Wall clock time and date at job start Fri Jan 17 2020 00:15:10 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 O 2 2 C 1.22348 * 1 3 3 O 1.22340 * 119.99887 * 2 1 4 4 C 1.47235 * 119.99805 * 179.97438 * 2 1 3 5 5 C 1.40266 * 119.83302 * 180.02562 * 4 2 1 6 6 C 1.36295 * 120.25141 * 180.02562 * 5 4 2 7 7 C 1.39699 * 119.93258 * 359.74012 * 6 5 4 8 8 C 1.46530 * 134.14124 * 179.57138 * 7 6 5 9 9 C 1.34240 * 106.22579 * 180.46711 * 8 7 6 10 10 C 1.50704 * 124.90725 * 180.22637 * 9 8 7 11 11 C 1.52996 * 109.47082 * 90.00171 * 10 9 8 12 12 N 1.46899 * 109.47039 * 179.97438 * 11 10 9 13 13 H 1.00904 * 109.47159 * 300.00266 * 12 11 10 14 14 H 1.00902 * 109.47089 * 60.00284 * 12 11 10 15 15 C 1.46900 * 109.47277 * 180.02562 * 12 11 10 16 16 C 1.50704 * 109.47320 * 180.02562 * 15 12 11 17 17 C 1.38362 * 119.87558 * 269.72596 * 16 15 12 18 18 C 1.37981 * 120.11882 * 179.76396 * 17 16 15 19 19 C 1.39388 * 119.87388 * 0.53092 * 18 17 16 20 Xx 1.57006 * 120.11995 * 179.70035 * 19 18 17 21 20 O 1.41997 * 119.99897 * 180.02562 * 20 19 18 22 21 O 1.42002 * 119.99896 * 0.02562 * 20 19 18 23 22 C 1.39389 * 119.76285 * 359.72313 * 19 18 17 24 23 C 1.37978 * 119.87401 * 0.02562 * 23 19 18 25 24 O 1.34302 * 110.18880 * 0.23075 * 9 8 7 26 25 C 1.34901 * 110.86133 * 359.97438 * 25 9 8 27 26 C 1.38416 * 133.33819 * 179.97438 * 26 25 9 28 27 H 1.07993 * 119.87589 * 359.97438 * 5 4 2 29 28 H 1.07997 * 120.03497 * 179.97438 * 6 5 4 30 29 H 1.08002 * 126.88905 * 0.73602 * 8 7 6 31 30 H 1.09000 * 109.47157 * 210.00361 * 10 9 8 32 31 H 1.08997 * 109.47055 * 330.00131 * 10 9 8 33 32 H 1.09000 * 109.47279 * 300.00115 * 11 10 9 34 33 H 1.08997 * 109.47208 * 60.00054 * 11 10 9 35 34 H 1.09000 * 109.47118 * 300.00187 * 15 12 11 36 35 H 1.08997 * 109.47131 * 59.99979 * 15 12 11 37 36 H 1.07995 * 119.94491 * 0.02562 * 17 16 15 38 37 H 1.08002 * 120.06251 * 180.23248 * 18 17 16 39 38 H 0.96701 * 113.99458 * 179.97438 * 21 20 19 40 39 H 0.96696 * 114.00094 * 179.97438 * 22 20 19 41 40 H 1.07997 * 120.06423 * 180.02562 * 23 19 18 42 41 H 1.07996 * 119.93809 * 179.97438 * 24 23 19 43 42 H 1.07995 * 120.15183 * 0.02562 * 27 26 25 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 1.2235 0.0000 0.0000 3 8 1.8352 1.0595 0.0000 4 6 1.9596 -1.2751 0.0006 5 6 3.3623 -1.2711 0.0011 6 6 4.0523 -2.4464 0.0011 7 6 3.3612 -3.6605 0.0061 8 6 3.7701 -5.0676 -0.0003 9 6 2.6371 -5.7875 -0.0006 10 6 2.5720 -7.2931 -0.0015 11 6 2.5501 -7.8034 1.4407 12 7 2.4860 -9.2710 1.4398 13 1 1.6482 -9.5709 0.9641 14 1 3.2943 -9.6427 0.9638 15 6 2.4643 -9.7611 