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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 13:07:03 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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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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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 = 31876 bytes
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integral cache = 31967676 bytes
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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 = -74.9403205745 delta = 2.28186e-01
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iter 3 energy = -74.9595588694 delta = 6.73664e-02
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iter 4 energy = -74.9606496999 delta = 1.99313e-02
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iter 5 energy = -74.9607021286 delta = 4.63824e-03
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iter 6 energy = -74.9607024815 delta = 3.51696e-04
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iter 7 energy = -74.9607024827 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 = -74.9607024827
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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 = clscf_h2ob3lyp6311gssc2v
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restart_file = clscf_h2ob3lyp6311gssc2v.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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integral intermediate storage = 260598 bytes
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integral cache = 31731962 bytes
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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 = -0.000222256213
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iter 1 energy = -76.0909756668 delta = 9.87876e-02
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Total integration points = 11317
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Integrated electron density error = -0.000006690291
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iter 2 energy = -76.4372652763 delta = 4.54440e-02
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Total integration points = 11317
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Integrated electron density error = -0.000010155843
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iter 3 energy = -76.4352722998 delta = 1.01712e-02
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Total integration points = 11317
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Integrated electron density error = -0.000007595609
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iter 4 energy = -76.4465674106 delta = 5.31899e-03
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Total integration points = 46071
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Integrated electron density error = 0.000000536743
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iter 5 energy = -76.4466977687 delta = 5.08430e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000536516
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iter 6 energy = -76.4467008777 delta = 8.03579e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000536308
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iter 7 energy = -76.4467008846 delta = 7.12854e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000536308
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iter 8 energy = -76.4467008847 delta = 6.20705e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000536307
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iter 9 energy = -76.4467008847 delta = 3.37476e-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 -0.0122654952
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2 H 0.0055173347 -0.0000000000 0.0061327476
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3 H -0.0055173347 -0.0000000000 0.0061327476
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Value of the MolecularEnergy: -76.4467008847
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 5.331789e-09 (1.000000e-08) (computed)
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gradient_accuracy = 5.331789e-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 = 0.000000
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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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The following keywords in "clscf_h2ob3lyp6311gssc2v.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: 10.94 13.17
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one electron gradient: 0.02 0.02
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overlap gradient: 0.01 0.01
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two electron gradient: 10.91 13.13
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integrate: 10.49 12.70
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contribution: 0.08 0.10
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start thread: 0.08 0.08
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stop thread: 0.00 0.02
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integrate: 8.26 11.34
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local data: 0.00 0.00
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start thread: 0.11 0.10
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stop thread: 0.01 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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local data: 0.00 0.00
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End Time: Sat Apr 6 13:07:29 2002