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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 18:51:17 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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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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CLSCF::init: total charge = 0
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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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Using guess wavefunction as starting vector
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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 = 15983614 bytes
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nuclear repulsion energy = 9.1571164826
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iter 1 energy = -74.6468200605 delta = 7.47315e-01
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iter 2 energy = -74.9403205737 delta = 2.28186e-01
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iter 3 energy = -74.9595588686 delta = 6.73664e-02
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iter 4 energy = -74.9606496992 delta = 1.99313e-02
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iter 5 energy = -74.9607021278 delta = 4.63824e-03
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iter 6 energy = -74.9607024807 delta = 3.51696e-04
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iter 7 energy = -74.9607024819 delta = 2.28520e-05
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HOMO is 1 B2 = -0.386942
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LUMO is 4 A1 = 0.592900
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total scf energy = -74.9607024819
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matrixkit = <ReplSCMatrixKit>
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restart_file = ckpt_clscf.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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iter 1 energy = -74.9607024819 delta = 7.73012e-01
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iter 2 energy = -74.9607024819 delta = 1.42037e-09
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HOMO is 1 B2 = -0.386942
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LUMO is 4 A1 = 0.592900
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total scf energy = -74.9607024819
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 O 0.0000000000 0.0000000000 -0.0729842550
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2 H -0.0120904584 -0.0000000000 0.0364921275
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3 H 0.0120904584 -0.0000000000 0.0364921275
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Value of the MolecularEnergy: -74.9607024819
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Gradient of the MolecularEnergy:
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value_accuracy = 3.528193e-10 (1.000000e-08) (computed)
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gradient_accuracy = 3.528193e-08 (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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compute gradient: 0.01 0.01
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one electron gradient: 0.01 0.00
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overlap gradient: 0.00 0.00
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two electron gradient: 0.00 0.01
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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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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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local data: 0.00 0.00
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End Time: Sun Jan 9 18:51:17 2005