2.8245 16 6 2.3992 -11.2667 2.8237 17 6 1.1708 -11.9034 2.8286 18 6 1.1053 -13.2817 2.8229 19 6 2.2797 -14.0325 2.8234 20 8 3.4099 -16.3635 2.8252 21 8 0.9526 -16.2574 2.8236 22 6 3.5145 -13.3858 2.8238 23 6 3.5682 -12.0071 2.8243 24 8 1.5699 -4.9721 -0.0002 25 6 1.9535 -3.6788 0.0010 26 6 1.2584 -2.4818 0.0014 27 1 3.8975 -0.3331 0.0007 28 1 5.1323 -2.4393 0.0011 29 1 4.7806 -5.4490 0.0000 30 1 1.6672 -7.6174 -0.5155 31 1 3.4454 -7.6942 -0.5156 32 1 3.4549 -7.4792 1.9547 33 1 1.6767 -7.4023 1.9548 34 1 3.3691 -9.4372 3.3388 35 1 1.5909 -9.3596 3.3384 36 1 0.2616 -11.3207 2.8326 37 1 0.1460 -13.7778 2.8230 38 1 3.2673 -17.3200 2.8259 39 1 1.0121 -17.2225 2.8237 40 1 4.4274 -13.9628 2.8238 41 1 4.5243 -11.5050 2.8250 42 1 0.1784 -2.4817 0.0011 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300018457576.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:15:10 Heat of formation + Delta-G solvation = 79.132074 kcal Electronic energy + Delta-G solvation = -27073.466558 eV Core-core repulsion = 22722.305397 eV Total energy + Delta-G solvation = -4351.161162 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 328.141 amu Computer time = 1.16 seconds Orbital eigenvalues (eV) -43.48224 -41.80764 -40.20236 -39.96387 -38.09806 -35.15701 -34.95303 -33.49062 -33.18697 -32.91105 -32.60121 -32.17255 -31.43608 -29.23869 -26.88215 -25.24267 -24.41406 -23.95936 -23.47602 -22.66716 -22.20635 -20.35313 -19.90122 -18.50684 -18.15711 -17.96599 -17.45586 -17.05968 -16.88697 -16.74317 -16.40355 -16.19972 -15.79419 -15.75539 -15.66754 -15.31575 -15.18817 -15.05186 -14.93684 -14.65916 -14.60413 -14.36306 -13.77101 -13.52066 -13.43217 -13.34001 -13.00475 -12.99364 -12.59902 -12.18979 -12.00135 -11.40554 -11.30447 -11.03103 -10.86522 -10.75460 -10.56445 -10.44843 -10.31849 -9.98967 -9.68732 -9.07823 -6.70117 -2.83203 -0.92460 -0.39122 -0.30407 0.29684 1.01124 1.33641 1.68430 1.93172 2.45107 2.71990 2.74780 3.04788 3.10932 3.32086 3.35986 3.44254 3.51956 3.57522 3.63608 3.66650 3.94596 4.04407 4.06882 4.11880 4.22906 4.24871 4.29845 4.36247 4.42205 4.48103 4.55951 4.60195 4.67524 4.72620 4.75775 4.83771 4.86810 4.95672 5.01592 5.10078 5.12575 5.27508 5.54763 5.60994 5.64789 6.18111 6.25222 6.43193 7.74955 8.09638 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.727 6.727 2 C 0.496 3.504 3 O -0.724 6.724 4 C -0.152 4.152 5 C -0.113 4.113 6 C -0.075 4.075 7 C -0.133 4.133 8 C -0.183 4.183 9 C 0.028 3.972 10 C -0.065 4.065 11 C 0.009 3.991 12 N -0.492 5.492 13 H 0.445 0.555 14 H 0.449 0.551 15 C 0.056 3.944 16 C -0.104 4.104 17 C -0.017 4.017 18 C -0.126 4.126 19 C 0.325 3.675 20 O -0.751 6.751 21 O -0.755 6.755 22 C -0.123 4.123 23 C -0.012 4.012 24 O -0.198 6.198 25 C 0.035 3.965 26 C -0.083 4.083 27 H 0.114 0.886 28 H 0.167 0.833 29 H 0.208 0.792 30 H 0.122 0.878 31 H 0.158 0.842 32 H 0.161 0.839 33 H 0.138 0.862 34 H 0.184 0.816 35 H 0.173 0.827 36 H 0.224 0.776 37 H 0.162 0.838 38 H 0.334 0.666 39 H 0.333 0.667 40 H 0.166 0.834 41 H 0.232 0.768 42 H 0.113 0.887 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.933 -39.079 7.900 41.617 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 -0.645 6.645 2 C 0.336 3.664 3 O -0.643 6.643 4 C -0.154 4.154 5 C -0.132 4.132 6 C -0.093 4.093 7 C -0.134 4.134 8 C -0.202 4.202 9 C -0.019 4.019 10 C -0.102 4.102 11 C -0.114 4.114 12 N 0.014 4.986 13 H 0.281 0.719 14 H 0.285 0.715 15 C -0.065 4.065 16 C -0.104 4.104 17 C -0.035 4.035 18 C -0.143 4.143 19 C 0.319 3.681 20 O -0.583 6.583 21 O -0.587 6.587 22 C -0.140 4.140 23 C -0.029 4.029 24 O -0.100 6.100 25 C -0.012 4.012 26 C -0.102 4.102 27 H 0.132 0.868 28 H 0.185 0.815 29 H 0.225 0.775 30 H 0.140 0.860 31 H 0.175 0.825 32 H 0.179 0.821 33 H 0.157 0.843 34 H 0.201 0.799 35 H 0.191 0.809 36 H 0.240 0.760 37 H 0.180 0.820 38 H 0.169 0.831 39 H 0.168 0.832 40 H 0.183 0.817 41 H 0.248 0.752 42 H 0.131 0.869 Dipole moment (debyes) X Y Z Total from point charges 11.525 -37.073 8.159 39.671 hybrid contribution -0.709 -2.403 -0.432 2.542 sum 10.816 -39.476 7.727 41.654 Atomic orbital electron populations 1.90677 1.19328 1.91514 1.63010 1.17517 0.85918 0.87151 0.75819 1.90690 1.74292 1.36399 1.62873 1.21595 0.96097 0.95696 1.01991 1.21054 0.92434 0.99840 0.99822 1.20512 1.01223 0.89029 0.98538 1.20582 0.91957 0.96654 1.04233 1.22729 1.01710 0.86982 1.08760 1.22857 0.82882 0.94578 1.01624 1.20834 1.10070 0.81339 0.97940 1.23649 1.12517 0.76630 0.98621 1.43888 1.23608 1.14473 1.16646 0.71948 0.71471 1.22678 1.15373 0.86417 0.82060 1.20402 0.91667 0.97196 1.01171 1.21955 1.02323 0.85567 0.93619 1.22163 0.98573 0.92704 1.00862 1.29205 0.97121 0.31881 1.09848 1.93336 1.41042 1.23914 1.99987 1.93342 1.42082 1.23259 1.99987 1.22213 0.96656 0.94497 1.00665 1.22005 1.03184 0.84463 0.93276 1.83892 1.36342 1.13130 1.76683 1.19047 0.93566 0.83245 1.05326 1.19923 0.99819 0.88268 1.02178 0.86832 0.81539 0.77549 0.85954 0.82465 0.82103 0.84343 0.79901 0.80897 0.75958 0.82048 0.83135 0.83206 0.81679 0.75170 0.86913 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 O -0.73 -42.66 17.21 17.62 0.30 -42.36 16 2 C 0.50 26.38 7.99 70.19 