Wall clock time and date at job start Mon Jan 13 2020 22:32:39 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 1.21924 * 1 3 3 O 1.21924 * 119.99856 * 2 1 4 4 C 1.50700 * 120.00302 * 180.02562 * 2 1 3 5 5 C 1.53002 * 109.47060 * 359.97438 * 4 2 1 6 6 C 1.52997 * 109.46910 * 179.97438 * 5 4 2 7 7 C 1.54992 * 110.61824 * 179.47852 * 6 5 4 8 8 C 1.54803 * 102.09648 * 155.52827 * 7 6 5 9 9 C 1.50703 * 110.49108 * 220.44461 * 8 7 6 10 10 O 1.21281 * 119.99468 * 356.21679 * 9 8 7 11 11 N 1.34774 * 120.00408 * 176.21994 * 9 8 7 12 12 C 1.46881 * 120.47616 * 179.97438 * 11 9 8 13 13 C 1.53330 * 108.76757 * 124.53872 * 12 11 9 14 14 C 1.52761 * 109.09640 * 52.53530 * 13 12 11 15 15 C 1.53419 * 113.47808 * 73.24019 * 14 13 12 16 16 C 1.53851 * 86.97204 * 89.36894 * 15 14 13 17 17 C 1.53000 * 113.60116 * 139.71839 * 16 15 14 18 Xx 1.57000 * 109.46844 * 175.00427 * 17 16 15 19 18 O 1.42010 * 119.99867 * 269.99995 * 18 17 16 20 19 O 1.41997 * 120.00475 * 90.00188 * 18 17 16 21 20 C 1.53395 * 113.52344 * 171.07371 * 14 13 12 22 21 C 1.52752 * 113.00956 * 302.21840 * 14 13 12 23 22 C 1.46885 * 120.47370 * 0.02562 * 11 9 8 24 23 C 1.54097 * 104.18634 * 339.11899 * 8 7 6 25 24 O 1.43742 * 107.29486 * 357.97274 * 24 8 7 26 25 H 1.09001 * 109.46987 * 239.99767 * 4 2 1 27 26 H 1.09003 * 109.47558 * 119.99971 * 4 2 1 28 27 H 1.09001 * 109.46929 * 60.00322 * 5 4 2 29 28 H 1.08990 * 109.47197 * 300.00343 * 5 4 2 30 29 H 1.09005 * 110.67752 * 56.51448 * 6 5 4 31 30 H 1.08999 * 110.90853 * 37.32384 * 7 6 5 32 31 H 1.09008 * 110.90863 * 273.72830 * 7 6 5 33 32 H 1.09005 * 110.60483 * 97.85187 * 8 7 6 34 33 H 1.08997 * 109.59030 * 4.75887 * 12 11 9 35 34 H 1.08998 * 109.70823 * 244.39290 * 12 11 9 36 35 H 1.08998 * 109.53048 * 292.65693 * 13 12 11 37 36 H 1.09000 * 109.53500 * 172.42554 * 13 12 11 38 37 H 1.08996 * 113.62932 * 334.85479 * 15 14 13 39 38 H 1.08995 * 113.71531 * 203.90098 * 15 14 13 40 39 H 1.08997 * 113.60811 * 270.51210 * 16 15 14 41 40 H 1.09002 * 109.47398 * 295.00427 * 17 16 15 42 41 H 1.09001 * 109.47194 * 55.00607 * 17 16 15 43 42 H 0.96698 * 113.99746 * 179.97438 * 19 18 17 44 43 H 0.96694 * 114.00576 * 179.97438 * 20 18 17 45 44 H 1.08999 * 113.62969 * 156.14608 * 21 14 13 46 45 H 1.09002 * 113.62924 * 25.19868 * 21 14 13 47 46 H 1.08999 * 109.53635 * 177.66505 * 22 14 13 48 47 H 1.09000 * 109.53891 * 297.89610 * 22 14 13 49 48 H 1.09010 * 109.58578 * 355.24425 * 23 11 9 50 49 H 1.09001 * 109.58835 * 115.52407 * 23 11 9 51 50 H 1.09005 * 109.87989 * 117.39532 * 24 8 7 52 51 H 1.08998 * 109.88102 * 238.39544 * 24 8 7 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 1.9728 -1.3051 -0.0006 5 6 0.9786 -2.4680 -0.0005 6 6 1.7437 -3.7930 -0.0017 7 6 0.7605 -4.9910 0.0116 8 6 1.6142 -6.1183 -0.6182 9 6 0.7807 -6.9468 -1.5617 10 8 -0.4055 -6.7228 -1.6790 11 7 1.3534 -7.9366 -2.2750 12 6 0.5508 -8.7508 -3.1971 13 6 1.1844 -8.6857 -4.5918 14 6 2.6634 -9.0532 -4.4865 15 6 2.9059 -10.5486 -4.2445 16 6 2.9253 -10.7097 -5.7744 17 6 3.9980 -11.6793 -6.2747 18 8 3.0171 -12.8983 -8.3393 19 8 4.5479 -11.0105 -8.7162 20 6 3.3481 -9.2323 -5.8474 21 6 3.4367 -8.1484 -3.5291 22 6 2.7889 -8.2172 -2.1405 23 6 2.7184 -5.3698 -1.3896 24 8 2.4647 -3.9627 -1.2410 25 1 2.5995 -1.3631 0.8894 26 1 2.5995 -1.3624 -0.8906 27 1 0.3517 -2.4101 -0.8902 28 1 0.3523 -2.4105 0.8897 29 1 2.4241 -3.8454 0.8484 30 1 -0.1175 -4.7805 -0.5991 31 1 0.4712 -5.2456 1.0313 32 1 2.0504 -6.7480 0.1572 33 1 -0.4660 -8.3603 -3.2391 34 1 0.5312 -9.7847 -2.8526 35 1 1.0873 -7.6755 -4.9894 36 1 0.6802 -9.3893 -5.2544 37 1 2.0694 -11.0545 -3.7625 38 1 3.8627 -10.7663 -3.7700 39 1 1.9435 -10.9059 -6.2051 40 1 4.9855 -11.2758 -6.0506 41 1 3.8776 -12.6421 -5.7780 42 1 2.9888 -12.9364 -9.3052 43 1 4.3944 -11.2043 -9.6510 44 1 4.4276 -9.0846 -5.8162 45 1 2.8673 -8.6796 -6.6546 46 1 4.4715 -8.4849 -3.4653 47 1 3.4080 -7.1219 -3.8943 48 1 3.2466 -7.4751 -1.4863 49 1 2.9287 -9.2123 -1.7182 50 1 3.6946 -5.6165 -0.9721 51 1 2.6860 -5.6452 -2.4437 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 REAL300009850816.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 22:32:39 Heat of formation + Delta-G solvation = -165.894259 kcal Electronic energy + Delta-G solvation = -33003.044192 eV Core-core repulsion = 28327.900186 eV Total energy + Delta-G solvation = -4675.144006 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 341.211 amu Computer time = 2.72 seconds Orbital eigenvalues (eV) -42.21015 -41.17751 -39.89833 -39.37860 -37.24390 -35.10294 -34.31590 -33.73669 -32.88125 -32.59699 -32.22199 -32.06984 -29.62881 -28.77185 -26.98126 -25.43425 -25.16465 -24.64205 -23.07632 -22.06616 -21.73106 -20.39651 -19.95579 -18.83320 -18.26423 -17.75419 -17.35218 -16.81427 -16.72697 -16.33373 -16.19902 -15.95821 -15.80886 -15.70452 -15.59659 -15.41542 -15.33335 -15.03645 -14.86622 -14.52181 -14.26740 -14.01428 -13.91723 -13.77330 -13.47704 -13.27408 -13.15855 -12.86295 -12.69061 -12.47748 -12.40774 -12.32469 -12.25230 -12.00250 -11.87384 -11.78776 -11.48526 -11.38944 -11.21122 -10.97264 -10.90160 -10.86990 -10.52974 -10.40551 -10.33466 -9.94633 -9.64308 -9.59289 -6.36779 -1.86313 1.50889 1.93575 2.81029 2.84845 2.99405 3.07619 3.17051 3.25114 3.39014 3.43662 3.49913 3.70203 3.80342 3.85808 3.91982 3.94853 4.07307 4.11935 4.16265 4.21471 4.23699 4.37924 4.41053 4.42776 4.49361 4.55139 4.62471 4.65795 4.67956 4.69616 4.72991 4.74204 4.82483 4.84492 4.88001 4.90003 4.95561 5.06469 5.09377 5.13989 5.15551 5.21252 5.32926 5.35884 5.40318 5.58950 5.97337 6.32791 6.57106 6.74266 7.11321 7.95051 8.26936 Molecular weight = 341.21amu Principal moments of inertia in cm(-1) A = 0.020224 B = 0.002128 C = 0.002040 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1384.127266 B =13156.392933 C =13720.157934 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.733 6.733 2 C 0.460 3.540 3 O -0.751 6.751 4 C -0.158 4.158 5 C -0.082 4.082 6 C 0.087 3.913 7 C -0.136 4.136 8 C -0.135 4.135 