MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n70 Start Time: Sun Jan 9 18:47:28 2005 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 1). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 1 Using IntegralV3 by default for molecular integrals evaluation Reading file /home/cljanss/src/SC/lib/atominfo.kv. IntCoorGen: generated 4 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 1 variable coordinates found 0 constant coordinates Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv. Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 3 0 0 0 0 2 1 1 Maximum orthogonalization residual = 1.78036 Minimum orthogonalization residual = 0.220063 docc = [ 2 0 0 0 0 1 0 0 ] nbasis = 7 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 15938 bytes integral cache = 31983614 bytes nuclear repulsion energy = 3.4600050896 565 integrals iter 1 energy = -15.5444771441 delta = 4.81608e-01 565 integrals iter 2 energy = -15.5609921596 delta = 5.17665e-02 565 integrals iter 3 energy = -15.5612747550 delta = 8.23412e-03 565 integrals iter 4 energy = -15.5612780248 delta = 1.04461e-03 565 integrals iter 5 energy = -15.5612780338 delta = 5.77150e-05 HOMO is 1 B1u = -0.427823 LUMO is 1 B2u = 0.211050 total scf energy = -15.5612780338 Projecting the guess density. The number of electrons in the guess density = 6 Using symmetric orthogonalization. n(basis): 3 0 0 0 0 2 1 1 Maximum orthogonalization residual = 1.78054 Minimum orthogonalization residual = 0.219888 The number of electrons in the projected density = 5.98477 docc = [ 2 0 0 0 0 1 0 0 ] nbasis = 7 Molecular formula H2Be MPQC options: matrixkit = filename = basis1_beh2scfsto2gd2h restart_file = basis1_beh2scfsto2gd2h.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 11458 bytes integral cache = 31988094 bytes nuclear repulsion energy = 3.4600050896 565 integrals iter 1 energy = -15.0842171702 delta = 4.84561e-01 565 integrals iter 2 energy = -15.0848764215 delta = 7.46282e-03 565 integrals iter 3 energy = -15.0848828201 delta = 1.03987e-03 565 integrals iter 4 energy = -15.0848828888 delta = 1.59184e-04 565 integrals iter 5 energy = -15.0848828888 delta = 1.57543e-06 565 integrals iter 6 energy = -15.0848828888 delta = 1.31102e-07 HOMO is 1 B1u = -0.419300 LUMO is 1 B2u = 0.220370 total scf energy = -15.0848828888 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 Be 0.0000000000 0.0000000000 0.0000000000 2 H 0.0000000000 0.0000000000 -0.0044653749 3 H 0.0000000000 0.0000000000 0.0044653749 Value of the MolecularEnergy: -15.0848828888 Gradient of the MolecularEnergy: 1 -0.0063149938 Function Parameters: value_accuracy = 2.069612e-12 (1.000000e-08) (computed) gradient_accuracy = 2.069612e-10 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1.0000000000 scale_bends = 1.0000000000 scale_tors = 1.0000000000 scale_outs = 1.0000000000 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: H2Be molecule: ( symmetry = d2h unit = "angstrom" { n atoms geometry }={ 1 Be [ 0.0000000000 0.0000000000 0.0000000000] 2 H [ 0.0000000000 0.0000000000 1.3000000000] 3 H [ 0.0000000000 0.0000000000 -1.3000000000] } ) Atomic Masses: 9.01218 1.00783 1.00783 Bonds: STRE s1 1.30000 1 2 Be-H STRE s2 1.30000 1 3 Be-H Bends: LINIP b1 0.00000 2 1 3 H-Be-H LINOP b2 0.00000 2 1 3 H-Be-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 8 name = "STO-2G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 Be 0.857929 2.946327 0.195743 2 H -0.428965 1.428965 3 H -0.428965 1.428965 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 3 docc = [ 2 0 0 0 0 1 0 0 ] The following keywords in "basis1_beh2scfsto2gd2h.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.12 0.13 NAO: 0.01 0.01 calc: 0.03 0.03 compute gradient: 0.00 0.01 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.00 overlap gradient: 0.00 0.00 two electron gradient: 0.00 0.00 contribution: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 setup: 0.00 0.00 vector: 0.02 0.03 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.01 0.02 accum: 0.00 0.00 ao_gmat: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.01 0.01 sum: 0.00 0.00 symm: 0.00 0.01 input: 0.08 0.09 vector: 0.02 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.02 0.01 accum: 0.00 0.00 ao_gmat: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.01 sum: 0.00 0.00 symm: 0.01 0.01 End Time: Sun Jan 9 18:47:28 2005