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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: Sun Apr 7 06:29:41 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/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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USCF::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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USCF::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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nuclear repulsion energy = 9.1571164588
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iter 1 energy = -74.6468200575 delta = 7.47315e-01
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iter 2 energy = -74.9176265779 delta = 1.87087e-01
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iter 3 energy = -74.9557846376 delta = 8.27062e-02
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iter 4 energy = -74.9602947172 delta = 3.46353e-02
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iter 5 energy = -74.9606660586 delta = 1.05354e-02
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iter 6 energy = -74.9607011362 delta = 3.50014e-03
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iter 7 energy = -74.9607024386 delta = 6.78915e-04
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iter 8 energy = -74.9607024810 delta = 1.19965e-04
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iter 9 energy = -74.9607024826 delta = 2.31818e-05
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iter 10 energy = -74.9607024827 delta = 4.51906e-06
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total scf energy = -74.9607024827
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Projecting the guess density.
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The number of electrons in the guess density = 5
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 4.46641
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Minimum orthogonalization residual = 0.0188915
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The number of electrons in the projected density = 4.99569
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Projecting the guess density.
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The number of electrons in the guess density = 5
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The number of electrons in the projected density = 4.99569
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matrixkit = <ReplSCMatrixKit>
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filename = uscf_h2oublyp6311gssc2v
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restart_file = uscf_h2oublyp6311gssc2v.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 = 1.57922
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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 = -0.000218405554
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iter 1 energy = -76.0598233293 delta = 9.87876e-02
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Total integration points = 4049
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Integrated electron density error = -0.000208099159
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iter 2 energy = -76.4191580759 delta = 4.29180e-02
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Total integration points = 11317
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Integrated electron density error = -0.000009017156
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iter 3 energy = -76.4243187448 delta = 7.46736e-03
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Total integration points = 11317
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Integrated electron density error = -0.000007210473
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iter 4 energy = -76.4269531082 delta = 3.30526e-03
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Total integration points = 24639
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Integrated electron density error = -0.000004355399
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iter 5 energy = -76.4273223430 delta = 7.64710e-04
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Total integration points = 24639
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Integrated electron density error = -0.000004358293
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iter 6 energy = -76.4273613567 delta = 2.95823e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000550334
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iter 7 energy = -76.4273633572 delta = 7.56996e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000550220
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iter 8 energy = -76.4273634367 delta = 2.40479e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000550118
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iter 9 energy = -76.4273634504 delta = 9.90025e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000550114
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iter 10 energy = -76.4273634530 delta = 4.23617e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000550123
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iter 11 energy = -76.4273634671 delta = 1.89162e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000550122
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iter 12 energy = -76.4273634672 delta = 8.10279e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000550127
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iter 13 energy = -76.4273634673 delta = 3.46582e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000550126
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iter 14 energy = -76.4273634673 delta = 1.55579e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000550125
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iter 15 energy = -76.4273634673 delta = 6.89211e-08
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Total integration points = 46071
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Integrated electron density error = 0.000000550125
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iter 16 energy = -76.4273634673 delta = 3.06678e-08
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Total integration points = 46071
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Integrated electron density error = 0.000000550125
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iter 17 energy = -76.4273634673 delta = 1.34007e-08
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<S^2>exact = 0.000000
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total scf energy = -76.4273634673
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SCF::compute: gradient accuracy = 1.0000000e-06
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Initializing ShellExtent
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ave nsh/cell = 1.57922
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Total integration points = 46071
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Integrated electron density error = 0.000000550344
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1 O -0.0000000000 0.0000000000 -0.0239212309
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2 H -0.0019721856 -0.0000000000 0.0119606154
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3 H 0.0019721856 -0.0000000000 0.0119606155
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Value of the MolecularEnergy: -76.4273634673
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Gradient of the MolecularEnergy:
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Unrestricted Kohn-Sham (UKS) Parameters:
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value_accuracy = 6.070992e-09 (1.000000e-08) (computed)
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gradient_accuracy = 6.070992e-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) ne(D)
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1 O -0.880830 3.739998 5.134467 0.006364
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2 H 0.440415 0.556728 0.002857
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3 H 0.440415 0.556728 0.002857
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density_reset_frequency = 10
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level_shift = 0.250000
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UnrestrictedSCF Parameters:
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charge = 0.0000000000
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Standard Density Functional: BLYP
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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: 11.56 15.33
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one electron gradient: 0.03 0.03
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overlap gradient: 0.01 0.01
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two electron gradient: 11.52 15.29
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integrate: 11.08 14.83
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integrate: 26.83 41.89
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start thread: 0.20 0.19
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stop thread: 0.00 0.03
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start thread: 0.00 0.00
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stop thread: 0.00 0.00
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End Time: Sun Apr 7 06:30:40 2002