Wall clock time and date at job start Wed Jan 15 2020 13:58:14 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 C 2 2 N 1.46501 * 1 3 3 C 1.34781 * 119.99721 * 2 1 4 4 O 1.21595 * 119.99799 * 185.88405 * 3 2 1 5 5 C 1.47514 * 119.99890 * 5.89718 * 3 2 1 6 6 N 1.31177 * 122.57931 * 355.37489 * 5 3 2 7 7 S 1.56193 * 108.93513 * 179.89365 * 6 5 3 8 8 N 1.69342 * 97.39894 * 0.32478 * 7 6 5 9 9 C 1.30925 * 106.29839 * 359.81082 * 8 7 6 10 10 O 1.35797 * 123.73587 * 179.97438 * 9 8 7 11 11 C 1.46498 * 120.00172 * 180.02562 * 2 1 3 12 12 C 1.55447 * 111.11717 * 53.55827 * 11 2 1 13 13 C 1.54317 * 102.96764 * 206.46092 * 12 11 2 14 14 N 1.47019 * 107.27432 * 22.19329 * 13 12 11 15 15 C 1.34773 * 125.65274 * 181.07469 * 14 13 12 16 16 O 1.21521 * 120.00460 * 174.15451 * 15 14 13 17 17 C 1.48097 * 119.99744 * 354.16266 * 15 14 13 18 18 C 1.39554 * 119.97167 * 7.24533 * 17 15 14 19 19 C 1.37932 * 119.91696 * 179.97438 * 18 17 15 20 20 C 1.39097 * 119.90677 * 359.97438 * 19 18 17 21 21 C 1.39431 * 120.34524 * 0.02562 * 20 19 18 22 22 C 1.37903 * 119.80034 * 359.74387 * 21 20 19 23 23 C 1.50539 * 107.92588 * 180.02562 * 21 20 19 24 24 O 1.42648 * 109.35182 * 0.02562 * 23 21 20 25 Xx 1.42088 * 108.78906 * 359.97438 * 24 23 21 26 25 O 1.41992 * 126.47819 * 180.02562 * 25 24 23 27 26 C 1.47426 * 108.70046 * 1.05739 * 14 13 12 28 27 H 1.08997 * 109.47239 * 275.86720 * 1 2 3 29 28 H 1.08996 * 109.47418 * 35.87155 * 1 2 3 30 29 H 1.09005 * 109.46973 * 155.87195 * 1 2 3 31 30 H 1.09000 * 110.91362 * 177.54817 * 11 2 1 32 31 H 1.09007 * 110.70648 * 88.09046 * 12 11 2 33 32 H 1.09003 * 110.85881 * 324.91116 * 12 11 2 34 33 H 1.08998 * 109.88354 * 262.77308 * 13 12 11 35 34 H 1.09005 * 110.01035 * 141.68472 * 13 12 11 36 35 H 1.08004 * 120.03779 * 359.96019 * 18 17 15 37 36 H 1.08001 * 120.05005 * 180.02562 * 19 18 17 38 37 H 1.08003 * 120.01527 * 180.25338 * 22 21 20 39 38 H 1.08997 * 109.50200 * 119.98543 * 23 21 20 40 39 H 1.08998 * 109.50317 * 240.05612 * 23 21 20 41 40 H 0.96704 * 113.99724 * 359.97438 * 26 25 24 42 41 H 1.08998 * 110.36857 * 94.70990 * 27 14 13 43 42 H 1.08994 * 110.36617 * 216.92086 * 27 14 13 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1389 1.1673 0.0000 4 8 3.3500 1.1701 -0.1080 5 6 1.4071 2.4413 0.1313 6 7 0.0971 2.5036 0.1620 7 16 -0.3360 3.9969 0.3105 8 7 1.2165 4.6728 0.3349 9 6 2.0544 3.6727 0.2262 10 8 3.4044 3.8186 0.2074 11 6 2.1975 -1.2687 -0.0006 12 6 1.7316 -2.1839 -1.1675 13 6 2.0385 -3.6012 -0.6398 14 7 2.0999 -3.5172 0.8267 15 6 2.3666 -4.5409 1.6617 16 8 2.4966 -4.3359 2.8524 17 6 2.5014 -5.9158 1.1281 18 6 2.5032 -6.1314 -0.2507 19 6 2.6293 -7.4124 -0.7465 20 6 2.7549 -8.4858 0.1292 21 6 2.7535 -8.2744 1.5074 22 6 2.6322 -6.9936 2.0042 23 6 2.9043 -9.6119 2.1815 24 8 2.9973 -10.6331 1.1899 25 8 2.9661 -10.7031 -1.3454 26 6 1.8217 -2.1275 1.2326 27 1 -0.3633 0.1050 1.0222 28 1 -0.3634 0.8327 -0.6021 29 1 -0.3633 -0.9379 -0.4201 30 1 3.2730 -1.0970 -0.0440 31 1 2.3039 -1.9768 -2.0718 32 1 0.6641 -2.0638 -1.3525 33 1 2.9962 -3.9435 -1.0319 34 1 1.2482 -4.2898 -0.9389 35 1 2.4058 -5.2964 -0.9287 36 1 2.6315 -7.5817 -1.8132 37 1 2.6348 -6.8255 3.0711 38 1 3.8085 -9.6127 2.7902 39 1 2.0383 -9.7992 2.8163 40 1 3.0685 -11.6620 -1.2734 41 1 0.7652 -2.0062 1.4715 42 1 2.4375 -1.8519 2.0887 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300032285655.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:58:14 Heat of formation + Delta-G solvation = 70.853639 kcal Electronic energy + Delta-G solvation = -33118.474853 eV Core-core repulsion = 28234.183586 eV Total energy + Delta-G solvation = -4884.291267 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 1.84 seconds Orbital eigenvalues (eV) -42.21456 -41.50723 -40.38196 -39.52770 -38.52740 -36.57026 -36.11272 -34.65936 -33.22405 -32.95224 -32.78529 -32.22036 -31.64057 -30.00821 -28.05311 -27.23571 -26.75774 -25.73268 -23.87288 -23.23070 -22.72337 -21.23219 -21.07783 -20.21098 -19.71379 -18.56022 -18.13006 -17.59689 -17.38283 -16.98430 -16.83233 -16.57010 -16.24918 -16.03065 -15.80549 -15.68301 -15.43197 -15.37080 -15.16188 -15.06258 -14.78169 -14.54678 -14.48777 -14.15890 -13.96044 -13.91258 -13.81641 -13.64813 -13.05414 -13.02376 -12.63454 -12.46735 -12.11813 -12.05218 -11.69525 -11.66110 -11.45904 -11.08765 -11.02397 -10.96394 -10.91772 -10.54126 -10.22769 -10.06676 -9.98418 -9.86628 -9.64506 -8.54632 -6.96989 -3.08268 -1.09504 -0.49255 -0.41600 0.79309 1.20236 1.29237 1.41653 1.55731 2.04972 2.12646 2.47654 2.74389 2.82713 2.94023 3.20415 3.38150 3.42002 3.51842 3.75562 3.87157 3.92971 4.04057 4.10022 4.15318 4.21556 4.33909 4.37495 4.41965 4.42543 4.46266 4.54778 4.61979 4.64035 4.65285 4.76581 4.79162 4.81035 4.94363 4.98462 5.09987 5.27231 5.34631 5.66221 6.10438 6.18227 6.25673 6.39848 6.76048 7.10993 7.16966 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.024857 B = 0.001747 C = 0.001730 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1126.166467 B =16022.961572 C =16176.523146 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.077 3.923 2 N -0.588 5.588 3 C 0.600 3.400 4 O -0.555 6.555 5 C -0.083 4.083 6 N -0.450 5.450 7 S 0.497 5.503 8 N -0.644 5.644 9 C 0.355 3.645 10 O -0.735 6.735 11 C 0.121 3.879 12 C -0.134 4.134 13 C 0.072 3.928 14 N -0.602 5.602 