Wall clock time and date at job start Thu Jan 16 2020 23:22:00 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= 0 * 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 1.50704 * 1 3 3 C 1.38179 * 120.01724 * 2 1 4 4 C 1.38257 * 120.02748 * 180.23190 * 3 2 1 5 5 C 1.50701 * 119.97546 * 179.76832 * 4 3 2 6 6 N 1.46905 * 109.46946 * 139.72368 * 5 4 3 7 7 H 1.00904 * 109.47047 * 65.00387 * 6 5 4 8 8 H 1.00897 * 109.47196 * 305.00176 * 6 5 4 9 9 C 1.46902 * 109.47071 * 185.00108 * 6 5 4 10 10 C 1.50696 * 109.47055 * 179.97438 * 9 6 5 11 11 C 1.38372 * 119.87624 * 90.00103 * 10 9 6 12 12 C 1.37974 * 120.12217 * 179.97438 * 11 10 9 13 13 C 1.39386 * 119.87591 * 0.02562 * 12 11 10 14 Xx 1.57007 * 120.11998 * 179.97438 * 13 12 11 15 14 O 1.41999 * 120.00120 * 0.02562 * 14 13 12 16 15 O 1.42000 * 119.99657 * 179.97438 * 14 13 12 17 16 C 1.39393 * 119.76082 * 0.25305 * 13 12 11 18 17 C 1.37971 * 119.86936 * 359.51307 * 17 13 12 19 18 C 1.50693 * 109.47231 * 259.72178 * 5 4 3 20 19 O 1.21916 * 120.00643 * 249.99653 * 19 5 4 21 20 O 1.21924 * 119.99495 * 70.00410 * 19 5 4 22 21 C 1.38223 * 120.05114 * 359.49364 * 4 3 2 23 22 C 1.38224 * 120.02607 * 0.25511 * 22 4 3 24 23 C 1.38438 * 119.97382 * 359.97438 * 23 22 4 25 24 F 1.35091 * 120.02399 * 179.97438 * 24 23 22 26 25 H 1.08994 * 109.46745 * 270.27301 * 1 2 3 27 26 H 1.09002 * 109.47017 * 30.27468 * 1 2 3 28 27 H 1.08997 * 109.47242 * 150.26860 * 1 2 3 29 28 H 1.08002 * 119.98138 * 359.97438 * 3 2 1 30 29 H 1.08991 * 109.46843 * 19.72979 * 5 4 3 31 30 H 1.09000 * 109.46885 * 60.00194 * 9 6 5 32 31 H 1.08999 * 109.46920 * 300.00556 * 9 6 5 33 32 H 1.07999 * 119.94101 * 0.02562 * 11 10 9 34 33 H 1.08002 * 120.06104 * 179.97438 * 12 11 10 35 34 H 0.96692 * 114.00189 * 180.02562 * 15 14 13 36 35 H 0.96708 * 113.99780 * 179.97438 * 16 14 13 37 36 H 1.07997 * 120.06280 * 179.74775 * 17 13 12 38 37 H 1.08011 * 119.93633 * 180.23315 * 18 17 13 39 38 H 1.08002 * 119.99228 * 180.27462 * 22 4 3 40 39 H 1.08001 * 120.01042 * 179.97438 * 23 22 4 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 1.5070 0.0000 0.0000 3 6 2.1983 1.1965 0.0000 4 6 3.5809 1.1967 -0.0048 5 6 4.3335 2.5023 -0.0101 6 7 5.4967 2.4005 0.8814 7 1 6.1432 1.7182 0.5143 8 1 5.1923 2.1152 1.8001 9 6 6.1618 3.7073 0.9697 10 6 7.3546 3.6031 1.8848 11 6 8.5929 3.2661 1.3673 12 6 9.6885 3.1697 2.2004 13 6 9.5461 3.4120 3.5656 14 8 12.0610 2.9582 3.9907 15 8 10.6409 3.5513 5.9093 16 6 8.2952 3.7454 4.0824 17 6 7.2074 3.8437 3.2394 18 6 4.7992 2.8080 -1.4103 19 8 5.9857 2.7505 -1.6845 20 8 3.9892 3.1131 -2.2690 21 6 4.2733 0.0004 0.0009 22 6 3.5840 -1.1977 0.0061 23 6 2.1996 -1.1992 0.0062 24 9 1.5250 -2.3696 0.0108 25 1 -0.3632 0.0049 1.0276 26 1 -0.3633 0.8875 -0.5181 27 1 -0.3633 -0.8923 -0.5096 28 1 1.6583 2.1318 -0.0004 29 1 3.6782 3.3008 0.3375 30 1 5.4635 4.4443 1.3663 31 1 6.4905 4.0155 -0.0228 32 1 8.7022 3.0789 0.3093 33 1 10.6545 2.9062 1.7956 34 1 12.7637 2.9156 4.6535 35 1 11.4605 3.4599 6.4145 36 1 8.1785 3.9301 5.1400 37 1 6.2384 4.1057 3.6381 38 1 5.3533 0.0018 0.0016 39 1 4.1253 -2.1322 0.0102 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018077810.