Wall clock time and date at job start Mon Jan 13 2020 22:34:55 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 1.21923 * 1 3 3 O 1.21919 * 120.00150 * 2 1 4 4 C 1.50701 * 120.00043 * 179.97438 * 2 1 3 5 5 N 1.46501 * 109.46977 * 0.02562 * 4 2 1 6 6 C 1.45747 * 117.95141 * 270.01975 * 5 4 2 7 7 C 1.52917 * 110.49030 * 199.07617 * 6 5 4 8 8 C 1.53288 * 108.61187 * 309.22892 * 7 6 5 9 9 C 1.53065 * 108.45644 * 67.62674 * 8 7 6 10 10 C 1.50703 * 109.39852 * 190.90165 * 9 8 7 11 11 O 1.21277 * 119.99971 * 35.13034 * 10 9 8 12 12 N 1.34777 * 119.99516 * 215.13526 * 10 9 8 13 13 C 1.46890 * 120.47122 * 174.62633 * 12 10 9 14 14 C 1.53326 * 108.76776 * 124.53853 * 13 12 10 15 15 C 1.52753 * 109.10067 * 52.53438 * 14 13 12 16 16 C 1.53422 * 113.47813 * 73.23552 * 15 14 13 17 17 C 1.53853 * 86.96926 * 89.37755 * 16 15 14 18 18 C 1.52988 * 113.60341 * 139.72121 * 17 16 15 19 Xx 1.57005 * 109.47051 * 174.99646 * 18 17 16 20 19 O 1.42004 * 120.00064 * 240.00167 * 19 18 17 21 20 O 1.41999 * 119.99805 * 59.99697 * 19 18 17 22 21 C 1.53397 * 113.52511 * 171.07635 * 15 14 13 23 22 C 1.52760 * 113.00591 * 302.21838 * 15 14 13 24 23 C 1.46876 * 120.47845 * 354.64180 * 12 10 9 25 24 C 1.33358 * 117.94463 * 90.00165 * 5 4 2 26 25 O 1.21277 * 118.24623 * 357.77003 * 25 5 4 27 26 H 1.08995 * 109.47066 * 240.00202 * 4 2 1 28 27 H 1.08998 * 109.46894 * 120.00031 * 4 2 1 29 28 H 1.08999 * 109.29893 * 319.38963 * 6 5 4 30 29 H 1.09003 * 109.30140 * 78.96627 * 6 5 4 31 30 H 1.08997 * 109.60425 * 69.00372 * 7 6 5 32 31 H 1.09003 * 109.60080 * 189.32616 * 7 6 5 33 32 H 1.08996 * 109.71553 * 307.84336 * 8 7 6 34 33 H 1.08997 * 109.59832 * 187.33915 * 8 7 6 35 34 H 1.08999 * 109.40125 * 71.07127 * 9 8 7 36 35 H 1.08998 * 109.59047 * 4.74807 * 13 12 10 37 36 H 1.09001 * 109.58410 * 244.31989 * 13 12 10 38 37 H 1.08998 * 109.52760 * 292.64951 * 14 13 12 39 38 H 1.09002 * 109.52856 * 172.42445 * 14 13 12 40 39 H 1.08991 * 113.63241 * 334.85729 * 16 15 14 41 40 H 1.09005 * 113.70701 * 203.90140 * 16 15 14 42 41 H 1.08996 * 113.59669 * 270.50988 * 17 16 15 43 42 H 1.08998 * 109.47740 * 54.99731 * 18 17 16 44 43 H 1.09003 * 109.47805 * 294.99504 * 18 17 16 45 44 H 0.96703 * 113.99865 * 179.97438 * 20 19 18 46 45 H 0.96699 * 114.00224 * 0.02562 * 21 19 18 47 46 H 1.08996 * 113.62935 * 156.14657 * 22 15 14 48 47 H 1.08991 * 113.63140 * 25.18768 * 22 15 14 49 48 H 1.08997 * 109.53297 * 177.66527 * 23 15 14 50 49 H 1.08995 * 109.52910 * 297.89312 * 23 15 14 51 50 H 1.09002 * 109.58743 * 355.24996 * 24 12 10 52 51 H 1.09001 * 109.58884 * 115.67199 * 24 12 10 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.5759 -2.9373 1.2879 7 6 -0.0083 -4.3412 1.1264 8 6 -1.0464 -4.3124 -0.0011 9 6 -0.3183 -4.0612 -1.3238 10 6 -1.3280 -3.7629 -2.4021 11 8 -2.3357 -3.1433 -2.1346 12 7 -1.1111 -4.1847 -3.6637 13 6 -2.1394 -4.0036 -4.6968 14 6 -1.5264 -3.2351 -5.8735 15 6 -0.2461 -3.9397 -6.3181 16 6 -0.5004 -5.2531 -7.0691 17 6 -0.5424 -4.4132 -8.3575 18 6 0.1550 -5.0786 -9.5455 19 8 -0.7151 -4.7530 -11.9638 20 8 0.4146 -2.8646 -10.8652 21 6 0.3363 -3.3849 -7.6242 22 6 0.7841 -4.0691 -5.1975 23 6 0.1567 -4.8323 -4.0250 24 6 0.6151 -2.8939 -1.1777 25 8 1.0220 -2.3548 -2.1849 26 1 2.5993 -1.3624 0.8906 27 1 2.5994 -1.3632 -0.8894 28 1 1.4230 -2.9761 1.9727 29 1 -0.1885 -2.2771 1.6976 30 1 0.7877 -5.0417 0.8739 31 1 -0.4842 -4.6485 2.0577 32 1 -1.7643 -3.5126 0.1804 33 1 -1.5660 -5.2696 -0.0441 34 1 0.2521 -4.9489 -1.5974 35 1 -2.9748 -3.4369 -4.2857 36 1 -2.4890 -4.9777 -5.0390 37 1 -1.2928 -2.2172 -5.5618 38 1 -2.2351 -3.2104 -6.7013 39 1 -1.4531 -5.7208 -6.8212 40 1 0.3368 -5.9501 -7.0291 41 1 -1.5371 -4.0422 -8.6042 42 1 -0.2683 -6.0700 -9.7068 43 1 1.2212 -5.1683 -9.3375 44 1 -0.7977 -4.1396 -12.7069 45 1 0.8503 -2.5805 -10.0500 46 1 1.4054 -3.5644 -7.7369 47 1 0.0562 -2.3504 -7.8228 48 1 1.6541 -4.6143 -5.5634 49 1 1.0878 -3.0764 -4.8654 50 1 0.8340 -4.8116 -3.1712 51 1 -0.0313 -5.8647 -4.3198 There are 70 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 70 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 REAL300009850822.mol2 52 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 22:34:55 Heat of formation + Delta-G solvation = -140.264030 kcal Electronic energy + Delta-G solvation = -36135.697688 eV Core-core repulsion = 31268.013040 eV Total energy + Delta-G solvation = -4867.684647 eV No. of doubly occupied orbitals = 70 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 354.207 amu Computer time = 3.04 seconds Orbital eigenvalues (eV) -42.37035 -41.59653 -40.28745 -39.28875 -37.57487 -37.11713 -35.21796 -34.78219 -33.08730 -32.71407 -32.49799 -32.31016 -30.89256 -28.76385 -28.71852 -26.95101 -26.24180 -24.78850 -24.11995 -23.40977 -21.89905 -21.09950 -20.47587 -19.36936 -19.19980 -18.27691 -17.86832 -17.68627 -17.19502 -16.72975 -16.68130 -16.16623 -15.78761 -15.73061 -15.64042 -15.57612 -15.45317 -15.35539 -15.16149 -14.86818 -14.82754 -14.63461 -14.41698 -14.19032 -14.04972 -14.01862 -13.46140 -13.34690 -13.02973 -12.96881 -12.90656 -12.43038 -12.37106 -12.28718 -12.21693 -12.15297 -11.89023 -11.47452 -11.38035 -11.22461 -11.18132 -10.85915 -10.84072 -10.75690 -10.50862 -10.41428 -10.36141 -9.89576 -9.62298 -9.19158 -6.59577 -1.80547 1.14936 1.65151 2.05021 2.19018 2.88214 2.90534 3.11567 3.20462 3.30489 3.43154 3.53294 3.56749 3.67426 3.72924 3.78179 3.87185 3.95788 4.04135 4.08202 4.13180 4.22649 4.30653 4.35326 4.37989 4.43779 4.53838 4.56758 4.60031 4.62687 4.63485 4.69121 4.75709 4.81106 4.82510 4.86505 4.94220 4.96277 5.02913 5.05824 5.12898 5.15469 5.32105 5.34635 5.35757 5.48157 5.60038 6.28618 6.36579 6.50352 6.85310 7.06633 7.13790 7.90204 8.21379 Molecular weight = 354.21amu Principal moments of inertia in cm(-1) A = 0.015169 B = 0.002766 C = 0.002535 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1845.451082 B =10121.518592 C =11042.545480 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.724 6.724 2 C 0.457 3.543 3 O -0.748 6.748 4 C 0.065 3.935 5 N -0.572 5.572 6 C 0.097 3.903 7 C -0.113 4.113 8 C -0.110 4.110 9 C -0.112 4.112 10 C 0.526 3.474 11 O -0.586 6.586 12 N -0.599 5.599 13 C 0.111 3.889 14 C -0.114 4.114 15 C -0.078 4.078 16 C -0.066 4.066 17 C -0.170 4.170 18 C 0.357 3.643 19 O -0.709 6.709 20 O -0.789 6.789 21 C -0.139 4.139 22 C -0.117 4.117 23 C 0.103 3.897 24 C 0.514 3.486 25 O -0.591 6.591 26 H 0.112 0.888 27 H 0.083 0.917 28 H 0.103 0.897 29 H 0.033 0.967 30 H 0.108 0.892 31 H 0.121 0.879 32 H 0.041 0.959 33 H 0.118 0.882 34 H 0.169 0.831 35 H 0.055 0.945 36 H 0.118 0.882 37 H 0.023 0.977 38 H 0.096 0.904 39 H 0.117 0.883 40 H 0.148 0.852 41 H 0.124 0.876 42 H 0.185 0.815 43 H 0.185 0.815 44 H 0.335 0.665 45 H 0.308 0.692 46 H 0.122 0.878 47 H 0.052 0.948 48 H 0.120 0.880 49 H 0.028 0.972 50 H 0.078 0.922 51 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.984 -32.612 -6.215 33.213 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 -0.641 6.641 2 C 0.296 3.704 3 O -0.668 6.668 4 C -0.061 4.061 5 N -0.302 5.302 6 C -0.025 4.025 7 C -0.150 4.150 8 C -0.148 4.148 9 C -0.135 4.135 10 C 0.314 3.686 11 O -0.465 6.465 12 N -0.331 5.331 13 C -0.011 4.011 14 C -0.152 4.152 15 C -0.078 4.078 16 C -0.102 4.102 17 C -0.188 4.188 18 C 0.317 3.683 19 O -0.542 6.542 20 O -0.616 6.616 21 C -0.176 4.176 22 C -0.155 4.155 23 C -0.018 4.018 24 C 0.302 3.698 25 O -0.473 6.473 26 H 0.130 0.870 27 H 0.101 0.899 28 H 0.121 0.879 29 H 0.051 0.949 30 H 0.126 0.874 31 H 0.140 0.860 32 H 0.059 0.941 33 H 0.136 0.864 34 H 0.186 0.814 35 H 0.074 0.926 36 H 0.135 0.865 37 H 0.042 0.958 38 H 0.114 0.886 39 H 0.135 0.865 40 H 0.166 0.834 41 H 0.142 0.858 42 H 0.203 0.797 43 H 0.203 0.797 44 H 0.170 0.830 45 H 0.139 0.861 46 H 0.140 0.860 47 H 0.071 0.929 48 H 0.138 0.862 49 H 0.047 0.953 50 H 0.096 0.904 51 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges 0.163 -32.404 -6.610 33.071 hybrid contribution -0.025 2.854 -0.329 2.873 sum 0.138 -29.549 -6.940 30.354 Atomic orbital electron populations 1.90599 1.19914 1.91450 1.62116 1.19722 0.86686 0.88907 0.75121 1.90584 1.74514 1.37324 1.64335 1.22165 0.92753 0.87376 1.03776 1.46931 1.43984 1.32144 1.07157 1.21796 1.00424 0.96646 0.83618 1.21901 0.99003 0.93722 1.00395 1.21638 0.98142 1.03943 0.91114 1.21506 0.95872 0.98586 0.97539 1.20336 0.86085 0.77704 0.84522 1.90690 1.31985 1.41123 1.82735 1.48083 1.18530 1.58951 1.07547 1.21721 0.90125 1.02086 0.87169 1.21703 0.97536 0.97832 0.98113 1.21360 0.94787 0.97651 0.94001 1.23331 1.07642 0.95245 0.84005 1.24018 1.03144 1.01187 0.90479 1.33023 1.06504 0.79896 0.48843 1.93244 1.85925 1.37779 1.37220 1.94092 1.82263 1.50405 1.34862 1.23424 1.01085 0.99132 0.93933 1.21860 0.98413 1.00688 0.94513 1.22119 0.83231 0.97700 0.98715 1.20069 0.81361 0.85391 0.82960 1.90657 1.58591 1.61113 1.36950 0.86958 0.89881 0.87883 0.94871 0.87360 0.86035 0.94051 0.86375 0.81403 0.92650 0.86457 0.95799 0.88585 0.86509 0.83413 0.85798 0.79738 0.79746 0.83047 0.86115 0.86032 0.92858 0.86201 0.95297 0.90407 0.85741 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 O -0.72 -55.89 