11.19 kcal Atomic # 8 Polarization: -181.46 SS G_CDS: -4.24 Total: -185.70 kcal Total: -124.87 -4.31 -129.19 kcal The number of atoms in the molecule is 38 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. REAL300009850739.mol2 39 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 19.212 kcal (2) G-P(sol) polarization free energy of solvation -124.875 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -105.663 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.314 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.189 kcal (6) G-S(sol) free energy of system = (1) + (5) -109.977 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.87 seconds