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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 18:51:01 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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Molecule: setting point group to c2v
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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/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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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.62215
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Minimum orthogonalization residual = 0.408879
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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 = 12398 bytes
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integral cache = 31987266 bytes
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nuclear repulsion energy = 5.2281320683
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iter 1 energy = -98.3323666249 delta = 9.32803e-01
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iter 2 energy = -98.5516580925 delta = 2.08890e-01
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iter 3 energy = -98.5697909526 delta = 7.27768e-02
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iter 4 energy = -98.5700439794 delta = 8.55352e-03
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iter 5 energy = -98.5700452701 delta = 4.69670e-04
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iter 6 energy = -98.5700452711 delta = 1.83167e-05
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HOMO is 1 B1 = -0.464367
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LUMO is 4 A1 = 0.635372
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total scf energy = -98.5700452711
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Projecting the guess density.
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The number of electrons in the guess density = 10
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 3.95251
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Minimum orthogonalization residual = 0.0121198
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The number of electrons in the projected density = 9.93804
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matrixkit = <ReplSCMatrixKit>
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filename = dft_hfhfsultrafine631gsauto
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restart_file = dft_hfhfsultrafine631gsauto.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 110517 bytes
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integral cache = 31887035 bytes
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nuclear repulsion energy = 5.2281320683
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Total integration points = 2706
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Integrated electron density error = -0.000306204532
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iter 1 energy = -98.8326401904 delta = 2.51436e-01
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Total integration points = 2706
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Integrated electron density error = -0.000246947863
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iter 2 energy = -98.8859384876 delta = 1.41206e-01
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Total integration points = 7602
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Integrated electron density error = -0.000002090171
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iter 3 energy = -98.9456668411 delta = 8.72049e-02
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Total integration points = 7602
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Integrated electron density error = -0.000004653787
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iter 4 energy = -99.0605969588 delta = 3.67397e-02
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Total integration points = 30890
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Integrated electron density error = 0.000000012792
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iter 5 energy = -99.0606359373 delta = 7.45902e-04
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Total integration points = 30890
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Integrated electron density error = 0.000000012762
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iter 6 energy = -99.0606362901 delta = 1.11370e-04
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Total integration points = 80162
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Integrated electron density error = -0.000000039448
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iter 7 energy = -99.0606353747 delta = 5.98090e-05
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Total integration points = 204318
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Integrated electron density error = -0.000000001262
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iter 8 energy = -99.0606356542 delta = 2.87468e-06
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Total integration points = 204318
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Integrated electron density error = -0.000000001262
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iter 9 energy = -99.0606356542 delta = 4.45371e-07
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Total integration points = 204318
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Integrated electron density error = -0.000000001262
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iter 10 energy = -99.0606356542 delta = 2.08952e-08
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HOMO is 1 B2 = -0.248711
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LUMO is 4 A1 = 0.087315
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total scf energy = -99.0606356542
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SCF::compute: gradient accuracy = 1.0000000e-06
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Total integration points = 204318
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Integrated electron density error = -0.000000001607
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1 H -0.0000000000 -0.0000000000 -0.0471611246
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2 F 0.0000000000 0.0000000000 0.0471611246
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Value of the MolecularEnergy: -99.0606356542
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 1.718677e-09 (1.000000e-08) (computed)
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gradient_accuracy = 1.718677e-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: HF
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ 0.0000000000 0.0000000000 0.8650655262]
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2 F [ 0.0000000000 0.0000000000 -0.0458898932]
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STRE s1 0.91096 1 2 H-F
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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 H 0.532875 0.467125
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2 F -0.532875 3.908028 5.617380 0.007466
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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_hfhfsultrafine631gsauto.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: 1.90 1.90
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one electron gradient: 0.00 0.00
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overlap gradient: 0.01 0.00
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two electron gradient: 1.89 1.89
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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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local data: 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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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 18:51:07 2005