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:22:00 Heat of formation + Delta-G solvation = 41.942784 kcal Electronic energy + Delta-G solvation = -26270.338994 eV Core-core repulsion = 22023.245680 eV Total energy + Delta-G solvation = -4247.093313 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.133 amu Computer time = 1.91 seconds Orbital eigenvalues (eV) -50.01371 -42.62080 -40.96727 -39.70267 -38.64663 -35.19843 -34.40156 -33.47004 -33.17769 -32.93936 -32.59463 -32.00965 -28.40667 -27.84887 -26.82762 -24.41709 -23.87259 -22.94705 -22.49016 -20.97958 -19.59333 -18.92141 -18.53226 -18.01967 -17.18560 -16.89655 -16.89024 -16.78002 -16.41471 -16.20624 -15.96600 -15.71070 -15.44163 -15.30929 -15.29461 -14.99032 -14.60492 -14.53901 -14.43957 -14.31966 -14.14158 -13.61110 -13.46834 -13.25724 -12.99966 -12.68592 -12.64107 -12.06895 -11.38777 -11.28042 -10.92311 -10.78368 -10.55447 -10.40352 -10.32137 -10.27851 -9.96082 -9.45711 -6.65996 -2.90784 -0.95192 -0.42325 -0.16066 0.11519 1.04119 1.85470 2.25928 2.52053 2.71917 2.73903 2.94513 3.08672 3.16439 3.21270 3.27909 3.41004 3.52897 3.60685 3.72101 3.80938 3.91745 3.98137 4.17862 4.21726 4.27375 4.34557 4.46000 4.54211 4.54847 4.56524 4.69235 4.70152 4.71575 4.86793 4.87278 5.02170 5.04305 5.10132 5.16783 5.24027 5.74367 6.30552 6.48782 7.85816 8.01968 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.121 4.121 2 C -0.124 4.124 3 C -0.063 4.063 4 C -0.111 4.111 5 C 0.041 3.959 6 N -0.471 5.471 7 H 0.432 0.568 8 H 0.447 0.553 9 C 0.047 3.953 10 C -0.102 4.102 11 C -0.024 4.024 12 C -0.116 4.116 13 C 0.333 3.667 14 O -0.752 6.752 15 O -0.739 6.739 16 C -0.108 4.108 17 C -0.007 4.007 18 C 0.482 3.518 19 O -0.694 6.694 20 O -0.705 6.705 21 C -0.094 4.094 22 C -0.149 4.149 23 C 0.080 3.920 24 F -0.149 7.149 25 H 0.090 0.910 26 H 0.084 0.916 27 H 0.059 0.941 28 H 0.157 0.843 29 H 0.184 0.816 30 H 0.190 0.810 31 H 0.137 0.863 32 H 0.198 0.802 33 H 0.167 0.833 34 H 0.333 0.667 35 H 0.335 0.665 36 H 0.181 0.819 37 H 0.238 0.762 38 H 0.164 0.836 39 H 0.152 0.848 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.042 1.408 8.704 11.284 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 -0.177 4.177 2 C -0.125 4.125 3 C -0.081 4.081 4 C -0.112 4.112 5 C -0.066 4.066 6 N 0.033 4.967 7 H 0.267 0.733 8 H 0.284 0.716 9 C -0.075 4.075 10 C -0.103 4.103 11 C -0.042 4.042 12 C -0.134 4.134 13 C 0.327 3.673 14 O -0.583 6.583 15 O -0.571 6.571 16 C -0.126 4.126 17 C -0.024 4.024 18 C 0.317 3.683 19 O -0.611 6.611 20 O -0.619 6.619 21 C -0.112 4.112 22 C -0.168 4.168 23 C 0.060 3.940 24 F -0.128 7.128 25 H 0.109 0.891 26 H 0.103 0.897 27 H 0.078 0.922 28 H 0.175 0.825 29 H 0.201 0.799 30 H 0.207 0.793 31 H 0.155 0.845 32 H 0.215 0.785 33 H 0.185 0.815 34 H 0.168 0.832 35 H 0.170 0.830 36 H 0.198 0.802 37 H 0.254 0.746 38 H 0.181 0.819 39 H 0.170 0.830 Dipole moment (debyes) X Y Z Total from point charges -8.282 1.827 7.195 11.122 hybrid contribution 2.456 -1.163 1.503 3.105 sum -5.826 0.663 8.698 10.490 Atomic orbital electron populations 1.20824 0.89266 1.03728 1.03886 1.20202 0.98103 0.91888 1.02301 1.20974 0.93171 0.97974 0.95981 1.19361 0.94046 0.92777 1.04975 1.22995 0.88045 0.99739 0.95777 1.43794 1.16239 1.17917 1.18748 0.73309 0.71630 1.22632 0.94783 