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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 18:51:02 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 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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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.9401
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Minimum orthogonalization residual = 0.335821
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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 = 9.2885437490
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iter 1 energy = -74.6439807399 delta = 7.46941e-01
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iter 2 energy = -74.9412432765 delta = 2.32824e-01
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iter 3 energy = -74.9599518092 delta = 6.74508e-02
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iter 4 energy = -74.9608710669 delta = 1.82905e-02
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iter 5 energy = -74.9609151564 delta = 4.27197e-03
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iter 6 energy = -74.9609153972 delta = 2.89155e-04
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iter 7 energy = -74.9609153978 delta = 1.51827e-05
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HOMO is 1 B1 = -0.391179
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LUMO is 4 A1 = 0.613802
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total scf energy = -74.9609153978
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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 = 4.69553
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Minimum orthogonalization residual = 0.0219301
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The number of electrons in the projected density = 9.95801
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matrixkit = <ReplSCMatrixKit>
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filename = dft_h2ohfsultrafine631gsauto
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restart_file = dft_h2ohfsultrafine631gsauto.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 118164 bytes
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integral cache = 31878796 bytes
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nuclear repulsion energy = 9.2885437490
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Total integration points = 4049
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Integrated electron density error = -0.000336106329
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iter 1 energy = -74.9817215366 delta = 2.12977e-01
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Total integration points = 11317
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Integrated electron density error = -0.000015747342
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iter 2 energy = -75.0862117509 delta = 9.93113e-02
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Total integration points = 11317
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Integrated electron density error = -0.000024035511
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iter 3 energy = -75.0876847434 delta = 6.34704e-02
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Total integration points = 11317
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Integrated electron density error = -0.000020995392
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iter 4 energy = -75.1787952153 delta = 2.94880e-02
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Total integration points = 24639
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Integrated electron density error = -0.000003583037
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iter 5 energy = -75.1788843611 delta = 1.10324e-03
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Total integration points = 24639
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Integrated electron density error = -0.000003588123
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iter 6 energy = -75.1788912077 delta = 2.71557e-04
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Total integration points = 119745
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Integrated electron density error = -0.000000007419
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iter 7 energy = -75.1788910191 delta = 2.96934e-05
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Total integration points = 119745
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Integrated electron density error = -0.000000007419
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iter 8 energy = -75.1788910219 delta = 6.63926e-06
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Total integration points = 305577
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Integrated electron density error = 0.000000000630
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iter 9 energy = -75.1788909114 delta = 5.49181e-07
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Total integration points = 305577
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Integrated electron density error = 0.000000000631
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iter 10 energy = -75.1788909114 delta = 8.68956e-08
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HOMO is 1 B1 = -0.178770
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LUMO is 4 A1 = 0.083095
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total scf energy = -75.1788909114
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SCF::compute: gradient accuracy = 1.0000000e-06
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Total integration points = 305577
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Integrated electron density error = 0.000000000523
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1 O 0.0523430735 0.0000000000 -0.0000000000
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2 H -0.0261715367 -0.0000000000 -0.0322431466
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3 H -0.0261715367 -0.0000000000 0.0322431466
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Value of the MolecularEnergy: -75.1788909114
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 6.740715e-09 (1.000000e-08) (computed)
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gradient_accuracy = 6.740715e-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: H2O
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molecule<Molecule>: (
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[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
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[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
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[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
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{ n atoms geometry }={
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1 O [ -0.0641683504 0.0000000000 0.0000000000]
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2 H [ 0.5091991411 -0.0000000000 0.7540982555]
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3 H [ 0.5091991411 -0.0000000000 -0.7540982555]
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15.99491 1.00783 1.00783
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STRE s1 0.94732 1 2 O-H
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STRE s2 0.94732 1 3 O-H
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BEND b1 105.50598 2 1 3 H-O-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 O -0.942641 3.747913 5.184027 0.010702
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2 H 0.471321 0.528679
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3 H 0.471321 0.528679
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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_h2ohfsultrafine631gsauto.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: 4.50 4.49
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one electron gradient: 0.00 0.01
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overlap gradient: 0.01 0.00
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two electron gradient: 4.49 4.48
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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 0.02
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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 18:51:12 2005