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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 18:51:42 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 3 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 2 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/6-31gS.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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Molecular formula H2Si
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matrixkit = <ReplSCMatrixKit>
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filename = dft_sih2hfsultrafine631gsc2v
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restart_file = dft_sih2hfsultrafine631gsc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 132965 bytes
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integral cache = 31862619 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 = 20487 bytes
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integral cache = 31978457 bytes
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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.80415
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Minimum orthogonalization residual = 0.330505
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nuclear repulsion energy = 10.0631611498
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iter 1 energy = -286.3662581425 delta = 6.84190e-01
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iter 2 energy = -286.6598438145 delta = 1.78694e-01
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iter 3 energy = -286.6643181933 delta = 2.23560e-02
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iter 4 energy = -286.6644468649 delta = 4.84680e-03
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iter 5 energy = -286.6644522415 delta = 9.27206e-04
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iter 6 energy = -286.6644523382 delta = 1.08534e-04
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iter 7 energy = -286.6644523028 delta = 7.07504e-06
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HOMO is 5 A1 = -0.229589
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LUMO is 2 B1 = 0.220600
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total scf energy = -286.6644523028
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Projecting the guess density.
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The number of electrons in the guess density = 16
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 4.39275
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Minimum orthogonalization residual = 0.00980738
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The number of electrons in the projected density = 15.9694
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nuclear repulsion energy = 10.0631611498
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Total integration points = 5683
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Integrated electron density error = 0.000075145180
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iter 1 energy = -288.0645990983 delta = 3.25257e-01
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Total integration points = 5683
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Integrated electron density error = 0.000178775795
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iter 2 energy = -288.2222119482 delta = 1.21280e-01
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Total integration points = 14755
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Integrated electron density error = -0.000017244090
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iter 3 energy = -288.2361960212 delta = 4.49735e-02
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Total integration points = 14755
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Integrated electron density error = -0.000019361136
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iter 4 energy = -288.2391353265 delta = 1.45727e-02
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Total integration points = 31151
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Integrated electron density error = -0.000004244998
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iter 5 energy = -288.2391915450 delta = 1.91849e-03
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Total integration points = 31151
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Integrated electron density error = -0.000004205449
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iter 6 energy = -288.2392176418 delta = 8.33455e-04
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Total integration points = 55817
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Integrated electron density error = 0.000000160436
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iter 7 energy = -288.2392099218 delta = 1.17796e-04
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Total integration points = 346099
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Integrated electron density error = -0.000000001991
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iter 8 energy = -288.2392098172 delta = 4.47996e-06
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Total integration points = 346099
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Integrated electron density error = -0.000000001991
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iter 9 energy = -288.2392098210 delta = 5.99267e-06
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Total integration points = 346099
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Integrated electron density error = -0.000000001992
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iter 10 energy = -288.2392098211 delta = 9.57957e-07
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Total integration points = 346099
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Integrated electron density error = -0.000000001990
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iter 11 energy = -288.2392098211 delta = 7.65356e-08
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HOMO is 5 A1 = -0.164441
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LUMO is 2 B1 = -0.113839
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total scf energy = -288.2392098211
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SCF::compute: gradient accuracy = 1.0000000e-06
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Total integration points = 346099
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Integrated electron density error = -0.000000002327
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1 Si -0.0000000000 -0.0000000000 -0.0298723692
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2 H -0.0000000000 0.0116327396 0.0149361846
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3 H 0.0000000000 -0.0116327396 0.0149361846
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Value of the MolecularEnergy: -288.2392098211
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 7.979214e-09 (1.000000e-08) (computed)
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gradient_accuracy = 7.979214e-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: H2Si
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 Si [ 0.0000000000 0.0000000000 0.0236100000]
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2 H [ 0.0000000000 -1.0971000000 -1.0118100000]
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3 H [ 0.0000000000 1.0971000000 -1.0118100000]
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27.97693 1.00783 1.00783
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STRE s1 1.50855 1 2 Si-H
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STRE s2 1.50855 1 3 Si-H
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BEND b1 93.31347 2 1 3 H-Si-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) ne(D)
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1 Si 0.483821 5.731249 7.766026 0.018904
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2 H -0.241911 1.241911
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3 H -0.241911 1.241911
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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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Standard Density Functional: HFS
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Object of type SlaterXFunctional
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RadialAngularIntegrator:
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Pruned ultrafine grid employed
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The following keywords in "dft_sih2hfsultrafine631gsc2v.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: 5.77 5.77
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one electron gradient: 0.01 0.01
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overlap gradient: 0.00 0.00
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two electron gradient: 5.76 5.76
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contribution: 0.04 0.03
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start thread: 0.04 0.03
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stop thread: 0.00 0.00
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integrate: 10.79 10.80
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local data: 0.00 0.00
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start thread: 0.11 0.12
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stop thread: 0.00 0.00
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start thread: 0.00 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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End Time: Sun Jan 9 18:51:59 2005