0.85019 1.05031 1.20169 0.94604 1.01265 0.94255 1.21716 0.87214 0.94538 1.00749 1.21924 1.03812 1.00860 0.86781 1.29110 0.57065 1.07936 0.73175 1.93389 1.35511 1.96310 1.33101 1.93365 1.29413 1.96058 1.38293 1.22146 0.84703 0.99496 1.06229 1.21914 0.97345 0.93947 0.89191 1.18542 0.86060 0.77117 0.86546 1.90784 1.21680 1.64715 1.83949 1.90896 1.60889 1.59002 1.51118 1.21069 1.01390 0.90344 0.98430 1.21338 0.91748 1.01140 1.02525 1.18060 0.91093 0.81063 1.03735 1.91481 1.80763 1.46636 1.93876 0.89127 0.89697 0.92216 0.82498 0.79931 0.79307 0.84549 0.78530 0.81541 0.83206 0.82991 0.80162 0.74621 0.81904 0.83029 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.12 0.53 9.83 71.24 0.70 1.23 16 2 C -0.12 0.40 5.89 -19.82 -0.12 0.28 16 3 C -0.06 0.47 9.32 22.26 0.21 0.68 16 4 C -0.11 1.24 4.83 -19.86 -0.10 1.15 16 5 C 0.04 -0.66 2.52 43.42 0.11 -0.55 16 6 N -0.47 14.56 1.26 -503.39 -0.63 13.92 16 7 H 0.43 -13.03 6.59 -89.69 -0.59 -13.62 16 8 H 0.45 -18.80 8.59 -89.70 -0.77 -19.57 16 9 C 0.05 -1.45 5.12 85.56 0.44 -1.01 16 10 C -0.10 3.03 5.36 -19.80 -0.11 2.92 16 11 C -0.02 0.55 9.68 22.24 0.22 0.77 16 12 C -0.12 1.45 9.75 22.48 0.22 1.66 16 13 C 0.33 -2.08 9.80 22.82 0.22 -1.86 16 14 O -0.75 -13.93 17.25 -127.47 -2.20 -16.13 16 15 O -0.74 -12.17 17.25 -127.47 -2.20 -14.36 16 16 C -0.11 1.88 9.75 22.48 0.22 2.10 16 17 C -0.01 0.21 9.68 22.24 0.22 0.43 16 18 C 0.48 3.00 6.70 71.23 0.48 3.48 16 19 O -0.69 -6.85 15.23 19.07 0.29 -6.56 16 20 O -0.71 -15.74 18.00 19.04 0.34 -15.40 16 21 C -0.09 1.09 9.30 22.26 0.21 1.30 16 22 C -0.15 0.89 10.03 22.31 0.22 1.11 16 23 C 0.08 -0.08 7.24 22.38 0.16 0.08 16 24 F -0.15 -0.50 16.48 44.97 0.74 0.24 16 25 H 0.09 -0.67 8.14 -2.39 -0.02 -0.69 16 26 H 0.08 -0.50 8.09 -2.39 -0.02 -0.52 16 27 H 0.06 -0.09 7.64 -2.39 -0.02 -0.10 16 28 H 0.16 -1.72 8.03 -2.91 -0.02 -1.75 16 29 H 0.18 -4.19 7.94 -2.39 -0.02 -4.21 16 30 H 0.19 -7.42 8.05 -2.39 -0.02 -7.44 16 31 H 0.14 -2.91 5.96 -2.39 -0.01 -2.93 16 32 H 0.20 -4.74 8.06 -2.91 -0.02 -4.77 16 33 H 0.17 -1.31 7.77 -2.91 -0.02 -1.33 16 34 H 0.33 5.23 8.90 -74.06 -0.66 4.57 16 35 H 0.34 4.73 8.90 -74.05 -0.66 4.07 16 36 H 0.18 -2.72 7.77 -2.91 -0.02 -2.74 16 37 H 0.24 -9.77 8.06 -2.90 -0.02 -9.80 16 38 H 0.16 -3.11 6.74 -2.91 -0.02 -3.13 16 39 H 0.15 -1.27 8.06 -2.91 -0.02 -1.30 16 Total: 0.00 -86.45 343.58 -3.30 -89.75 By element: Atomic # 1 Polarization: -62.29 SS G_CDS: -2.95 Total: -65.23 kcal Atomic # 6 Polarization: 10.47 SS G_CDS: 3.30 Total: 13.77 kcal Atomic # 7 Polarization: 14.56 SS G_CDS: -0.63 Total: 13.92 kcal Atomic # 8 Polarization: -48.69 SS G_CDS: -3.76 Total: -52.45 kcal Atomic # 9 Polarization: -0.50 SS G_CDS: 0.74 Total: 0.24 kcal Total: -86.45 -3.30 -89.75 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. REAL300018077810.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 131.697 kcal (2) G-P(sol) polarization free energy of solvation -86.450 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 45.247 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.304 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.754 kcal (6) G-S(sol) free energy of system = (1) + (5) 41.943 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.91 seconds