Wall clock time and date at job start Mon Jan 13 2020 22:24:21 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 1.53002 * 109.47078 * 2 1 4 4 C 1.52999 * 109.47341 * 306.03677 * 3 2 1 5 5 C 1.52999 * 109.46832 * 305.84785 * 4 3 2 6 6 C 1.50701 * 109.47288 * 186.03528 * 3 2 1 7 7 O 1.21917 * 120.00022 * 240.00195 * 6 3 2 8 8 O 1.21924 * 119.99517 * 59.99737 * 6 3 2 9 9 C 1.50702 * 109.47208 * 66.03796 * 3 2 1 10 10 O 1.21282 * 119.99667 * 2.31678 * 9 3 2 11 11 N 1.34770 * 120.00352 * 182.32295 * 9 3 2 12 12 C 1.46889 * 120.47827 * 174.59254 * 11 9 3 13 13 C 1.53317 * 108.76891 * 124.53758 * 12 11 9 14 14 C 1.52768 * 109.09718 * 52.53846 * 13 12 11 15 15 C 1.53418 * 113.47692 * 73.23839 * 14 13 12 16 16 C 1.53842 * 86.97179 * 89.37072 * 15 14 13 17 17 C 1.53006 * 113.60158 * 139.71837 * 16 15 14 18 Xx 1.57000 * 109.46996 * 174.99723 * 17 16 15 19 18 O 1.41999 * 120.00170 * 239.99707 * 18 17 16 20 19 O 1.42006 * 119.99897 * 60.00680 * 18 17 16 21 20 C 1.53399 * 113.52339 * 171.07214 * 14 13 12 22 21 C 1.52750 * 113.00336 * 302.21717 * 14 13 12 23 22 C 1.46887 * 120.47480 * 354.61493 * 11 9 3 24 23 H 1.09001 * 109.46918 * 179.97438 * 1 2 3 25 24 H 1.08998 * 109.47347 * 300.00051 * 1 2 3 26 25 H 1.09008 * 109.46963 * 60.00358 * 1 2 3 27 26 H 1.08998 * 109.47347 * 239.99949 * 2 1 3 28 27 H 1.09000 * 109.46670 * 119.99845 * 2 1 3 29 28 H 1.09005 * 109.47064 * 65.84297 * 4 3 2 30 29 H 1.08993 * 109.47432 * 185.84072 * 4 3 2 31 30 H 1.09002 * 109.47462 * 59.99980 * 5 4 3 32 31 H 1.09012 * 109.46807 * 179.97438 * 5 4 3 33 32 H 1.08999 * 109.47264 * 299.99463 * 5 4 3 34 33 H 1.09002 * 109.58788 * 4.75158 * 12 11 9 35 34 H 1.09005 * 109.70827 * 244.39835 * 12 11 9 36 35 H 1.08999 * 109.53631 * 292.65365 * 13 12 11 37 36 H 1.08996 * 109.53725 * 172.42309 * 13 12 11 38 37 H 1.08997 * 113.63187 * 334.84803 * 15 14 13 39 38 H 1.09004 * 113.62978 * 203.89469 * 15 14 13 40 39 H 1.08994 * 113.60952 * 270.50314 * 16 15 14 41 40 H 1.09001 * 109.46971 * 54.99712 * 17 16 15 42 41 H 1.08998 * 109.46970 * 294.99818 * 17 16 15 43 42 H 0.96703 * 113.99824 * 180.02562 * 19 18 17 44 43 H 0.96704 * 113.99874 * 359.97438 * 20 18 17 45 44 H 1.09000 * 113.62748 * 156.14787 * 21 14 13 46 45 H 1.09004 * 113.63116 * 25.19403 * 21 14 13 47 46 H 1.09004 * 109.53179 * 177.66893 * 22 14 13 48 47 H 1.08997 * 109.53506 * 297.89251 * 22 14 13 49 48 H 1.09007 * 109.58252 * 355.24361 * 23 11 9 50 49 H 1.08993 * 109.58888 * 115.52487 * 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 2.0400 1.4425 0.0000 4 6 1.4099 2.2063 -1.1664 5 6 1.6697 1.4500 -2.4708 6 6 3.5396 1.4452 -0.1494 7 8 4.2377 1.9418 0.7180 8 8 4.0546 0.9506 -1.1377 9 6 1.6634 2.1085 1.2984 10 8 1.0847 1.4780 2.1577 11 7 1.9696 3.4047 1.5045 12 6 1.5050 4.0967 2.7141 13 6 2.7179 4.6926 3.4381 14 6 3.5246 5.5352 2.4515 15 6 2.8525 6.8668 2.0928 16 6 3.5979 7.4731 