Wall clock time and date at job start Fri Jan 17 2020 00:16:04 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 O 2 2 C 1.22342 * 1 3 3 O 1.22350 * 120.00055 * 2 1 4 4 C 1.47157 * 120.00452 * 180.02562 * 2 1 3 5 5 C 1.40031 * 120.16306 * 359.97438 * 4 2 1 6 6 C 1.38303 * 119.88458 * 180.02562 * 5 4 2 7 7 N 1.39932 * 119.88573 * 179.97438 * 6 5 4 8 8 C 1.46496 * 119.99950 * 0.02562 * 7 6 5 9 9 C 1.50693 * 109.47347 * 180.02562 * 8 7 6 10 10 C 1.38366 * 119.87727 * 269.72449 * 9 8 7 11 11 C 1.37978 * 120.12091 * 179.76205 * 10 9 8 12 12 C 1.39381 * 119.87755 * 0.53355 * 11 10 9 13 Xx 1.57004 * 120.12428 * 179.69978 * 12 11 10 14 13 O 1.41998 * 120.00391 * 180.02562 * 13 12 11 15 14 O 1.41999 * 119.99795 * 0.02562 * 13 12 11 16 15 C 1.39395 * 119.76053 * 359.72519 * 12 11 10 17 16 C 1.37976 * 119.86958 * 359.97438 * 16 12 11 18 17 C 1.39182 * 120.23222 * 359.97438 * 6 5 4 19 18 C 1.38343 * 120.32028 * 0.02562 * 18 6 5 20 19 C 1.39170 * 120.04224 * 0.02562 * 19 18 6 21 20 O 1.35765 * 120.09823 * 179.97438 * 20 19 18 22 21 C 1.35987 * 119.98848 * 0.02713 * 21 20 19 23 22 C 1.38462 * 120.10695 * 179.97438 * 22 21 20 24 23 C 1.38357 * 119.96613 * 180.02562 * 23 22 21 25 24 C 1.38170 * 120.14934 * 359.97438 * 24 23 22 26 25 C 1.38361 * 120.15842 * 359.97438 * 25 24 23 27 26 C 1.38468 * 119.96353 * 0.02562 * 26 25 24 28 27 O 1.36005 * 120.12855 * 179.97438 * 27 26 25 29 28 H 1.08004 * 120.05929 * 359.97438 * 5 4 2 30 29 H 0.96998 * 120.00245 * 180.02562 * 7 6 5 31 30 H 1.09011 * 109.47080 * 300.00743 * 8 7 6 32 31 H 1.09000 * 109.47142 * 60.00301 * 8 7 6 33 32 H 1.08000 * 119.94200 * 0.02562 * 10 9 8 34 33 H 1.08000 * 120.05967 * 180.23055 * 11 10 9 35 34 H 0.96693 * 114.00389 * 179.97438 * 14 13 12 36 35 H 0.96698 * 114.00014 * 179.97438 * 15 13 12 37 36 H 1.07995 * 120.06412 * 180.02562 * 16 12 11 38 37 H 1.08001 * 119.93570 * 180.02562 * 17 16 12 39 38 H 1.08002 * 119.84062 * 180.02562 * 18 6 5 40 39 H 1.08005 * 120.01878 * 0.04047 * 23 22 21 41 40 H 1.08000 * 119.92543 * 179.97438 * 24 23 22 42 41 H 1.08002 * 119.92744 * 179.97438 * 25 24 23 43 42 H 1.07996 * 120.02218 * 180.02562 * 26 25 24 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 1.2234 0.0000 0.0000 3 8 1.8352 1.0596 0.0000 4 6 1.9593 -1.2744 -0.0006 5 6 1.2627 -2.4891 -0.0006 6 6 1.9601 -3.6834 -0.0006 7 7 1.2640 -4.8973 0.0000 8 6 -0.2009 -4.9016 0.0000 9 6 -0.6991 -6.3238 0.0012 10 6 -0.9324 -6.9735 -1.1979 11 6 -1.3839 -8.2773 -1.2027 12 6 -1.6156 -8.9362 0.0035 13 8 -2.3718 -11.0862 1.2352 14 8 -2.3712 -11.0885 -1.2243 15 6 -1.3840 -8.2752 1.2087 16 6 -0.9266 -6.9735 1.2016 17 6 3.3519 -3.6822 -0.0011 18 6 