Wall clock time and date at job start Mon Jan 13 2020 22:30:27 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 1.21921 * 1 3 3 O 1.21921 * 120.00117 * 2 1 4 4 C 1.50700 * 120.00064 * 179.97438 * 2 1 3 5 5 C 1.50703 * 109.62761 * 359.97438 * 4 2 1 6 6 O 1.21275 * 120.00303 * 249.62746 * 5 4 2 7 7 N 1.34778 * 119.99481 * 69.63063 * 5 4 2 8 8 C 1.46888 * 120.47044 * 173.50390 * 7 5 4 9 9 C 1.53317 * 108.76802 * 124.53763 * 8 7 5 10 10 C 1.52763 * 109.10310 * 52.53732 * 9 8 7 11 11 C 1.53409 * 113.47977 * 73.23075 * 10 9 8 12 12 C 1.53852 * 86.96905 * 89.38104 * 11 10 9 13 13 C 1.52999 * 113.60151 * 139.72060 * 12 11 10 14 Xx 1.57003 * 109.46958 * 174.99960 * 13 12 11 15 14 O 1.41996 * 120.00566 * 240.00101 * 14 13 12 16 15 O 1.42008 * 119.99679 * 59.99563 * 14 13 12 17 16 C 1.53393 * 113.53125 * 171.07484 * 10 9 8 18 17 C 1.52766 * 113.00115 * 302.21926 * 10 9 8 19 18 C 1.46878 * 120.47751 * 353.52018 * 7 5 4 20 19 C 1.50477 * 109.79008 * 120.48935 * 4 2 1 21 20 C 1.54061 * 112.49541 * 213.95593 * 20 4 2 22 21 C 1.54067 * 112.81900 * 318.27903 * 21 20 4 23 22 C 1.50470 * 112.50011 * 318.28694 * 22 21 20 24 23 C 1.54242 * 108.52018 * 94.14957 * 23 22 21 25 24 C 1.45544 * 112.40631 * 280.01069 * 24 23 22 26 25 H 1.09003 * 109.59149 * 4.75145 * 8 7 5 27 26 H 1.09005 * 109.58738 * 244.32041 * 8 7 5 28 27 H 1.08994 * 109.53391 * 292.65011 * 9 8 7 29 28 H 1.09003 * 109.53671 * 172.41987 * 9 8 7 30 29 H 1.08998 * 113.63515 * 334.86219 * 11 10 9 31 30 H 1.08996 * 113.71467 * 203.90723 * 11 10 9 32 31 H 1.08993 * 113.60059 * 270.50718 * 12 11 10 33 32 H 1.08997 * 109.47438 * 55.00196 * 13 12 11 34 33 H 1.08994 * 109.47471 * 294.99575 * 13 12 11 35 34 H 0.96695 * 114.00597 * 179.97438 * 15 14 13 36 35 H 0.96696 * 113.99856 * 0.02562 * 16 14 13 37 36 H 1.09000 * 113.62932 * 156.14400 * 17 10 9 38 37 H 1.09002 * 113.62885 * 25.19320 * 17 10 9 39 38 H 1.08990 * 109.53210 * 177.66358 * 18 10 9 40 39 H 1.08998 * 109.52940 * 297.88933 * 18 10 9 41 40 H 1.08999 * 109.58842 * 355.24931 * 19 7 5 42 41 H 1.09005 * 109.58580 * 115.67508 * 19 7 5 43 42 H 1.08997 * 108.87330 * 334.73665 * 20 4 2 44 43 H 1.09002 * 108.87479 * 93.17545 * 20 4 2 45 44 H 1.09005 * 108.81253 * 197.42096 * 21 20 4 46 45 H 1.08999 * 108.81773 * 79.14742 * 21 20 4 47 46 H 1.09004 * 108.87471 * 197.50866 * 22 21 20 48 47 H 1.08999 * 108.87580 * 79.06826 * 22 21 20 49 48 H 1.08994 * 109.62743 * 334.44065 * 23 22 21 50 49 H 1.09001 * 109.62692 * 