Wall clock time and date at job start Mon Jan 13 2020 22:29:44 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 C 2 2 C 1.53001 * 1 3 3 C 1.53000 * 115.56548 * 2 1 4 4 C 1.52999 * 117.49965 * 145.69468 * 2 1 3 5 5 C 1.52996 * 60.00131 * 107.48556 * 4 2 1 6 6 C 1.50704 * 117.49990 * 252.48604 * 5 4 2 7 7 O 1.21921 * 119.99924 * 306.57197 * 6 5 4 8 8 O 1.21922 * 120.00000 * 126.57934 * 6 5 4 9 9 C 1.50707 * 117.49581 * 107.49100 * 5 4 2 10 10 O 1.21277 * 119.99640 * 241.08949 * 9 5 4 11 11 N 1.34773 * 119.99916 * 61.08909 * 9 5 4 12 12 C 1.46877 * 120.47387 * 4.69451 * 11 9 5 13 13 C 1.52882 * 109.01221 * 235.44942 * 12 11 9 14 14 C 1.52758 * 109.16018 * 307.69193 * 13 12 11 15 15 C 1.53393 * 113.52915 * 188.80125 * 14 13 12 16 16 C 1.53850 * 86.98026 * 89.33208 * 15 14 13 17 17 C 1.52994 * 113.60437 * 139.72771 * 16 15 14 18 Xx 1.56995 * 109.47694 * 87.43454 * 17 16 15 19 18 O 1.42006 * 120.00340 * 149.99974 * 18 17 16 20 19 O 1.42006 * 120.00040 * 330.00457 * 18 17 16 21 20 C 1.53425 * 113.47875 * 286.63920 * 14 13 12 22 21 C 1.52756 * 113.00823 * 57.65235 * 14 13 12 23 22 C 1.46883 * 120.46788 * 184.97254 * 11 9 5 24 23 H 1.09003 * 109.46810 * 325.70138 * 1 2 3 25 24 H 1.09002 * 109.47222 * 85.69959 * 1 2 3 26 25 H 1.08998 * 109.47187 * 205.69957 * 1 2 3 27 26 H 1.08994 * 109.47242 * 154.29483 * 3 2 1 28 27 H 1.09000 * 109.47104 * 274.30260 * 3 2 1 29 28 H 1.08999 * 109.46428 * 34.29934 * 3 2 1 30 29 H 1.09003 * 117.49897 * 359.97438 * 4 2 1 31 30 H 1.08994 * 117.49960 * 214.97976 * 4 2 1 32 31 H 1.09001 * 109.58889 * 355.28016 * 12 11 9 33 32 H 1.09001 * 109.59275 * 115.70443 * 12 11 9 34 33 H 1.08995 * 109.60697 * 187.71607 * 13 12 11 35 34 H 1.09003 * 109.39792 * 67.52665 * 13 12 11 36 35 H 1.09002 * 113.63320 * 203.85420 * 15 14 13 37 36 H 1.09007 * 113.62775 * 334.80948 * 15 14 13 38 37 H 1.09001 * 113.60429 * 270.59509 * 16 15 14 39 38 H 1.08998 * 109.47459 * 207.43595 * 17 16 15 40 39 H 1.09002 * 109.47359 * 327.43340 * 17 16 15 41 40 H 0.96697 * 113.99670 * 180.02562 * 19 18 17 42 41 H 0.96699 * 114.00454 * 179.97438 * 20 18 17 43 42 H 1.08999 * 113.63395 * 25.14153 * 21 14 13 44 43 H 1.08997 * 113.63376 * 156.01595 * 21 14 13 45 44 H 1.08999 * 109.53351 * 182.33268 * 22 14 13 46 45 H 1.08998 * 109.53257 * 62.10058 * 22 14 13 47 46 H 1.09006 * 109.58670 * 244.29047 * 23 11 9 48 47 H 1.08993 * 109.58860 * 4.57207 * 23 11 9 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.1903 1.3802 0.0000 4 6 2.2365 -1.1210 0.7649 5 6 2.2364 -1.1210 -0.7651 6 6 1.3723 -2.1409 -1.4610 7 8 1.4821 -3.3233 -1.1845 8 8 0.5636 -1.7837 -2.3005 9 6 3.5293 -0.7811 -1.4609 10 8 3.5890 0.1853 -2.1912 11 7 4.6191 -1.5511 -1.2716 12 6 4.5329 -2.7804 -0.4724 13 6 5.5680 -2.7178 0.6509 14 6 6.9377 -2.4008 0.0534 15 6 8.0884 -2.5242 