3.2942 17 6 4.1519 8.8743 3.0278 18 8 4.2681 10.6493 4.9110 19 8 5.8528 8.7696 4.9790 20 6 4.6390 6.3547 3.1146 21 6 3.9931 4.7422 1.2330 22 6 2.7722 4.1458 0.5227 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3634 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8901 26 1 1.8934 -0.5138 -0.8900 27 1 1.8933 -0.5138 0.8900 28 1 0.3355 2.2940 -1.0052 29 1 1.8503 3.2013 -1.2294 30 1 1.2292 0.4549 -2.4078 31 1 1.2204 1.9939 -3.3018 32 1 2.7441 1.3622 -2.6322 33 1 1.0002 3.3872 3.3699 34 1 0.8151 4.8946 2.4390 35 1 3.3426 3.8879 3.8259 36 1 2.3785 5.3210 4.2614 37 1 1.7690 6.8553 2.2114 38 1 3.1701 7.2716 1.1319 39 1 3.0430 7.4085 4.2301 40 1 3.3450 9.5265 2.6939 41 1 4.9191 8.8208 2.2555 42 1 4.7167 10.9245 5.7223 43 1 6.1302 7.9633 4.5228 44 1 5.4504 6.6179 2.4360 45 1 4.9923 5.9314 4.0549 46 1 4.5248 5.4044 0.5496 47 1 4.6564 3.9390 1.5538 48 1 3.1023 3.4687 -0.2652 49 1 2.1721 4.9457 0.0892 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850792.mol2 50 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 22:24:21 Heat of formation + Delta-G solvation = -100.549274 kcal Electronic energy + Delta-G solvation = -31348.926520 eV Core-core repulsion = 27123.524418 eV Total energy + Delta-G solvation = -4225.402102 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.212 amu Computer time = 2.61 seconds Orbital eigenvalues (eV) -42.26226 -41.15149 -39.16050 -37.25102 -36.42747 -34.73153 -33.03912 -32.67945 -32.46140 -32.17413 -31.58147 -29.29891 -28.19025 -26.92387 -24.99292 -24.66777 -23.98722 -22.13364 -21.79563 -20.89846 -19.73027 -18.74285 -17.87334 -17.11270 -16.79741 -16.65511 -16.01628 -15.86901 -15.77655 -15.54457 -15.40892 -15.33949 -15.01874 -14.76870 -14.55527 -14.21114 -14.10758 -13.94333 -13.86311 -13.59242 -13.38965 -13.17142 -12.93749 -12.79998 -12.78586 -12.65842 -12.33070 -12.24595 -12.06884 -12.00797 -11.74039 -11.49047 -11.37396 -11.19037 -11.18893 -10.99158 -10.84304 -10.40445 -10.07385 -9.88718 -9.85998 -9.42704 -9.20931 -6.56590 -1.81810 1.75426 2.27442 2.90305 3.10145 3.12790 3.24676 3.50135 3.57329 3.65961 3.79541 3.92176 3.96196 4.01903 4.07888 4.19357 4.26697 4.31843 4.41336 4.45045 4.48614 4.53156 4.59726 4.64667 4.67860 4.71290 4.75149 4.79577 4.85120 4.87227 4.93698 4.96858 5.02253 5.04774 5.09820 5.16075 5.19434 5.22106 5.27749 5.34963 5.39542 5.43310 5.68242 5.71941 5.85511 6.40652 6.52627 6.87488 7.34219 8.15040 8.49982 Molecular weight = 313.21amu Principal moments of inertia in cm(-1) A = 0.024599 B = 0.003742 C = 0.003608 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1138.006781 B = 7480.477247 C = 7758.932269 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.139 4.139 2 C -0.084 4.084 3 C -0.146 4.146 4 C -0.094 4.094 5 C -0.153 4.153 6 C 0.499 3.501 7 O -0.706 6.706 8 O -0.713 6.713 9 C 0.543 3.457 10 O -0.593 6.593 11 N -0.594 5.594 12 