Wall clock time and date at job start Fri Jan 17 2020 00:13:13 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= 0 * 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 1.21922 * 1 3 3 O 1.21914 * 120.00260 * 2 1 4 4 C 1.50706 * 119.99502 * 179.97438 * 2 1 3 5 5 C 1.53877 * 113.59472 * 139.99943 * 4 2 1 6 6 C 1.53275 * 86.91983 * 139.68543 * 5 4 2 7 7 C 1.53253 * 87.62344 * 334.86819 * 6 5 4 8 8 C 1.52667 * 113.84198 * 89.97384 * 6 5 4 9 9 C 1.52765 * 109.75649 * 70.97784 * 8 6 5 10 10 N 1.46890 * 109.22465 * 187.72099 * 9 8 6 11 11 H 1.00900 * 109.47480 * 55.00145 * 10 9 8 12 12 H 1.00903 * 109.47862 * 294.99894 * 10 9 8 13 13 C 1.46906 * 109.47112 * 174.99970 * 10 9 8 14 14 C 1.50697 * 109.47418 * 180.02562 * 13 10 9 15 15 C 1.37951 * 120.06162 * 259.99892 * 14 13 10 16 16 C 1.38392 * 120.12089 * 180.02562 * 15 14 13 17 17 C 1.38343 * 120.24534 * 359.97438 * 16 15 14 18 18 C 1.37999 * 120.12369 * 359.97438 * 17 16 15 19 19 C 1.39364 * 119.87237 * 0.30653 * 18 17 16 20 Xx 1.57007 * 120.11986 * 179.71825 * 19 18 17 21 20 O 1.42000 * 119.99633 * 359.97438 * 20 19 18 22 21 O 1.41998 * 119.99872 * 179.97438 * 20 19 18 23 22 C 1.52545 * 110.71576 * 67.40406 * 9 8 6 24 23 C 1.53084 * 110.19220 * 288.20016 * 23 9 8 25 24 S 1.81421 * 113.45078 * 220.23958 * 6 5 4 26 25 O 1.42101 * 108.70269 * 34.50430 * 25 6 5 27 26 O 1.42098 * 108.70022 * 165.98703 * 25 6 5 28 27 H 1.08995 * 112.83757 * 8.85701 * 4 2 1 29 28 H 1.09005 * 113.63642 * 25.17958 * 5 4 2 30 29 H 1.08991 * 113.64059 * 254.19091 * 5 4 2 31 30 H 1.08996 * 113.63566 * 139.63586 * 7 6 5 32 31 H 1.08996 * 113.64060 * 270.62194 * 7 6 5 33 32 H 1.09000 * 109.42109 * 310.88820 * 8 6 5 34 33 H 1.09004 * 109.37064 * 191.03445 * 8 6 5 35 34 H 1.08994 * 109.22534 * 307.12898 * 9 8 6 36 35 H 1.09002 * 109.46804 * 59.99722 * 13 10 9 37 36 H 1.09003 * 109.46725 * 300.00342 * 13 10 9 38 37 H 1.08005 * 119.94179 * 0.02562 * 15 14 13 39 38 H 1.07998 * 119.87706 * 180.02562 * 16 15 14 40 39 H 1.07999 * 119.93927 * 180.02562 * 17 16 15 41 40 H 1.08002 * 120.06049 * 180.02562 * 18 17 16 42 41 H 0.96705 * 113.99766 * 180.02562 * 21 20 19 43 42 H 0.96703 * 113.99809 * 179.97438 * 22 20 19 44 43 H 1.09000 * 109.34952 * 48.41974 * 23 9 8 45 44 H 1.08992 * 109.34830 * 167.97988 * 23 9 8 46 45 H 1.08997 * 109.58810 * 305.48330 * 24 23 9 47 46 H 1.08997 * 109.58583 * 185.04866 * 24 23 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 1.8288 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 6 3.2161 -1.2990 -0.9058 6 6 3.9255 -2.0858 0.2018 7 6 2.9348 -1.4626 1.1911 8 6 3.7919 -3.6005 0.0655 9 6 4.6250 -4.0879 -1.1186 10 7 4.3451 -5.5105 -1.3539 11 1 3.3523 -5.6422 -1.4765 12 1 4.6608 -6.0510 -0.5625 13 6 5.0510 -5.9550 -2.5632 14 6 4.7633 -7.4143 -2.8051 15 6 