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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 13:47:01 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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HSOSSCF::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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HSOSSCF::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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HOMO is 1 B2 = -0.386942
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LUMO is 4 A1 = 0.592900
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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 = 10
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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 = 9.99139
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matrixkit = <ReplSCMatrixKit>
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filename = hsosscf_h2ohsosb3lyp6311gssc2v
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restart_file = hsosscf_h2ohsosb3lyp6311gssc2v.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 = -0.000222256206
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iter 1 energy = -76.0909756662 delta = 9.87876e-02
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Total integration points = 11317
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Integrated electron density error = -0.000010296231
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iter 2 energy = -76.4372070824 delta = 4.02150e-02
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Total integration points = 11317
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Integrated electron density error = -0.000009079173
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iter 3 energy = -76.4452229943 delta = 6.64387e-03
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Total integration points = 24639
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Integrated electron density error = -0.000004390877
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iter 4 energy = -76.4462499960 delta = 2.67950e-03
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Total integration points = 24639
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Integrated electron density error = -0.000004401652
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iter 5 energy = -76.4466722481 delta = 9.43404e-04
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Total integration points = 24639
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Integrated electron density error = -0.000004411588
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iter 6 energy = -76.4466981888 delta = 3.45136e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000536328
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iter 7 energy = -76.4467005369 delta = 1.15989e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000536298
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iter 8 energy = -76.4467008251 delta = 4.51743e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000536316
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iter 9 energy = -76.4467008746 delta = 1.82953e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000536301
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iter 10 energy = -76.4467008833 delta = 7.73510e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000536303
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iter 11 energy = -76.4467008845 delta = 2.94480e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000536304
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iter 12 energy = -76.4467008847 delta = 1.17228e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000536307
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iter 13 energy = -76.4467008847 delta = 4.57394e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000536307
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iter 14 energy = -76.4467008847 delta = 1.72885e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000536308
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iter 15 energy = -76.4467008847 delta = 6.47331e-08
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Total integration points = 46071
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Integrated electron density error = 0.000000536308
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iter 16 energy = -76.4467008847 delta = 2.61761e-08
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HOMO is 1 B2 = -0.297829
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LUMO is 4 A1 = 0.030074
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total scf energy = -76.4467008847
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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 = 0.000000536492
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1 O -0.0000000000 0.0000000000 -0.0122655069
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2 H 0.0055173297 -0.0000000000 0.0061327535
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3 H -0.0055173297 -0.0000000000 0.0061327535
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Value of the MolecularEnergy: -76.4467008847
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Gradient of the MolecularEnergy:
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Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
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value_accuracy = 8.425126e-09 (1.000000e-08) (computed)
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gradient_accuracy = 8.425126e-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 -0.891485 3.739077 5.145773 0.006636
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2 H 0.445743 0.551395 0.002862
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3 H 0.445743 0.551395 0.002862
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density_reset_frequency = 10
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level_shift = 0.250000
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charge = 0.0000000000
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Standard Density Functional: B3LYP
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Object of type SlaterXFunctional
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Object of type Becke88XFunctional
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Object of type VWN1LCFunctional
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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: 11.53 14.28
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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: 11.49 14.24
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integrate: 11.07 13.79
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integrate: 26.78 39.89
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start thread: 0.17 0.17
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stop thread: 0.00 0.02
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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: Sat Apr 6 13:47:57 2002