HyperChem log start -- Mon Nov 22 16:32:21 2010. Single Point, SemiEmpirical, molecule = BH4bis.MOL. ExtendedHuckel Extended-Huckel Calculation: ERROR message received from node=0: Singlet state specified with odd number of electrons, please correct the fault. Single Point, SemiEmpirical, molecule = C:\Documents and Settings\edejesus\Escritorio\CALCULOS TUTORIA\BH4bis.MOL. ExtendedHuckel Extended-Huckel Calculation: Singlet State Calculation Number of Electrons = 8 Starting Extended-Huckel calculation with 8 orbitals Charge on the System = -1 Total Orbitals = 8 Number of Double Occupied Levels = 4 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 A1 1 T2 1 T2 1 T2 2 T2 2 T2 Eigenvalue -20.02977 -14.24001 -14.23976 -14.23956 6.27880 6.28035 S B 1 -0.49348 -0.00001 -0.00000 0.00000 -0.00007 0.00020 Px B 1 -0.00000 -0.03579 -0.32192 -0.23336 0.95217 0.50222 Py B 1 0.00000 -0.27481 0.18936 -0.21906 0.80404 -0.46639 Pz B 1 -0.00000 -0.28733 -0.14099 0.23861 -0.09868 1.04556 S H 2 -0.23810 -0.32513 0.54333 -0.07047 -0.08734 0.54845 S H 3 -0.23811 0.34148 -0.11289 -0.52587 -0.51534 0.46093 S H 4 -0.23808 -0.40739 -0.48038 0.09588 -0.38364 -0.93535 S H 5 -0.23808 0.39105 0.04990 0.50052 0.98650 -0.07442 Mol. Orbital 7 8 Symmetry: 2 T2 2 A1 Eigenvalue 6.28448 34.24593 S B 1 0.00004 1.77330 Px B 1 -0.63567 -0.00000 Py B 1 0.83607 0.00012 Pz B 1 0.67829 -0.00028 S H 2 -0.85842 -0.76194 S H 3 0.75311 -0.76201 S H 4 -0.15273 -0.76162 S H 5 0.25800 -0.76169 Energy=-2894.113670 Symmetry=TD ********************************* RESULTS ********************************* Sum of One-Electron Energies = -2894.1136701 (kcal/mol) Sum of One-Electron Energies = -4.611971621 (a.u.) ----- Molecular Point Group: TD ----- ----- EIGENVALUES(eV) AND SYMMETRIES ----- Symmetry: 1 A1 1 T2 1 T2 1 T2 2 T2 Eigenvalue: -20.029771 -14.240008 -14.239757 -14.239558 6.278798 Symmetry: 2 T2 2 T2 2 A1 Eigenvalue: 6.280346 6.284481 34.245931 ----- ATOMIC ORBITAL ELECTRON POPULATIONS ----- AO: 1 S B 1 Px B 1 Py B 1 Pz B 2 S H 0.942030 0.677629 0.677622 0.677622 1.256248 AO: 3 S H 4 S H 5 S H 1.256255 1.256292 1.256300 ----- NET CHARGES AND COORDINATES ----- Atom Z Charge Coordinates(Angstrom) x y z 1 5 0.025096 0.00000 0.00000 0.00000 2 1 -0.256248 -0.69270 0.97980 0.00000 3 1 -0.256255 0.69270 -0.00020 -0.97980 4 1 -0.256292 0.69290 0.00000 0.97980 5 1 -0.256300 -0.69290 -0.97980 0.00000