Wall clock time and date at job start Wed Jan 15 2020 12:47:11 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 C 1.52997 * 1 3 3 C 1.52997 * 109.47213 * 2 1 4 4 N 1.46495 * 109.47595 * 174.99604 * 3 2 1 5 5 C 1.34774 * 120.00244 * 179.97438 * 4 3 2 6 6 O 1.21275 * 120.00248 * 0.02562 * 5 4 3 7 7 C 1.50706 * 119.99968 * 180.02562 * 5 4 3 8 8 C 1.52995 * 109.46974 * 180.02562 * 7 5 4 9 9 O 1.42662 * 109.50134 * 294.89284 * 8 7 5 10 Xx 1.42104 * 108.78427 * 240.01525 * 9 8 7 11 10 O 1.42005 * 126.48073 * 180.02562 * 10 9 8 12 11 C 1.57029 * 107.04392 * 0.02562 * 10 9 8 13 12 C 1.39094 * 132.97429 * 180.02562 * 12 10 9 14 13 C 1.38062 * 119.71201 * 180.25549 * 13 12 10 15 14 C 1.38405 * 120.05404 * 359.52830 * 14 13 12 16 15 C 1.38364 * 120.37999 * 0.45429 * 15 14 13 17 16 C 1.37975 * 120.07587 * 359.78214 * 16 15 14 18 17 N 1.46506 * 109.46996 * 119.99600 * 2 1 3 19 18 C 1.34775 * 119.99685 * 85.00169 * 18 2 1 20 19 O 1.21584 * 120.00389 * 359.97438 * 19 18 2 21 20 C 1.47512 * 119.99464 * 180.02562 * 19 18 2 22 21 N 1.31171 * 122.58339 * 359.70126 * 21 19 18 23 22 S 1.56199 * 108.93708 * 179.89131 * 22 21 19 24 23 N 1.69337 * 97.39779 * 0.33393 * 23 22 21 25 24 C 1.30922 * 106.29921 * 359.80613 * 24 23 22 26 25 O 1.35797 * 123.73799 * 179.97438 * 25 24 23 27 26 H 1.08996 * 109.47359 * 300.00127 * 1 2 3 28 27 H 1.09003 * 109.47047 * 60.00442 * 1 2 3 29 28 H 1.08998 * 109.47240 * 180.02562 * 1 2 3 30 29 H 1.08996 * 109.47359 * 239.99873 * 2 1 3 31 30 H 1.09005 * 109.47257 * 54.99538 * 3 2 1 32 31 H 1.09002 * 109.46916 * 294.99818 * 3 2 1 33 32 H 0.97000 * 119.99518 * 359.97438 * 4 3 2 34 33 H 1.09000 * 109.46992 * 59.99852 * 7 5 4 35 34 H 1.09002 * 109.47209 * 300.00490 * 7 5 4 36 35 H 1.08998 * 109.50004 * 54.92721 * 8 7 5 37 36 H 0.96698 * 113.99655 * 359.97438 * 11 10 9 38 37 H 1.08002 * 120.14129 * 359.97135 * 13 12 10 39 38 H 1.07996 * 119.97586 * 179.72293 * 14 13 12 40 39 H 1.08003 * 119.80641 * 180.21717 * 15 14 13 41 40 H 1.08001 * 119.96036 * 179.76500 * 16 15 14 42 41 H 0.96998 * 119.99661 * 265.00384 * 18 2 1 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 7 3.5000 1.4443 0.1205 5 6 4.1730 2.6118 0.1414 6 8 3.5699 3.6609 0.0610 7 6 5.6750 2.6136 0.2648 8 6 6.1849 4.0561 0.2649 9 8 5.9118 4.6579 -0.9994 10 8 7.3038 5.6953 -2.8491 11 6 8.2836 4.6616 -0.5897 12 6 9.6670 4.8011 -0.6269 13 6 10.4299 4.3393 0.4271 14 6 9.8181 3.7494 1.5194 15 6 8.4421 3.6095 1.5598 16 6 7.6699 4.0628 0.5101 17 7 2.0183 -0.6906 1.1963 18 6 2.1470 -2.0321 1.1945 19 8 1.8574 -2.6694 0.2003 20 6 2.6381 -2.7275 2.3992 21 7 2.9693 -2.0903 