Wall clock time and date at job start Mon Jan 13 2020 22:31:53 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 1.21915 * 1 3 3 O 1.21925 * 120.00453 * 2 1 4 4 C 1.50710 * 119.99974 * 180.02562 * 2 1 3 5 5 N 1.46493 * 109.46902 * 359.97438 * 4 2 1 6 6 C 1.34815 * 126.59256 * 125.33971 * 5 4 2 7 7 C 1.36600 * 106.84315 * 180.15155 * 6 5 4 8 8 C 1.47514 * 125.77588 * 179.83792 * 7 6 5 9 9 O 1.21600 * 119.99878 * 353.73527 * 8 7 6 10 10 N 1.34779 * 120.00353 * 174.00886 * 8 7 6 11 11 C 1.46876 * 120.46565 * 4.65025 * 10 8 7 12 12 C 1.52884 * 109.00766 * 235.44763 * 11 10 8 13 13 C 1.52759 * 109.16170 * 307.69088 * 12 11 10 14 14 C 1.53391 * 113.52778 * 188.80125 * 13 12 11 15 15 C 1.53845 * 86.98024 * 89.33625 * 14 13 12 16 16 C 1.53002 * 113.60607 * 139.72399 * 15 14 13 17 Xx 1.56996 * 109.47344 * 87.43525 * 16 15 14 18 17 O 1.41999 * 119.99692 * 0.02562 * 17 16 15 19 18 O 1.41999 * 120.00129 * 179.97438 * 17 16 15 20 19 C 1.53425 * 113.48322 * 286.64219 * 13 12 11 21 20 C 1.52754 * 113.00352 * 57.65551 * 13 12 11 22 21 C 1.46878 * 120.47333 * 184.92553 * 10 8 7 23 22 N 1.34403 * 108.45487 * 359.57987 * 7 6 5 24 23 N 1.28762 * 109.52397 * 0.26072 * 23 7 6 25 24 H 1.09002 * 109.46814 * 239.99408 * 4 2 1 26 25 H 1.08996 * 109.46995 * 119.99694 * 4 2 1 27 26 H 1.08006 * 126.58213 * 359.97438 * 6 5 4 28 27 H 1.08997 * 109.59346 * 355.27827 * 11 10 8 29 28 H 1.09009 * 109.58912 * 115.70762 * 11 10 8 30 29 H 1.09005 * 109.60547 * 187.72353 * 12 11 10 31 30 H 1.09001 * 109.39747 * 67.53459 * 12 11 10 32 31 H 1.09004 * 113.62985 * 203.85831 * 14 13 12 33 32 H 1.09000 * 113.63006 * 334.81323 * 14 13 12 34 33 H 1.09007 * 113.60457 * 270.59173 * 15 14 13 35 34 H 1.09003 * 109.47284 * 207.43935 * 16 15 14 36 35 H 1.09005 * 109.46859 * 327.43664 * 16 15 14 37 36 H 0.96711 * 113.99783 * 179.97438 * 18 17 16 38 37 H 0.96699 * 114.00069 * 180.02562 * 19 17 16 39 38 H 1.09001 * 113.63063 * 25.13490 * 20 13 12 40 39 H 1.08992 * 113.63085 * 156.09902 * 20 13 12 41 40 H 1.09002 * 109.53562 * 182.32475 * 21 13 12 42 41 H 1.09003 * 109.53455 * 62.10175 * 21 13 12 43 42 H 1.08993 * 109.58706 * 244.29033 * 22 10 8 44 43 H 1.08998 * 109.58557 * 4.72333 * 22 10 8 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 -1.3052 -0.0006 5 7 1.0207 -2.4186 -0.0005 6 6 0.9740 -3.4361 -0.8836 7 6 -0.0665 -4.2380 -0.5089 8 6 -0.4928 -5.4735 -1.1928 9 8 0.0251 -5.7959 -2.2448 10 7 -1.4602 -6.2423 -0.6547 11 6 -2.1676 -5.8092 0.5575 12 6 -2.0451 -6.8996 1.6220 13 6 -2.4900 -8.2341 1.0264 14 6 -2.6116 -9.3575 2.0637 15 6 -4.0685 -8.9050 2.2630 16 6 -5.0537 -10.0646 2.4234 17 8 -4.3508 -9.7919 