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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 18:50:40 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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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 = 1.9104
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Minimum orthogonalization residual = 0.344888
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matrixkit = <ReplSCMatrixKit>
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filename = ckpt_clkshfg96
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restart_file = ckpt_clkshfg96.ckpt
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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 = 0.000227722444
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iter 1 energy = -74.6474044625 delta = 7.47315e-01
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Total integration points = 4049
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Integrated electron density error = 0.000091923155
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iter 2 energy = -74.8170437094 delta = 4.74175e-01
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Total integration points = 4049
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Integrated electron density error = 0.000139192182
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iter 3 energy = -74.9352456426 delta = 2.07138e-01
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Total integration points = 11317
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Integrated electron density error = 0.000020064366
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iter 4 energy = -74.9421727230 delta = 3.72834e-02
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Total integration points = 24639
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Integrated electron density error = -0.000000613151
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iter 5 energy = -74.9421958021 delta = 1.98005e-03
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Total integration points = 46071
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Integrated electron density error = 0.000001555441
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iter 6 energy = -74.9421966106 delta = 7.62779e-05
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Total integration points = 46071
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Integrated electron density error = 0.000001555434
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iter 7 energy = -74.9421966106 delta = 7.78485e-07
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Total integration points = 46071
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Integrated electron density error = 0.000001555434
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iter 8 energy = -74.9421966106 delta = 1.36675e-07
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HOMO is 1 B2 = -0.028266
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LUMO is 4 A1 = 0.332203
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total scf energy = -74.9421966106
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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 = 0.000001555602
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1 O -0.0000000001 -0.0000000000 -0.1435144069
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2 H -0.0546856896 0.0000000001 0.0717572034
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3 H 0.0546856897 -0.0000000000 0.0717572035
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Value of the MolecularEnergy: -74.9421966106
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 4.890946e-09 (1.000000e-08) (computed)
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gradient_accuracy = 4.890946e-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: HFG96
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Object of type G96XFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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The following keywords in "ckpt_clkshfg96.in" were ignored:
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compute gradient: 0.81 0.81
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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: 0.81 0.81
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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: 0.01 0.00
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stop thread: 0.00 0.00
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End Time: Sun Jan 9 18:50:42 2005