15 C 0.576 3.424 16 O -0.563 6.563 17 C -0.102 4.102 18 C -0.055 4.055 19 C -0.098 4.098 20 C 0.287 3.713 21 C -0.077 4.077 22 C -0.024 4.024 23 C 0.077 3.923 24 O -0.517 6.517 25 O -0.656 6.656 26 C 0.104 3.896 27 H 0.054 0.946 28 H 0.087 0.913 29 H 0.111 0.889 30 H 0.089 0.911 31 H 0.105 0.895 32 H 0.111 0.889 33 H 0.118 0.882 34 H 0.135 0.865 35 H 0.237 0.763 36 H 0.210 0.790 37 H 0.184 0.816 38 H 0.085 0.915 39 H 0.089 0.911 40 H 0.351 0.649 41 H 0.094 0.906 42 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.792 -22.382 -3.578 25.104 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 C -0.065 4.065 2 N -0.322 5.322 3 C 0.385 3.615 4 O -0.431 6.431 5 C -0.271 4.271 6 N -0.300 5.300 7 S 0.537 5.463 8 N -0.518 5.518 9 C 0.139 3.861 10 O -0.647 6.647 11 C 0.017 3.983 12 C -0.172 4.172 13 C -0.048 4.048 14 N -0.334 5.334 15 C 0.365 3.635 16 O -0.443 6.443 17 C -0.105 4.105 18 C -0.071 4.071 19 C -0.115 4.115 20 C 0.276 3.724 21 C -0.077 4.077 22 C -0.043 4.043 23 C -0.004 4.004 24 O -0.462 6.462 25 O -0.489 6.489 26 C -0.020 4.020 27 H 0.072 0.928 28 H 0.105 0.895 29 H 0.130 0.870 30 H 0.107 0.893 31 H 0.123 0.877 32 H 0.129 0.871 33 H 0.135 0.865 34 H 0.153 0.847 35 H 0.252 0.748 36 H 0.226 0.774 37 H 0.201 0.799 38 H 0.102 0.898 39 H 0.106 0.894 40 H 0.187 0.813 41 H 0.112 0.888 42 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges -11.324 -20.806 -3.033 23.881 hybrid contribution 2.026 -1.678 0.303 2.648 sum -9.298 -22.483 -2.730 24.483 Atomic orbital electron populations 1.22306 0.76427 1.04726 1.03034 1.47429 1.08557 1.03318 1.72859 1.17091 0.85598 0.82554 0.76298 1.90771 1.15204 1.86626 1.50533 1.22501 0.88691 0.97942 1.18010 1.72606 1.15290 1.25906 1.16172 1.81121 1.15735 0.90451 1.58977 1.77087 1.01802 1.28885 1.43977 1.21183 0.92613 0.86704 0.85631 1.93850 1.06176 1.91750 1.72948 1.22278 0.97729 0.82174 0.96167 1.23190 1.05005 0.91475 0.97523 1.23113 1.05307 0.98802 0.77611 1.48166 1.68503 1.08014 1.08706 1.17790 0.76846 0.83797 0.85027 1.90858 1.51772 1.84660 1.16969 1.20051 1.03057 0.92729 0.94691 1.23399 0.94675 0.93918 0.95090 1.22177 0.99068 0.84943 1.05276 1.30687 1.07291 0.46670 0.87714 1.22633 1.00895 0.96618 0.87579 1.21091 0.94293 0.85863 1.03037 1.20903 1.02547 0.84263 0.92667 1.95001 1.96775 1.28883 1.25557 1.93408 1.99141 1.25745 1.30621 1.22437 1.02275 0.80086 0.97240 0.92778 0.89484 0.87041 0.89266 0.87687 0.87120 0.86496 0.84735 0.74798 0.77367 0.79858 0.89769 0.89350 0.81257 0.88795 0.92386 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 C 0.08 1.65 8.11 127.77 1.04 2.69 16 2 N -0.59 -17.34 2.91 -818.04 -2.38 -19.73 16 3 C 0.60 27.29 