0.56 26.95 16 3 O -0.72 -42.97 17.21 17.64 0.30 -42.67 16 4 C -0.15 -5.37 5.87 -20.10 -0.12 -5.49 16 5 C -0.11 -2.90 9.52 22.31 0.21 -2.69 16 6 C -0.08 -0.80 10.03 22.17 0.22 -0.58 16 7 C -0.13 -0.51 6.40 -20.14 -0.13 -0.64 16 8 C -0.18 2.78 11.00 23.52 0.26 3.04 16 9 C 0.03 -0.61 6.49 24.77 0.16 -0.45 16 10 C -0.07 2.93 5.95 29.85 0.18 3.11 16 11 C 0.01 -0.51 5.35 86.30 0.46 -0.05 16 12 N -0.49 33.85 1.74 -517.94 -0.90 32.94 16 13 H 0.45 -31.89 8.66 -89.69 -0.78 -32.67 16 14 H 0.45 -33.20 8.67 -89.69 -0.78 -33.98 16 15 C 0.06 -3.68 5.50 85.56 0.47 -3.21 16 16 C -0.10 5.58 5.36 -19.80 -0.11 5.47 16 17 C -0.02 0.79 9.68 22.24 0.22 1.01 16 18 C -0.13 3.50 9.75 22.49 0.22 3.72 16 19 C 0.32 -5.73 9.80 22.82 0.22 -5.51 16 20 O -0.75 -8.00 17.25 -127.47 -2.20 -10.19 16 21 O -0.75 -8.51 17.25 -127.47 -2.20 -10.71 16 22 C -0.12 3.56 9.75 22.49 0.22 3.78 16 23 C -0.01 0.57 9.68 22.24 0.22 0.79 16 24 O -0.20 0.92 10.58 -8.44 -0.09 0.83 16 25 C 0.04 0.35 7.40 22.94 0.17 0.52 16 26 C -0.08 -2.10 9.61 22.63 0.22 -1.89 16 27 H 0.11 3.30 7.62 -2.91 -0.02 3.28 16 28 H 0.17 0.26 8.06 -2.91 -0.02 0.24 16 29 H 0.21 -5.24 8.06 -2.91 -0.02 -5.26 16 30 H 0.12 -5.66 8.14 -2.39 -0.02 -5.68 16 31 H 0.16 -8.17 8.14 -2.39 -0.02 -8.19 16 32 H 0.16 -9.61 8.14 -2.39 -0.02 -9.63 16 33 H 0.14 -7.63 8.14 -2.39 -0.02 -7.65 16 34 H 0.18 -12.60 8.08 -2.39 -0.02 -12.62 16 35 H 0.17 -11.55 8.08 -2.39 -0.02 -11.57 16 36 H 0.22 -12.00 8.06 -2.91 -0.02 -12.02 16 37 H 0.16 -3.49 7.77 -2.91 -0.02 -3.51 16 38 H 0.33 3.05 8.90 -74.06 -0.66 2.39 16 39 H 0.33 3.21 8.90 -74.06 -0.66 2.56 16 40 H 0.17 -3.86 7.77 -2.91 -0.02 -3.88 16 41 H 0.23 -13.13 8.06 -2.91 -0.02 -13.15 16 42 H 0.11 3.22 7.62 -2.91 -0.02 3.19 16 Total: 0.00 -188.11 373.25 -4.30 -192.41 By element: Atomic # 1 Polarization: -144.97 SS G_CDS: -3.17 Total: -148.15 kcal Atomic # 6 Polarization: 24.24 SS G_CDS: 3.65 Total: 27.89 kcal Atomic # 7 Polarization: 33.85 SS G_CDS: -0.90 Total: 32.94 kcal Atomic # 8 Polarization: -101.22 SS G_CDS: -3.88 Total: -105.10 kcal Total: -188.11 -4.30 -192.41 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. REAL300018457576.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 271.543 kcal (2) G-P(sol) polarization free energy of solvation -188.107 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.436 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.304 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -192.411 kcal (6) G-S(sol) free energy of system = (1) + (5) 79.132 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.16 seconds