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MPQC: Massively Parallel Quantum Chemistry
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Machine: i686-pc-linux-gnu
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Start Time: Sun Jan 9 18:47:45 2005
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Using ProcMessageGrp for message passing (number of nodes = 1).
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Using PthreadThreadGrp for threading (number of threads = 1).
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Using ProcMemoryGrp for distributed shared memory.
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Total number of processors = 1
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Using IntegralV3 by default for molecular integrals evaluation
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Reading file /home/cljanss/src/SC/lib/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 /home/cljanss/src/SC/lib/basis/pc-1-aug.kv.
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Reading file /home/cljanss/src/SC/lib/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 = 1.85534
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Minimum orthogonalization residual = 0.317269
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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 = 20487 bytes
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integral cache = 31978457 bytes
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nuclear repulsion energy = 13.1448202884
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iter 1 energy = -394.0807044144 delta = 7.53776e-01
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iter 2 energy = -394.3040167919 delta = 1.64378e-01
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iter 3 energy = -394.3098964833 delta = 2.85771e-02
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iter 4 energy = -394.3101780191 delta = 7.47406e-03
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iter 5 energy = -394.3101840977 delta = 8.97384e-04
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iter 6 energy = -394.3101841923 delta = 1.51716e-04
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iter 7 energy = -394.3101842184 delta = 3.01669e-06
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HOMO is 2 B2 = -0.277644
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LUMO is 3 B1 = 0.498034
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total scf energy = -394.3101842184
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Projecting the guess density.
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The number of electrons in the guess density = 18
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 5.64269
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Minimum orthogonalization residual = 0.00311703
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The number of electrons in the projected density = 17.9665
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matrixkit = <ReplSCMatrixKit>
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filename = basis2_h2sscfpc1augc2v
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restart_file = basis2_h2sscfpc1augc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 256551 bytes
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integral cache = 31726889 bytes
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nuclear repulsion energy = 13.1448202884
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iter 1 energy = -398.4471635631 delta = 1.76939e-01
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iter 2 energy = -398.6692818869 delta = 3.89597e-02
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iter 3 energy = -398.6817635593 delta = 9.44831e-03
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iter 4 energy = -398.6832195789 delta = 2.37242e-03
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iter 5 energy = -398.6834243847 delta = 1.06111e-03
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iter 6 energy = -398.6834366763 delta = 2.67356e-04
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iter 7 energy = -398.6834369913 delta = 3.69894e-05
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iter 8 energy = -398.6834370059 delta = 6.80264e-06
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iter 9 energy = -398.6834370071 delta = 1.78001e-06
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iter 10 energy = -398.6834370071 delta = 3.84479e-07
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iter 11 energy = -398.6834370071 delta = 5.08435e-08
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iter 12 energy = -398.6834370071 delta = 2.01646e-08
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HOMO is 2 B2 = -0.384346
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LUMO is 6 A1 = 0.030769
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total scf energy = -398.6834370071
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 S -0.0000000000 0.0000000000 -0.0231261786
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2 H -0.0059145095 0.0000000000 0.0115630893
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3 H 0.0059145095 -0.0000000000 0.0115630893
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Value of the MolecularEnergy: -398.6834370071
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Gradient of the MolecularEnergy:
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value_accuracy = 3.153273e-09 (1.000000e-08) (computed)
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gradient_accuracy = 3.153273e-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: H2S
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 S [ 0.0000000000 0.0000000000 0.5802901601]
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2 H [ 0.9900398836 0.0000000000 -0.2851450800]
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3 H [ -0.9900398836 -0.0000000000 -0.2851450800]
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31.97207 1.00783 1.00783
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STRE s1 1.31497 1 2 S-H
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STRE s2 1.31497 1 3 S-H
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BEND b1 97.68387 2 1 3 H-S-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 S -0.273032 5.719126 10.524030 0.029875
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2 H 0.136516 0.858331 0.005153
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3 H 0.136516 0.858331 0.005153
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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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The following keywords in "basis2_h2sscfpc1augc2v.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: 0.77 0.77
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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: 0.72 0.73
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contribution: 0.56 0.57
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start thread: 0.56 0.57
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stop thread: 0.00 0.00
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start thread: 0.93 0.94
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stop thread: 0.00 0.00
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local data: 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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End Time: Sun Jan 9 18:47:47 2005