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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 18:50:09 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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Restored <CLKS> from ckpt_0clkssvwn1.wfn
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matrixkit = <ReplSCMatrixKit>
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filename = ckpt_1clkssvwn1
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restart_file = ckpt_0clkssvwn1.wfn
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Value of the MolecularEnergy: -74.7296231453
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 15938 bytes
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integral cache = 15983614 bytes
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nuclear repulsion energy = 9.1571164826
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Total integration points = 4049
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Integrated electron density error = 0.000134768008
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iter 1 energy = -74.7297704781 delta = 7.75113e-01
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Total integration points = 46071
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Integrated electron density error = 0.000001552880
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iter 2 energy = -74.7296231243 delta = 6.82631e-05
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Total integration points = 46071
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Integrated electron density error = 0.000001552880
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iter 3 energy = -74.7296231418 delta = 4.26719e-05
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Total integration points = 46071
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Integrated electron density error = 0.000001552879
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iter 4 energy = -74.7296231433 delta = 9.89683e-06
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Total integration points = 46071
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Integrated electron density error = 0.000001552873
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iter 5 energy = -74.7296231443 delta = 6.25928e-06
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Total integration points = 46071
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Integrated electron density error = 0.000001552873
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iter 6 energy = -74.7296231447 delta = 3.55373e-06
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Total integration points = 46071
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Integrated electron density error = 0.000001552872
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iter 7 energy = -74.7296231453 delta = 1.27658e-05
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HOMO is 1 B2 = -0.053835
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LUMO is 4 A1 = 0.307732
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total scf energy = -74.7296231453
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SCF::compute: gradient accuracy = 1.0000000e-06
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Total integration points = 46071
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Integrated electron density error = 0.000001553020
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1 O -0.0000000000 -0.0000000000 -0.1159955771
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2 H -0.0397298515 0.0000000000 0.0579977885
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3 H 0.0397298515 0.0000000000 0.0579977885
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 3.623298e-11 (1.000000e-08) (computed)
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gradient_accuracy = 3.623298e-09 (1.000000e-06) (computed)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular formula: H2O
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 O [ 0.0000000000 0.0000000000 0.3693729400]
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2 H [ 0.7839759000 0.0000000000 -0.1846864700]
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3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
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15.99491 1.00783 1.00783
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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: SVWN1
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Object of type SlaterXFunctional
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Object of type VWN1LCFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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compute gradient: 0.51 0.51
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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: 0.51 0.51
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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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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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End Time: Sun Jan 9 18:50:11 2005