1.0602 16 6 8.1914 -4.0000 0.6382 17 6 9.6312 -4.5013 0.5095 18 8 11.0926 -6.0635 1.9706 19 8 9.6223 -4.4470 3.0995 20 6 7.5630 -3.5808 -0.7020 21 6 6.9563 -1.0938 -0.7370 22 6 5.9113 -1.1696 -1.8564 23 1 -0.3633 0.8490 0.5791 24 1 -0.3634 0.0771 -1.0248 25 1 -0.3633 -0.9260 0.4456 26 1 3.1823 1.3084 0.4457 27 1 2.2775 1.7412 -1.0248 28 1 1.5812 2.0742 0.5791 29 1 1.6112 -1.8584 1.2685 30 1 3.1715 -0.8753 1.2682 31 1 3.5348 -2.8679 -0.0431 32 1 4.7372 -3.6434 -1.1061 33 1 5.6080 -3.6779 1.1653 34 1 5.2889 -1.9360 1.3573 35 1 8.9649 -1.9322 0.7967 36 1 7.7789 -2.3866 2.0964 37 1 7.5610 -4.6672 1.2261 38 1 9.6695 -5.3141 -0.2157 39 1 10.2715 -3.6853 0.1747 40 1 11.3382 -6.3153 2.8713 41 1 9.9888 -4.8316 3.9074 42 1 6.8310 -4.2929 -1.0831 43 1 8.2931 -3.2808 -1.4537 44 1 7.9450 -0.9444 -1.1710 45 1 6.7192 -0.2628 -0.0728 46 1 6.2151 -1.9164 -2.5901 47 1 5.8204 -0.1975 -2.3409 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 REAL300009850808.mol2 48 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 22:29:44 Heat of formation + Delta-G solvation = -84.991948 kcal Electronic energy + Delta-G solvation = -30094.732552 eV Core-core repulsion = 25897.316545 eV Total energy + Delta-G solvation = -4197.416007 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.196 amu Computer time = 1.35 seconds Orbital eigenvalues (eV) -42.20592 -41.19643 -39.42142 -37.81433 -37.09243 -34.91363 -33.01383 -32.69729 -32.24705 -32.14337 -30.47361 -28.79242 -28.47886 -26.96118 -25.95829 -24.44611 -24.28459 -22.16114 -21.13790 -20.91420 -19.43699 -18.54233 -17.83616 -17.20977 -16.78532 -16.60822 -15.89212 -15.78833 -15.59701 -15.53943 -15.50071 -15.31416 -14.90016 -14.83906 -14.66427 -14.56989 -14.33494 -14.02667 -13.96730 -13.76755 -13.46897 -13.20417 -13.08968 -12.97457 -12.80927 -12.43208 -12.28512 -12.19204 -12.17836 -11.72185 -11.51838 -11.34073 -11.08043 -10.93055 -10.76117 -10.75561 -10.45781 -10.33403 -10.24754 -9.86655 -9.70869 -9.48012 -6.28326 -1.85081 1.50774 1.97427 2.63718 2.86221 2.97519 3.11523 3.20837 3.41744 3.50795 3.54049 3.72278 3.77569 3.79725 3.86103 3.97830 4.08654 4.12592 4.20687 4.32577 4.38013 4.47142 4.52746 4.56272 4.62651 4.66457 4.68912 4.72012 4.78874 4.83151 4.87654 4.91231 4.93955 4.94881 5.01386 5.05460 5.08231 5.10813 5.15653 5.25678 5.34626 5.37849 5.43394 5.70261 6.29744 6.62858 6.83810 7.15297 7.93114 8.33768 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.021677 B = 0.003658 C = 0.003603 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1291.392372 B = 7652.998684 C = 7770.143711 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.105 4.105 2 C -0.095 4.095 3 C -0.099 4.099 4 C -0.120 4.120 5 C -0.226 4.226 6 C 0.524 3.476 7 O -0.711 6.711 8 O -0.723 6.723 9 C 0.563 3.437 10 O -0.576 6.576 11 N -0.602 5.602 12 C 0.103 3.897 13 C -0.104 4.104 14 C -0.079 4.079 15 C -0.111 4.111 16 C -0.169 4.169 17 C 0.406 3.594 18 O -0.814 6.814 19 O -0.736 6.736 20 C -0.082 4.082 21 C -0.102 4.102 22 C 0.101 3.899 23 H 0.094 0.906 24 H 0.037 0.963 25 H 0.037 0.963 26 H 0.059 0.941 27 H 0.046 0.954 28 H 0.087 0.913 29 H 0.090 0.910 30 H 0.118 0.882 31 H 0.077 0.923 32 H 0.067 0.933 33 H 0.089 0.911 34 H 0.066 0.934 35 H 0.121 0.879 36 H 0.061 0.939 37 H 0.123 0.877 38 H 0.176 0.824 39 H 0.188 0.812 40 H 0.320 0.680 41 H 0.325 0.675 42 H 0.096 0.904 43 H 0.143 0.857 44 H 0.121 0.879 45 H 0.060 0.940 46 H 0.083 0.917 47 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.316 3.318 4.301 19.104 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 C -0.162 4.162 2 C -0.096 4.096 3 C -0.156 4.156 4 C -0.157 4.157 5 C -0.231 4.231 6 C 0.360 3.640 7 O -0.628 6.628 8 O -0.640 6.640 9 C 0.352 3.648 10 O -0.456 6.456 11 N -0.334 5.334 12 C -0.019 4.019 13 C -0.142 4.142 14 C -0.079 4.079 15 C -0.148 4.148 16 C -0.187 4.187 17 C 0.368 3.632 18 O -0.645 6.645 19 O -0.568 6.568 20 C -0.119 4.119 21 C -0.139 4.139 22 C -0.020 4.020 23 H 0.112 0.888 24 H 0.056 0.944 25 H 0.056 0.944 26 H 0.078 0.922 27 H 0.065 0.935 28 H 0.106 0.894 29 H 0.108 0.892 30 H 0.136 0.864 31 H 0.095 0.905 32 H 0.085 0.915 33 H 0.108 0.892 34 H 0.084 0.916 35 H 0.139 0.861 36 H 0.080 0.920 37 H 0.141 0.859 38 H 0.194 0.806 39 H 0.206 0.794 40 H 0.153 0.847 41 H 0.159 0.841 42 H 0.114 0.886 43 H 0.161 0.839 44 H 0.139 0.861 45 H 0.079 0.921 46 H 0.101 0.899 47 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 17.616 4.056 2.303 18.223 hybrid contribution -0.198 -0.938 1.548 1.821 sum 17.418 3.118 3.851 18.109 Atomic orbital electron populations 1.21261 0.92038 1.01648 1.01278 1.21736 0.95418 0.91893 1.00530 1.21283 0.99717 0.92787 1.01805 1.23210 1.02563 0.99924 0.89989 1.22664 0.98172 1.05394 0.96880 1.17657 0.80648 0.85478 0.80178 1.90567 1.77140 1.21779 1.73295 1.90602 1.45616 1.85375 1.42425 1.19397 0.83953 0.81412 0.80014 1.90532 1.84944 1.30714 1.39412 1.48032 1.08839 1.24327 1.52214 1.21803 1.01617 0.85217 0.93301 1.21626 0.93008 1.03188 0.96416 1.21438 0.93939 0.95500 0.97060 1.23181 0.98757 0.93343 0.99490 1.24007 0.93725 0.99651 1.01328 1.33001 0.92560 0.99905 0.37772 1.93377 1.75589 1.71712 1.23868 1.93410 1.69049 1.64496 1.29835 1.23397 0.99519 0.96846 0.92109 1.21829 0.99601 0.96439 0.96072 1.21858 0.81636 1.01680 0.96828 0.88752 0.94394 0.94355 0.92222 0.93466 0.89428 0.89156 0.86361 0.90503 0.91495 0.89207 0.91559 0.86058 0.91968 0.85881 0.80642 0.79429 0.84731 0.84084 0.88589 0.83891 0.86108 0.92094 0.89871 0.91032 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 C -0.11 -4.46 8.73 71.98 0.63 -3.83 16 2 C -0.10 -4.01 2.70 -52.18 -0.14 -4.15 