3.4969 22 16 3.4401 -3.1294 4.5638 23 7 3.2404 -4.5194 3.6174 24 6 2.7920 -4.1122 2.4567 25 8 2.5085 -4.9461 1.4230 26 1 -0.3634 0.5138 0.8899 27 1 -0.3633 0.5138 -0.8901 28 1 -0.3633 -1.0276 0.0005 29 1 1.8933 -0.5138 -0.8899 30 1 1.6053 1.9816 0.8418 31 1 1.7516 1.9298 -0.9314 32 1 3.9823 0.6052 0.1852 33 1 6.1093 2.0744 -0.5770 34 1 5.9637 2.1264 1.1962 35 1 5.6828 4.6194 1.0514 36 1 6.4742 5.8556 -3.3194 37 1 10.1427 5.2644 -1.4787 38 1 11.5047 4.4414 0.4006 39 1 10.4185 3.3927 2.3433 40 1 7.9721 3.1446 2.4139 41 1 2.2489 -0.1822 1.9895 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300031975098.mol2 42 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 12:47:11 Heat of formation + Delta-G solvation = 7.498981 kcal Electronic energy + Delta-G solvation = -31282.552925 eV Core-core repulsion = 26523.740534 eV Total energy + Delta-G solvation = -4758.812391 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 12.48 seconds Orbital eigenvalues (eV) -41.49124 -41.18202 -40.55800 -39.54404 -37.53645 -36.69615 -35.07551 -34.53089 -32.80886 -32.65277 -32.52150 -31.85377 -31.78617 -30.94046 -27.51087 -27.22609 -25.26890 -23.60564 -23.27595 -22.17054 -21.78099 -21.19586 -20.84703 -19.54273 -18.74779 -18.25996 -17.58996 -17.28444 -17.23392 -17.01358 -16.60254 -16.29776 -15.96805 -15.66325 -15.56810 -15.35502 -15.18423 -15.12978 -14.86963 -14.59873 -14.38448 -14.03746 -13.98167 -13.73288 -13.66320 -13.52597 -13.42997 -12.97719 -12.82773 -12.55623 -12.44683 -12.34236 -12.09718 -11.30705 -11.15452 -11.06052 -11.01493 -10.97377 -10.66884 -10.55028 -10.32386 -10.21933 -10.17175 -9.84907 -9.81936 -8.54133 -6.84048 -2.85650 -0.56752 -0.40013 -0.30538 0.78945 1.34781 1.59138 1.60398 1.97815 2.10062 2.21978 2.52425 2.81738 2.89738 3.38591 3.51586 3.64661 3.73996 3.83187 3.88556 3.92340 3.99916 4.07795 4.11704 4.23145 4.25610 4.35851 4.52172 4.54298 4.65567 4.67274 4.69683 4.73490 4.75186 4.91735 4.95120 5.02013 5.18042 5.29775 5.35216 5.41469 5.44726 6.21636 6.42372 6.48366 6.57391 7.13144 7.17450 7.24859 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.010197 B = 0.002428 C = 0.002089 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2745.380624 B =11529.307581 C =13401.350892 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C 0.136 3.864 3 C 0.124 3.876 4 N -0.724 5.724 5 C 0.515 3.485 6 O -0.574 6.574 7 C -0.156 4.156 8 C 0.117 3.883 9 O -0.456 6.456 10 O -0.779 6.779 11 C 0.260 3.740 12 C -0.120 4.120 13 C -0.046 4.046 14 C -0.071 4.071 15 C -0.064 4.064 16 C -0.078 4.078 17 N -0.699 5.699 18 C 0.607 3.393 19 O -0.551 