5.6847 -8.3712 -2.4330 16 6 5.4221 -9.7117 -2.6550 17 6 4.2352 -10.0999 -3.2503 18 6 3.3059 -9.1513 -3.6256 19 6 3.5677 -7.7996 -3.4097 20 8 1.2982 -7.1107 -4.4517 21 8 2.7866 -5.3385 -3.6188 22 6 6.1142 -3.9081 -0.8410 23 6 6.4854 -2.4238 -0.8903 24 16 5.6419 -1.5640 0.4722 25 8 5.7323 -0.1630 0.2522 26 8 6.0949 -2.1082 1.7042 27 1 1.3245 -2.1679 -0.1537 28 1 3.6317 -0.3049 -1.0708 29 1 3.0868 -1.8639 -1.8290 30 1 2.5797 -2.1587 1.9509 31 1 3.2723 -0.5140 1.6087 32 1 2.7454 -3.8588 -0.0967 33 1 4.1459 -4.0784 0.9790 34 1 4.3546 -3.5171 -2.0068 35 1 6.1235 -5.8127 -2.4308 36 1 4.7098 -5.3712 -3.4182 37 1 6.6128 -8.0737 -1.9675 38 1 6.1460 -10.4575 -2.3617 39 1 4.0351 -11.1475 -3.4208 40 1 2.3794 -9.4556 -4.0898 41 1 0.7162 -6.3735 -4.6817 42 1 2.0822 -4.7470 -3.9172 43 1 6.3481 -4.3062 0.1464 44 1 6.6894 -4.4494 -1.5919 45 1 6.1678 -1.9991 -1.8426 46 1 7.5642 -2.3131 -0.7800 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018448839.mol2 47 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 00:13:13 Heat of formation + Delta-G solvation = 14.487430 kcal Electronic energy + Delta-G solvation = -33483.794945 eV Core-core repulsion = 28818.366200 eV Total energy + Delta-G solvation = -4665.428745 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 356.144 amu Computer time = 1.38 seconds Orbital eigenvalues (eV) -42.53249 -41.17686 -40.29649 -38.61172 -38.18529 -37.11903 -35.66352 -34.96944 -33.39632 -33.10192 -32.49217 -32.11882 -31.22119 -28.07578 -27.21287 -26.98505 -25.71205 -23.99291 -22.97307 -22.75637 -22.06670 -19.93139 -19.66992 -19.25351 -18.60191 -17.94271 -17.84795 -17.57041 -17.07107 -16.84625 -16.71492 -16.60436 -16.04010 -15.89542 -15.78980 -15.71173 -15.49848 -15.09480 -14.99147 -14.90542 -14.72490 -14.37963 -13.97850 -13.85257 -13.64994 -13.63996 -13.29915 -13.22402 -13.15743 -13.09759 -12.92610 -12.70261 -12.59942 -12.52331 -12.28806 -11.66959 -11.43750 -11.32844 -11.13717 -10.85857 -10.74894 -10.71368 -10.46685 -10.36841 -10.10442 -9.53778 -6.53894 -2.97993 -1.07738 -0.78915 -0.42421 0.91304 1.62984 2.00271 2.33916 2.43736 2.63341 2.71616 2.78590 2.83193 2.91628 3.06758 3.19571 3.23816 3.27218 3.43279 3.47161 3.62181 3.68679 3.81800 3.83965 3.93607 4.02460 4.04185 4.06030 4.17389 4.28128 4.40393 4.46912 4.51052 4.53530 4.57371 4.58664 4.60620 4.71458 4.76427 4.79251 4.81829 4.88778 4.88951 4.96417 5.02164 5.22420 5.26038 6.34165 6.53829 8.00579 8.25466 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.754 6.754 2 C 0.459 3.541 3 O -0.738 6.738 4 C -0.164 4.164 5 C -0.088 4.088 6 C -0.520 4.520 7 C -0.097 4.097 8 C -0.110 4.110 9 C 0.025 3.975 10 N -0.482 5.482 11 H 0.438 0.562 12 H 0.448 0.552 13 C 0.036 3.964 14 C -0.116 4.116 15 C -0.021 4.021 16 C -0.090 4.090 17 C -0.040 