213.85785 * 23 22 21 51 50 H 1.08999 * 108.89491 * 159.26532 * 24 23 22 52 51 H 1.08995 * 108.89951 * 40.76899 * 24 23 22 53 52 H 1.09005 * 108.89517 * 301.18992 * 25 24 23 54 53 H 1.08999 * 108.90034 * 182.69144 * 25 24 23 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9966 -2.4532 0.0017 6 8 0.8827 -3.1514 0.9868 7 7 0.2502 -2.7041 -1.0921 8 6 -0.5987 -3.9012 -1.1561 9 6 -2.0392 -3.4690 -1.4545 10 6 -2.0464 -2.5749 -2.6932 11 6 -1.8097 -3.3408 -4.0012 12 6 -3.3349 -3.5307 -4.0706 13 6 -3.9082 -3.3744 -5.4805 14 8 -5.9448 -4.7723 -6.2610 15 8 -6.3250 -2.9559 -4.6469 16 6 -3.4549 -2.2594 -3.2125 17 6 -1.1608 -1.3393 -2.5427 18 6 0.2742 -1.7848 -2.2373 19 6 2.8496 -1.3877 -1.2195 20 6 2.9796 -2.8261 -1.7557 21 6 3.1534 -3.8683 -0.6345 22 6 4.0908 -3.4010 0.4459 23 6 3.2579 -2.7520 1.5702 24 6 2.8682 -1.3858 1.2539 25 1 -0.5649 -4.4248 -0.2006 26 1 -0.2431 -4.5595 -1.9487 27 1 -2.4375 -2.9162 -0.6038 28 1 -2.6536 -4.3505 -1.6378 29 1 -1.2591 -4.2721 -3.8688 30 1 -1.4095 -2.7227 -4.8048 31 1 -3.6857 -4.4323 -3.5687 32 1 -3.3945 -4.0554 -6.1591 33 1 -3.7659 -2.3482 -5.8189 34 1 -6.8995 -4.9044 -6.1833 35 1 -5.8909 -2.2559 -4.1404 36 1 -3.5094 -1.3411 -3.7971 37 1 -4.2272 -2.3210 -2.4457 38 1 -1.1749 -0.7658 -3.4694 39 1 -1.5325 -0.7220 -1.7250 40 1 0.8832 -0.9141 -1.9942 41 1 0.6914 -2.2941 -3.1061 42 1 2.4265 -0.7567 -2.0011 43 1 3.8420 -1.0145 -0.9664 44 1 3.8426 -2.8770 -2.4198 45 1 2.0843 -3.0705 -2.3272 46 1 3.5446 -4.7894 -1.0667 47 1 2.1793 -4.0750 -0.1911 48 1 4.7860 -2.6686 0.0358 49 1 4.6436 -4.2518 0.8442 50 1 3.8462 -2.7477 2.4878 51 1 2.3591 -3.3469 1.7322 52 1 3.7669 -0.7926 1.0844 53 1 2.3263 -0.9678 2.1023 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300009850810.mol2 54 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 22:30:27 Heat of formation + Delta-G solvation = -77.437375 kcal Electronic energy + Delta-G solvation = -36030.486054 eV Core-core repulsion = 31522.322399 eV Total energy + Delta-G solvation = -4508.163654 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.228 amu Computer time = 2.11 seconds Orbital eigenvalues (eV) -42.86785 -41.39874 -39.25791 -38.00223 -37.15345 -34.83852 -33.88614 -33.25994 -32.83208 -32.56983 -32.24754 -31.69503 -28.77251 -26.97230 -26.74641 -25.67914 -24.59257 -24.40314 -22.32904 -21.76902 -21.12566 -20.69932 -19.87845 -18.70638 -17.71828 -17.25395 -16.79308 -16.61813 -16.33497 -15.94604 -15.78413 -15.61219 -15.41251 -15.33137 -15.17483 -15.04962 -14.82884 -14.70462 -14.41171 -14.36121 -14.16139 -13.96306 -13.65572 -13.41296 -13.28806 -13.11904 -12.96432 -12.85751 -12.41307 -12.33679 -12.24735 -12.22196 -12.05599 -11.55235 -11.39344 -11.37681 -11.24703 -11.18473 -11.12211 -10.99941 -10.83485 -10.76626 -10.30929 -10.14739 -10.02254 -9.85723 -9.39481 -9.29697 -6.56025 -1.80475 1.79746 2.25610 2.91303 3.02007 3.13832 3.25359 3.50692 3.55046 3.61842 3.76187 3.80484 3.84623 3.88427 3.99758 4.07436 4.23373 4.24225 4.27992 4.30555 4.37227 4.41835 4.45317 4.47518 4.52333 4.60666 4.64878 4.68823 4.73020 4.80848 4.86355 4.92112 4.95674 4.99834 4.99933 5.04463 5.09386 5.12426 5.17613 5.23034 5.25177 5.27965 5.32427 5.39639 5.41814 5.46805 5.52155 5.60978 5.67694 5.98399 6.40959 6.56169 6.88067 7.41339 8.02944 8.37594 Molecular weight = 339.23amu Principal moments of inertia in cm(-1) A = 0.019240 B = 0.003563 C = 0.003345 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1454.940468 B = 7856.825214 C = 8368.130758 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.708 6.708 2 C 0.497 3.503 3 O -0.731 6.731 4 C -0.140 4.140 5 C 0.572 3.428 6 O -0.582 6.582 7 N -0.593 5.593 8 C 0.109 3.891 9 C -0.108 4.108 10 C -0.075 4.075 11 C -0.072 4.072 12 C -0.164 4.164 13 C 0.358 3.642 14 O -0.710 6.710 15 O -0.785 6.785 16 C -0.135 4.135 17 C -0.114 4.114 18 C 0.105 3.895 19 C -0.091 4.091 20 C -0.118 4.118 21 C -0.141 4.141 22 C -0.104 4.104 23 C -0.159 4.159 24 C -0.067 4.067 25 H 0.066 0.934 26 H 0.108 0.892 27 H 0.030 0.970 28 H 0.102 0.898 29 H 0.118 0.882 30 H 0.137 0.863 31 H 0.132 0.868 32 H 0.185 0.815 33 H 0.181 0.819 34 H 0.335 0.665 35 H 0.309 0.691 36 H 0.114 0.886 37 H 0.062 0.938 38 H 0.099 0.901 39 H 0.032 0.968 40 H 0.060 0.940 41 H 0.106 0.894 42 H 0.058 0.942 43 H 0.058 0.942 44 H 0.084 0.916 45 H 0.083 0.917 46 H 0.080 0.920 47 H 0.062 0.938 48 H 0.059 0.941 49 H 0.076 0.924 50 H 0.053 0.947 51 H 0.106 0.894 52 H 0.053 0.947 53 H 0.010 0.990 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.182 -12.440 -13.911 19.368 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 -0.624 6.624 2 C 0.334 3.666 3 O -0.649 6.649 4 C -0.146 4.146 5 C 0.364 3.636 6 O -0.465 6.465 7 N -0.324 5.324 8 C -0.013 4.013 9 C -0.146 4.146 10 C -0.075 4.075 11 C -0.108 4.108 12 C -0.181 4.181 13 C 0.318 3.682 14 O -0.543 6.543 15 O -0.613 6.613 16 C -0.173 4.173 17 C -0.152 4.152 18 C -0.017 4.017 19 C -0.129 4.129 20 C -0.155 4.155 21 C -0.178 4.178 