6.551 20 C -0.083 4.083 21 N -0.468 5.468 22 S 0.517 5.483 23 N -0.644 5.644 24 C 0.355 3.645 25 O -0.732 6.732 26 H 0.075 0.925 27 H 0.091 0.909 28 H 0.041 0.959 29 H 0.080 0.920 30 H 0.083 0.917 31 H 0.084 0.916 32 H 0.409 0.591 33 H 0.102 0.898 34 H 0.146 0.854 35 H 0.110 0.890 36 H 0.325 0.675 37 H 0.179 0.821 38 H 0.216 0.784 39 H 0.210 0.790 40 H 0.205 0.795 41 H 0.414 0.586 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.809 20.960 8.609 30.097 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 -0.216 4.216 2 C 0.031 3.969 3 C 0.000 4.000 4 N -0.377 5.377 5 C 0.302 3.698 6 O -0.454 6.454 7 C -0.196 4.196 8 C 0.053 3.947 9 O -0.402 6.402 10 O -0.607 6.607 11 C 0.252 3.748 12 C -0.137 4.137 13 C -0.063 4.063 14 C -0.087 4.087 15 C -0.081 4.081 16 C -0.079 4.079 17 N -0.354 5.354 18 C 0.389 3.611 19 O -0.427 6.427 20 C -0.272 4.272 21 N -0.318 5.318 22 S 0.556 5.444 23 N -0.518 5.518 24 C 0.139 3.861 25 O -0.645 6.645 26 H 0.094 0.906 27 H 0.110 0.890 28 H 0.060 0.940 29 H 0.098 0.902 30 H 0.102 0.898 31 H 0.102 0.898 32 H 0.245 0.755 33 H 0.120 0.880 34 H 0.164 0.836 35 H 0.127 0.873 36 H 0.158 0.842 37 H 0.196 0.804 38 H 0.233 0.767 39 H 0.227 0.773 40 H 0.222 0.778 41 H 0.252 0.748 Dipole moment (debyes) X Y Z Total from point charges 20.257 21.051 9.384 30.685 hybrid contribution -2.041 -0.108 -2.856 3.512 sum 18.216 20.943 6.528 28.514 Atomic orbital electron populations 1.22082 0.93143 1.02150 1.04197 1.21248 0.95863 0.91395 0.88356 1.21588 0.80239 0.94441 1.03766 1.45998 1.07802 1.09027 1.74877 1.20928 0.90920 0.82952 0.74965 1.90717 1.71256 1.32737 1.50644 1.22357 0.90989 0.99009 1.07197 1.20407 0.88528 0.93809 0.91934 1.95142 1.36091 1.81380 1.27607 1.93389 1.28789 1.87336 1.51228 1.30180 0.77873 1.02140 0.64566 1.22300 0.86353 1.01748 1.03292 1.22054 1.01976 0.94534 0.87703 1.22332 0.93423 0.93555 0.99436 1.21728 0.93851 0.97070 0.95435 1.22407 0.95077 0.99536 0.90898 1.45713 1.67413 1.04794 1.17462 1.16916 0.77068 0.82397 0.84734 1.90793 1.50533 1.66961 1.34378 1.22512 1.15528 0.93496 0.95645 1.71946 1.14976 1.38513 1.06331 1.80966 1.54046 0.87183 1.22165 1.77082 1.40728 1.23394 1.10584 1.21171 0.85826 0.90104 0.89026 1.93858 1.70987 1.61075 1.38547 0.90605 0.89034 0.94028 0.90230 0.89833 0.89773 0.75493 0.88015 0.83599 0.87334 0.84213 0.80410 0.76722 0.77290 0.77783 0.74840 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 155. 