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MPQC: Massively Parallel Quantum Chemistry
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Version 2.1.0-alpha-gcc3
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Machine: i686-pc-linux-gnu
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User: cljanss@aros.ca.sandia.gov
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Start Time: Sat Apr 6 14:03:28 2002
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Using ProcMessageGrp for message passing (number of nodes = 1).
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Using PthreadThreadGrp for threading (number of threads = 2).
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Using ProcMemoryGrp for distributed shared memory.
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Total number of processors = 2
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/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 = 1.91709
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Minimum orthogonalization residual = 0.341238
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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 = 31876 bytes
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integral cache = 7967676 bytes
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nuclear repulsion energy = 9.2104861547
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iter 1 energy = -74.6502873692 delta = 7.46840e-01
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iter 2 energy = -74.9396377448 delta = 2.26644e-01
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iter 3 energy = -74.9587707069 delta = 6.77230e-02
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iter 4 energy = -74.9598296477 delta = 1.97077e-02
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iter 5 energy = -74.9598805126 delta = 4.60729e-03
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iter 6 energy = -74.9598807963 delta = 3.15131e-04
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iter 7 energy = -74.9598807973 delta = 2.01451e-05
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HOMO is 1 B2 = -0.387218
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LUMO is 4 A1 = 0.598273
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total scf energy = -74.9598807973
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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 = 4.47996
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Minimum orthogonalization residual = 0.0185137
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The number of electrons in the projected density = 9.99141
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matrixkit = <ReplSCMatrixKit>
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filename = methods_clks_blyp
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restart_file = methods_clks_blyp.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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Initializing ShellExtent
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ave nsh/cell = 1.57949
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integral intermediate storage = 260598 bytes
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integral cache = 15731962 bytes
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nuclear repulsion energy = 9.2104861547
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Total integration points = 4049
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Integrated electron density error = -0.000245176044
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iter 1 energy = -76.0581370190 delta = 9.87174e-02
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Total integration points = 11317
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Integrated electron density error = -0.000005675087
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iter 2 energy = -76.4114475147 delta = 4.91685e-02
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Total integration points = 11317
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Integrated electron density error = -0.000012542080
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iter 3 energy = -76.3972308133 delta = 1.49140e-02
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Total integration points = 11317
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Integrated electron density error = -0.000008497783
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iter 4 energy = -76.4268108642 delta = 8.56296e-03
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Total integration points = 46071
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Integrated electron density error = 0.000000626868
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iter 5 energy = -76.4270809264 delta = 7.51974e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000626561
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iter 6 energy = -76.4270913941 delta = 1.48590e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000626367
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iter 7 energy = -76.4270914047 delta = 6.37911e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000626373
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iter 8 energy = -76.4270914055 delta = 1.52534e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000626377
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iter 9 energy = -76.4270914055 delta = 1.12807e-07
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HOMO is 1 B2 = -0.232690
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LUMO is 4 A1 = 0.009257
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total scf energy = -76.4270914055
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SCF::compute: gradient accuracy = 1.0000000e-06
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Initializing ShellExtent
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ave nsh/cell = 1.57949
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Total integration points = 46071
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Integrated electron density error = 0.000000626627
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1 O -0.0000000000 0.0000000000 -0.0301947561
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2 H -0.0066638770 0.0000000000 0.0150973780
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3 H 0.0066638771 -0.0000000000 0.0150973781
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Value of the MolecularEnergy: -76.4270914055
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 3.157765e-09 (1.000000e-08) (computed)
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gradient_accuracy = 3.157765e-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 0.3700000000]
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2 H [ 0.7800000000 0.0000000000 -0.1800000000]
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3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
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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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Object of type SlaterXFunctional
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Object of type Becke88XFunctional
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Object of type LYPCFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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compute gradient: 10.85 13.12
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one electron gradient: 0.03 0.02
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overlap gradient: 0.01 0.01
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two electron gradient: 10.81 13.08
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integrate: 10.39 12.64
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contribution: 0.08 0.10
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start thread: 0.08 0.08
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stop thread: 0.00 0.02
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integrate: 7.73 10.81
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local data: 0.01 0.00
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start thread: 0.10 0.11
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stop thread: 0.00 0.01
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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: Sat Apr 6 14:03:53 2002