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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 13:12:46 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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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 /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.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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CLSCF::init: total charge = 0
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matrixkit = <ReplSCMatrixKit>
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filename = clscf_h2obpw91sto3gc1
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restart_file = clscf_h2obpw91sto3gc1.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 = 1.20363
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integral intermediate storage = 31876 bytes
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integral cache = 31967676 bytes
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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 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 = 31876 bytes
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integral cache = 31967676 bytes
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Starting from core Hamiltonian guess
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nuclear repulsion energy = 9.1571164588
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iter 1 energy = -74.6468200575 delta = 7.47196e-01
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iter 2 energy = -74.9403205745 delta = 2.23216e-01
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iter 3 energy = -74.9595428818 delta = 6.69340e-02
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iter 4 energy = -74.9606520926 delta = 2.02576e-02
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iter 5 energy = -74.9607020706 delta = 4.09811e-03
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iter 6 energy = -74.9607024821 delta = 3.66040e-04
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iter 7 energy = -74.9607024827 delta = 1.47732e-05
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HOMO is 5 A = -0.386942
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LUMO is 6 A = 0.592900
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total scf energy = -74.9607024827
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nuclear repulsion energy = 9.1571164588
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Total integration points = 4049
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Integrated electron density error = 0.000133309377
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iter 1 energy = -75.3011126424 delta = 7.72168e-01
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Total integration points = 11317
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Integrated electron density error = 0.000020162591
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iter 2 energy = -75.3017162529 delta = 1.91382e-02
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Total integration points = 11317
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Integrated electron density error = 0.000020271656
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iter 3 energy = -75.3017228706 delta = 4.46369e-03
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Total integration points = 24639
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Integrated electron density error = -0.000000620202
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iter 4 energy = -75.3017331984 delta = 1.83556e-03
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Total integration points = 46071
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Integrated electron density error = 0.000001555403
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iter 5 energy = -75.3017358629 delta = 3.27560e-05
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Total integration points = 46071
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Integrated electron density error = 0.000001555397
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iter 6 energy = -75.3017358629 delta = 2.00339e-06
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Total integration points = 46071
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Integrated electron density error = 0.000001555396
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iter 7 energy = -75.3017358629 delta = 5.17584e-08
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HOMO is 5 A = -0.066628
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LUMO is 6 A = 0.297657
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total scf energy = -75.3017358629
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SCF::compute: gradient accuracy = 1.0000000e-06
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Initializing ShellExtent
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ave nsh/cell = 1.20363
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Total integration points = 46071
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Integrated electron density error = 0.000001555561
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1 O -0.0000000017 -0.0000000032 -0.1267337578
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2 H -0.0434951194 0.0000000002 0.0633668777
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3 H 0.0434951211 0.0000000030 0.0633668801
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Value of the MolecularEnergy: -75.3017358629
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 3.474120e-09 (1.000000e-08) (computed)
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gradient_accuracy = 3.474120e-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 0.3693729440]
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2 H [ 0.7839758990 0.0000000000 -0.1846864720]
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3 H [ -0.7839758990 0.0000000000 -0.1846864720]
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15.99491 1.00783 1.00783
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STRE s1 0.96000 1 2 O-H
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STRE s2 0.96000 1 3 O-H
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BEND b1 109.50000 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 -0.400989 3.753915 4.647074
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2 H 0.200495 0.799505
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3 H 0.200495 0.799505
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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: BPW91
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Object of type SlaterXFunctional
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Object of type Becke88XFunctional
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Object of type PW91CFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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The following keywords in "clscf_h2obpw91sto3gc1.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: 1.80 2.13
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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: 1.79 2.12
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contribution: 0.00 0.01
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start thread: 0.00 0.01
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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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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 13:12:52 2002