9 C 0.517 3.483 10 O -0.587 6.587 11 N -0.605 5.605 12 C 0.111 3.889 13 C -0.112 4.112 14 C -0.075 4.075 15 C -0.069 4.069 16 C -0.179 4.179 17 C 0.402 3.598 18 O -0.790 6.790 19 O -0.767 6.767 20 C -0.130 4.130 21 C -0.121 4.121 22 C 0.091 3.909 23 C 0.053 3.947 24 O -0.400 6.400 25 H 0.084 0.916 26 H 0.070 0.930 27 H 0.035 0.965 28 H 0.070 0.930 29 H 0.101 0.899 30 H 0.058 0.942 31 H 0.105 0.895 32 H 0.155 0.845 33 H 0.058 0.942 34 H 0.101 0.899 35 H 0.044 0.956 36 H 0.087 0.913 37 H 0.112 0.888 38 H 0.147 0.853 39 H 0.125 0.875 40 H 0.181 0.819 41 H 0.183 0.817 42 H 0.323 0.677 43 H 0.325 0.675 44 H 0.116 0.884 45 H 0.052 0.948 46 H 0.121 0.879 47 H 0.053 0.947 48 H 0.098 0.902 49 H 0.111 0.889 50 H 0.109 0.891 51 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.806 -38.934 -2.221 41.046 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 -0.651 6.651 2 C 0.300 3.700 3 O -0.671 6.671 4 C -0.197 4.197 5 C -0.120 4.120 6 C 0.030 3.970 7 C -0.174 4.174 8 C -0.156 4.156 9 C 0.305 3.695 10 O -0.467 6.467 11 N -0.338 5.338 12 C -0.011 4.011 13 C -0.151 4.151 14 C -0.075 4.075 15 C -0.105 4.105 16 C -0.197 4.197 17 C 0.364 3.636 18 O -0.622 6.622 19 O -0.599 6.599 20 C -0.167 4.167 21 C -0.159 4.159 22 C -0.030 4.030 23 C -0.023 4.023 24 O -0.320 6.320 25 H 0.102 0.898 26 H 0.088 0.912 27 H 0.054 0.946 28 H 0.088 0.912 29 H 0.119 0.881 30 H 0.077 0.923 31 H 0.124 0.876 32 H 0.173 0.827 33 H 0.077 0.923 34 H 0.119 0.881 35 H 0.063 0.937 36 H 0.106 0.894 37 H 0.131 0.869 38 H 0.165 0.835 39 H 0.143 0.857 40 H 0.198 0.802 41 H 0.200 0.800 42 H 0.157 0.843 43 H 0.159 0.841 44 H 0.134 0.866 45 H 0.071 0.929 46 H 0.139 0.861 47 H 0.072 0.928 48 H 0.117 0.883 49 H 0.129 0.871 50 H 0.127 0.873 51 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges 12.196 -38.133 -0.868 40.045 hybrid contribution -0.955 0.438 -2.425 2.643 sum 11.241 -37.695 -3.293 39.473 Atomic orbital electron populations 1.90549 1.20010 1.91758 1.62799 1.19563 0.86446 0.89053 0.74891 1.90554 1.74577 1.37962 1.63984 1.22102 0.99374 0.95706 1.02516 1.21167 0.96855 0.92427 1.01549 1.23257 0.92502 0.93604 0.87618 1.23099 0.98300 0.93048 1.02988 1.22759 0.96639 0.97429 0.98740 1.20786 0.87539 0.80157 0.80968 1.90705 1.18527 1.69698 1.67729 1.48135 1.11118 1.32765 1.41740 1.21629 0.94830 0.95994 0.88679 1.21704 0.95134 1.01851 0.96372 1.21384 0.94327 0.95839 0.95945 1.23383 1.07509 0.94075 0.85554 1.24141 1.01359 0.95637 0.98514 1.33036 1.03502 1.05250 0.21820 1.93356 1.79009 1.68093 1.21753 1.93359 1.76928 1.65052 1.24570 1.23320 1.02690 0.93710 0.96972 1.21985 1.00725 0.99787 0.93371 1.22308 0.77585 1.04650 0.98436 1.23524 0.97745 0.80103 1.00966 1.88961 1.76719 1.24839 1.41470 0.89767 0.91186 0.94647 0.91164 0.88132 0.92312 0.87617 0.82737 0.92291 0.88122 0.93682 0.89444 0.86927 0.83534 0.85749 0.80157 0.79985 0.84340 0.84123 0.86615 0.92872 0.86052 0.92819 0.88340 0.87125 0.87291 0.89824 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 