22 C -0.141 4.141 23 C -0.196 4.196 24 C -0.105 4.105 25 H 0.085 0.915 26 H 0.126 0.874 27 H 0.049 0.951 28 H 0.120 0.880 29 H 0.136 0.864 30 H 0.155 0.845 31 H 0.150 0.850 32 H 0.202 0.798 33 H 0.198 0.802 34 H 0.169 0.831 35 H 0.140 0.860 36 H 0.132 0.868 37 H 0.080 0.920 38 H 0.117 0.883 39 H 0.051 0.949 40 H 0.078 0.922 41 H 0.124 0.876 42 H 0.076 0.924 43 H 0.076 0.924 44 H 0.103 0.897 45 H 0.102 0.898 46 H 0.099 0.901 47 H 0.080 0.920 48 H 0.078 0.922 49 H 0.095 0.905 50 H 0.071 0.929 51 H 0.123 0.877 52 H 0.072 0.928 53 H 0.029 0.971 Dipole moment (debyes) X Y Z Total from point charges 5.334 -12.888 -13.893 19.686 hybrid contribution -1.119 1.199 1.651 2.327 sum 4.215 -11.689 -12.242 17.443 Atomic orbital electron populations 1.90628 1.18629 1.90952 1.62223 1.18443 0.86035 0.86846 0.75243 1.90606 1.74539 1.36117 1.63667 1.21612 0.97006 0.96644 0.99290 1.19778 0.79715 0.82376 0.81736 1.90258 1.69322 1.52855 1.34101 1.47797 1.43326 1.24778 1.16508 1.21740 0.89741 0.86649 1.03136 1.21668 0.96460 0.99822 0.96642 1.21359 0.96033 0.95343 0.94814 1.23321 0.87010 1.03502 0.97012 1.23977 0.97056 1.02661 0.94439 1.33018 0.28394 1.06563 1.00268 1.93259 1.25061 1.63244 1.72715 1.94080 1.43316 1.54224 1.69642 1.23386 0.96403 0.97616 0.99857 1.21793 0.94358 0.96987 1.02072 1.22093 0.98209 0.93199 0.88215 1.21279 0.98147 0.98895 0.94545 1.22179 1.03678 0.91479 0.98164 1.21685 1.00939 0.98783 0.96397 1.21215 0.97420 1.00107 0.95404 1.21216 1.03030 0.96422 0.98929 1.19950 0.97058 0.98871 0.94620 0.91504 0.87403 0.95095 0.87989 0.86368 0.84516 0.85011 0.79767 0.80150 0.83100 0.86023 0.86784 0.91955 0.88315 0.94911 0.92211 0.87613 0.92360 0.92356 0.89693 0.89818 0.90096 0.92004 0.92207 0.90517 0.92868 0.87693 0.92808 0.97060 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 -0.71 -45.89 14.53 19.05 0.28 -45.61 16 2 C 0.50 30.23 4.98 71.24 0.35 30.59 16 3 O -0.73 -49.94 17.75 19.05 0.34 -49.60 16 4 C -0.14 -6.55 0.43 -54.07 -0.02 -6.58 16 5 C 0.57 24.31 2.65 87.66 0.23 24.54 16 6 O -0.58 -26.94 11.22 -3.01 -0.03 -26.97 16 7 N -0.59 -19.22 1.92 -818.61 -1.57 -20.80 16 8 C 0.11 2.60 6.29 86.41 0.54 3.14 16 9 C -0.11 -2.27 5.20 30.62 0.16 -2.11 16 10 C -0.08 -1.15 0.76 -52.07 -0.04 -1.19 16 11 C -0.07 -0.18 6.41 31.02 0.20 0.02 16 12 C -0.16 -0.87 3.81 -10.22 -0.04 -0.90 16 13 C 0.36 1.24 8.89 71.98 0.64 1.88 16 14 O -0.71 -23.82 17.78 -127.47 -2.27 -26.08 16 15 O -0.79 -28.17 17.73 -127.47 -2.26 -30.43 16 16 C -0.14 -1.67 5.54 31.01 0.17 -1.50 16 17 C -0.11 -2.85 5.17 30.62 0.16 -2.70 16 18 C 0.10 2.98 3.34 86.42 0.29 3.27 16 19 C -0.09 -3.37 3.74 30.14 0.11 -3.26 16 20 C -0.12 -3.05 5.06 31.31 0.16 -2.89 16 21 C -0.14 -3.81 5.27 30.14 0.16 -3.65 16 22 C -0.10 -3.03 5.61 30.20 0.17 -2.87 16 23 C -0.16 -6.00 5.16 28.74 0.15 -5.86 16 24 C -0.07 -3.08 4.16 28.74 0.12 -2.97 16 25 H 0.07 1.95 6.98 -2.39 -0.02 1.93 16 26 H 0.11 1.55 7.41 -2.38 -0.02 1.54 16 27 H 0.03 0.94 8.14 -2.39 -0.02 0.92 16 28 H 0.10 1.50 7.31 -2.39 -0.02 1.48 16 29 H 0.12 -0.04 7.32 -2.39 -0.02 -0.06 16 30 H 0.14 -0.57 8.04 -2.39 -0.02 -0.59 16 31 H 0.13 1.06 7.61 -2.39 -0.02 1.04 16 32 H 0.18 -0.88 8.14 -2.39 -0.02 -0.90 16 33 H 0.18 -0.91 7.84 -2.39 -0.02 -0.92 16 34 H 0.33 11.37 9.20 -74.06 -0.68 10.69 16 35 H 0.31 8.63 7.65 -74.06 -0.57 8.07 16 36 H 0.11 1.00 7.85 -2.39 -0.02 0.98 16 37 H 0.06 1.13 8.09 -2.39 -0.02 1.11 16 38 H 0.10 1.77 8.12 -2.39 -0.02 1.75 16 39 H 0.03 1.26 6.95 -2.39 -0.02 1.24 16 40 H 0.06 2.33 2.81 -2.39 -0.01 2.32 16 41 H 0.11 1.86 6.79 -2.38 -0.02 1.85 16 42 H 0.06 2.22 5.73 -2.39 -0.01 2.21 16 43 H 0.06 2.19 6.63 -2.39 -0.02 2.17 16 44 H 0.08 1.73 8.14 -2.38 -0.02 1.71 16 45 H 0.08 1.86 4.49 -2.39 -0.01 1.85 16 46 H 0.08 1.69 8.14 -2.38 -0.02 1.67 16 47 H 0.06 2.00 4.10 -2.39 -0.01 1.99 16 48 H 0.06 1.71 6.98 -2.39 -0.02 1.69 16 49 H 0.08 1.87 8.14 -2.39 -0.02 1.85 16 50 H 0.05 1.83 8.14 -2.39 -0.02 1.82 16 51 H 0.11 4.44 4.22 -50.37 -0.21 4.23 16 52 H 0.05 2.42 7.47 -2.38 -0.02 2.40 16 53 H 0.01 0.56 7.96 -2.39 -0.02 0.54 16 Total: -1.00 -112.02 369.79 -3.91 -115.93 By element: Atomic # 1 Polarization: 58.49 SS G_CDS: -1.90 Total: 56.58 kcal Atomic # 6 Polarization: 23.47 SS G_CDS: 3.51 Total: 26.99 kcal Atomic # 7 Polarization: -19.22 SS G_CDS: -1.57 Total: -20.80 kcal Atomic # 8 Polarization: -174.76 SS G_CDS: -3.95 Total: -178.71 kcal Total: -112.02 -3.91 -115.93 kcal The number of atoms in the molecule is 53 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. REAL300009850810.mol2 54 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 38.497 kcal (2) G-P(sol) polarization free energy of solvation -112.024 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -73.527 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.910 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.935 kcal (6) G-S(sol) free energy of system = (1) + (5) -77.437 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.11 seconds