4.040 18 C -0.135 4.135 19 C 0.326 3.674 20 O -0.763 6.763 21 O -0.704 6.704 22 C -0.135 4.135 23 C -0.564 4.564 24 S 2.383 3.617 25 O -1.000 7.000 26 O -0.961 6.961 27 H 0.116 0.884 28 H 0.067 0.933 29 H 0.130 0.870 30 H 0.113 0.887 31 H 0.047 0.953 32 H 0.118 0.882 33 H 0.144 0.856 34 H 0.155 0.845 35 H 0.209 0.791 36 H 0.150 0.850 37 H 0.242 0.758 38 H 0.201 0.799 39 H 0.188 0.812 40 H 0.155 0.845 41 H 0.330 0.670 42 H 0.346 0.654 43 H 0.139 0.861 44 H 0.175 0.825 45 H 0.165 0.835 46 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.796 -43.206 -7.971 51.462 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 -0.673 6.673 2 C 0.299 3.701 3 O -0.656 6.656 4 C -0.185 4.185 5 C -0.126 4.126 6 C -0.610 4.610 7 C -0.135 4.135 8 C -0.148 4.148 9 C -0.079 4.079 10 N 0.021 4.979 11 H 0.275 0.725 12 H 0.285 0.715 13 C -0.085 4.085 14 C -0.117 4.117 15 C -0.038 4.038 16 C -0.107 4.107 17 C -0.057 4.057 18 C -0.153 4.153 19 C 0.318 3.682 20 O -0.593 6.593 21 O -0.539 6.539 22 C -0.173 4.173 23 C -0.699 4.699 24 S 2.571 3.429 25 O -0.997 6.997 26 O -0.959 6.959 27 H 0.134 0.866 28 H 0.086 0.914 29 H 0.148 0.852 30 H 0.131 0.869 31 H 0.066 0.934 32 H 0.136 0.864 33 H 0.162 0.838 34 H 0.173 0.827 35 H 0.226 0.774 36 H 0.167 0.833 37 H 0.259 0.741 38 H 0.218 0.782 39 H 0.205 0.795 40 H 0.173 0.827 41 H 0.164 0.836 42 H 0.184 0.816 43 H 0.157 0.843 44 H 0.192 0.808 45 H 0.183 0.817 46 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 28.115 -43.131 -7.028 51.962 hybrid contribution -3.772 2.194 -1.107 4.501 sum 24.343 -40.937 -8.135 48.318 Atomic orbital electron populations 1.90597 1.21185 1.92025 1.63522 1.19596 0.85987 0.89561 0.74941 1.90625 1.74293 1.37827 1.62865 1.23347 0.97089 0.98918 0.99141 1.22546 0.93701 0.99877 0.96443 1.30591 1.20253 1.05381 1.04780 1.22366 0.95034 0.99966 0.96150 1.21720 1.05046 0.87505 1.00577 1.23182 0.99139 0.81316 1.04275 1.44020 1.21857 1.14121 1.17862 0.72481 0.71485 1.22971 1.04755 0.90606 0.90122 1.20562 0.88112 0.99022 1.04019 1.22386 0.97457 0.89219 0.94735 1.22462 0.96449 0.98485 0.93264 1.22010 0.90241 0.99402 0.94085 1.22121 1.03829 0.87461 1.01893 1.29080 0.70339 0.67554 1.01180 1.93372 1.47232 1.30343 1.88379 1.92910 1.39092 1.33773 1.88111 1.22138 0.91156 0.93031 1.10973 1.29949 1.15389 1.07596 1.16942 1.09014 0.78436 0.75911 0.79499 1.93611 1.85565 1.33165 1.87367 1.93541 1.79106 1.80510 1.42694 0.86572 0.91448 0.85199 0.86911 0.93417 0.86414 0.83761 0.82696 0.77400 0.83280 0.74148 0.78207 0.79472 0.82722 0.83563 0.81561 0.84332 0.80790 0.81672 0.80608 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 -0.75 -42.99 18.00 19.05 0.34 -42.65 16 2 C 0.46 21.87 7.38 71.24 0.53 22.39 16 3 O -0.74 -41.67 17.18 19.08 0.33 -41.34 16 4 C -0.16 -3.58 3.86 -10.95 -0.04 -3.63 16 5 C -0.09 -0.73 6.52 30.98 0.20 -0.53 16 6 C -0.52 1.60 0.92 -10.73 -0.01 1.59 16 7 C -0.10 -1.34 6.79 30.98 0.21 -1.13 16 8 C -0.11 2.55 4.41 30.41 0.13 2.69 16 9 C 0.03 -0.90 2.02 44.69 0.09 -0.81 16 10 N -0.48 21.62 1.41 -496.78 -0.70 20.92 16 11 H 0.44 -17.53 6.96 -89.69 -0.62 -18.15 16 12 H 0.45 -24.79 8.59 -89.69 -0.77 -25.57 16 13 C 0.04 -1.60 4.37 85.55 0.37 -1.22 16 14 C -0.12 4.61 5.38 -19.65 -0.11 4.50 16 15 C -0.02 0.97 9.66 22.24 0.21 1.18 16 16 C -0.09 3.67 10.04 22.33 0.22 3.89 16 17 C -0.04 1.34 10.03 22.24 0.22 1.56 16 18 C -0.14 3.35 9.75 22.48 0.22 3.57 16 19 C 0.33 -8.23 9.76 22.82 0.22 -8.01 16 20 O -0.76 -3.71 17.25 -127.47 -2.20 -5.91 16 21 O -0.70 10.39 12.39 -127.47 -1.58 8.81 16 22 C -0.14 5.13 5.00 30.47 0.15 5.28 16 23 C -0.56 13.06 6.37 72.01 0.46 13.52 16 24 S 2.38 -4.39 4.72 -56.49 -0.27 -4.65 16 25 O -1.00 -16.04 17.25 -127.41 -2.20 -18.24 16 26 O -0.96 -1.79 18.04 -127.41 -2.30 -4.09 16 27 H 0.12 1.77 7.65 -2.39 -0.02 1.75 16 28 H 0.07 1.32 6.86 -2.38 -0.02 1.31 16 29 H 0.13 -0.52 7.10 -2.39 -0.02 -0.54 16 30 H 0.11 0.74 8.09 -2.39 -0.02 0.72 16 31 H 0.05 1.18 7.96 -2.39 -0.02 1.17 16 32 H 0.12 -2.70 7.29 -2.39 -0.02 -2.72 16 33 H 0.14 -4.31 8.10 -2.38 -0.02 -4.33 16 34 H 0.16 -5.28 6.85 -2.39 -0.02 -5.30 16 35 H 0.21 -11.69 5.86 -2.39 -0.01 -11.70 16 36 H 0.15 -5.41 5.72 -2.39 -0.01 -5.43 16 37 H 0.24 -13.68 8.04 -2.91 -0.02 -13.71 16 38 H 0.20 -9.08 8.06 -2.91 -0.02 -9.10 16 39 H 0.19 -6.69 8.06 -2.91 -0.02 -6.71 16 40 H 0.16 -2.73 7.77 -2.91 -0.02 -2.75 16 41 H 0.33 1.48 8.90 -74.05 -0.66 0.82 16 42 H 0.35 -3.25 8.90 -74.06 -0.66 -3.91 16 43 H 0.14 -5.73 8.02 -2.39 -0.02 -5.75 16 44 H 0.17 -8.66 5.82 -2.39 -0.01 -8.68 16 45 H 0.17 -4.19 8.12 -2.39 -0.02 -4.21 16 46 H 0.18 -4.60 8.14 -2.39 -0.02 -4.62 16 Total: 0.00 -161.19 375.37 -8.53 -169.72 By element: Atomic # 1 Polarization: -124.36 SS G_CDS: -3.05 Total: -127.41 kcal Atomic # 6 Polarization: 41.76 SS G_CDS: 3.09 Total: 44.85 kcal Atomic # 7 Polarization: 21.62 SS G_CDS: -0.70 Total: 20.92 kcal Atomic # 8 Polarization: -95.82 SS G_CDS: -7.60 Total: -103.42 kcal Atomic # 16 Polarization: -4.39 SS G_CDS: -0.27 Total: -4.65 kcal Total: -161.19 -8.53 -169.72 kcal The number of atoms in the molecule is 46 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. REAL300018448839.mol2 47 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 184.205 kcal (2) G-P(sol) polarization free energy of solvation -161.189 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 23.016 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.529 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -169.717 kcal (6) G-S(sol) free energy of system = (1) + (5) 14.487 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.38 seconds