Wall clock time and date at job start Mon Jan 13 2020 20:01:37 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 1.21279 * 1 3 3 C 1.50702 * 119.99557 * 2 1 4 4 C 1.52997 * 109.47363 * 0.02562 * 3 2 1 5 5 O 1.42668 * 109.70084 * 295.01652 * 4 3 2 6 Xx 1.42105 * 108.79028 * 240.29616 * 5 4 3 7 6 O 1.41999 * 126.47370 * 179.87006 * 6 5 4 8 7 C 1.57023 * 107.04721 * 359.60715 * 6 5 4 9 8 C 1.39046 * 132.98263 * 180.26647 * 8 6 5 10 9 C 1.38104 * 119.71586 * 179.97438 * 9 8 6 11 10 C 1.38351 * 120.05598 * 0.02562 * 10 9 8 12 11 C 1.38410 * 120.37914 * 359.97438 * 11 10 9 13 12 C 1.37934 * 120.07631 * 0.04007 * 12 11 10 14 13 N 1.34771 * 120.00239 * 179.97438 * 2 1 3 15 14 C 1.46931 * 120.62911 * 179.97438 * 14 2 1 16 15 C 1.53193 * 108.77370 * 233.58910 * 15 14 2 17 16 C 1.53040 * 109.31582 * 305.36360 * 16 15 14 18 17 C 1.53040 * 109.53253 * 61.36778 * 17 16 15 19 18 C 1.52998 * 109.49769 * 178.65278 * 18 17 16 20 19 C 1.50705 * 109.47240 * 295.00029 * 19 18 17 21 20 N 1.32098 * 126.53435 * 269.68968 * 20 19 18 22 21 N 1.28946 * 107.64295 * 179.86742 * 21 20 19 23 22 N 1.28790 * 108.89096 * 0.39569 * 22 21 20 24 23 N 1.28949 * 108.89109 * 359.74987 * 23 22 21 25 24 C 1.46924 * 120.63220 * 359.72262 * 14 2 1 26 25 H 1.08997 * 109.47341 * 240.00226 * 3 2 1 27 26 H 1.09000 * 109.47173 * 119.99970 * 3 2 1 28 27 H 1.09001 * 109.46855 * 54.94803 * 4 3 2 29 28 H 0.96700 * 114.00257 * 359.68760 * 7 6 5 30 29 H 1.08005 * 120.14118 * 359.97438 * 9 8 6 31 30 H 1.07997 * 119.97652 * 179.97438 * 10 9 8 32 31 H 1.08000 * 119.81407 * 180.02562 * 11 10 9 33 32 H 1.08003 * 119.96146 * 180.02562 * 12 11 10 34 33 H 1.08999 * 109.58980 * 353.37889 * 15 14 2 35 34 H 1.08997 * 109.58601 * 113.65943 * 15 14 2 36 35 H 1.09001 * 109.49916 * 65.32397 * 16 15 14 37 36 H 1.09008 * 109.49167 * 185.41642 * 16 15 14 38 37 H 1.08992 * 109.46327 * 181.38711 * 17 16 15 39 38 H 1.08996 * 109.46189 * 301.36371 * 17 16 15 40 39 H 1.08996 * 109.50100 * 58.59197 * 18 17 16 41 40 H 1.09001 * 109.47381 * 54.99526 * 19 18 17 42 41 H 1.08996 * 109.47831 * 175.00271 * 19 18 17 43 42 H 1.09000 * 109.58595 * 246.20154 * 25 14 2 44 43 H 1.09000 * 109.58562 * 6.62782 * 25 14 2 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 6 0.9719 2.4680 0.0006 5 8 0.2272 2.4647 -1.2162 6 8 -0.0964 4.0799 -3.1453 7 6 1.4344 4.5363 -1.0049 8 6 1.9988 5.7986 -1.1510 9 6 2.8427 6.2885 -0.1737 10 6 3.1245 5.5248 0.9450 11 6 2.5644 4.2678 1.0936 12 6 1.7203 3.7681 0.1239 13 7 1.8867 -1.1671 0.0005 14 6 3.3559 -1.1832 0.0000 15 6 3.8390 -2.0503 -1.1669 16 6 3.1954 -3.4353 -1.0689 17 6 1.6740 -3.3004 -1.1649 18 6 1.0332 -4.6883 -1.1005 19 6 1.4398 -5.4860 -2.3127 20 7 0.8023 -5.5403 -3.4685 21 7 1.4671 -6.3262 -4.2450 22 7 2.4944 -6.7707 -3.6080 23 7 2.4985 -6.2687 -2.4202 24 6 1.1662 -2.4476 0.0072 25 1 2.5928 1.3630 -0.8900 26 1 2.5928 1.3630 0.8900 27 1 0.2876 2.3604 0.8422 28 1 -0.6787 3.4170 -3.5412 29 1 1.7782 6.3935 -2.0251 30 1 3.2837 7.2683 -0.2831 31 1 3.7846 5.9119 1.7071 32 1 2.7887 3.6776 1.9698 33 1 3.7325 -0.1673 -0.1193 34 1 3.7171 -1.5986 0.9407 35 1 3.5547 -1.5828 -2.1096 36 1 4.9237 -2.1491 -1.1219 37 1 3.5565 -4.0621 -1.8841 38 1 3.4598 -3.8919 -0.1151 39 1 1.4099 -2.8213 -2.1076 40 1 1.3678 -5.2015 -0.1990 41 1 -0.0518 -4.5870 -1.0795 42 1 1.3521 -2.9665 0.9475 43 1 0.0976 -2.2661 -0.1074 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 REAL300019889568.mol2 44 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 20:01:37 Heat of formation + Delta-G solvation = 119.387794 kcal Electronic energy + Delta-G solvation = -29622.475551 eV Core-core repulsion = 25323.989771 eV Total energy + Delta-G solvation = -4298.485780 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.163 amu Computer time = 12.65 seconds Orbital eigenvalues (eV) -43.38891 -41.47213 -40.82028 -38.85669 -36.76519 -35.46494 -33.05886 -32.87186 -32.77603 -32.59289 -31.92729 -31.79186 -30.73486 -27.73678 -26.63994 -25.14491 -23.61241 -23.48979 -22.97719 -22.36573 -21.71863 -20.95678 -19.89530 -18.53069 -17.46915 -17.19521 -17.14163 -16.66074 -16.33184 -16.14466 -15.90707 -15.59173 -15.50318 -15.28885 -15.16176 -15.02342 -14.62593 -14.54496 -14.20552 -14.08068 -13.84227 -13.76218 -13.64836 -13.38948 -13.13526 -12.85582 -12.44123 -12.32404 -12.07610 -11.92230 -11.75307 -11.38762 -11.26346 -11.09202 -11.03372 -10.86336 -10.71345 -10.67709 -10.66071 -10.32268 -9.92260 -9.81003 -9.62295 -6.84169 -2.82152 -0.56964 -0.29488 1.59675 1.94213 2.11468 2.12137 2.21361 2.79555 2.84921 3.38447 3.48363 3.59677 3.68310 3.74363 3.82787 3.86823 3.87545 4.01846 4.05755 4.19719 4.24775 4.27639 4.29979 4.35837 4.43015 4.53048 4.56522 4.70141 4.74545 4.74825 4.76673 4.81324 4.82601 4.93787 4.97524 5.03069 5.11621 5.32531 5.34878 5.36668 5.42628 5.46495 5.51402 5.62555 5.96902 6.28290 6.42118 6.47117 7.17971 9.01124 Molecular weight = 329.16amu Principal moments of inertia in cm(-1) A = 0.019501 B = 0.002659 C = 0.002546 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1435.489966 B =10526.929530 C =10993.447713 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.586 6.586 2 C 0.506 3.494 3 C -0.147 4.147 4 C 0.111 3.889 5 O -0.458 6.458 6 O -0.800 6.800 7 C 0.259 3.741 8 C -0.122 4.122 9 C -0.045 4.045 10 C -0.066 4.066 11 C -0.056 4.056 12 C -0.075 4.075 13 N -0.612 