Wall clock time and date at job start Thu Jan 16 2020 22:52:07 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 1.52997 * 1 3 3 C 1.52999 * 109.47317 * 2 1 4 4 N 1.46906 * 109.46897 * 299.99967 * 3 2 1 5 5 H 1.00900 * 109.46743 * 300.00431 * 4 3 2 6 6 H 1.00897 * 109.47224 * 59.99505 * 4 3 2 7 7 C 1.46892 * 109.47035 * 179.97438 * 4 3 2 8 8 C 1.50706 * 109.47092 * 179.97438 * 7 4 3 9 9 C 1.38371 * 119.87530 * 269.72946 * 8 7 4 10 10 C 1.37980 * 120.12101 * 179.76501 * 9 8 7 11 11 C 1.39392 * 119.87130 * 0.52715 * 10 9 8 12 Xx 1.57005 * 120.11730 * 179.70153 * 11 10 9 13 12 O 1.42000 * 119.99776 * 180.02562 * 12 11 10 14 13 O 1.42000 * 119.99914 * 0.02562 * 12 11 10 15 14 C 1.39384 * 119.75982 * 359.72276 * 11 10 9 16 15 C 1.37978 * 119.88048 * 0.02562 * 15 11 10 17 16 C 1.50701 * 109.47212 * 239.99639 * 2 1 3 18 17 O 1.21926 * 120.00065 * 180.02562 * 17 2 1 19 18 O 1.21918 * 120.00041 * 359.97438 * 17 2 1 20 19 C 1.50706 * 109.47051 * 119.99869 * 2 1 3 21 20 C 1.38237 * 119.99933 * 239.72548 * 20 2 1 22 21 C 1.38233 * 119.99987 * 179.76482 * 21 20 2 23 22 C 1.38234 * 119.99982 * 0.50734 * 22 21 20 24 23 C 1.38230 * 119.99864 * 359.75109 * 23 22 21 25 24 C 1.38234 * 120.00178 * 60.00242 * 20 2 1 26 25 H 1.09002 * 109.47153 * 60.00359 * 1 2 3 27 26 H 1.09001 * 109.46832 * 180.02562 * 1 2 3 28 27 H 1.08992 * 109.47303 * 299.99871 * 1 2 3 29 28 H 1.09000 * 109.47486 * 179.97438 * 3 2 1 30 29 H 1.09001 * 109.47362 * 59.99268 * 3 2 1 31 30 H 1.08993 * 109.47666 * 299.99760 * 7 4 3 32 31 H 1.09000 * 109.47198 * 60.00115 * 7 4 3 33 32 H 1.07999 * 119.93823 * 0.02562 * 9 8 7 34 33 H 1.07998 * 120.06397 * 180.22862 * 10 9 8 35 34 H 0.96705 * 113.99835 * 179.97438 * 13 12 11 36 35 H 0.96703 * 113.99584 * 179.97438 * 14 12 11 37 36 H 1.07997 * 120.06116 * 180.02562 * 15 11 10 38 37 H 1.07994 * 119.94031 * 179.97438 * 16 15 11 39 38 H 1.08000 * 119.99907 * 0.02562 * 21 20 2 40 39 H 1.08000 * 119.99953 * 180.23455 * 22 21 20 41 40 H 1.08002 * 119.99708 * 179.71882 * 23 22 21 42 41 H 1.08005 * 119.99885 * 179.97438 * 24 23 22 43 42 H 1.07999 * 120.00005 * 0.02562 * 25 20 2 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 1.5503 2.1350 -1.1995 5 1 1.8866 1.6592 -2.0233 6 1 0.5414 2.1349 -1.1996 7 6 2.0395 3.5200 -1.1992 8 6 1.5377 4.2303 -2.4301 9 6 2.2910 4.2138 -3.5906 10 6 1.8341 4.8583 -4.7219 11 6 0.6165 5.5360 -4.6908 12 8 -1.1461 6.9673 -5.9379 13 8 0.8628 6.2574 -7.1666 14 6 -0.1357 5.5537 -3.5175 15 6 0.3283 4.9015 -2.3936 16 6 2.0323 -0.7105 -1.2304 17 8 3.2311 -0.8223 -1.4231 18 8 1.2401 -1.1743 -2.0327 19 6 2.0323 -0.7104 1.2305 20 6 2.8317 -0.0402 2.1376 21 6 3.2885 -0.6904 3.2687 22 6 2.9545 -2.0138 3.4876 23 6 2.1595 -2.6855 2.5779 24 6 1.6984 -2.0339 1.4493 25 1 -0.3633 0.5138 -0.8900 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5138 0.8899 28 1 3.1300 1.4425 0.0005 29 1 1.6766 1.9564 0.8899 30 1 1.6758 4.0337 -0.3094 31 1 3.1295 3.5204 -1.1990 32 1 3.2363 3.6920 -3.6122 33 1 2.4211 4.8417 -5.6283 34 1 -1.3832 7.3925 -6.7735 35 1 0.4602 6.7403 -7.9014 36 1 -1.0800 6.0770 -3.4880 37 1 -0.2535 4.9149 -1.4839 38 1 3.0959 0.9926 1.9646 39 1 3.9099 -0.1657 3.9793 40 1 3.3152 -2.5231 4.3691 41 1 1.8989 -3.7196 2.7486 42 1 1.0779 -2.5589 0.7382 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) 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 REAL300018011847.mol2 43 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 22:52:07 Heat of formation + Delta-G solvation = 85.255668 kcal Electronic energy + Delta-G solvation = -26152.487713 eV Core-core repulsion = 22221.188944 eV Total energy + Delta-G solvation = -3931.298769 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 1.08 seconds Orbital eigenvalues (eV) -42.39872 -41.09324 -39.65844 -39.01226 -35.45412 -35.00371 -33.28632 -32.96022 -32.94310 -32.62496 -31.87446 -30.32914 -28.03774 -26.70469 -24.79498 -24.44959 -23.28674 -22.96569 -22.49552 -19.94631 -19.58873 -18.71817 -17.97251 -17.10120 -16.95203 -16.81932 -16.62869 -16.25842 -15.98675 -15.81547 -15.60553 -15.36736 -15.33977 -15.21459 -15.02494 -14.64790 -14.29641 -14.15026 -13.75329 -13.67693 -13.42796 -13.30918 -13.06715 -12.85728 -12.65051 -12.52196 -11.79441 -11.74264 -11.41838 -11.31286 -10.92354 -10.79770 -10.32482 -10.31697 -10.23231 -9.98735 -9.79499 -9.21541 -6.69803 -2.91431 -0.96468 -0.43592 0.46767 0.51928 1.04764 1.87424 2.55151 2.70639 2.74846 2.89212 3.06038 3.16527 3.22159 3.31478 3.41129 3.50942 3.78696 3.91207 3.95589 4.03887 4.15231 4.18257 4.20341 4.25278 4.29061 4.33761 4.45417 4.50595 4.54147 4.56943 4.63868 4.68418 4.69698 4.79926 4.81675 4.98266 5.01779 5.13441 5.17358 5.39092 5.57874 5.66068 5.69344 6.15158 6.27112 6.45280 8.09532 8.31519 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.134 4.134 2 C -0.105 4.105 3 C 0.025 3.975 4 N -0.510 5.510 5 H 0.425 0.575 6 H 0.437 0.563 7 C 0.052 3.948 8 C -0.114 4.114 9 C -0.026 4.026 10 C -0.124 4.124 11 C 0.329 3.671 12 O -0.742 6.742 13 O -0.753 6.753 14 C -0.115 4.115 15 C -0.010 4.010 16 C 0.475 3.525 17 O -0.719 6.719 18 O -0.724 6.724 19 C -0.058 4.058 20 C -0.118 4.118 21 C -0.120 4.120 22 C -0.139 4.139 23 C -0.136 4.136 24 C -0.144 4.144 25 H 0.077 0.923 26 H 0.025 0.975 27 H 0.100 0.900 28 H 0.143 0.857 29 H 0.194 0.806 30 H 0.206 0.794 31 H 0.173 0.827 32 H 0.210 0.790 33 H 0.165 0.835 34 H 0.335 0.665 35 H 0.333 0.667 36 H 0.177 0.823 37 H 0.238 0.762 38 H 0.178 0.822 39 H 0.154 0.846 40 H 0.134 0.866 41 H 0.118 0.882 42 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.811 13.409 15.657 20.630 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 -0.191 4.191 2 C -0.107 4.107 3 C -0.097 4.097 4 N -0.002 5.002 5 H 0.257 0.743 6 H 0.272 0.728 7 C -0.068 4.068 8 C -0.115 4.115 9 C -0.044 4.044 10 C -0.141 4.141 11 C 0.323 3.677 12 O -0.574 6.574 13 O -0.585 6.585 14 C -0.133 4.133 15 C -0.027 4.027 16 C 0.312 3.688 17 O -0.636 6.636 18 O -0.641 6.641 19 C -0.059 4.059 20 C -0.135 4.135 21 C -0.137 4.137 22 C -0.157 4.157 23 C -0.154 4.154 24 C -0.162 4.162 25 H 0.096 0.904 26 H 0.044 0.956 27 H 0.119 0.881 28 H 0.161 0.839 29 H 0.212 0.788 30 H 0.223 0.777 31 H 0.191 0.809 32 H 0.227 0.773 33 H 0.182 0.818 34 H 0.170 0.830 35 H 0.168 0.832 36 H 0.194 0.806 37 H 0.254 0.746 38 H 0.196 0.804 39 H 0.171 0.829 40 H 0.152 0.848 41 H 0.136 0.864 42 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges 1.645 12.616 16.819 21.089 hybrid contribution -1.366 0.034 -3.506 3.762 sum 0.280 12.650 13.313 18.367 Atomic orbital electron populations 1.21807 0.91331 1.02799 1.03146 1.20898 0.98064 0.96206 0.95572 1.23836 1.05894 0.91000 0.88959 1.44296 1.21319 1.15990 1.18553 0.74320 0.72767 1.22926 1.07679 0.77184 0.98969 1.20441 0.95064 1.00361 0.95600 1.21861 1.01832 0.94309 0.86391 1.22027 0.92826 0.96132 1.03121 1.29150 0.92311 0.91534 0.54658 1.93363 1.53511 1.78823 1.31678 1.93386 1.50812 1.77217 1.37085 1.22200 1.03656 1.01367 0.86032 1.22013 0.94804 0.90576 0.95302 1.18953 0.85450 0.79899 0.84458 1.90757 1.22447 1.68704 1.81726 1.90774 1.62166 1.58660 1.52518 1.19398 0.98193 0.93656 0.94661 1.21482 0.96675 1.02070 0.93260 1.21580 0.99367 0.94410 0.98368 1.21455 0.98333 0.96222 0.99646 1.21286 0.98920 1.00291 0.94938 1.21037 1.01496 0.96165 0.97518 0.90408 0.95591 0.88103 0.83894 0.78841 0.77659 0.80894 0.77332 0.81777 0.83012 0.83214 0.80592 0.74553 0.80449 0.82860 0.84805 0.86431 0.89686 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 -0.13 0.97 7.22 71.98 0.52 1.49 16 2 C -0.10 0.47 0.60 -53.67 -0.03 0.44 16 3 C 0.03 -0.66 3.01 86.30 0.26 -0.40 16 4 N -0.51 17.68 1.66 -517.93 -0.86 16.82 16 5 H 0.43 -11.58 7.57 -89.69 -0.68 -12.26 16 6 H 0.44 -16.98 6.78 -89.70 -0.61 -17.59 16 7 C 0.05 -2.29 5.50 85.56 0.47 -1.82 16 8 C -0.11 3.99 5.36 -19.80 -0.11 3.88 16 9 C -0.03 0.71 9.68 22.24 0.22 0.93 16 10 C -0.12 1.66 9.75 22.49 0.22 1.88 16 11 C 0.33 -1.97 9.80 22.82 0.22 -1.75 16 12 O -0.74 -13.09 17.25 -127.47 -2.20 -15.29 16 13 O -0.75 -14.74 17.25 -127.47 -2.20 -16.94 16 14 C -0.12 2.00 9.75 22.48 0.22 2.22 16 15 C -0.01 0.32 9.68 22.24 0.22 0.54 16 16 C 0.47 7.41 5.19 71.24 0.37 7.78 16 17 O -0.72 -17.98 17.70 19.04 0.34 -17.65 16 18 O -0.72 -19.15 16.88 19.06 0.32 -18.83 16 19 C -0.06 -0.08 4.66 -19.86 -0.09 -0.17 16 20 C -0.12 0.78 8.98 22.27 0.20 0.98 16 21 C -0.12 0.42 10.05 22.27 0.22 0.64 16 22 C -0.14 -0.28 10.05 22.27 0.22 -0.06 16 23 C -0.14 -1.01 10.05 22.27 0.22 -0.78 16 24 C -0.14 -1.45 8.82 22.27 0.20 -1.26 16 25 H 0.08 -1.02 6.61 -2.39 -0.02 -1.04 16 26 H 0.02 0.13 7.35 -2.39 -0.02 0.12 16 27 H 0.10 -1.63 8.14 -2.39 -0.02 -1.65 16 28 H 0.14 -3.64 7.44 -2.39 -0.02 -3.66 16 29 H 0.19 -7.44 7.53 -2.39 -0.02 -7.46 16 30 H 0.21 -10.98 8.08 -2.39 -0.02 -11.00 16 31 H 0.17 -8.02 8.08 -2.39 -0.02 -8.04 16 32 H 0.21 -6.79 8.06 -2.91 -0.02 -6.81 16 33 H 0.16 -1.36 7.77 -2.91 -0.02 -1.38 16 34 H 0.33 5.12 8.90 -74.05 -0.66 4.46 16 35 H 0.33 5.59 8.90 -74.05 -0.66 4.93 16 36 H 0.18 -2.52 7.77 -2.91 -0.02 -2.54 16 37 H 0.24 -10.35 8.06 -2.91 -0.02 -10.38 16 38 H 0.18 -3.49 5.89 -2.91 -0.02 -3.51 16 39 H 0.15 -1.51 8.06 -2.91 -0.02 -1.53 16 40 H 0.13 -0.20 8.06 -2.91 -0.02 -0.23 16 41 H 0.12 0.72 8.06 -2.91 -0.02 0.70 16 42 H 0.08 1.36 7.58 -2.91 -0.02 1.34 16 Total: 0.00 -110.86 353.57 -3.98 -114.84 By element: Atomic # 1 Polarization: -74.58 SS G_CDS: -2.94 Total: -77.51 kcal Atomic # 6 Polarization: 10.99 SS G_CDS: 3.55 Total: 14.54 kcal Atomic # 7 Polarization: 17.68 SS G_CDS: -0.86 Total: 16.82 kcal Atomic # 8 Polarization: -64.96 SS G_CDS: -3.74 Total: -68.69 kcal Total: -110.86 -3.98 -114.84 kcal The number of atoms in the molecule is 42 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. REAL300018011847.mol2 43 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 200.099 kcal (2) G-P(sol) polarization free energy of solvation -110.859 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 89.240 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.985 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.844 kcal (6) G-S(sol) free energy of system = (1) + (5) 85.256 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.09 seconds