17.32 19.05 0.33 -55.56 16 2 C 0.46 32.11 8.11 71.24 0.58 32.69 16 3 O -0.75 -57.85 18.00 19.06 0.34 -57.51 16 4 C 0.07 3.33 5.76 85.63 0.49 3.83 16 5 N -0.57 -24.47 2.30 -831.01 -1.91 -26.38 16 6 C 0.10 3.08 6.38 86.49 0.55 3.63 16 7 C -0.11 -2.15 6.02 30.66 0.18 -1.97 16 8 C -0.11 -2.73 5.16 30.71 0.16 -2.57 16 9 C -0.11 -3.19 1.98 -12.43 -0.02 -3.21 16 10 C 0.53 17.61 6.21 87.66 0.54 18.16 16 11 O -0.59 -26.13 15.46 -3.02 -0.05 -26.17 16 12 N -0.60 -13.65 2.94 -818.61 -2.41 -16.06 16 13 C 0.11 2.10 6.29 86.41 0.54 2.65 16 14 C -0.11 -1.98 5.20 30.62 0.16 -1.82 16 15 C -0.08 -0.67 0.75 -52.07 -0.04 -0.71 16 16 C -0.07 0.26 6.41 31.02 0.20 0.45 16 17 C -0.17 -0.29 3.81 -10.22 -0.04 -0.33 16 18 C 0.36 0.04 8.89 71.98 0.64 0.68 16 19 O -0.71 -22.72 17.78 -127.47 -2.27 -24.99 16 20 O -0.79 -27.38 17.73 -127.47 -2.26 -29.64 16 21 C -0.14 -1.11 5.54 31.02 0.17 -0.93 16 22 C -0.12 -1.48 5.25 30.62 0.16 -1.32 16 23 C 0.10 1.32 5.97 86.42 0.52 1.83 16 24 C 0.51 21.39 6.93 87.71 0.61 21.99 16 25 O -0.59 -29.15 15.32 -3.02 -0.05 -29.20 16 26 H 0.11 4.81 7.86 -2.39 -0.02 4.79 16 27 H 0.08 4.27 7.20 -2.39 -0.02 4.25 16 28 H 0.10 2.58 7.92 -2.39 -0.02 2.56 16 29 H 0.03 1.30 8.14 -2.39 -0.02 1.28 16 30 H 0.11 1.33 8.12 -2.39 -0.02 1.31 16 31 H 0.12 1.56 8.14 -2.39 -0.02 1.54 16 32 H 0.04 1.45 7.47 -2.39 -0.02 1.43 16 33 H 0.12 1.89 8.14 -2.39 -0.02 1.87 16 34 H 0.17 2.84 6.12 -2.39 -0.01 2.83 16 35 H 0.05 1.52 6.97 -2.39 -0.02 1.50 16 36 H 0.12 1.05 7.41 -2.39 -0.02 1.03 16 37 H 0.02 0.67 8.14 -2.39 -0.02 0.65 16 38 H 0.10 1.26 7.31 -2.39 -0.02 1.24 16 39 H 0.12 -0.71 7.32 -2.39 -0.02 -0.73 16 40 H 0.15 -1.83 8.04 -2.38 -0.02 -1.85 16 41 H 0.12 0.76 7.61 -2.39 -0.02 0.75 16 42 H 0.19 -1.53 8.14 -2.39 -0.02 -1.55 16 43 H 0.19 -1.73 7.84 -2.39 -0.02 -1.75 16 44 H 0.34 11.02 9.20 -74.06 -0.68 10.34 16 45 H 0.31 8.17 7.65 -74.06 -0.57 7.60 16 46 H 0.12 0.38 7.85 -2.39 -0.02 0.36 16 47 H 0.05 0.86 8.09 -2.39 -0.02 0.84 16 48 H 0.12 0.47 8.12 -2.39 -0.02 0.45 16 49 H 0.03 0.74 8.14 -2.39 -0.02 0.72 16 50 H 0.08 1.19 5.24 -2.39 -0.01 1.18 16 51 H 0.12 0.22 8.05 -2.39 -0.02 0.20 16 Total: -1.00 -145.08 401.78 -4.55 -149.63 By element: Atomic # 1 Polarization: 44.53 SS G_CDS: -1.69 Total: 42.84 kcal Atomic # 6 Polarization: 67.63 SS G_CDS: 5.41 Total: 73.04 kcal Atomic # 7 Polarization: -38.12 SS G_CDS: -4.32 Total: -42.44 kcal Atomic # 8 Polarization: -219.12 SS G_CDS: -3.95 Total: -223.07 kcal Total: -145.08 -4.55 -149.63 kcal The number of atoms in the molecule is 51 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. REAL300009850822.mol2 52 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 9.366 kcal (2) G-P(sol) polarization free energy of solvation -145.080 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -135.714 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.550 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -149.630 kcal (6) G-S(sol) free energy of system = (1) + (5) -140.264 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.04 seconds