Wall clock time and date at job start Tue Jan 14 2020 13:25:47 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 1.53007 * 1 3 3 C 1.53000 * 109.47042 * 2 1 4 4 C 1.52997 * 109.46867 * 119.99856 * 2 1 3 5 5 C 1.53000 * 109.47172 * 60.00224 * 4 2 1 6 6 N 1.46501 * 109.47264 * 184.99834 * 5 4 2 7 7 C 1.34776 * 119.99802 * 179.97438 * 6 5 4 8 8 O 1.21582 * 120.00336 * 359.97438 * 7 6 5 9 9 N 1.34785 * 119.99607 * 179.97438 * 7 6 5 10 10 C 1.39944 * 119.99967 * 175.36758 * 9 7 6 11 11 C 1.38848 * 120.06775 * 35.33870 * 10 9 7 12 12 C 1.38138 * 119.92431 * 179.97438 * 11 10 9 13 13 C 1.38258 * 120.07470 * 0.02562 * 12 11 10 14 14 C 1.38306 * 120.13762 * 0.02562 * 13 12 11 15 Xx 1.80997 * 119.96425 * 179.97438 * 14 13 12 16 15 F 8.83833 * 139.92535 * 170.00183 * 6 1 2 17 16 F 1.60998 * 89.99984 * 315.00158 * 15 14 13 18 17 F 1.60998 * 90.00016 * 135.00158 * 15 14 13 19 18 F 1.60995 * 89.99975 * 45.00229 * 15 14 13 20 19 F 1.61003 * 90.00114 * 225.00037 * 15 14 13 21 20 C 1.38095 * 120.06668 * 359.70397 * 14 13 12 22 21 C 1.50707 * 109.46775 * 179.97438 * 4 2 1 23 22 O 1.21917 * 119.99566 * 120.00532 * 22 4 2 24 23 O 1.21918 * 120.00109 * 300.00371 * 22 4 2 25 24 H 1.08999 * 109.46884 * 59.99444 * 1 2 3 26 25 H 1.08996 * 109.46991 * 180.02562 * 1 2 3 27 26 H 1.09008 * 109.46844 * 300.00285 * 1 2 3 28 27 H 1.09000 * 109.46990 * 239.99988 * 2 1 3 29 28 H 1.08999 * 109.46836 * 180.02562 * 3 2 1 30 29 H 1.08999 * 109.47284 * 299.99749 * 3 2 1 31 30 H 1.09000 * 109.47238 * 60.00140 * 3 2 1 32 31 H 1.09000 * 109.47423 * 299.99867 * 4 2 1 33 32 H 1.09002 * 109.47065 * 304.99441 * 5 4 2 34 33 H 1.09005 * 109.47422 * 64.99694 * 5 4 2 35 34 H 0.97001 * 119.99790 * 359.97438 * 6 5 4 36 35 H 0.97002 * 119.99873 * 355.35969 * 9 7 6 37 36 H 1.07990 * 120.03606 * 359.95761 * 11 10 9 38 37 H 1.07998 * 119.95905 * 180.02562 * 12 11 10 39 38 H 1.07997 * 119.93133 * 179.97438 * 13 12 11 40 39 H 1.08002 * 120.03295 * 180.02562 * 21 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 6 1.5301 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7212 1.2493 5 6 1.5300 -2.1637 1.2493 6 7 1.9175 -2.8187 2.5011 7 6 1.5735 -4.1026 2.7244 8 8 0.9412 -4.7170 1.8873 9 7 1.9305 -4.7053 3.8759 10 6 1.4915 -6.0054 4.1505 11 6 1.3625 -6.9281 3.1210 12 6 0.9294 -8.2108 3.3955 13 6 0.6240 -8.5761 4.6936 14 6 0.7505 -7.6589 5.7211 15 9 -0.0095 -8.5726 8.9272 16 9 -0.9948 -8.8592 6.8964 17 9 1.6923 -7.4248 7.9406 18 9 1.1607 -9.5178 7.2191 19 9 -0.4632 -6.7660 7.6179 20 6 1.1883 -6.3767 5.4540 21 6 3.5471 -0.7218 1.2489 22 8 4.1570 -0.1940 2.1632 23 8 4.1563 -1.2500 0.3345 24 1 -0.3633 0.5139 -0.8899 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5139 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 3.1300 1.4425 -0.0005 29 1 1.6768 1.9563 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 1.6767 -0.2074 2.1392 32 1 0.4437 -2.1650 1.1597 33 1 1.9646 -2.7028 0.4074 34 1 2.4217 -2.3284 3.1691 35 1 2.4918 -4.2379 4.5142 36 1 1.6002 -6.6432 2.1069 37 1 0.8293 -8.9291 2.5953 38 1 0.2852 -9.5794 4.9055 39 1 1.2872 -5.6611 6.2568 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). 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 REAL300013493702.