O -0.73 -55.60 16.88 19.04 0.32 -55.27 16 2 C 0.46 32.46 8.05 71.24 0.57 33.03 16 3 O -0.75 -58.17 18.00 19.04 0.34 -57.83 16 4 C -0.16 -8.28 5.70 29.85 0.17 -8.11 16 5 C -0.08 -3.69 4.28 30.59 0.13 -3.55 16 6 C 0.09 2.71 3.33 31.27 0.10 2.81 16 7 C -0.14 -3.60 5.93 31.89 0.19 -3.42 16 8 C -0.13 -2.32 2.53 -10.55 -0.03 -2.34 16 9 C 0.52 10.77 6.91 87.66 0.61 11.37 16 10 O -0.59 -18.93 14.86 -3.03 -0.05 -18.97 16 11 N -0.61 -6.63 2.90 -818.49 -2.38 -9.01 16 12 C 0.11 1.10 6.29 86.42 0.54 1.64 16 13 C -0.11 -0.81 5.20 30.63 0.16 -0.65 16 14 C -0.07 0.02 0.75 -52.07 -0.04 -0.02 16 15 C -0.07 0.61 6.42 31.02 0.20 0.81 16 16 C -0.18 0.37 4.01 -10.22 -0.04 0.33 16 17 C 0.40 -0.87 9.00 71.98 0.65 -0.22 16 18 O -0.79 -22.78 17.78 -127.47 -2.27 -25.04 16 19 O -0.77 -21.67 17.78 -127.47 -2.27 -23.94 16 20 C -0.13 -0.25 6.78 31.01 0.21 -0.04 16 21 C -0.12 0.06 5.21 30.64 0.16 0.22 16 22 C 0.09 0.08 5.39 86.43 0.47 0.54 16 23 C 0.05 0.95 5.59 72.35 0.40 1.35 16 24 O -0.40 -12.65 10.89 -148.98 -1.62 -14.27 16 25 H 0.08 3.91 8.14 -2.39 -0.02 3.89 16 26 H 0.07 3.58 7.92 -2.39 -0.02 3.56 16 27 H 0.03 1.78 8.10 -2.39 -0.02 1.76 16 28 H 0.07 3.16 8.10 -2.39 -0.02 3.14 16 29 H 0.10 2.53 8.14 -2.38 -0.02 2.51 16 30 H 0.06 2.05 6.84 -2.39 -0.02 2.03 16 31 H 0.11 2.28 8.14 -2.38 -0.02 2.26 16 32 H 0.16 1.23 7.96 -2.38 -0.02 1.21 16 33 H 0.06 1.07 6.98 -2.39 -0.02 1.05 16 34 H 0.10 0.35 7.42 -2.39 -0.02 0.33 16 35 H 0.04 0.64 8.14 -2.39 -0.02 0.62 16 36 H 0.09 0.49 7.31 -2.39 -0.02 0.48 16 37 H 0.11 -1.12 7.32 -2.39 -0.02 -1.14 16 38 H 0.15 -2.49 8.04 -2.39 -0.02 -2.50 16 39 H 0.12 0.36 7.61 -2.39 -0.02 0.34 16 40 H 0.18 -1.90 7.84 -2.39 -0.02 -1.92 16 41 H 0.18 -1.99 8.14 -2.39 -0.02 -2.01 16 42 H 0.32 8.94 8.90 -74.06 -0.66 8.28 16 43 H 0.33 8.86 8.90 -74.06 -0.66 8.20 16 44 H 0.12 -0.16 7.85 -2.39 -0.02 -0.18 16 45 H 0.05 0.52 8.09 -2.39 -0.02 0.50 16 46 H 0.12 -0.89 8.12 -2.39 -0.02 -0.91 16 47 H 0.05 0.31 7.40 -2.39 -0.02 0.30 16 48 H 0.10 0.03 4.40 -2.38 -0.01 0.02 16 49 H 0.11 -0.63 8.06 -2.39 -0.02 -0.65 16 50 H 0.11 1.03 7.66 -2.38 -0.02 1.02 16 51 H 0.08 1.44 6.19 -2.39 -0.01 1.43 16 Total: -1.00 -131.74 398.19 -5.23 -136.97 By element: Atomic # 1 Polarization: 35.38 SS G_CDS: -1.77 Total: 33.61 kcal Atomic # 6 Polarization: 29.30 SS G_CDS: 4.46 Total: 33.75 kcal Atomic # 7 Polarization: -6.63 SS G_CDS: -2.38 Total: -9.01 kcal Atomic # 8 Polarization: -189.79 SS G_CDS: -5.54 Total: -195.32 kcal Total: -131.74 -5.23 -136.97 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. REAL300009850816.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 -28.921 kcal (2) G-P(sol) polarization free energy of solvation -131.743 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -160.664 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.230 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -136.973 kcal (6) G-S(sol) free energy of system = (1) + (5) -165.894 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.73 seconds