Wall clock time and date at job start Mon Jan 13 2020 20:29:03 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09005 * 110.43201 * 270.70229 * 4 2 1 6 6 C 1.54886 * 110.48889 * 33.23681 * 4 2 1 7 7 C 1.54888 * 102.75186 * 156.62097 * 6 4 2 8 8 C 1.54264 * 104.19622 * 322.06534 * 7 6 4 9 9 C 1.54079 * 106.62235 * 23.71295 * 8 7 6 10 10 H 1.09001 * 110.03317 * 119.28719 * 9 8 7 11 11 N 1.46497 * 110.03402 * 240.66722 * 9 8 7 12 12 S 1.65599 * 120.00176 * 263.54675 * 11 9 8 13 13 O 1.42102 * 106.40137 * 178.54238 * 12 11 9 14 14 O 1.42097 * 106.40699 * 311.46077 * 12 11 9 15 15 C 1.76202 * 107.21863 * 65.00272 * 12 11 9 16 16 C 1.38217 * 119.99985 * 270.27601 * 15 12 11 17 17 C 1.38255 * 120.00069 * 179.97438 * 16 15 12 18 18 C 1.38215 * 119.99768 * 359.97438 * 17 16 15 19 19 C 1.38248 * 120.00087 * 359.97438 * 18 17 16 20 Xx 1.81010 * 119.99796 * 179.97438 * 19 18 17 21 20 F 9.96470 * 123.01786 * 260.32721 * 2 1 3 22 21 F 1.61002 * 89.99703 * 314.99551 * 20 19 18 23 22 F 1.61002 * 89.99941 * 134.99526 * 20 19 18 24 23 F 1.61002 * 89.99931 * 44.99540 * 20 19 18 25 24 F 1.61001 * 89.99714 * 224.99537 * 20 19 18 26 25 C 1.38207 * 120.00255 * 359.80856 * 19 18 17 27 26 H 1.08993 * 110.76048 * 274.94441 * 6 4 2 28 27 H 1.09006 * 110.75398 * 38.30826 * 6 4 2 29 28 H 1.09002 * 110.48319 * 80.74165 * 7 6 4 30 29 H 1.08997 * 110.48953 * 203.37987 * 7 6 4 31 30 H 1.08995 * 110.03151 * 142.89616 * 8 7 6 32 31 H 1.09006 * 110.02884 * 264.31889 * 8 7 6 33 32 H 0.96999 * 119.99758 * 83.55049 * 11 9 8 34 33 H 1.08000 * 119.99399 * 359.97438 * 16 15 12 35 34 H 1.07997 * 119.99752 * 179.97438 * 17 16 15 36 35 H 1.07998 * 119.99565 * 179.97438 * 18 17 16 37 36 H 1.08008 * 120.00268 * 180.02562 * 26 19 18 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 -1.3050 0.0061 5 1 2.1523 -1.6359 1.0291 6 6 1.1930 -2.3850 -0.7840 7 6 2.3066 -3.3821 -1.1902 8 6 3.5165 -2.4839 -1.5206 9 6 3.3059 -1.1623 -0.7569 10 1 4.1255 -1.0010 -0.0567 11 7 3.2254 -0.0447 -1.7007 12 16 4.5712 0.8641 -2.0245 13 8 4.1796 1.8316 -2.9889 14 8 5.1372 1.2056 -0.7667 15 6 5.7340 -0.1919 -2.8231 16 6 6.6449 -0.9102 -2.0716 17 6 7.5569 -1.7392 -2.6981 18 6 7.5573 -1.8500 -4.0758 19 6 6.6455 -1.1323 -4.8273 20 9 6.6490 -1.4039 -8.2366 21 9 8.2514 -1.1470 -6.6410 22 9 5.0419 -1.4067 -6.6222 23 9 6.7769 -2.8765 -6.5034 24 9 6.5165 0.3227 -6.7598 25 6 5.7309 -0.3070 -4.2008 26 1 0.4532 -2.8704 -0.1477 27 1 0.7210 -1.9527 -1.6663 28 1 2.5420 -4.0495 -0.3612 29 1 2.0050 -3.9540 -2.0677 30 1 4.4380 -2.9621 -1.1888 31 1 3.5590 -2.2944 -2.5932 32 1 2.3837 0.1629 -2.1358 33 1 6.6441 -0.8239 -0.9951 34 1 8.2688 -2.3002 -2.1110 35 1 8.2700 -2.4972 -4.5652 36 1 5.0183 0.2534 -4.7879 RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008281755.mol2 37 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 20:29:03 Heat of formation + Delta-G solvation = 204.574977 kcal Electronic energy + Delta-G solvation = -34598.520202 eV Core-core repulsion = 28798.956297 eV Total energy + Delta-G solvation = -5799.563906 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 11.64 seconds Orbital eigenvalues (eV) -44.34240 -41.60351 -40.62575 -40.28494 -40.11797 -40.06592 -40.00283 -39.97398 -39.37266 -38.64519 -37.28901 -35.11582 -32.72674 -31.88923 -31.54096 -29.05811 -24.71209 -24.51020 -23.56263 -22.20944 -22.07788 -21.37229 -19.75381 -19.60111 -19.15756 -18.95542 -18.52033 -17.35085 -17.19576 -16.83264 -16.53378 -15.88717 -15.57002 -15.23529 -14.72174 -14.52159 -14.44807 -14.02840 -13.93070 -13.83066 -13.67299 -13.50961 -13.35797 -13.25159 -12.99977 -12.94724 -12.38354 -12.22395 -12.09486 -12.04732 -11.74544 -11.27940 -11.16142 -10.98801 -10.95926 -10.68148 -10.66903 -10.43639 -10.28951 -10.04093 -9.98196 -9.68435 -9.60553 -9.24830 -8.62866 -8.51945 -5.91251 -2.79398 -1.17926 -0.91571 -0.67477 -0.58974 0.00217 0.39732 1.44581 1.77356 2.11520 2.32954 2.39292 2.92888 3.19083 3.25609 3.45314 3.49422 3.51967 3.66719 3.75084 3.78197 3.84634 3.96943 4.00839 4.06990 4.17817 4.20184 4.52885 4.62553 4.63472 4.76662 4.94068 5.15582 5.22542 5.28355 5.34294 5.42279 5.50440 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014490 B = 0.003866 C = 0.003693 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1931.852851 B = 7240.972851 C = 7579.981521 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.162 6.162 2 C 0.528 3.472 3 O -0.140 6.140 4 C 0.095 3.905 5 H 0.325 0.675 6 C -0.147 4.147 7 C -0.108 4.108 8 C -0.172 4.172 9 C 0.099 3.901 10 H 0.213 0.787 11 N -1.092 6.092 12 S 2.738 3.262 13 O -0.984 6.984 14 O -0.905 6.905 15 C -0.657 4.657 16 C -0.018 4.018 17 C -0.070 4.070 18 C -0.108 4.108 19 C 0.396 3.604 20 F -0.286 7.286 21 F -0.594 7.594 22 F -0.593 7.593 23 F -0.584 7.584 24 F -0.602 7.602 25 C -0.061 4.061 26 H 0.183 0.817 27 H 0.122 0.878 28 H 0.144 0.856 29 H 0.084 0.916 30 H 0.139 0.861 31 H 0.062 0.938 32 H 0.435 0.565 33 H 0.252 0.748 34 H 0.228 0.772 35 H 0.120 0.880 36 H 0.120 0.880 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -31.376 -4.364 62.353 69.938 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 -0.060 6.060 2 C 0.335 3.665 3 O -0.038 6.038 4 C 0.074 3.926 5 H 0.339 0.661 6 C -0.183 4.183 7 C -0.145 4.145 8 C -0.210 4.210 9 C -0.007 4.007 10 H 0.229 0.771 11 N -0.859 5.859 12 S 2.822 3.178 13 O -0.974 6.974 14 O -0.894 6.894 15 C -0.738 4.738 16 C -0.035 4.035 17 C -0.087 4.087 18 C -0.127 4.127 19 C 0.385 3.615 20 F -0.286 7.286 21 F -0.592 7.592 22 F -0.591 7.591 23 F -0.582 7.582 24 F -0.598 7.598 25 C -0.080 4.080 26 H 0.200 0.800 27 H 0.139 0.861 28 H 0.162 0.838 29 H 0.103 0.897 30 H 0.157 0.843 31 H 0.080 0.920 32 H 0.273 0.727 33 H 0.268 0.732 34 H 0.244 0.756 35 H 0.138 0.862 36 H 0.138 0.862 Dipole moment (debyes) X Y Z Total from point charges -31.353 -3.031 62.579 70.060 hybrid contribution 0.182 -0.111 -4.633 4.638 sum -31.172 -3.142 57.946 65.873 Atomic orbital electron populations 1.91568 1.06212 1.43934 1.64278 1.23443 0.87437 0.84253 0.71392 1.91591 1.54136 0.91701 1.66413 1.29576 0.85968 0.62032 1.15042 0.66063 1.24365 1.00752 0.89681 1.03533 1.22711 0.90359 0.95606 1.05843 1.23363 1.03879 0.92534 1.01271 1.23786 0.97517 0.87446 0.91993 0.77057 1.56376 1.28039 1.44247 1.57282 1.01195 0.72381 0.71484 0.72778 1.93665 1.82003 1.57871 1.63831 1.93638 