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:25:47 Heat of formation + Delta-G solvation = 201.087222 kcal Electronic energy + Delta-G solvation = -32338.779495 eV Core-core repulsion = 26675.856905 eV Total energy + Delta-G solvation = -5662.922590 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 343.122 amu Computer time = 7.84 seconds Orbital eigenvalues (eV) -44.57258 -44.33277 -43.78267 -43.68329 -43.57734 -42.21654 -40.65927 -39.92761 -37.19143 -36.22468 -35.49219 -34.79635 -32.52014 -31.53302 -29.86424 -28.12804 -25.41621 -24.22558 -23.74767 -22.16085 -21.53389 -20.11223 -19.50831 -18.76921 -17.93114 -17.29072 -16.93748 -16.62621 -16.31609 -15.84957 -15.74280 -15.48230 -15.37967 -15.31098 -15.17792 -14.94322 -14.80023 -14.70588 -14.30066 -14.25298 -14.11849 -14.06011 -13.98701 -13.84079 -13.56648 -13.51327 -13.43842 -13.39071 -13.27374 -13.06387 -12.97037 -12.56258 -12.46466 -12.10730 -12.07047 -11.99390 -11.72116 -11.53845 -11.43654 -11.08021 -10.75414 -10.37351 -10.27289 -10.17969 -9.77270 -9.38858 -5.22237 -4.82523 -3.09194 -0.66160 -0.50847 1.18629 1.66016 2.06957 2.72573 2.85991 3.08092 3.19150 3.30850 3.64330 3.66803 3.80180 3.88398 4.13983 4.16219 4.30336 4.42409 4.45301 4.54033 4.69852 4.73071 4.78238 4.79628 4.83854 4.90479 4.94880 5.01764 5.09772 5.20733 5.23817 5.28967 5.44310 5.52284 5.56988 6.60741 7.13321 8.12076 8.44041 Molecular weight = 343.12amu Principal moments of inertia in cm(-1) A = 0.020604 B = 0.002377 C = 0.002341 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1358.607344 B =11776.011607 C =11956.974727 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.137 4.137 2 C -0.076 4.076 3 C -0.138 4.138 4 C -0.150 4.150 5 C 0.165 3.835 6 N -0.726 5.726 7 C 0.710 3.290 8 O -0.591 6.591 9 N -0.671 5.671 10 C 0.227 3.773 11 C -0.104 4.104 12 C -0.006 4.006 13 C -0.117 4.117 14 C 0.375 3.625 15 F -0.072 7.072 16 F -0.111 7.111 17 F -0.216 7.216 18 F -0.241 7.241 19 F -0.227 7.227 20 C -0.157 4.157 21 C 0.488 3.512 22 O -0.742 6.742 23 O -0.734 6.734 24 H 0.074 0.926 25 H 0.064 0.936 26 H 0.063 0.937 27 H 0.056 0.944 28 H 0.012 0.988 29 H 0.080 0.920 30 H 0.060 0.940 31 H 0.077 0.923 32 H 0.095 0.905 33 H 0.048 0.952 34 H 0.406 0.594 35 H 0.429 0.571 36 H 0.177 0.823 37 H 0.234 0.766 38 H 0.198 0.802 39 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.719 -13.643 1.303 18.032 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 -0.194 4.194 2 C -0.096 4.096 3 C -0.195 4.195 4 C -0.171 4.171 5 C 0.041 3.959 6 N -0.379 5.379 7 C 0.410 3.590 8 O -0.470 6.470 9 N -0.319 5.319 10 C 0.129 3.871 11 C -0.124 4.124 12 C -0.023 4.023 13 C -0.135 4.135 14 C 0.369 3.631 15 F -0.072 7.072 16 F -0.110 7.110 17 F -0.215 7.215 18 F -0.240 7.240 19 F -0.226 7.226 20 C -0.178 4.178 21 C 0.327 3.673 22 O -0.661 6.661 23 O -0.652 6.652 24 H 0.093 0.907 25 H 0.083 0.917 26 H 0.082 0.918 27 H 0.074 0.926 28 H 0.031 0.969 29 H 0.099 0.901 30 H 0.079 0.921 31 H 0.096 0.904 32 H 0.113 0.887 33 H 0.066 0.934 34 H 0.240 0.760 35 H 0.268 0.732 36 H 0.194 0.806 37 H 0.251 0.749 38 H 0.215 0.785 39 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges -11.850 -14.006 0.444 18.352 hybrid contribution 0.675 0.618 2.392 2.561 sum -11.175 -13.388 2.836 17.668 Atomic orbital electron populations 1.21865 0.91926 1.02607 1.02976 1.20846 0.97503 0.95573 0.95645 1.21742 0.98958 0.96248 1.02573 1.22353 0.98510 0.95948 1.00319 1.21133 0.99813 0.90682 0.84262 1.45236 1.59257 1.11139 1.22237 1.15767 0.79672 0.81669 