5.612 14 C 0.110 3.890 15 C -0.132 4.132 16 C -0.106 4.106 17 C -0.079 4.079 18 C 0.003 3.997 19 C 0.072 3.928 20 N -0.421 5.421 21 N -0.226 5.226 22 N -0.221 5.221 23 N -0.393 5.393 24 C 0.128 3.872 25 H 0.101 0.899 26 H 0.162 0.838 27 H 0.114 0.886 28 H 0.320 0.680 29 H 0.175 0.825 30 H 0.216 0.784 31 H 0.216 0.784 32 H 0.214 0.786 33 H 0.117 0.883 34 H 0.107 0.893 35 H 0.035 0.965 36 H 0.102 0.898 37 H 0.027 0.973 38 H 0.087 0.913 39 H 0.025 0.975 40 H 0.098 0.902 41 H 0.072 0.928 42 H 0.102 0.898 43 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.766 35.010 25.337 45.670 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 -0.466 6.466 2 C 0.296 3.704 3 C -0.187 4.187 4 C 0.047 3.953 5 O -0.405 6.405 6 O -0.628 6.628 7 C 0.252 3.748 8 C -0.139 4.139 9 C -0.062 4.062 10 C -0.083 4.083 11 C -0.073 4.073 12 C -0.076 4.076 13 N -0.344 5.344 14 C -0.011 4.011 15 C -0.170 4.170 16 C -0.144 4.144 17 C -0.100 4.100 18 C -0.038 4.038 19 C -0.211 4.211 20 N -0.285 5.285 21 N -0.218 5.218 22 N -0.213 5.213 23 N -0.257 5.257 24 C 0.005 3.995 25 H 0.120 0.880 26 H 0.179 0.821 27 H 0.130 0.870 28 H 0.152 0.848 29 H 0.192 0.808 30 H 0.233 0.767 31 H 0.233 0.767 32 H 0.231 0.769 33 H 0.136 0.864 34 H 0.125 0.875 35 H 0.054 0.946 36 H 0.121 0.879 37 H 0.046 0.954 38 H 0.105 0.895 39 H 0.044 0.956 40 H 0.116 0.884 41 H 0.090 0.910 42 H 0.120 0.880 43 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 14.768 34.917 24.535 45.158 hybrid contribution -2.228 -1.396 -1.858 3.220 sum 12.540 33.521 22.677 42.369 Atomic orbital electron populations 1.90713 1.16563 1.87866 1.51499 1.21231 0.87709 0.86548 0.74897 1.22372 0.99080 0.89783 1.07423 1.20543 0.92891 0.89302 0.92571 1.95191 1.55823 1.60619 1.28836 1.93355 1.69824 1.43531 1.56097 1.30130 0.82512 0.92106 0.70075 1.22318 0.96473 0.91043 1.04098 1.22076 0.92718 1.02539 0.88850 1.22381 0.96639 0.91254 0.98038 1.21786 0.91583 0.97325 0.96604 1.22363 0.99451 0.95131 0.90673 1.48267 1.08478 1.05037 1.72652 1.22083 0.77006 1.02623 0.99365 1.21935 1.01835 0.94709 0.98552 1.21469 0.93115 0.97511 1.02310 1.21337 0.97116 0.93883 0.97692 1.19626 1.00011 0.92810 0.91379 1.26084 0.94051 1.03347 0.97608 1.74590 1.29915 1.20298 1.03661 1.77890 1.04389 1.12490 1.26981 1.77852 1.18513 1.24199 1.00703 1.74534 1.22854 1.14334 1.14019 1.21541 0.96700 0.83344 0.97926 0.88035 0.82071 0.87020 0.84796 0.80820 0.76718 0.76706 0.76913 0.86449 0.87473 0.94582 0.87920 0.95365 0.89482 0.95625 0.88395 0.90969 0.88001 0.91606 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 161. 