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 -0.16 -3.98 9.48 71.98 0.68 -3.30 16 2 C 0.14 3.73 2.73 44.99 0.12 3.85 16 3 C 0.12 2.92 5.23 86.38 0.45 3.37 16 4 N -0.72 -17.01 5.39 -463.07 -2.49 -19.50 16 5 C 0.51 13.63 7.71 87.66 0.68 14.31 16 6 O -0.57 -20.40 15.42 10.70 0.17 -20.24 16 7 C -0.16 -2.89 5.39 29.85 0.16 -2.73 16 8 C 0.12 2.61 3.12 29.79 0.09 2.70 16 9 O -0.46 -17.00 13.93 -121.96 -1.70 -18.70 16 10 O -0.78 -34.09 18.54 -128.58 -2.38 -36.47 16 11 C 0.26 4.53 10.28 22.77 0.23 4.77 16 12 C -0.12 -0.74 10.09 22.43 0.23 -0.51 16 13 C -0.05 0.21 10.04 22.27 0.22 0.44 16 14 C -0.07 0.46 10.04 22.34 0.22 0.69 16 15 C -0.06 0.05 10.04 22.24 0.22 0.27 16 16 C -0.08 -0.91 5.56 -19.69 -0.11 -1.02 16 17 N -0.70 -22.56 4.51 -445.74 -2.01 -24.57 16 18 C 0.61 28.05 7.77 86.69 0.67 28.72 16 19 O -0.55 -30.75 15.38 13.51 0.21 -30.54 16 20 C -0.08 -4.16 6.69 41.98 0.28 -3.87 16 21 N -0.47 -18.78 10.83 -77.89 -0.84 -19.62 16 22 S 0.52 19.91 24.20 -56.49 -1.37 18.54 16 23 N -0.64 -35.46 12.18 -177.23 -2.16 -37.62 16 24 C 0.35 21.88 8.19 85.12 0.70 22.58 16 25 O -0.73 -54.62 17.64 -73.79 -1.30 -55.92 16 26 H 0.07 1.67 8.14 -2.39 -0.02 1.65 16 27 H 0.09 1.87 8.14 -2.39 -0.02 1.85 16 28 H 0.04 1.31 8.14 -2.39 -0.02 1.29 16 29 H 0.08 2.50 7.58 -2.39 -0.02 2.48 16 30 H 0.08 1.86 8.14 -2.38 -0.02 1.84 16 31 H 0.08 2.02 8.14 -2.39 -0.02 2.00 16 32 H 0.41 8.93 8.14 -92.71 -0.75 8.17 16 33 H 0.10 1.92 8.14 -2.39 -0.02 1.90 16 34 H 0.15 1.26 8.14 -2.39 -0.02 1.24 16 35 H 0.11 2.42 7.95 -2.39 -0.02 2.40 16 36 H 0.33 13.72 9.30 -74.06 -0.69 13.03 16 37 H 0.18 0.98 8.06 -2.91 -0.02 0.96 16 38 H 0.22 -2.79 8.06 -2.91 -0.02 -2.81 16 39 H 0.21 -3.07 8.06 -2.91 -0.02 -3.10 16 40 H 0.21 -1.43 8.06 -2.91 -0.02 -1.45 16 41 H 0.41 11.59 8.09 -92.71 -0.75 10.84 16 Total: -1.00 -120.61 380.68 -11.49 -132.10 By element: Atomic # 1 Polarization: 44.76 SS G_CDS: -2.46 Total: 42.30 kcal Atomic # 6 Polarization: 65.40 SS G_CDS: 4.86 Total: 70.26 kcal Atomic # 7 Polarization: -93.81 SS G_CDS: -7.51 Total: -101.32 kcal Atomic # 8 Polarization: -156.87 SS G_CDS: -5.01 Total: -161.88 kcal Atomic # 16 Polarization: 19.91 SS G_CDS: -1.37 Total: 18.54 kcal Total: -120.61 -11.49 -132.10 kcal The number of atoms in the molecule is 41 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. REAL300031975098.mol2 42 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 139.597 kcal (2) G-P(sol) polarization free energy of solvation -120.611 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 18.985 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.486 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.098 kcal (6) G-S(sol) free energy of system = (1) + (5) 7.499 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.48 seconds