Wall clock time and date at job start Mon Jan 13 2020 21:01:03 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 C 2 2 C 1.53001 * 1 3 3 C 1.52996 * 109.47469 * 2 1 4 4 C 1.52999 * 109.46943 * 176.71718 * 3 2 1 5 5 C 1.53005 * 109.46822 * 296.71471 * 3 2 1 6 6 C 1.50695 * 109.47055 * 299.99889 * 5 3 2 7 7 O 1.21924 * 120.00281 * 0.02562 * 6 5 3 8 8 O 1.21929 * 119.99685 * 180.02562 * 6 5 3 9 9 N 1.46498 * 109.47098 * 56.71413 * 3 2 1 10 10 S 1.65599 * 119.99994 * 67.00004 * 9 3 2 11 11 O 1.42099 * 106.40082 * 182.50752 * 10 9 3 12 12 O 1.42104 * 106.40057 * 315.42593 * 10 9 3 13 13 C 1.76202 * 107.21884 * 68.96824 * 10 9 3 14 14 C 1.38233 * 119.99933 * 256.84714 * 13 10 9 15 15 C 1.38231 * 119.99891 * 179.97438 * 14 13 10 16 16 C 1.38235 * 120.00160 * 359.97438 * 15 14 13 17 Xx 1.80995 * 120.00033 * 179.97438 * 16 15 14 18 17 F 9.57244 * 147.08086 * 42.96352 * 2 1 3 19 18 F 1.61000 * 90.00227 * 134.99412 * 17 16 15 20 19 F 1.60996 * 90.00235 * 314.99521 * 17 16 15 21 20 F 1.61006 * 89.99849 * 224.99468 * 17 16 15 22 21 F 1.60996 * 90.00238 * 44.99451 * 17 16 15 23 22 C 1.38235 * 120.00048 * 359.94507 * 16 15 14 24 23 C 1.38235 * 119.99782 * 76.56842 * 13 10 9 25 24 H 1.09002 * 109.46650 * 300.00120 * 1 2 3 26 25 H 1.09000 * 109.47403 * 59.99714 * 1 2 3 27 26 H 1.08997 * 109.47471 * 180.02562 * 1 2 3 28 27 H 1.09007 * 109.47102 * 120.00501 * 2 1 3 29 28 H 1.09002 * 109.46650 * 239.99879 * 2 1 3 30 29 H 1.08994 * 109.47010 * 79.61288 * 4 3 2 31 30 H 1.09007 * 109.46730 * 199.60755 * 4 3 2 32 31 H 1.08997 * 109.46955 * 319.60424 * 4 3 2 33 32 H 1.09003 * 109.47187 * 60.00352 * 5 3 2 34 33 H 1.09003 * 109.46985 * 179.97438 * 5 3 2 35 34 H 0.97001 * 119.99796 * 246.99780 * 9 3 2 36 35 H 1.08000 * 120.00018 * 359.97438 * 14 13 10 37 36 H 1.08004 * 120.00036 * 179.97438 * 15 14 13 38 37 H 1.07993 * 120.00385 * 180.02562 * 23 16 15 39 38 H 1.08001 * 120.00241 * 0.21368 * 24 13 10 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 2.0401 1.4424 0.0000 4 6 3.5678 1.4431 0.0826 5 6 1.5987 2.1394 -1.2886 6 6 2.1664 1.4058 -2.4762 7 8 2.8594 0.4169 -2.3078 8 8 1.9327 1.8013 -3.6057 9 7 1.4882 2.1555 1.1546 10 16 1.9440 1.7267 2.6878 11 8 1.2005 2.5530 3.5732 12 8 1.9077 0.3070 2.7349 13 6 3.6339 2.1880 2.8779 14 6 4.6241 1.2255 2.8164 15 6 5.9499 1.5874 2.9649 16 6 6.2855 2.9119 3.1745 17 9 9.5655 3.8069 3.5455 18 9 7.7940 4.6298 2.3734 19 9 8.2490 2.1416 4.3659 20 9 7.6264 4.3166 4.6225 21 9 8.4165 2.4548 2.1169 22 6 5.2954 3.8747 3.2343 23 6 3.9698 3.5132 3.0827 24 1 -0.3633 0.5139 0.8900 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3634 -1.0276 0.0005 27 1 1.8934 -0.5139 0.8900 28 1 1.8933 -0.5139 -0.8900 29 1 3.9851 1.2387 -0.9034 30 1 3.9126 2.4178 0.4281 31 1 3.8942 0.6734 0.7820 32 1 0.5103 2.1389 -1.3474 33 1 1.9617 3.1672 -1.2884 34 1 0.8559 2.8789 1.0210 35 1 4.3620 0.1907 2.6522 36 1 6.7236 0.8353 2.9173 37 1 5.5576 4.9095 3.3976 38 1 3.1962 4.2653 3.1297 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300007630134.mol2 39 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 21:01:03 Heat of formation + Delta-G solvation = 216.314807 kcal Electronic energy + Delta-G solvation = -35253.798708 eV Core-core repulsion = 29427.432402 eV Total energy + Delta-G solvation = -5826.366307 