0.81879 1.90880 1.46032 1.64445 1.45605 1.42535 1.53369 1.14208 1.21836 1.16986 0.96773 0.85199 0.88160 1.22268 0.96938 0.91947 1.01280 1.21869 0.93433 0.96418 0.90627 1.22341 1.02178 1.03033 0.85985 1.26843 1.07663 0.92119 0.36446 1.99963 1.60574 1.85076 1.61540 1.99951 1.79832 1.33409 1.97839 1.99913 1.59147 1.84796 1.77625 1.99927 1.33676 1.92844 1.97537 1.99931 1.90695 1.37688 1.94259 1.21190 1.03777 0.95331 0.97462 1.18877 0.89136 0.77040 0.82207 1.90599 1.73063 1.57318 1.45127 1.90592 1.72831 1.57006 1.44793 0.90723 0.91677 0.91763 0.92581 0.96867 0.90100 0.92113 0.90413 0.88726 0.93353 0.75953 0.73172 0.80583 0.74937 0.78502 0.80208 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 144. 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 -0.14 -3.44 8.85 71.98 0.64 -2.80 16 2 C -0.08 -2.77 2.43 -10.79 -0.03 -2.80 16 3 C -0.14 -4.99 8.95 71.98 0.64 -4.35 16 4 C -0.15 -6.34 1.87 -11.54 -0.02 -6.36 16 5 C 0.16 5.96 4.81 86.38 0.42 6.37 16 6 N -0.73 -23.36 5.35 -478.52 -2.56 -25.92 16 7 C 0.71 19.49 8.41 179.05 1.51 21.00 16 8 O -0.59 -17.90 13.79 -3.97 -0.05 -17.96 16 9 N -0.67 -12.97 5.34 -317.17 -1.69 -14.67 16 10 C 0.23 3.64 6.29 38.15 0.24 3.88 16 11 C -0.10 -1.28 8.70 22.39 0.19 -1.09 16 12 C -0.01 -0.03 10.04 22.25 0.22 0.19 16 13 C -0.12 -1.14 8.62 22.29 0.19 -0.95 16 14 C 0.38 6.91 4.82 22.25 0.11 7.02 16 15 F -0.07 -2.58 16.66 44.97 0.75 -1.83 16 16 F -0.11 -3.07 15.30 44.97 0.69 -2.38 16 17 F -0.22 -7.14 15.30 44.97 0.69 -6.45 16 18 F -0.24 -7.28 15.31 44.97 0.69 -6.59 16 19 F -0.23 -7.37 15.32 44.97 0.69 -6.68 16 20 C -0.16 -2.63 8.54 22.39 0.19 -2.44 16 21 C 0.49 28.66 5.09 71.24 0.36 29.02 16 22 O -0.74 -48.91 17.98 19.07 0.34 -48.57 16 23 O -0.73 -48.81 17.58 19.06 0.34 -48.47 16 24 H 0.07 1.56 8.14 -2.39 -0.02 1.54 16 25 H 0.06 1.52 6.32 -2.39 -0.02 1.50 16 26 H 0.06 1.48 8.14 -2.38 -0.02 1.46 16 27 H 0.06 2.24 8.09 -2.39 -0.02 2.22 16 28 H 0.01 0.56 7.22 -2.39 -0.02 0.54 16 29 H 0.08 2.32 8.14 -2.39 -0.02 2.31 16 30 H 0.06 2.02 8.14 -2.39 -0.02 2.00 16 31 H 0.08 3.12 8.12 -2.39 -0.02 3.10 16 32 H 0.09 2.86 6.17 -2.39 -0.01 2.84 16 33 H 0.05 2.01 7.97 -2.38 -0.02 1.99 16 34 H 0.41 13.12 8.25 -92.71 -0.76 12.36 16 35 H 0.43 6.59 8.84 -92.71 -0.82 5.77 16 36 H 0.18 2.66 6.24 -2.92 -0.02 2.64 16 37 H 0.23 -1.06 8.06 -2.91 -0.02 -1.08 16 38 H 0.20 1.29 7.39 -2.91 -0.02 1.27 16 39 H 0.18 3.08 7.39 -2.91 -0.02 3.06 16 Total: -1.00 -91.98 347.95 2.68 -89.30 By element: Atomic # 1 Polarization: 45.39 SS G_CDS: -1.85 Total: 43.53 kcal Atomic # 6 Polarization: 42.03 SS G_CDS: 4.67 Total: 46.69 kcal Atomic # 7 Polarization: -36.33 SS G_CDS: -4.26 Total: -40.59 kcal Atomic # 8 Polarization: -115.62 SS G_CDS: 0.62 Total: -115.00 kcal Atomic # 9 Polarization: -27.44 SS G_CDS: 3.50 Total: -23.94 kcal Total: -91.98 2.68 -89.30 kcal The number of atoms in the molecule is 39 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. REAL300013493702.mol2 40 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 290.384 kcal (2) G-P(sol) polarization free energy of solvation -91.979 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 198.405 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.683 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.297 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.087 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.84 seconds