C 0.108 3.892 13 C -0.106 4.106 14 C -0.077 4.077 15 C -0.073 4.073 16 C -0.163 4.163 17 C 0.358 3.642 18 O -0.711 6.711 19 O -0.784 6.784 20 C -0.134 4.134 21 C -0.109 4.109 22 C 0.110 3.890 23 H 0.063 0.937 24 H 0.053 0.947 25 H 0.071 0.929 26 H 0.062 0.938 27 H 0.023 0.977 28 H 0.076 0.924 29 H 0.073 0.927 30 H 0.051 0.949 31 H 0.073 0.927 32 H 0.053 0.947 33 H 0.063 0.937 34 H 0.105 0.895 35 H 0.031 0.969 36 H 0.102 0.898 37 H 0.115 0.885 38 H 0.136 0.864 39 H 0.132 0.868 40 H 0.185 0.815 41 H 0.182 0.818 42 H 0.335 0.665 43 H 0.309 0.691 44 H 0.114 0.886 45 H 0.063 0.937 46 H 0.094 0.906 47 H 0.041 0.959 48 H 0.065 0.935 49 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.601 12.980 -4.148 16.669 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 -0.196 4.196 2 C -0.123 4.123 3 C -0.151 4.151 4 C -0.131 4.131 5 C -0.210 4.210 6 C 0.336 3.664 7 O -0.623 6.623 8 O -0.631 6.631 9 C 0.333 3.667 10 O -0.476 6.476 11 N -0.325 5.325 12 C -0.013 4.013 13 C -0.144 4.144 14 C -0.077 4.077 15 C -0.109 4.109 16 C -0.181 4.181 17 C 0.318 3.682 18 O -0.543 6.543 19 O -0.612 6.612 20 C -0.171 4.171 21 C -0.147 4.147 22 C -0.012 4.012 23 H 0.082 0.918 24 H 0.072 0.928 25 H 0.090 0.910 26 H 0.080 0.920 27 H 0.042 0.958 28 H 0.094 0.906 29 H 0.092 0.908 30 H 0.070 0.930 31 H 0.092 0.908 32 H 0.072 0.928 33 H 0.082 0.918 34 H 0.123 0.877 35 H 0.050 0.950 36 H 0.120 0.880 37 H 0.133 0.867 38 H 0.154 0.846 39 H 0.150 0.850 40 H 0.202 0.798 41 H 0.199 0.801 42 H 0.169 0.831 43 H 0.140 0.860 44 H 0.133 0.867 45 H 0.082 0.918 46 H 0.112 0.888 47 H 0.059 0.941 48 H 0.083 0.917 49 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges -10.071 13.087 -4.038 17.000 hybrid contribution 1.197 -1.145 1.273 2.089 sum -8.874 11.942 -2.765 15.133 Atomic orbital electron populations 1.21805 0.93332 1.02196 1.02251 1.21087 0.97720 0.93671 0.99778 1.21967 1.01576 0.97408 0.94196 1.21535 0.99825 0.98736 0.93045 1.21911 1.03016 0.99986 0.96113 1.18258 0.87025 0.77694 0.83413 1.90627 1.65889 1.56850 1.48929 1.90563 1.76330 1.57708 1.38458 1.20455 0.76090 0.81927 0.88236 1.90491 1.45789 1.64253 1.47037 1.47801 1.52071 1.09890 1.22688 1.21713 0.96674 0.96727 0.86224 1.21650 0.96143 0.98754 0.97851 1.21386 0.97067 0.93932 0.95355 1.23313 1.01563 0.90512 0.95543 1.23971 1.00332 0.89983 1.03826 1.33017 0.96432 0.90936 0.47815 1.93263 1.61349 1.53896 1.45818 1.94079 1.66994 1.42941 1.57159 1.23377 0.96815 0.94965 1.01936 1.21741 0.97203 0.99134 0.96668 1.22009 0.92207 0.95594 0.91342 0.91802 0.92833 0.91044 0.91964 0.95813 0.90592 0.90831 0.92982 0.90848 0.92795 0.91808 0.87750 0.95007 0.88004 0.86667 0.84614 0.85032 0.79795 0.80095 0.83099 0.85985 0.86735 0.91844 0.88771 0.94057 0.91683 0.88713 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.14 -4.89 8.99 71.98 0.65 -4.24 16 2 C -0.08 -3.79 3.99 30.60 0.12 -3.67 16 3 