Wall clock time and date at job start Thu Jan 16 2020 23:44:02 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 O 1.42904 * 1 3 3 C 1.36010 * 116.99823 * 2 1 4 4 C 1.37903 * 120.00486 * 359.97438 * 3 2 1 5 5 C 1.40036 * 119.85525 * 179.97438 * 4 3 2 6 6 C 1.47144 * 120.06957 * 180.02562 * 5 4 3 7 7 O 1.22352 * 119.99356 * 0.02562 * 6 5 4 8 8 O 1.22350 * 120.00439 * 180.02562 * 6 5 4 9 9 C 1.39889 * 119.87016 * 0.02562 * 5 4 3 10 10 C 1.37671 * 120.00315 * 359.97438 * 9 5 4 11 11 C 1.39069 * 120.14202 * 359.78645 * 10 9 5 12 12 N 1.39151 * 119.93203 * 180.23391 * 11 10 9 13 13 C 1.46491 * 119.99852 * 0.23364 * 12 11 10 14 14 C 1.50704 * 109.47157 * 180.02562 * 13 12 11 15 15 C 1.37957 * 120.06289 * 254.68597 * 14 13 12 16 16 C 1.38385 * 120.12083 * 179.72146 * 15 14 13 17 17 C 1.38353 * 120.24649 * 0.54777 * 16 15 14 18 18 C 1.37999 * 120.11946 * 359.72711 * 17 16 15 19 19 C 1.39372 * 119.87579 * 0.02562 * 18 17 16 20 Xx 1.56999 * 120.11692 * 180.02562 * 19 18 17 21 20 O 1.41999 * 119.99907 * 226.59894 * 20 19 18 22 21 O 1.41997 * 120.00089 * 46.60316 * 20 19 18 23 22 H 1.09007 * 109.47003 * 179.97438 * 1 2 3 24 23 H 1.09003 * 109.46758 * 60.00641 * 1 2 3 25 24 H 1.08992 * 109.47352 * 300.00305 * 1 2 3 26 25 H 1.07992 * 120.07061 * 359.96143 * 4 3 2 27 26 H 1.07998 * 120.00039 * 179.97438 * 9 5 4 28 27 H 1.07999 * 119.93176 * 180.02562 * 10 9 5 29 28 H 0.97003 * 119.99720 * 180.23822 * 12 11 10 30 29 H 1.08995 * 109.47520 * 299.99899 * 13 12 11 31 30 H 1.08998 * 109.47435 * 60.00134 * 13 12 11 32 31 H 1.07996 * 119.93502 * 359.97438 * 15 14 13 33 32 H 1.08000 * 119.87799 * 180.27683 * 16 15 14 34 33 H 1.07994 * 119.93874 * 179.74504 * 17 16 15 35 34 H 1.07998 * 120.06041 * 179.97438 * 18 17 16 36 35 H 0.96707 * 114.00042 * 5.57247 * 21 20 19 37 36 H 0.96695 * 114.00085 * 0.02562 * 22 20 19 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 8 1.4290 0.0000 0.0000 3 6 2.0465 1.2119 0.0000 4 6 1.2955 2.3685 -0.0005 5 6 1.9344 3.6146 0.0000 6 6 1.1377 4.8516 0.0000 7 8 -0.0844 4.7921 0.0000 8 8 1.6972 5.9397 0.0000 9 6 3.3317 3.6810 0.0006 10 6 4.0760 2.5228 0.0011 11 6 3.4418 1.2852 0.0056 12 7 4.1984 0.1173 0.0110 13 6 5.6613 0.1924 0.0172 14 6 6.2358 -1.2008 0.0216 15 6 6.7859 -1.7179 1.1763 16 6 7.3086 -2.9992 1.1833 17 6 7.2930 -3.7645 0.0308 18 6 6.7504 -3.2552 -1.1314 19 6 6.2180 -1.9673 -1.1428 20 8 5.9375 -0.0697 -2.8837 21 8 4.6997 -2.1662 -3.2322 22 1 -0.3633 -1.0277 -0.0005 23 1 -0.3633 0.5138 -0.8901 24 1 -0.3633 0.5138 0.8899 25 1 0.2170 2.3133 -0.0016 26 1 3.8267 4.6409 0.0006 27 1 5.1547 2.5754 0.0019 28 1 3.7570 -0.7465 0.0106 29 1 6.0018 0.7225 -0.8723 30 1 5.9941 0.7258 0.9076 31 1 6.8049 -1.1231 2.0775 32 1 7.7342 -3.4017 2.0906 33 1 7.7060 -4.7623 0.0407 34 1 6.7391 -3.8533 -2.0306 35 1 6.6190 0.3536 -2.3436 36 1 4.5298 -3.0446 -2.8654 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018290276.mol2 37 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 23:44:02 Heat of formation + Delta-G solvation = -25.400249 kcal Electronic energy + Delta-G solvation = -24346.053696 eV