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 -0.59 -24.14 14.84 10.66 0.16 -23.98 16 2 C 0.51 14.94 7.58 87.66 0.66 15.61 16 3 C -0.15 -2.62 3.74 29.85 0.11 -2.51 16 4 C 0.11 2.53 3.11 29.79 0.09 2.62 16 5 O -0.46 -18.69 13.94 -121.96 -1.70 -20.39 16 6 O -0.80 -38.73 18.54 -128.58 -2.38 -41.11 16 7 C 0.26 4.63 10.28 22.77 0.23 4.87 16 8 C -0.12 -0.74 10.09 22.43 0.23 -0.51 16 9 C -0.05 0.29 10.04 22.26 0.22 0.51 16 10 C -0.07 0.65 10.04 22.34 0.22 0.87 16 11 C -0.06 0.23 10.04 22.24 0.22 0.46 16 12 C -0.08 -0.78 5.56 -19.69 -0.11 -0.89 16 13 N -0.61 -16.00 2.97 -818.14 -2.43 -18.43 16 14 C 0.11 1.84 6.34 86.36 0.55 2.39 16 15 C -0.13 -3.27 6.08 30.67 0.19 -3.08 16 16 C -0.11 -3.61 5.00 30.62 0.15 -3.46 16 17 C -0.08 -3.05 2.34 -10.58 -0.02 -3.07 16 18 C 0.00 0.12 5.32 29.85 0.16 0.28 16 19 C 0.07 4.18 6.82 138.59 0.94 5.12 16 20 N -0.42 -27.52 12.43 -51.29 -0.64 -28.16 16 21 N -0.23 -15.39 13.47 37.02 0.50 -14.89 16 22 N -0.22 -14.67 13.47 37.02 0.50 -14.18 16 23 N -0.39 -24.16 11.71 -51.29 -0.60 -24.76 16 24 C 0.13 3.95 5.74 86.50 0.50 4.45 16 25 H 0.10 1.85 7.69 -2.39 -0.02 1.83 16 26 H 0.16 0.66 7.94 -2.39 -0.02 0.64 16 27 H 0.11 2.56 7.95 -2.39 -0.02 2.54 16 28 H 0.32 15.46 9.30 -74.06 -0.69 14.77 16 29 H 0.17 1.12 8.06 -2.91 -0.02 1.09 16 30 H 0.22 -3.15 8.06 -2.91 -0.02 -3.17 16 31 H 0.22 -4.07 8.06 -2.91 -0.02 -4.09 16 32 H 0.21 -2.60 8.06 -2.91 -0.02 -2.62 16 33 H 0.12 1.10 5.93 -2.39 -0.01 1.08 16 34 H 0.11 1.14 8.14 -2.39 -0.02 1.12 16 35 H 0.04 1.09 8.14 -2.39 -0.02 1.07 16 36 H 0.10 1.96 8.14 -2.38 -0.02 1.94 16 37 H 0.03 1.23 6.78 -2.39 -0.02 1.22 16 38 H 0.09 2.50 8.14 -2.39 -0.02 2.48 16 39 H 0.03 1.20 8.14 -2.39 -0.02 1.18 16 40 H 0.10 3.67 8.14 -2.39 -0.02 3.65 16 41 H 0.07 3.07 8.14 -2.39 -0.02 3.05 16 42 H 0.10 2.47 8.14 -2.39 -0.02 2.46 16 43 H 0.07 2.40 7.00 -2.39 -0.02 2.38 16 Total: -1.00 -126.35 359.46 -3.28 -129.63 By element: Atomic # 1 Polarization: 33.66 SS G_CDS: -1.04 Total: 32.62 kcal Atomic # 6 Polarization: 19.30 SS G_CDS: 4.35 Total: 23.65 kcal Atomic # 7 Polarization: -97.75 SS G_CDS: -2.67 Total: -100.42 kcal Atomic # 8 Polarization: -81.56 SS G_CDS: -3.93 Total: -85.48 kcal Total: -126.35 -3.28 -129.63 kcal The number of atoms in the molecule is 43 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. REAL300019889568.mol2 44 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 249.015 kcal (2) G-P(sol) polarization free energy of solvation -126.346 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 122.670 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.282 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.628 kcal (6) G-S(sol) free energy of system = (1) + (5) 119.388 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.65 seconds