16 3 C -0.10 -3.46 8.61 71.98 0.62 -2.84 16 4 C -0.12 -4.69 7.42 30.59 0.23 -4.46 16 5 C -0.23 -11.17 1.21 -53.67 -0.07 -11.23 16 6 C 0.52 33.72 6.45 71.24 0.46 34.17 16 7 O -0.71 -47.85 16.88 19.05 0.32 -47.53 16 8 O -0.72 -52.70 16.73 19.05 0.32 -52.38 16 9 C 0.56 25.61 6.29 87.66 0.55 26.16 16 10 O -0.58 -28.77 14.72 -3.02 -0.04 -28.81 16 11 N -0.60 -20.37 2.95 -819.48 -2.42 -22.78 16 12 C 0.10 3.14 5.92 86.27 0.51 3.65 16 13 C -0.10 -2.03 5.18 30.47 0.16 -1.87 16 14 C -0.08 -0.87 0.76 -52.07 -0.04 -0.91 16 15 C -0.11 -0.93 6.70 31.01 0.21 -0.72 16 16 C -0.17 -1.01 3.12 -10.22 -0.03 -1.05 16 17 C 0.41 1.48 9.38 71.98 0.68 2.15 16 18 O -0.81 -27.17 17.78 -127.47 -2.27 -29.44 16 19 O -0.74 -22.06 17.00 -127.47 -2.17 -24.23 16 20 C -0.08 -0.30 6.41 31.02 0.20 -0.10 16 21 C -0.10 -1.29 5.25 30.62 0.16 -1.13 16 22 C 0.10 2.34 6.29 86.42 0.54 2.88 16 23 H 0.09 3.05 7.92 -2.39 -0.02 3.03 16 24 H 0.04 1.87 7.25 -2.39 -0.02 1.85 16 25 H 0.04 1.68 7.90 -2.39 -0.02 1.66 16 26 H 0.06 1.88 7.90 -2.39 -0.02 1.86 16 27 H 0.05 1.89 7.03 -2.39 -0.02 1.88 16 28 H 0.09 2.44 7.92 -2.39 -0.02 2.42 16 29 H 0.09 3.65 8.05 -2.39 -0.02 3.63 16 30 H 0.12 3.76 7.94 -2.39 -0.02 3.74 16 31 H 0.08 3.04 4.00 -2.39 -0.01 3.03 16 32 H 0.07 1.97 7.41 -2.39 -0.02 1.95 16 33 H 0.09 1.56 7.30 -2.39 -0.02 1.54 16 34 H 0.07 1.40 8.03 -2.39 -0.02 1.38 16 35 H 0.12 0.34 7.85 -2.39 -0.02 0.32 16 36 H 0.06 0.92 8.09 -2.38 -0.02 0.90 16 37 H 0.12 1.38 7.60 -2.39 -0.02 1.36 16 38 H 0.18 -0.62 8.14 -2.39 -0.02 -0.64 16 39 H 0.19 -1.19 7.84 -2.39 -0.02 -1.21 16 40 H 0.32 10.11 8.90 -74.06 -0.66 9.45 16 41 H 0.33 9.42 8.90 -74.06 -0.66 8.76 16 42 H 0.10 0.59 7.33 -2.39 -0.02 0.57 16 43 H 0.14 -0.67 8.04 -2.39 -0.02 -0.69 16 44 H 0.12 0.54 8.12 -2.39 -0.02 0.52 16 45 H 0.06 0.98 8.14 -2.39 -0.02 0.96 16 46 H 0.08 1.57 8.05 -2.38 -0.02 1.56 16 47 H 0.07 1.98 7.00 -2.39 -0.02 1.96 16 Total: -1.00 -113.31 369.14 -3.33 -116.64 By element: Atomic # 1 Polarization: 53.54 SS G_CDS: -1.74 Total: 51.81 kcal Atomic # 6 Polarization: 32.06 SS G_CDS: 4.66 Total: 36.72 kcal Atomic # 7 Polarization: -20.37 SS G_CDS: -2.42 Total: -22.78 kcal Atomic # 8 Polarization: -178.55 SS G_CDS: -3.84 Total: -182.38 kcal Total: -113.31 -3.33 -116.64 kcal The number of atoms in the molecule is 47 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. REAL300009850808.mol2 48 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 31.649 kcal (2) G-P(sol) polarization free energy of solvation -113.315 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -81.665 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.327 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.641 kcal (6) G-S(sol) free energy of system = (1) + (5) -84.992 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.35 seconds