C -0.15 -6.72 0.28 -53.67 -0.01 -6.74 16 4 C -0.09 -3.42 4.04 30.59 0.12 -3.30 16 5 C -0.15 -5.50 8.90 71.98 0.64 -4.86 16 6 C 0.50 28.86 4.99 71.24 0.36 29.22 16 7 O -0.71 -43.57 13.12 19.07 0.25 -43.32 16 8 O -0.71 -45.37 15.00 19.04 0.29 -45.08 16 9 C 0.54 24.26 5.62 87.66 0.49 24.76 16 10 O -0.59 -29.01 13.51 -3.04 -0.04 -29.06 16 11 N -0.59 -20.85 2.81 -818.61 -2.30 -23.15 16 12 C 0.11 2.86 6.29 86.41 0.54 3.41 16 13 C -0.11 -2.41 5.20 30.62 0.16 -2.25 16 14 C -0.08 -1.31 0.76 -52.07 -0.04 -1.35 16 15 C -0.07 -0.31 6.42 31.02 0.20 -0.11 16 16 C -0.16 -1.06 3.81 -10.22 -0.04 -1.10 16 17 C 0.36 1.57 8.89 71.98 0.64 2.21 16 18 O -0.71 -24.23 17.78 -127.47 -2.27 -26.50 16 19 O -0.78 -28.51 17.73 -127.47 -2.26 -30.77 16 20 C -0.13 -1.79 5.54 31.01 0.17 -1.62 16 21 C -0.11 -2.94 5.00 30.62 0.15 -2.79 16 22 C 0.11 3.39 3.69 86.41 0.32 3.71 16 23 H 0.06 1.96 8.14 -2.39 -0.02 1.94 16 24 H 0.05 2.03 6.13 -2.39 -0.01 2.01 16 25 H 0.07 2.17 5.86 -2.38 -0.01 2.16 16 26 H 0.06 2.84 6.51 -2.39 -0.02 2.82 16 27 H 0.02 1.17 7.88 -2.39 -0.02 1.15 16 28 H 0.08 2.37 6.70 -2.38 -0.02 2.36 16 29 H 0.07 2.50 5.03 -2.39 -0.01 2.49 16 30 H 0.05 1.82 5.87 -2.39 -0.01 1.80 16 31 H 0.07 2.04 8.14 -2.38 -0.02 2.02 16 32 H 0.05 2.41 5.67 -2.39 -0.01 2.39 16 33 H 0.06 2.03 6.98 -2.39 -0.02 2.01 16 34 H 0.10 1.81 7.42 -2.38 -0.02 1.79 16 35 H 0.03 1.01 8.14 -2.39 -0.02 0.99 16 36 H 0.10 1.65 7.30 -2.39 -0.02 1.64 16 37 H 0.12 0.21 7.32 -2.39 -0.02 0.19 16 38 H 0.14 -0.31 8.03 -2.38 -0.02 -0.33 16 39 H 0.13 1.21 7.61 -2.39 -0.02 1.19 16 40 H 0.18 -0.71 8.14 -2.39 -0.02 -0.72 16 41 H 0.18 -0.75 7.84 -2.39 -0.02 -0.77 16 42 H 0.33 11.53 9.20 -74.06 -0.68 10.84 16 43 H 0.31 8.79 7.65 -74.05 -0.57 8.22 16 44 H 0.11 1.12 7.85 -2.39 -0.02 1.10 16 45 H 0.06 1.20 8.09 -2.38 -0.02 1.18 16 46 H 0.09 1.89 8.12 -2.38 -0.02 1.87 16 47 H 0.04 1.66 6.39 -2.39 -0.02 1.65 16 48 H 0.06 2.65 2.98 -2.38 -0.01 2.64 16 49 H 0.09 1.94 8.05 -2.39 -0.02 1.92 16 Total: -1.00 -106.54 355.42 -3.52 -110.07 By element: Atomic # 1 Polarization: 58.21 SS G_CDS: -1.67 Total: 56.54 kcal Atomic # 6 Polarization: 26.79 SS G_CDS: 4.47 Total: 31.27 kcal Atomic # 7 Polarization: -20.85 SS G_CDS: -2.30 Total: -23.15 kcal Atomic # 8 Polarization: -170.69 SS G_CDS: -4.03 Total: -174.72 kcal Total: -106.54 -3.52 -110.07 kcal The number of atoms in the molecule is 49 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. REAL300009850792.mol2 50 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 9.517 kcal (2) G-P(sol) polarization free energy of solvation -106.543 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -97.026 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.523 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.066 kcal (6) G-S(sol) free energy of system = (1) + (5) -100.549 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.61 seconds