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 18.63 seconds Orbital eigenvalues (eV) -44.53938 -41.63737 -40.76593 -40.30873 -40.13740 -40.08613 -40.01923 -39.99445 -39.31635 -38.43023 -37.16032 -33.32804 -32.64462 -32.37670 -32.08320 -30.09766 -25.01647 -24.06676 -23.99859 -23.86061 -22.30269 -20.55321 -19.81292 -19.75365 -19.31034 -18.88782 -18.38152 -17.47029 -16.80723 -16.60523 -16.20423 -15.89194 -15.62390 -15.26400 -15.01221 -14.84675 -14.80605 -14.42615 -14.17261 -14.01996 -13.45784 -13.33639 -13.31255 -13.25068 -12.98668 -12.68790 -12.60819 -12.48358 -12.19562 -12.12406 -12.07613 -11.58032 -11.27715 -11.14898 -10.98341 -10.96407 -10.67002 -10.51952 -10.47039 -10.28717 -10.05316 -9.98414 -9.76476 -9.65362 -9.27522 -8.65256 -8.53927 -6.10880 -2.81189 -1.12217 -0.88647 -0.75005 -0.51056 -0.12992 0.44054 1.60445 1.91188 2.12518 2.45288 2.88242 3.00679 3.05635 3.17984 3.35944 3.40291 3.49244 3.59879 3.68918 3.72068 3.94385 4.00517 4.17435 4.34186 4.35686 4.38380 4.43934 4.50822 4.64106 4.65994 4.78505 5.11224 5.16991 5.36044 5.38660 5.50634 5.54969 5.85788 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012944 B = 0.003790 C = 0.003288 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2162.593869 B = 7385.116949 C = 8512.589971 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.171 4.171 2 C -0.186 4.186 3 C 0.150 3.850 4 C -0.260 4.260 5 C 0.040 3.960 6 C 0.507 3.493 7 O -0.058 6.058 8 O -0.167 6.167 9 N -1.050 6.050 10 S 2.757 3.243 11 O -0.943 6.943 12 O -0.930 6.930 13 C -0.712 4.712 14 C 0.038 3.962 15 C -0.180 4.180 16 C 0.474 3.526 17 F -0.281 7.281 18 F -0.594 7.594 19 F -0.592 7.592 20 F -0.600 7.600 21 F -0.581 7.581 22 C -0.184 4.184 23 C 0.044 3.956 24 H 0.073 0.927 25 H 0.102 0.898 26 H 0.067 0.933 27 H 0.122 0.878 28 H 0.128 0.872 29 H 0.119 0.881 30 H 0.093 0.907 31 H 0.090 0.910 32 H 0.275 0.725 33 H 0.262 0.738 34 H 0.457 0.543 35 H 0.219 0.781 36 H 0.124 0.876 37 H 0.126 0.874 38 H 0.222 0.778 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -59.087 -14.672 -34.796 70.123 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 -0.227 4.227 2 C -0.223 4.223 3 C 0.062 3.938 4 C -0.317 4.317 5 C 0.002 3.998 6 C 0.321 3.679 7 O 0.038 5.962 8 O -0.068 6.068 9 N -0.822 5.822 10 S 2.838 3.162 11 O -0.933 6.933 12 O -0.919 6.919 13 C -0.791 4.791 14 C 0.020 3.980 15 C -0.199 4.199 16 C 0.463 3.537 17 F -0.281 7.281 18 F -0.592 7.592 19 F -0.590 7.590 20 F -0.596 7.596 21 F -0.579 7.579 22 C -0.203 4.203 23 C 0.026 3.974 24 H 0.092 0.908 25 H 0.121 0.879 26 H 0.086 0.914 27 H 0.140 0.860 28 H 0.145 0.855 29 H 0.137 0.863 30 H 0.112 0.888 31 H 0.109 0.891 32 H 0.290 0.710 33 H 0.277 0.723 34 H 0.301 0.699 35 H 0.236 0.764 36 H 0.142 0.858 37 H 0.144 0.856 38 H 0.239 0.761 Dipole moment (debyes) X Y Z Total from point charges -59.207 -15.403 -34.574 70.271 hybrid contribution 4.045 1.074 0.391 4.203 sum -55.162 -14.329 -34.183 66.458 Atomic orbital electron populations 1.22123 0.91634 1.04635 1.04354 1.23401 0.99996 0.92478 1.06376 1.21003 0.94330 0.94774 0.83656 1.23828 0.93142 1.07384 1.07332 1.27606 1.09449 0.99387 0.63386 1.23392 0.75965 0.81529 0.87037 1.91525 1.46146 1.28953 1.29560 1.91657 1.63035 1.60902 0.91207 1.55456 1.58445 1.50974 1.17282 1.00794 0.69959 0.73324 0.72138 1.93675 