4.9017 18 8 -5.9869 -11.5396 4.3376 19 6 -4.0082 -8.3414 0.8328 20 6 -1.6891 -8.6316 -0.2122 21 6 -1.8179 -7.5279 -1.2685 22 7 -0.6325 -3.7140 0.5917 23 7 -0.0133 -2.6343 0.9216 24 1 2.5994 -1.3632 0.8894 25 1 2.5993 -1.3625 -0.8906 26 1 1.6311 -3.5867 -1.7275 27 1 -1.7236 -4.8859 0.9295 28 1 -3.2202 -5.6440 0.3270 29 1 -2.6781 -6.6517 2.4741 30 1 -1.0072 -6.9734 1.9468 31 1 -2.5188 -10.3568 1.6384 32 1 -1.9842 -9.2103 2.9428 33 1 -4.1866 -8.1390 3.0295 34 1 -6.0402 -9.7534 2.0799 35 1 -4.7141 -10.9144 1.8312 36 1 -4.4667 -10.1173 5.8050 37 1 -5.9683 -11.7213 5.2872 38 1 -4.5037 -7.3768 0.7220 39 1 -4.3013 -9.0597 0.0673 40 1 -2.0787 -9.5673 -0.6133 41 1 -0.6404 -8.7580 0.0570 42 1 -2.8451 -7.4866 -1.6306 43 1 -1.1435 -7.7364 -2.0990 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 REAL300009850814.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 22:31:53 Heat of formation + Delta-G solvation = 6.305176 kcal Electronic energy + Delta-G solvation = -29844.528581 eV Core-core repulsion = 25353.879119 eV Total energy + Delta-G solvation = -4490.649462 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.166 amu Computer time = 4.80 seconds Orbital eigenvalues (eV) -43.26447 -41.84918 -40.25243 -39.72764 -37.17604 -35.56799 -34.99403 -33.08874 -32.74368 -32.27557 -32.17249 -31.69754 -29.44404 -28.70255 -26.94742 -25.49023 -24.58732 -23.59836 -23.43243 -21.81627 -21.09617 -20.39086 -19.15091 -18.24760 -17.52814 -17.43396 -17.07605 -16.72404 -16.39435 -16.20752 -15.98656 -15.82332 -15.57423 -15.39520 -15.32903 -15.12328 -14.92378 -14.75158 -14.72968 -14.19694 -14.10019 -13.71560 -13.44072 -13.23172 -13.09056 -12.87434 -12.55509 -12.27114 -12.20288 -11.96933 -11.68470 -11.36267 -11.33071 -11.05291 -10.93432 -10.81417 -10.71999 -10.58818 -10.44393 -10.35003 -9.90301 -9.78805 -9.56847 -6.31329 -1.83054 0.23458 0.63887 1.14262 1.97430 2.21149 2.74997 2.87643 3.12708 3.13494 3.22899 3.44011 3.45326 3.54685 3.70780 3.80605 3.87834 3.92384 3.99390 4.04713 4.17971 4.22737 4.30360 4.41074 4.44141 4.51814 4.57641 4.65970 4.68600 4.72146 4.86983 4.89034 4.99813 5.09233 5.13177 5.15585 5.36869 5.37722 5.39331 5.42247 5.80563 6.25355 6.60887 6.79771 6.89524 7.12913 7.77293 8.06207 Molecular weight = 324.17amu Principal moments of inertia in cm(-1) A = 0.020623 B = 0.002728 C = 0.002501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1357.368115 B =10261.919456 C =11190.809523 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.469 3.531 3 O -0.725 6.725 4 C 0.062 3.938 5 N -0.323 5.323 6 C 0.090 3.910 7 C -0.127 4.127 8 C 0.610 3.390 9 O -0.569 6.569 10 N -0.590 5.590 11 C 0.061 3.939 12 C -0.105 4.105 13 C -0.078 4.078 14 C -0.123 4.123 15 C -0.171 4.171 16 C 0.401 3.599 17 O -0.748 6.748 18 O -0.803 6.803 19 C -0.075 4.075 20 C -0.107 4.107 21 C 0.105 3.895 22 N -0.222 5.222 23 N -0.078 5.078 24 H 0.125 0.875 25 H 0.151 0.849 26 H 0.235 0.765 27 H 0.125 0.875 28 H 0.084 0.916 29 H 0.081 0.919 30 H 0.049 0.951 31 H 0.121 0.879 32 H 0.054 0.946 33 H 0.120 0.880 34 H 0.182 0.818 35 H 0.185 0.815 36 H 0.323 0.677 37 H 0.322 0.678 38 H 0.104 0.896 39 H 0.145 0.855 40 H 0.120 0.880 41 H 0.054 0.946 42 H 0.096 0.904 43 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.890 -26.974 -5.147 28.572 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 -0.622 6.622 2 C 0.305 3.695 3 O -0.643 6.643 4 C -0.060 4.060 5 N -0.107 5.107 6 C -0.068 4.068 7 C -0.267 4.267 8 C 0.396 3.604 9 O -0.448 6.448 10 N -0.321 5.321 11 C -0.062 4.062 12 C -0.143 4.143 13 C -0.078 4.078 14 C -0.160 4.160 15 C -0.189 4.189 16 C 0.363 3.637 17 O -0.580 6.580 18 O -0.634 6.634 19 C -0.112 4.112 20 C -0.145 4.145 21 C -0.016 4.016 22 N -0.094 5.094 23 N -0.058 5.058 24 H 0.142 0.858 25 H 0.168 0.832 26 H 0.251 0.749 27 H 0.141 0.859 28 H 0.102 0.898 29 H 0.100 0.900 30 H 0.068 0.932 31 H 0.140 0.860 32 H 0.073 0.927 33 H 0.138 0.862 34 H 0.200 0.800 35 H 0.202 0.798 36 H 0.157 0.843 37 H 0.155 0.845 38 H 0.122 0.878 39 H 0.163 0.837 40 H 0.138 0.862 41 H 0.073 0.927 42 H 0.114 0.886 43 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges -8.413 -25.749 -5.964 27.738 hybrid contribution 0.930 -0.095 1.512 1.778 sum -7.483 -25.845 -4.452 27.272 Atomic orbital electron populations 1.90707 1.19288 1.90790 1.61437 1.18984 0.86623 0.87697 0.76160 1.90690 1.74283 1.35396 1.63954 1.23213 0.90555 0.84590 1.07675 1.50167 1.23074 1.17914 1.19584 1.23944 0.99770 0.86933 0.96198 1.21633 1.01858 1.03005 1.00213 1.16749 0.79382 0.81073 0.83157 1.90742 1.57968 1.73154 1.22941 1.47873 1.35329 1.20647 1.28259 1.22834 0.98225 1.01211 0.83953 1.21545 1.01563 0.93622 0.97605 1.21429 0.95635 0.94686 0.96037 1.23272 0.94233 0.99807 0.98725 1.24046 0.96359 0.98209 1.00265 1.33025 1.05848 0.98630 0.26184 1.93423 1.74273 1.63331 1.27005 1.93360 1.76911 1.69996 1.23167 1.23402 0.94975 1.03570 0.89242 1.21862 1.00506 0.98686 0.93473 1.21905 1.02372 0.80930 0.96374 1.73985 1.20618 1.03193 1.11627 1.82127 0.98553 1.11181 1.13962 0.85750 0.83181 0.74914 0.85874 0.89815 0.90043 0.93194 0.86045 0.92734 0.86208 0.80034 0.79775 0.84307 0.84492 0.87798 0.83673 0.86215 0.92689 0.88587 0.90111 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 -0.71 -48.60 16.62 19.07 0.32 -48.29 16 2 C 0.47 28.57 8.09 71.24 0.58 29.15 16 3 O -0.73 -49.04 18.00 19.04 0.34 -48.69 16 4 C 0.06 2.65 7.10 85.64 0.61 3.25 16 5 N -0.32 -13.44 3.41 -350.82 -1.20 -14.63 16 6 C 0.09 3.03 11.28 83.85 0.95 3.98 16 7 C -0.13 -4.39 6.77 40.81 0.28 -4.12 16 8 C 0.61 18.21 7.68 86.69 0.67 18.87 16 9 O -0.57 -18.73 16.28 -4.03 -0.07 -18.80 16 10 N -0.59 -12.70 2.95 -823.27 -2.43 -15.13 16 11 C 0.06 1.22 6.16 86.27 0.53 1.75 16 12 C -0.11 -1.58 5.18 30.48 0.16 -1.42 16 13 C -0.08 -0.50 0.76 -52.07 -0.04 -0.54 16 14 C -0.12 -0.74 6.78 31.01 0.21 -0.53 16 15 C -0.17 -0.58 2.96 -10.22 -0.03 -0.61 16 16 C 0.40 0.51 9.53 71.98 0.69 1.20 16 17 O -0.75 -22.51 16.53 -127.47 -2.11 -24.61 16 18 O -0.80 -25.21 17.78 -127.47 -2.27 -27.48 16 19 C -0.08 0.13 6.41 31.02 0.20 0.33 16 20 C -0.11 -0.72 5.25 30.62 0.16 -0.56 16 21 C 0.11 1.33 6.29 86.42 0.54 1.88 16 22 N -0.22 -8.57 8.62 -50.00 -0.43 -9.00 16 23 N -0.08 -3.60 12.88 37.02 0.48 -3.12 16 24 H 0.12 4.65 8.14 -2.39 -0.02 4.63 16 25 H 0.15 4.96 8.08 -2.39 -0.02 4.94 16 26 H 0.23 5.79 8.06 -2.91 -0.02 5.76 16 27 H 0.12 3.49 3.54 -112.60 -0.40 3.09 16 28 H 0.08 1.33 7.41 -2.38 -0.02 1.31 16 29 H 0.08 1.20 7.30 -2.38 -0.02 1.18 16 30 H 0.05 0.99 8.14 -2.39 -0.02 0.97 16 31 H 0.12 0.03 7.85 -2.38 -0.02 0.01 16 32 H 0.05 0.75 8.09 -2.39 -0.02 0.73 16 33 H 0.12 1.25 7.19 -2.38 -0.02 1.23 16 34 H 0.18 -1.35 8.14 -2.39 -0.02 -1.37 16 35 H 0.18 -1.48 7.84 -2.38 -0.02 -1.50 16 36 H 0.32 9.43 8.90 -74.05 -0.66 8.77 16 37 H 0.32 9.64 8.90 -74.06 -0.66 8.98 16 38 H 0.10 -0.10 7.33 -2.39 -0.02 -0.12 16 39 H 0.15 -1.49 8.03 -2.39 -0.02 -1.51 16 40 H 0.12 -0.12 8.12 -2.39 -0.02 -0.14 16 41 H 0.05 0.63 8.14 -2.39 -0.02 0.61 16 42 H 0.10 0.70 8.05 -2.39 -0.02 0.69 16 43 H 0.08 1.31 7.00 -2.39 -0.02 1.30 16 Total: -1.00 -113.66 357.61 -3.90 -117.56 By element: Atomic # 1 Polarization: 41.60 SS G_CDS: -2.04 Total: 39.56 kcal Atomic # 6 Polarization: 47.14 SS G_CDS: 5.49 Total: 52.63 kcal Atomic # 7 Polarization: -38.31 SS G_CDS: -3.58 Total: -41.88 kcal Atomic # 8 Polarization: -164.09 SS G_CDS: -3.78 Total: -167.87 kcal Total: -113.66 -3.90 -117.56 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. REAL300009850814.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 123.866 kcal (2) G-P(sol) polarization free energy of solvation -113.656 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 10.210 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.904 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.561 kcal (6) G-S(sol) free energy of system = (1) + (5) 6.305 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.80 seconds