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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 14:14:32 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/6-311PPgSS.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 = 1.91709
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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 = 31876 bytes
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integral cache = 31967676 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 canonical orthogonalization.
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n(orthog SO): 10 2 6 5
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WARNING: 13 basis functions discarded.
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Maximum orthogonalization residual = 6.20016
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Minimum orthogonalization residual = 0.375606
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The number of electrons in the projected density = 9.90103
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matrixkit = <ReplSCMatrixKit>
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filename = orthog_h2ohfs6311ppgssc2vt1can
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restart_file = orthog_h2ohfs6311ppgssc2vt1can.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 = 1.59663
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integral intermediate storage = 277872 bytes
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integral cache = 31711472 bytes
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nuclear repulsion energy = 9.2104861547
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Total integration points = 4049
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Integrated electron density error = -0.000254178287
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iter 1 energy = -74.7053094644 delta = 7.08586e-02
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Total integration points = 11317
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Integrated electron density error = -0.000047641364
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iter 2 energy = -74.9581252015 delta = 2.86644e-02
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Total integration points = 11317
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Integrated electron density error = -0.000033976833
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iter 3 energy = -74.9479627376 delta = 7.50925e-03
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Total integration points = 11317
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Integrated electron density error = -0.000039133224
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iter 4 energy = -74.9700456820 delta = 4.01921e-03
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Total integration points = 46071
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Integrated electron density error = 0.000000642853
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iter 5 energy = -74.9701723165 delta = 2.99011e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000640593
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iter 6 energy = -74.9701827864 delta = 9.04635e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000645284
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iter 7 energy = -74.9701827949 delta = 2.81401e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000645293
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iter 8 energy = -74.9701827952 delta = 3.78645e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000645321
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iter 9 energy = -74.9701827951 delta = 1.66330e-08
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HOMO is 1 B2 = -0.259152
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LUMO is 4 A1 = 0.028472
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total scf energy = -74.9701827951
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SCF::compute: gradient accuracy = 1.0000000e-06
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Initializing ShellExtent
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ave nsh/cell = 1.59663
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Total integration points = 46071
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Integrated electron density error = 0.000000633074
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1 O -0.0000000000 0.0000000000 0.1152970874
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2 H 0.0807868443 0.0000000000 -0.0576485437
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3 H -0.0807868443 -0.0000000000 -0.0576485437
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Value of the MolecularEnergy: -74.9701827951
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 1.632534e-09 (1.000000e-08) (computed)
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gradient_accuracy = 1.632534e-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) ne(D)
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1 O -0.938207 3.637651 5.294375 0.006181
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2 H 0.469103 0.520106 0.010791
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3 H 0.469103 0.520106 0.010791
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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: HFS
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Object of type SlaterXFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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The following keywords in "orthog_h2ohfs6311ppgssc2vt1can.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: 3.68 4.08
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one electron gradient: 0.03 0.03
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overlap gradient: 0.02 0.01
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two electron gradient: 3.63 4.04
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contribution: 0.14 0.17
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start thread: 0.14 0.14
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stop thread: 0.00 0.03
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local data: 0.01 0.00
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start thread: 0.20 0.20
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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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local data: 0.00 0.00
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End Time: Sat Apr 6 14:14:42 2002