4.0493 -2.4874 -0.0011 19 6 3.3600 -1.2783 0.0000 20 8 4.0432 -0.1051 0.0005 21 6 5.4031 -0.1105 -0.0006 22 6 6.1023 1.0846 -0.0006 23 6 7.4859 1.0758 -0.0022 24 6 8.1722 -0.1234 -0.0033 25 6 7.4792 -1.3209 -0.0023 26 6 6.0945 -1.3187 -0.0006 27 8 5.4099 -2.4938 -0.0001 28 1 0.1827 -2.4934 0.0003 29 1 1.7515 -5.7359 0.0003 30 1 -0.5658 -4.3883 0.8897 31 1 -0.5658 -4.3893 -0.8903 32 1 -0.7568 -6.4606 -2.1320 33 1 -1.5621 -8.7847 -2.1393 34 1 -2.6909 -11.9934 1.1349 35 1 -2.6896 -11.9958 -1.1224 36 1 -1.5615 -8.7812 2.1461 37 1 -0.7464 -6.4604 2.1347 38 1 3.8902 -4.6185 -0.0015 39 1 5.5680 2.0233 0.0009 40 1 8.0306 2.0083 -0.0027 41 1 9.2522 -0.1261 -0.0050 42 1 8.0178 -2.2570 -0.0027 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018465683.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 00:16:04 Heat of formation + Delta-G solvation = -15.463207 kcal Electronic energy + Delta-G solvation = -32669.762382 eV Core-core repulsion = 27780.332006 eV Total energy + Delta-G solvation = -4889.430376 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 365.117 amu Computer time = 1.45 seconds Orbital eigenvalues (eV) -43.05786 -41.16418 -40.36636 -39.42085 -38.84609 -38.60503 -36.07736 -34.86921 -33.22676 -32.94492 -32.85357 -32.56038 -32.34763 -31.34019 -30.62651 -28.96595 -26.85047 -25.29859 -24.98186 -24.23520 -23.69571 -22.58132 -21.53364 -21.34259 -20.22892 -18.62715 -18.20499 -17.98890 -17.63706 -17.01296 -16.85675 -16.64094 -16.35355 -16.14954 -15.98319 -15.85283 -15.70255 -15.63402 -15.53888 -15.34495 -15.25828 -15.13911 -15.07462 -14.93485 -14.65526 -14.39767 -14.15068 -13.71281 -13.60121 -13.24054 -12.93576 -12.79951 -12.62154 -12.48816 -11.80248 -11.33252 -11.23534 -10.92628 -10.70533 -10.70208 -10.35473 -10.24016 -10.22691 -10.20025 -9.80526 -9.71633 -9.10011 -8.07716 -6.61263 -2.89567 -0.74725 -0.33686 -0.17525 -0.06978 0.27171 0.63170 1.44946 1.81322 2.02274 2.36523 2.59777 2.70098 2.84208 3.05587 3.17998 3.22019 3.43441 3.56011 3.57799 3.64539 3.95984 3.98555 4.06752 4.19743 4.24137 4.27896 4.36338 4.38399 4.42621 4.44569 4.58484 4.58769 4.69365 4.72598 4.86007 4.89179 4.94752 5.05207 5.07609 5.14654 5.17131 5.19265 5.41291 5.42939 5.77669 5.99086 6.13143 6.38662 6.56650 6.73207 6.82401 7.87391 8.29073 Molecular weight = 365.12amu Principal moments of inertia in cm(-1) A = 0.015029 B = 0.002021 C = 0.001836 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1862.609318 B =13850.670535 C =15246.951543 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.504 3.496 3 O -0.710 6.710 4 C -0.124 4.124 5 C -0.146 4.146 6 C 0.235 3.765 7 N -0.722 5.722 8 C 0.158 