7.65 86.69 0.66 27.95 16 4 O -0.56 -30.50 15.13 13.39 0.20 -30.30 16 5 C -0.08 -4.15 6.53 41.98 0.27 -3.88 16 6 N -0.45 -17.69 7.49 -77.90 -0.58 -18.27 16 7 S 0.50 19.30 24.20 -56.49 -1.37 17.94 16 8 N -0.64 -35.85 12.18 -177.22 -2.16 -38.01 16 9 C 0.35 21.98 8.18 85.12 0.70 22.67 16 10 O -0.73 -55.04 17.65 -73.87 -1.30 -56.34 16 11 C 0.12 2.58 3.47 46.48 0.16 2.74 16 12 C -0.13 -1.09 6.48 31.88 0.21 -0.88 16 13 C 0.07 0.15 4.87 86.73 0.42 0.57 16 14 N -0.60 -7.04 3.33 -829.83 -2.76 -9.80 16 15 C 0.58 8.37 7.81 86.86 0.68 9.05 16 16 O -0.56 -13.58 16.58 -3.78 -0.06 -13.64 16 17 C -0.10 -0.76 5.88 -20.03 -0.12 -0.88 16 18 C -0.05 -0.03 8.61 22.51 0.19 0.16 16 19 C -0.10 -0.33 10.08 22.40 0.23 -0.10 16 20 C 0.29 3.81 10.27 22.76 0.23 4.04 16 21 C -0.08 -0.91 6.30 -19.71 -0.12 -1.03 16 22 C -0.02 -0.21 9.58 22.50 0.22 0.00 16 23 C 0.08 1.34 7.74 71.19 0.55 1.89 16 24 O -0.52 -15.09 15.05 -128.57 -1.94 -17.02 16 25 O -0.66 -19.66 18.54 -128.57 -2.38 -22.04 16 26 C 0.10 1.93 6.52 86.85 0.57 2.49 16 27 H 0.05 1.18 8.14 -2.39 -0.02 1.16 16 28 H 0.09 2.22 5.57 -2.39 -0.01 2.21 16 29 H 0.11 1.23 6.07 -2.38 -0.01 1.22 16 30 H 0.09 2.50 7.02 -2.39 -0.02 2.49 16 31 H 0.10 0.78 8.14 -2.38 -0.02 0.76 16 32 H 0.11 0.52 6.10 -2.39 -0.01 0.51 16 33 H 0.12 -0.32 6.74 -2.39 -0.02 -0.34 16 34 H 0.14 -0.82 6.73 -2.38 -0.02 -0.83 16 35 H 0.24 -1.44 2.72 -8.62 -0.02 -1.47 16 36 H 0.21 -0.35 8.06 -2.91 -0.02 -0.37 16 37 H 0.18 1.49 7.65 -2.91 -0.02 1.47 16 38 H 0.08 1.24 8.14 -2.39 -0.02 1.22 16 39 H 0.09 1.24 8.14 -2.39 -0.02 1.22 16 40 H 0.35 9.13 9.30 -74.05 -0.69 8.44 16 41 H 0.09 1.53 7.26 -2.39 -0.02 1.51 16 42 H 0.06 1.48 7.98 -2.39 -0.02 1.46 16 Total: -1.00 -109.26 364.91 -9.82 -119.08 By element: Atomic # 1 Polarization: 21.61 SS G_CDS: -0.96 Total: 20.64 kcal Atomic # 6 Polarization: 61.61 SS G_CDS: 5.88 Total: 67.49 kcal Atomic # 7 Polarization: -77.92 SS G_CDS: -7.89 Total: -85.81 kcal Atomic # 8 Polarization: -133.86 SS G_CDS: -5.48 Total: -139.34 kcal Atomic # 16 Polarization: 19.30 SS G_CDS: -1.37 Total: 17.94 kcal Total: -109.26 -9.82 -119.08 kcal The number of atoms in the molecule is 42 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. REAL300032285655.mol2 43 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 189.931 kcal (2) G-P(sol) polarization free energy of solvation -109.262 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 80.669 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.815 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.077 kcal (6) G-S(sol) free energy of system = (1) + (5) 70.854 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.84 seconds