HyperChem log start -- Mon Nov 22 17:18:29 2010. Single Point, SemiEmpirical, molecule = (untitled). ExtendedHuckel Extended-Huckel Calculation: Quartet State Calculation Number of Electrons = 15 Starting Extended-Huckel calculation with 15 orbitals Charge on the System = -3 Total Orbitals = 15 Number of Double Occupied Levels = 6 Number of Single Occupied Levels = 3 Unweighted Huckel Constant = 1.7500000 d Orbitals on Si...Cl If Any Not Included Eigenvalues (eV) and Eigenvectors Mol. Orbital 1 2 3 4 5 6 Symmetry: 1 A1G 1 EG 1 EG 1 T1U 1 T1U 1 T1U Eigenvalue -16.38168 -14.62117 -14.62117 -13.90703 -13.90703 -13.90703 S Mo 1 0.23356 0.00000 0.00000 0.00000 0.00000 0.00000 Px Mo 1 -0.00000 0.00000 -0.00000 0.02670 0.13671 -0.12480 Py Mo 1 0.00000 -0.00000 0.00000 -0.00700 0.12674 0.13734 Pz Mo 1 -0.00000 -0.00000 0.00000 -0.18497 0.01493 -0.02321 Dz2 Mo 1 0.00000 -0.16071 -0.47020 -0.00000 -0.00000 0.00000 Dxz Mo 1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 Dyz Mo 1 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Dx2 Mo 1 -0.00000 0.47020 -0.16071 -0.00000 -0.00000 0.00000 Dxy Mo 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 S H 2 0.28983 -0.26698 0.30572 -0.02274 0.41156 0.44598 S H 3 0.28983 0.39825 0.07835 0.08669 0.44392 -0.40524 S H 4 0.28983 -0.13127 -0.38407 -0.60064 0.04849 -0.07538 S H 5 0.28983 -0.26698 0.30572 0.02274 -0.41156 -0.44598 S H 6 0.28983 0.39825 0.07835 -0.08669 -0.44392 0.40524 S H 7 0.28983 -0.13127 -0.38407 0.60064 -0.04849 0.07538 Mol. Orbital 7 8 9 10 11 12 Symmetry: 1 T2G 1 T2G 1 T2G 2 EG 2 EG 2 T1U Eigenvalue -10.50000 -10.50000 -10.50000 -2.43005 -2.43005 12.00065 S Mo 1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Px Mo 1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.59712 Py Mo 1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -1.16264 Pz Mo 1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.66214 Dz2 Mo 1 0.00000 0.00000 -0.00000 -0.42632 -0.93168 0.00000 Dxz Mo 1 -0.50629 0.57142 0.64587 0.00000 -0.00000 -0.00000 Dyz Mo 1 0.69182 0.71626 -0.09140 -0.00000 0.00000 -0.00000 Dx2 Mo 1 -0.00000 -0.00000 0.00000 -0.93168 0.42632 0.00000 Dxy Mo 1 -0.51484 0.40055 -0.75795 -0.00000 -0.00000 0.00000 S H 2 -0.00000 -0.00000 0.00000 -0.56544 -0.05357 0.67967 S H 3 0.00000 0.00000 0.00000 0.32911 -0.46290 -0.34907 S H 4 0.00000 0.00000 -0.00000 0.23633 0.51647 -0.38708 S H 5 -0.00000 0.00000 -0.00000 -0.56544 -0.05357 -0.67967 S H 6 0.00000 -0.00000 -0.00000 0.32911 -0.46290 0.34907 S H 7 -0.00000 -0.00000 -0.00000 0.23633 0.51647 0.38708 Mol. Orbital 13 14 15 Symmetry: 2 T1U 2 T1U 2 A1G Eigenvalue 12.00065 12.00065 26.17076 S Mo 1 0.00000 -0.00000 1.81649 Px Mo 1 -1.32288 0.20037 0.00000 Py Mo 1 -0.62161 -0.63920 -0.00000 Pz Mo 1 0.10151 -1.30307 0.00000 Dz2 Mo 1 0.00000 -0.00000 -0.00000 Dxz Mo 1 -0.00000 0.00000 0.00000 Dyz Mo 1 0.00000 -0.00000 0.00000 Dx2 Mo 1 -0.00000 0.00000 -0.00000 Dxy Mo 1 0.00000 -0.00000 -0.00000 S H 2 0.36339 0.37367 -0.60042 S H 3 0.77334 -0.11714 -0.60042 S H 4 -0.05934 0.76176 -0.60042 S H 5 -0.36339 -0.37367 -0.60042 S H 6 -0.77334 0.11714 -0.60042 S H 7 0.05934 -0.76176 -0.60042 Energy=-4754.952206 Symmetry=OH ********************************* RESULTS ********************************* Sum of One-Electron Energies = -4754.9522059 (kcal/mol) Sum of One-Electron Energies = -7.577347379 (a.u.) ----- Molecular Point Group: OH ----- ----- EIGENVALUES(eV) AND SYMMETRIES ----- Symmetry: 1 A1G 1 EG 1 EG 1 T1U 1 T1U Eigenvalue: -16.381677 -14.621170 -14.621169 -13.907028 -13.907028 Symmetry: 1 T1U 1 T2G 1 T2G 1 T2G 2 EG Eigenvalue: -13.907028 -10.500000 -10.500000 -10.500000 -2.430049 Symmetry: 2 EG 2 T1U 2 T1U 2 T1U 2 A1G Eigenvalue: -2.430049 12.000653 12.000654 12.000655 26.170762 ----- ATOMIC ORBITAL ELECTRON POPULATIONS ----- AO: 1 S Mo 1 Px Mo 1 Py Mo 1 Pz Mo 1 Dz2 Mo 0.420664 0.305122 0.305122 0.305122 0.808578 AO: 1 Dxz Mo 1 Dyz Mo 1 Dx2 Mo 1 Dxy Mo 2 S H 1.000000 1.000000 0.808578 1.000000 1.507802 AO: 3 S H 4 S H 5 S H 6 S H 7 S H 1.507802 1.507802 1.507802 1.507802 1.507802 ----- NET CHARGES AND COORDINATES ----- Atom Z Charge Coordinates(Angstrom) x y z 1 42 0.046814 -0.00000 0.00000 0.00000 2 1 -0.507802 -0.00000 1.62000 0.00000 3 1 -0.507802 1.62000 0.00000 0.00000 4 1 -0.507802 0.00000 0.00000 1.62000 5 1 -0.507802 -0.00000 -1.62000 0.00000 6 1 -0.507802 -1.62000 -0.00000 0.00000 7 1 -0.507802 -0.00000 -0.00000 -1.62000 HyperChem log stop -- Mon Nov 22 17:18:38 2010.