3.842 9 C -0.074 4.074 10 C -0.028 4.028 11 C -0.104 4.104 12 C 0.326 3.674 13 O -0.744 6.744 14 O -0.744 6.744 15 C -0.104 4.104 16 C -0.028 4.028 17 C -0.152 4.152 18 C 0.070 3.930 19 C -0.003 4.003 20 O -0.247 6.247 21 C 0.011 3.989 22 C -0.133 4.133 23 C -0.094 4.094 24 C -0.103 4.103 25 C -0.097 4.097 26 C 0.013 3.987 27 O -0.244 6.244 28 H 0.143 0.857 29 H 0.418 0.582 30 H 0.089 0.911 31 H 0.089 0.911 32 H 0.203 0.797 33 H 0.179 0.821 34 H 0.333 0.667 35 H 0.333 0.667 36 H 0.179 0.821 37 H 0.203 0.797 38 H 0.180 0.820 39 H 0.125 0.875 40 H 0.174 0.826 41 H 0.186 0.814 42 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.777 -13.495 -0.013 17.270 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 -0.639 6.639 2 C 0.342 3.658 3 O -0.627 6.627 4 C -0.127 4.127 5 C -0.169 4.169 6 C 0.131 3.869 7 N -0.356 5.356 8 C 0.035 3.965 9 C -0.075 4.075 10 C -0.045 4.045 11 C -0.121 4.121 12 C 0.321 3.679 13 O -0.576 6.576 14 O -0.576 6.576 15 C -0.121 4.121 16 C -0.045 4.045 17 C -0.174 4.174 18 C 0.026 3.974 19 C -0.048 4.048 20 O -0.158 6.158 21 C -0.032 4.032 22 C -0.151 4.151 23 C -0.112 4.112 24 C -0.121 4.121 25 C -0.115 4.115 26 C -0.030 4.030 27 O -0.156 6.156 28 H 0.161 0.839 29 H 0.256 0.744 30 H 0.107 0.893 31 H 0.107 0.893 32 H 0.220 0.780 33 H 0.196 0.804 34 H 0.168 0.832 35 H 0.168 0.832 36 H 0.196 0.804 37 H 0.220 0.780 38 H 0.197 0.803 39 H 0.143 0.857 40 H 0.191 0.809 41 H 0.203 0.797 42 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 10.873 -11.647 -0.013 15.933 hybrid contribution -1.450 -2.310 0.003 2.727 sum 9.423 -13.957 -0.010 16.840 Atomic orbital electron populations 1.90643 1.18431 1.91253 1.63556 1.17161 0.85807 0.86528 0.76260 1.90722 1.74296 1.35970 1.61709 1.21286 0.90363 0.99235 1.01829 1.20711 1.00529 0.88571 1.07101 1.16905 0.89370 0.86343 0.94256 1.44230 1.04536 1.03778 1.83064 1.20368 0.80045 0.91032 1.05082 1.20388 0.97650 0.96261 0.93155 1.21601 0.94529 0.87086 1.01318 1.21928 0.99349 0.92528 0.98308 1.28988 1.02143 0.40789 0.96016 1.93437 1.91541 1.31774 1.40839 1.93438 1.91578 1.31747 1.40830 1.21930 0.99317 0.92526 0.98336 1.21600 0.94469 0.87172 1.01301 1.19815 0.91587 0.95717 1.10326 1.18763 0.81268 0.93304 1.04064 1.19357 0.91831 0.83991 1.09642 1.84575 1.16453 1.29281 1.85499 1.19995 0.82048 0.96341 1.04866 1.20706 0.95673 0.94875 1.03876 1.21431 0.90626 1.01093 0.98026 1.21508 1.02190 0.89646 0.98711 1.20805 0.87379 1.02053 1.01308 1.19507 0.93695 0.82446 1.07379 1.84093 1.15841 1.28955 1.86674 0.83931 0.74356 0.89282 0.89272 0.78034 0.80351 0.83232 0.83231 0.80354 0.78041 0.80289 0.85717 0.80863 0.79650 0.81331 