1.68489 1.70169 1.60994 1.93584 1.85356 1.28262 1.84742 1.31797 1.27030 0.99989 1.20272 1.21247 0.84496 1.02083 0.90153 1.21734 0.99430 0.93191 1.05529 1.25677 0.46276 0.92151 0.89567 1.99918 1.58590 1.83061 1.86499 1.99895 1.93011 1.95171 1.71116 1.99893 1.95477 1.65560 1.98072 1.99885 1.98276 1.83956 1.77452 1.99872 1.91126 1.83164 1.83722 1.21891 0.91433 1.01578 1.05351 1.21258 0.90281 0.96663 0.89203 0.90838 0.87905 0.91421 0.86050 0.85528 0.86321 0.88820 0.89119 0.70991 0.72273 0.69938 0.76403 0.85807 0.85630 0.76132 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 371. 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 -0.17 3.39 9.44 71.98 0.68 4.07 16 2 C -0.19 3.13 4.32 30.59 0.13 3.26 16 3 C 0.15 -2.79 0.57 3.60 0.00 -2.79 16 4 C -0.26 1.54 6.62 71.98 0.48 2.02 16 5 C 0.04 -1.35 4.69 29.85 0.14 -1.21 16 6 C 0.51 -14.16 7.27 71.23 0.52 -13.64 16 7 O -0.06 1.24 12.42 19.04 0.24 1.47 16 8 O -0.17 4.03 18.00 19.03 0.34 4.37 16 9 N -1.05 15.74 4.62 -152.21 -0.70 15.04 16 10 S 2.76 9.98 5.46 -56.49 -0.31 9.67 16 11 O -0.94 -9.55 17.68 -128.00 -2.26 -11.82 16 12 O -0.93 -5.26 13.95 -128.00 -1.79 -7.05 16 13 C -0.71 -14.47 3.79 22.27 0.08 -14.38 16 14 C 0.04 1.12 7.07 22.27 0.16 1.28 16 15 C -0.18 -10.12 8.62 22.27 0.19 -9.93 16 16 C 0.47 35.05 4.82 22.27 0.11 35.16 16 17 F -0.28 -33.60 16.66 44.97 0.75 -32.85 16 18 F -0.59 -64.14 15.31 44.97 0.69 -63.45 16 19 F -0.59 -65.96 15.31 44.97 0.69 -65.27 16 20 F -0.60 -67.04 15.31 44.97 0.69 -66.35 16 21 F -0.58 -62.44 15.31 44.97 0.69 -61.75 16 22 C -0.18 -10.35 8.62 22.27 0.19 -10.16 16 23 C 0.04 1.26 9.54 22.27 0.21 1.48 16 24 H 0.07 -1.30 7.52 -2.39 -0.02 -1.32 16 25 H 0.10 -3.14 6.51 -2.39 -0.02 -3.15 16 26 H 0.07 -1.02 8.14 -2.39 -0.02 -1.04 16 27 H 0.12 -1.06 5.54 -2.38 -0.01 -1.07 16 28 H 0.13 -2.74 5.43 -2.39 -0.01 -2.76 16 29 H 0.12 -1.32 5.38 -2.39 -0.01 -1.33 16 30 H 0.09 -0.03 6.99 -2.38 -0.02 -0.04 16 31 H 0.09 0.02 5.13 -2.39 -0.01 0.01 16 32 H 0.27 -12.61 6.51 -2.39 -0.02 -12.63 16 33 H 0.26 -10.74 8.14 -2.39 -0.02 -10.76 16 34 H 0.46 -11.63 8.62 -96.74 -0.83 -12.47 16 35 H 0.22 3.52 6.85 -2.91 -0.02 3.50 16 36 H 0.12 8.04 7.40 -2.91 -0.02 8.02 16 37 H 0.13 8.19 7.40 -2.91 -0.02 8.16 16 38 H 0.22 3.09 7.95 -2.91 -0.02 3.07 16 Total: -1.00 -307.48 328.93 0.84 -306.64 By element: Atomic # 1 Polarization: -22.72 SS G_CDS: -1.08 Total: -23.80 kcal Atomic # 6 Polarization: -7.73 SS G_CDS: 2.89 Total: -4.84 kcal Atomic # 7 Polarization: 15.74 SS G_CDS: -0.70 Total: 15.04 kcal Atomic # 8 Polarization: -9.55 SS G_CDS: -3.47 Total: -13.02 kcal Atomic # 9 Polarization: -293.18 SS G_CDS: 3.50 Total: -289.68 kcal Atomic # 16 Polarization: 9.98 SS G_CDS: -0.31 Total: 9.67 kcal Total: -307.48 0.84 -306.64 kcal The number of atoms in the molecule is 38 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. REAL300007630134.mol2 39 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 522.950 kcal (2) G-P(sol) polarization free energy of solvation -307.475 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.475 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.840 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -306.635 kcal (6) G-S(sol) free energy of system = (1) + (5) 216.315 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.63 seconds