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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 18:49:48 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_0clkspbe.wfn
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matrixkit = <ReplSCMatrixKit>
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filename = ckpt_1clkspbe
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restart_file = ckpt_0clkspbe.wfn
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Value of the MolecularEnergy: -75.2228685703
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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 = 0.000132434501
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iter 1 energy = -75.2226832980 delta = 7.77597e-01
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Total integration points = 46071
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Integrated electron density error = 0.000001555307
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iter 2 energy = -75.2228685430 delta = 5.88893e-05
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Total integration points = 46071
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Integrated electron density error = 0.000001555311
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iter 3 energy = -75.2228685665 delta = 4.12597e-05
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Total integration points = 46071
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Integrated electron density error = 0.000001555313
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iter 4 energy = -75.2228685682 delta = 9.74275e-06
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Total integration points = 46071
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Integrated electron density error = 0.000001555309
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iter 5 energy = -75.2228685692 delta = 5.28369e-06
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Total integration points = 46071
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Integrated electron density error = 0.000001555310
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iter 6 energy = -75.2228685698 delta = 4.83497e-06
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Total integration points = 46071
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Integrated electron density error = 0.000001555312
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iter 7 energy = -75.2228685703 delta = 8.10405e-06
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HOMO is 1 B2 = -0.062013
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LUMO is 4 A1 = 0.300503
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total scf energy = -75.2228685703
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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 = 0.000001555473
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1 O -0.0000000005 -0.0000000246 -0.1261640136
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2 H -0.0430499046 0.0000000123 0.0630820069
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3 H 0.0430499051 0.0000000122 0.0630820067
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 4.295573e-09 (1.000000e-08) (computed)
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gradient_accuracy = 4.295573e-07 (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: PBE
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Object of type PBEXFunctional
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Object of type PBECFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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compute gradient: 1.49 1.49
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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: 1.49 1.49
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contribution: 0.01 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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End Time: Sun Jan 9 18:49:55 2005