1.77312 1.79571 1.38919 1.31502 1.22828 1.22450 0.97007 1.21999 0.89007 0.88975 1.03537 1.22034 1.01005 0.99965 0.85722 1.22227 0.96741 0.98310 0.95415 1.25155 0.97229 0.97467 0.41605 1.99917 1.99906 1.90840 1.37958 1.99893 1.72977 1.95204 1.91121 1.99894 1.80389 1.89341 1.89500 1.99874 1.99226 1.75767 1.83305 1.99884 1.99593 1.67124 1.93186 1.20936 0.97843 0.95338 0.93879 0.79973 0.86065 0.83807 0.89703 0.84260 0.91960 0.72653 0.73195 0.75582 0.86195 0.86207 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 257. 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 -0.16 3.39 17.38 19.05 0.33 3.72 16 2 C 0.53 -12.60 6.43 71.23 0.46 -12.14 16 3 O -0.14 2.21 15.81 19.04 0.30 2.51 16 4 C 0.09 -2.98 3.33 -10.47 -0.03 -3.02 16 5 H 0.33 -15.56 8.14 -2.38 -0.02 -15.58 16 6 C -0.15 4.04 5.87 31.88 0.19 4.23 16 7 C -0.11 2.06 6.83 31.67 0.22 2.27 16 8 C -0.17 1.84 6.60 31.39 0.21 2.05 16 9 C 0.10 -1.80 3.29 45.79 0.15 -1.65 16 10 H 0.21 -5.77 7.54 -2.39 -0.02 -5.79 16 11 N -1.09 3.24 3.55 -166.09 -0.59 2.65 16 12 S 2.74 41.75 5.72 -56.49 -0.32 41.43 16 13 O -0.98 -30.77 17.28 -128.00 -2.21 -32.99 16 14 O -0.91 -7.81 16.65 -128.00 -2.13 -9.94 16 15 C -0.66 -19.52 5.95 22.27 0.13 -19.39 16 16 C -0.02 -0.31 9.52 22.27 0.21 -0.10 16 17 C -0.07 -1.95 10.05 22.27 0.22 -1.72 16 18 C -0.11 -6.22 8.62 22.27 0.19 -6.03 16 19 C 0.40 29.97 4.82 22.26 0.11 30.07 16 20 F -0.29 -34.76 16.66 44.97 0.75 -34.01 16 21 F -0.59 -67.23 15.31 44.97 0.69 -66.54 16 22 F -0.59 -64.56 15.31 44.97 0.69 -63.87 16 23 F -0.58 -64.07 15.32 44.97 0.69 -63.38 16 24 F -0.60 -68.57 15.31 44.97 0.69 -67.88 16 25 C -0.06 -3.51 8.10 22.27 0.18 -3.33 16 26 H 0.18 -6.34 8.14 -2.39 -0.02 -6.36 16 27 H 0.12 -2.81 8.05 -2.38 -0.02 -2.83 16 28 H 0.14 -3.78 8.14 -2.39 -0.02 -3.80 16 29 H 0.08 -0.88 8.14 -2.39 -0.02 -0.90 16 30 H 0.14 -1.88 8.14 -2.39 -0.02 -1.90 16 31 H 0.06 0.26 7.92 -2.38 -0.02 0.24 16 32 H 0.43 -2.67 7.73 -96.75 -0.75 -3.41 16 33 H 0.25 -0.66 7.62 -2.91 -0.02 -0.68 16 34 H 0.23 2.90 8.06 -2.91 -0.02 2.88 16 35 H 0.12 7.97 7.40 -2.91 -0.02 7.95 16 36 H 0.12 8.17 6.96 -2.91 -0.02 8.15 16 Total: -1.00 -319.19 335.70 0.12 -319.07 By element: Atomic # 1 Polarization: -21.04 SS G_CDS: -0.99 Total: -22.03 kcal Atomic # 6 Polarization: -10.98 SS G_CDS: 2.23 Total: -8.75 kcal Atomic # 7 Polarization: 3.24 SS G_CDS: -0.59 Total: 2.65 kcal Atomic # 8 Polarization: -32.98 SS G_CDS: -3.71 Total: -36.69 kcal Atomic # 9 Polarization: -299.19 SS G_CDS: 3.50 Total: -295.68 kcal Atomic # 16 Polarization: 41.75 SS G_CDS: -0.32 Total: 41.43 kcal Total: -319.19 0.12 -319.07 kcal The number of atoms in the molecule is 36 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. REAL300008281755.mol2 37 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 523.647 kcal (2) G-P(sol) polarization free energy of solvation -319.195 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.453 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.122 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -319.072 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.575 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.64 seconds