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 -0.72 -51.36 17.24 17.63 0.30 -51.06 16 2 C 0.50 34.66 8.00 70.16 0.56 35.22 16 3 O -0.71 -53.85 16.03 24.32 0.39 -53.46 16 4 C -0.12 -6.65 5.88 -20.06 -0.12 -6.77 16 5 C -0.15 -5.75 8.86 22.72 0.20 -5.55 16 6 C 0.23 6.30 6.65 38.09 0.25 6.56 16 7 N -0.72 -9.93 5.73 -343.20 -1.97 -11.89 16 8 C 0.16 1.60 5.03 85.63 0.43 2.03 16 9 C -0.07 -0.35 5.25 -19.80 -0.10 -0.46 16 10 C -0.03 -0.11 9.68 22.24 0.22 0.11 16 11 C -0.10 -1.01 9.75 22.48 0.22 -0.79 16 12 C 0.33 5.35 9.80 22.82 0.22 5.57 16 13 O -0.74 -25.59 17.25 -127.47 -2.20 -27.79 16 14 O -0.74 -25.59 17.25 -127.47 -2.20 -27.79 16 15 C -0.10 -1.01 9.75 22.49 0.22 -0.79 16 16 C -0.03 -0.11 9.68 22.24 0.22 0.11 16 17 C -0.15 -4.26 9.81 22.52 0.22 -4.04 16 18 C 0.07 2.72 6.70 22.52 0.15 2.87 16 19 C 0.00 -0.15 6.72 22.94 0.15 0.00 16 20 O -0.25 -13.57 7.98 -7.93 -0.06 -13.63 16 21 C 0.01 0.47 6.70 22.56 0.15 0.62 16 22 C -0.13 -4.64 9.98 22.35 0.22 -4.41 16 23 C -0.09 -2.12 10.04 22.28 0.22 -1.89 16 24 C -0.10 -1.89 10.04 22.28 0.22 -1.66 16 25 C -0.10 -2.31 9.99 22.35 0.22 -2.08 16 26 C 0.01 0.44 6.71 22.56 0.15 0.59 16 27 O -0.24 -8.72 9.94 -24.86 -0.25 -8.97 16 28 H 0.14 5.41 6.29 -2.91 -0.02 5.39 16 29 H 0.42 3.21 8.47 -92.71 -0.79 2.43 16 30 H 0.09 0.99 7.88 -2.38 -0.02 0.97 16 31 H 0.09 0.99 7.88 -2.39 -0.02 0.97 16 32 H 0.20 -0.17 8.06 -2.91 -0.02 -0.19 16 33 H 0.18 1.90 7.77 -2.91 -0.02 1.87 16 34 H 0.33 10.07 8.90 -74.06 -0.66 9.41 16 35 H 0.33 10.07 8.90 -74.06 -0.66 9.41 16 36 H 0.18 1.90 7.77 -2.91 -0.02 1.88 16 37 H 0.20 -0.16 8.06 -2.91 -0.02 -0.19 16 38 H 0.18 3.32 8.06 -2.91 -0.02 3.30 16 39 H 0.12 4.59 8.06 -2.91 -0.02 4.57 16 40 H 0.17 2.45 8.06 -2.91 -0.02 2.43 16 41 H 0.19 1.54 8.06 -2.91 -0.02 1.52 16 42 H 0.17 2.80 8.06 -2.91 -0.02 2.78 16 Total: -1.00 -118.48 376.73 -4.31 -122.79 By element: Atomic # 1 Polarization: 48.93 SS G_CDS: -2.37 Total: 46.56 kcal Atomic # 6 Polarization: 21.20 SS G_CDS: 4.04 Total: 25.24 kcal Atomic # 7 Polarization: -9.93 SS G_CDS: -1.97 Total: -11.89 kcal Atomic # 8 Polarization: -178.68 SS G_CDS: -4.01 Total: -182.69 kcal Total: -118.48 -4.31 -122.79 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. REAL300018465683.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 107.330 kcal (2) G-P(sol) polarization free energy of solvation -118.481 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -11.151 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.312 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.793 kcal (6) G-S(sol) free energy of system = (1) + (5) -15.463 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.45 seconds