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MPQC: Massively Parallel Quantum Chemistry
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Machine: i686-pc-linux-gnu
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Start Time: Sun Jan 9 18:46:05 2005
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Using ProcMessageGrp for message passing (number of nodes = 1).
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Using PthreadThreadGrp for threading (number of threads = 1).
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Using ProcMemoryGrp for distributed shared memory.
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Total number of processors = 1
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Using IntegralV3 by default for molecular integrals evaluation
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Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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IntCoorGen: generated 4 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 3 coordinates
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found 1 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
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Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
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CLSCF::init: total charge = 0
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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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n(basis): 3 0 0 0 0 2 1 1
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Maximum orthogonalization residual = 1.78036
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Minimum orthogonalization residual = 0.220063
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docc = [ 2 0 0 0 0 1 0 0 ]
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CLSCF::init: total charge = 0
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Projecting guess wavefunction into the present basis set
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SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 15938 bytes
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integral cache = 31983614 bytes
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nuclear repulsion energy = 3.4600050896
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iter 1 energy = -15.5444771441 delta = 4.81608e-01
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iter 2 energy = -15.5609921596 delta = 5.17665e-02
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iter 3 energy = -15.5612747550 delta = 8.23412e-03
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iter 4 energy = -15.5612780248 delta = 1.04461e-03
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iter 5 energy = -15.5612780338 delta = 5.77150e-05
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HOMO is 1 B1u = -0.427823
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LUMO is 1 B2u = 0.211050
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total scf energy = -15.5612780338
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Projecting the guess density.
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The number of electrons in the guess density = 6
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Using symmetric orthogonalization.
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n(basis): 5 0 0 0 0 4 2 2
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Maximum orthogonalization residual = 3.21777
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Minimum orthogonalization residual = 0.0299279
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The number of electrons in the projected density = 5.99728
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docc = [ 2 0 0 0 0 1 0 0 ]
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Molecular formula H2Be
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matrixkit = <ReplSCMatrixKit>
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filename = basis1_beh2scf631gd2h
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restart_file = basis1_beh2scf631gd2h.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 26060 bytes
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integral cache = 31972484 bytes
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nuclear repulsion energy = 3.4600050896
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iter 1 energy = -15.7475294185 delta = 2.34464e-01
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iter 2 energy = -15.7583676138 delta = 2.15890e-02
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iter 3 energy = -15.7586360556 delta = 4.15978e-03
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iter 4 energy = -15.7586412020 delta = 7.84977e-04
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iter 5 energy = -15.7586412756 delta = 1.05215e-04
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iter 6 energy = -15.7586412762 delta = 4.59979e-06
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iter 7 energy = -15.7586412762 delta = 6.87583e-07
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iter 8 energy = -15.7586412762 delta = 2.47945e-08
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HOMO is 1 B1u = -0.451516
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LUMO is 1 B3u = 0.090601
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total scf energy = -15.7586412762
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 Be 0.0000000000 0.0000000000 0.0000000000
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2 H 0.0000000000 0.0000000000 -0.0114643533
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3 H 0.0000000000 0.0000000000 0.0114643533
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Value of the MolecularEnergy: -15.7586412762
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Gradient of the MolecularEnergy:
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value_accuracy = 2.786400e-09 (1.000000e-08) (computed)
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gradient_accuracy = 2.786400e-07 (1.000000e-06) (computed)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular Coordinates:
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IntMolecularCoor Parameters:
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scale_bonds = 1.0000000000
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scale_bends = 1.0000000000
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scale_tors = 1.0000000000
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scale_outs = 1.0000000000
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symmetry_tolerance = 1.000000e-05
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simple_tolerance = 1.000000e-03
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coordinate_tolerance = 1.000000e-07
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have_fixed_values = 0
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max_update_steps = 100
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max_update_disp = 0.500000
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have_fixed_values = 0
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Molecular formula: H2Be
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 Be [ 0.0000000000 0.0000000000 0.0000000000]
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2 H [ 0.0000000000 0.0000000000 1.3000000000]
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3 H [ 0.0000000000 0.0000000000 -1.3000000000]
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9.01218 1.00783 1.00783
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STRE s1 1.30000 1 2 Be-H
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STRE s2 1.30000 1 3 Be-H
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LINIP b1 0.00000 2 1 3 H-Be-H
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LINOP b2 0.00000 2 1 3 H-Be-H
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SymmMolecularCoor Parameters:
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change_coordinates = no
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transform_hessian = yes
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max_kappa2 = 10.000000
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Natural Population Analysis:
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n atom charge ne(S) ne(P)
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1 Be 1.172514 2.695313 0.132173
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2 H -0.586257 1.586257
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3 H -0.586257 1.586257
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density_reset_frequency = 10
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level_shift = 0.000000
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charge = 0.0000000000
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docc = [ 2 0 0 0 0 1 0 0 ]
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The following keywords in "basis1_beh2scf631gd2h.in" were ignored:
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mpqc:mole:guess_wavefunction:multiplicity
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mpqc:mole:multiplicity
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compute gradient: 0.02 0.03
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one electron gradient: 0.00 0.00
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overlap gradient: 0.00 0.00
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two electron gradient: 0.02 0.02
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contribution: 0.01 0.01
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start thread: 0.01 0.01
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stop thread: 0.00 0.00
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start thread: 0.02 0.01
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stop thread: 0.00 0.00
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local data: 0.00 0.00
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start thread: 0.01 0.00
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stop thread: 0.00 0.00
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local data: 0.00 0.00
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End Time: Sun Jan 9 18:46:05 2005