Core-core repulsion = 20416.005311 eV Total energy + Delta-G solvation = -3930.048384 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 0.89 seconds Orbital eigenvalues (eV) -42.44453 -40.69523 -40.10482 -39.25763 -37.37631 -35.27247 -33.71400 -32.02600 -31.98733 -31.34886 -31.19375 -30.76454 -28.70305 -27.55301 -24.66635 -23.90047 -23.52738 -22.28207 -21.41652 -19.93678 -18.81927 -18.22692 -17.51912 -17.46026 -17.11069 -16.83596 -16.56258 -16.01654 -15.96935 -15.92448 -15.55610 -15.38325 -14.88335 -14.54842 -14.28742 -14.06742 -13.99844 -13.72309 -13.52001 -13.20978 -13.01420 -12.85061 -12.46626 -12.41898 -11.59992 -10.66564 -10.51081 -10.39140 -10.31212 -10.25387 -10.19725 -9.47668 -9.42053 -9.37568 -8.66630 -6.38566 -1.80647 -0.53306 -0.31220 -0.19259 -0.03543 1.12393 1.35553 1.79050 2.39631 2.81517 2.95831 3.09733 3.20574 3.25634 3.30604 3.56563 3.72687 3.78688 3.96769 4.00358 4.04026 4.07667 4.10467 4.14674 4.20572 4.31228 4.51431 4.55084 4.59016 4.66130 4.74469 4.95190 5.03430 5.06868 5.14345 5.19963 5.23454 5.48517 5.55214 7.58465 7.60599 7.90284 7.90928 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.020149 B = 0.004365 C = 0.004195 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1389.279545 B = 6413.358465 C = 6673.178641 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.004 3.996 2 O -0.282 6.282 3 C 0.160 3.840 4 C -0.171 4.171 5 C -0.046 4.046 6 C 0.497 3.503 7 O -0.703 6.703 8 O -0.698 6.698 9 C -0.050 4.050 10 C -0.113 4.113 11 C 0.235 3.765 12 N -0.497 5.497 13 C 0.105 3.895 14 C -0.148 4.148 15 C -0.036 4.036 16 C -0.109 4.109 17 C -0.047 4.047 18 C -0.160 4.160 19 C 0.246 3.754 20 O -0.971 6.971 21 O -1.007 7.007 22 H 0.147 0.853 23 H 0.068 0.932 24 H 0.093 0.907 25 H 0.164 0.836 26 H 0.166 0.834 27 H 0.205 0.795 28 H 0.430 0.570 29 H 0.119 0.881 30 H 0.198 0.802 31 H 0.215 0.785 32 H 0.203 0.797 33 H 0.191 0.809 34 H 0.133 0.867 35 H 0.234 0.766 36 H 0.225 0.775 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.093 -16.516 23.799 31.020 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 -0.089 4.089 2 O -0.192 6.192 3 C 0.110 3.890 4 C -0.190 4.190 5 C -0.049 4.049 6 C 0.335 3.665 7 O -0.620 6.620 8 O -0.616 6.616 9 C -0.071 4.071 10 C -0.131 4.131 11 C 0.108 3.892 12 N -0.117 5.117 13 C -0.015 4.015 14 C -0.149 4.149 15 C -0.054 4.054 16 C -0.126 4.126 17 C -0.064 4.064 18 C -0.178 4.178 19 C 0.230 3.770 20 O -0.789 6.789 21 O -0.823 6.823 22 H 0.164 0.836 23 H 0.086 0.914 24 H 0.112 0.888 25 H 0.182 0.818 26 H 0.184 0.816 27 H 0.222 0.778 28 H 0.270 0.730 29 H 0.136 0.864 30 H 0.214 0.786 31 H 0.231 0.769 32 H 0.220 0.780 33 H 0.208 0.792 34 H 0.150 0.850 35 H 0.061 0.939 36 H 0.050 0.950 Dipole moment (debyes) X Y Z Total from point charges 10.695 -16.017 22.938 29.952 hybrid contribution -1.041 -0.125 -1.761 2.049 sum 9.654 -16.142 21.177 28.324 Atomic orbital electron populations 1.23900 0.73172 1.07845 1.03947 1.86053 1.26383 1.24767 1.81985 1.19156 0.90431 0.86250 0.93182 1.21637 1.02728 0.89550 1.05102 1.22875 0.96710 0.97440 0.87856 1.17192 0.86096 0.86275 