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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 18:45:55 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 1 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 0 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/3-21gS.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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CLSCF::init: total charge = 0
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matrixkit = <ReplSCMatrixKit>
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filename = basis1_bhscf321gsc2v
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restart_file = basis1_bhscf321gsc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 12423 bytes
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integral cache = 31986521 bytes
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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 = 12398 bytes
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integral cache = 31987266 bytes
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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.70493
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Minimum orthogonalization residual = 0.329033
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nuclear repulsion energy = 2.1511270285
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iter 1 energy = -24.6609662633 delta = 6.84780e-01
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iter 2 energy = -24.7471567876 delta = 1.73042e-01
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iter 3 energy = -24.7526977429 delta = 5.60758e-02
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iter 4 energy = -24.7528249228 delta = 7.71668e-03
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iter 5 energy = -24.7528265558 delta = 9.69742e-04
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iter 6 energy = -24.7528265559 delta = 1.02427e-05
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HOMO is 3 A1 = -0.246498
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LUMO is 1 B1 = 0.269965
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total scf energy = -24.7528265559
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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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Maximum orthogonalization residual = 2.88187
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Minimum orthogonalization residual = 0.0571715
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The number of electrons in the projected density = 5.98933
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nuclear repulsion energy = 2.1511270285
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iter 1 energy = -24.8837883722 delta = 3.03253e-01
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iter 2 energy = -24.9741199740 delta = 1.10035e-01
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iter 3 energy = -24.9766411390 delta = 1.26125e-02
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iter 4 energy = -24.9767998438 delta = 3.48154e-03
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iter 5 energy = -24.9768022948 delta = 5.23810e-04
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iter 6 energy = -24.9768022969 delta = 2.48764e-05
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iter 7 energy = -24.9768022970 delta = 3.28362e-06
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iter 8 energy = -24.9768022970 delta = 3.63902e-07
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iter 9 energy = -24.9768022970 delta = 6.40041e-08
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HOMO is 3 A1 = -0.339382
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LUMO is 1 B1 = 0.069553
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total scf energy = -24.9768022970
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 B 0.0000000000 0.0000000000 -0.0005344991
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2 H 0.0000000000 0.0000000000 0.0005344991
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Value of the MolecularEnergy: -24.9768022970
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Gradient of the MolecularEnergy:
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value_accuracy = 7.541939e-09 (1.000000e-08) (computed)
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gradient_accuracy = 7.541939e-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: HB
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 B [ 0.0000000000 0.0000000000 0.0000000000]
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2 H [ 0.0000000000 0.0000000000 1.2300000000]
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STRE s1 1.23000 1 2 B-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 B 0.376955 3.816407 0.806637
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2 H -0.376955 1.376955
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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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The following keywords in "basis1_bhscf321gsc2v.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: 0.00 0.01
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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: 0.00 0.00
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contribution: 0.00 0.00
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start thread: 0.00 0.00
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stop thread: 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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start thread: 0.00 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 18:45:55 2005