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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 18:47:45 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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IntCoorGen: generated 3 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 3 coordinates
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found 2 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.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 = 1.91709
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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 = 15938 bytes
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integral cache = 31983614 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 = 4.79354
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Minimum orthogonalization residual = 0.0213921
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The number of electrons in the projected density = 9.9586
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matrixkit = <ReplSCMatrixKit>
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filename = basis1_h2oscf321ppgc2v
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restart_file = basis1_h2oscf321ppgc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 20567 bytes
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integral cache = 31976393 bytes
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nuclear repulsion energy = 9.2104861547
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iter 1 energy = -75.4804030705 delta = 2.21582e-01
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iter 2 energy = -75.5985242630 delta = 3.71999e-02
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iter 3 energy = -75.6152351753 delta = 1.28748e-02
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iter 4 energy = -75.6189138208 delta = 5.10526e-03
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iter 5 energy = -75.6195522300 delta = 3.26076e-03
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iter 6 energy = -75.6195637873 delta = 4.05860e-04
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iter 7 energy = -75.6195641991 delta = 7.31384e-05
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iter 8 energy = -75.6195642235 delta = 1.94601e-05
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iter 9 energy = -75.6195642240 delta = 2.81848e-06
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iter 10 energy = -75.6195642241 delta = 1.07024e-06
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iter 11 energy = -75.6195642241 delta = 1.27981e-07
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iter 12 energy = -75.6195642241 delta = 2.79402e-08
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HOMO is 1 B2 = -0.514119
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LUMO is 4 A1 = 0.040230
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total scf energy = -75.6195642241
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 O -0.0000000000 0.0000000000 -0.0087057863
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2 H -0.0119066584 -0.0000000000 0.0043528931
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3 H 0.0119066584 -0.0000000000 0.0043528931
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Value of the MolecularEnergy: -75.6195642241
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Gradient of the MolecularEnergy:
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value_accuracy = 5.543433e-09 (1.000000e-08) (computed)
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gradient_accuracy = 5.543433e-07 (1.000000e-06) (computed)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular Coordinates:
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IntMolecularCoor Parameters:
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scale_bonds = 1.0000000000
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scale_bends = 1.0000000000
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scale_tors = 1.0000000000
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scale_outs = 1.0000000000
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symmetry_tolerance = 1.000000e-05
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simple_tolerance = 1.000000e-03
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coordinate_tolerance = 1.000000e-07
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have_fixed_values = 0
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max_update_steps = 100
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max_update_disp = 0.500000
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have_fixed_values = 0
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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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STRE s1 0.95441 1 2 O-H
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STRE s2 0.95441 1 3 O-H
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BEND b1 109.62251 2 1 3 H-O-H
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SymmMolecularCoor Parameters:
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change_coordinates = no
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transform_hessian = yes
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max_kappa2 = 10.000000
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Natural Population Analysis:
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n atom charge ne(S) ne(P)
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1 O -0.978928 3.754441 5.224487
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2 H 0.489464 0.510536
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3 H 0.489464 0.510536
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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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The following keywords in "basis1_h2oscf321ppgc2v.in" were ignored:
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mpqc:mole:guess_wavefunction:multiplicity
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mpqc:mole:multiplicity
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compute gradient: 0.02 0.02
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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: 0.01 0.01
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contribution: 0.01 0.01
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start thread: 0.01 0.01
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stop thread: 0.00 0.00
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start thread: 0.01 0.02
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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 18:47:46 2005