0.76974 1.90771 1.18650 1.90852 1.61760 1.90789 1.76891 1.32312 1.61560 1.21853 0.91666 1.00841 0.92702 1.21481 1.03656 0.87110 1.00868 1.18444 0.87620 0.88885 0.94297 1.46627 1.09775 1.08426 1.46921 1.22129 0.75057 0.95861 1.08443 1.20254 1.07358 0.97227 0.90017 1.21880 0.92751 0.96567 0.94153 1.22151 0.97443 0.93054 0.99928 1.21841 0.94439 1.02211 0.87957 1.21840 1.00872 0.92713 1.02344 1.29373 0.93047 0.90563 0.64049 1.94748 1.55086 1.67001 1.62077 1.94626 1.89231 1.25010 1.73478 0.83560 0.91374 0.88850 0.81813 0.81622 0.77781 0.73009 0.86441 0.78574 0.76879 0.78005 0.79154 0.84968 0.93883 0.95041 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 0.00 0.06 9.81 113.37 1.11 1.18 16 2 O -0.28 -6.16 9.72 -93.66 -0.91 -7.07 16 3 C 0.16 4.09 6.70 22.55 0.15 4.25 16 4 C -0.17 -5.44 8.58 22.63 0.19 -5.24 16 5 C -0.05 -1.81 5.87 -20.10 -0.12 -1.93 16 6 C 0.50 27.50 7.99 70.16 0.56 28.06 16 7 O -0.70 -43.11 17.23 17.60 0.30 -42.81 16 8 O -0.70 -42.75 17.23 17.61 0.30 -42.45 16 9 C -0.05 -1.50 9.58 22.54 0.22 -1.28 16 10 C -0.11 -2.39 9.28 22.34 0.21 -2.18 16 11 C 0.23 5.35 6.67 38.54 0.26 5.61 16 12 N -0.50 -10.14 5.69 -342.77 -1.95 -12.09 16 13 C 0.10 1.73 4.71 85.64 0.40 2.13 16 14 C -0.15 -2.60 5.25 -19.65 -0.10 -2.70 16 15 C -0.04 -0.12 9.66 22.24 0.21 0.09 16 16 C -0.11 -0.17 10.04 22.33 0.22 0.05 16 17 C -0.05 -0.41 10.03 22.24 0.22 -0.19 16 18 C -0.16 -3.98 9.87 22.49 0.22 -3.75 16 19 C 0.25 8.36 8.94 22.82 0.20 8.57 16 20 O -0.97 -68.37 16.78 -127.47 -2.14 -70.51 16 21 O -1.01 -77.71 17.89 -127.47 -2.28 -79.99 16 22 H 0.15 1.43 8.14 -2.38 -0.02 1.41 16 23 H 0.07 1.26 7.66 -2.39 -0.02 1.24 16 24 H 0.09 1.20 7.66 -2.39 -0.02 1.18 16 25 H 0.16 5.19 5.86 -2.91 -0.02 5.17 16 26 H 0.17 4.88 7.63 -2.91 -0.02 4.86 16 27 H 0.21 2.47 6.69 -2.91 -0.02 2.45 16 28 H 0.43 9.11 7.80 -92.71 -0.72 8.39 16 29 H 0.12 3.19 4.70 -2.39 -0.01 3.18 16 30 H 0.20 0.14 7.75 -2.39 -0.02 0.12 16 31 H 0.21 -1.66 8.00 -2.91 -0.02 -1.68 16 32 H 0.20 -1.62 8.06 -2.91 -0.02 -1.65 16 33 H 0.19 0.20 8.06 -2.91 -0.02 0.18 16 34 H 0.13 3.97 8.06 -2.91 -0.02 3.95 16 35 H 0.23 13.49 6.79 -74.05 -0.50 12.98 16 36 H 0.23 15.15 8.83 -74.06 -0.65 14.50 16 Total: -1.00 -161.15 319.21 -4.82 -165.98 By element: Atomic # 1 Polarization: 58.40 SS G_CDS: -2.12 Total: 56.28 kcal Atomic # 6 Polarization: 28.69 SS G_CDS: 3.97 Total: 32.65 kcal Atomic # 7 Polarization: -10.14 SS G_CDS: -1.95 Total: -12.09 kcal Atomic # 8 Polarization: -238.10 SS G_CDS: -4.72 Total: -242.82 kcal Total: -161.15 -4.82 -165.98 kcal The number of atoms in the molecule is 36 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. REAL300018290276.mol2 37 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 140.576 kcal (2) G-P(sol) polarization free energy of solvation -161.152 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -20.576 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.824 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -165.976 kcal (6) G-S(sol) free energy of system = (1) + (5) -25.400 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.89 seconds