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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 18:48:34 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 1 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 0 coordinates
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found 1 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.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 = 1.6345
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Minimum orthogonalization residual = 0.420528
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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 = 15938 bytes
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integral cache = 31983182 bytes
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nuclear repulsion energy = 4.1692752952
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iter 1 energy = -239.2358205773 delta = 7.21225e-01
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iter 2 energy = -239.4917286154 delta = 1.77776e-01
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iter 3 energy = -239.4957148813 delta = 2.36302e-02
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iter 4 energy = -239.4957563010 delta = 2.34027e-03
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iter 5 energy = -239.4957570653 delta = 2.54080e-04
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iter 6 energy = -239.4957568385 delta = 2.26459e-05
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HOMO is 5 A1 = -0.133109
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LUMO is 2 B1 = 0.366404
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total scf energy = -239.4957568385
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Projecting the guess density.
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The number of electrons in the guess density = 14
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 5.22072
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Minimum orthogonalization residual = 0.00604439
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The number of electrons in the projected density = 13.9593
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matrixkit = <ReplSCMatrixKit>
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filename = basis2_alhscf631ppgsc2v
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restart_file = basis2_alhscf631ppgsc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 127589 bytes
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integral cache = 31866795 bytes
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nuclear repulsion energy = 4.1692752952
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iter 1 energy = -242.2341738121 delta = 4.01014e-01
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iter 2 energy = -242.4304806090 delta = 2.50656e-01
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iter 3 energy = -242.4386488178 delta = 2.66236e-02
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iter 4 energy = -242.4391721443 delta = 5.19175e-03
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iter 5 energy = -242.4392094943 delta = 1.44498e-03
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iter 6 energy = -242.4392121288 delta = 4.52595e-04
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iter 7 energy = -242.4392121880 delta = 6.72746e-05
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iter 8 energy = -242.4392121895 delta = 1.11028e-05
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iter 9 energy = -242.4392121896 delta = 1.53788e-06
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iter 10 energy = -242.4392121896 delta = 5.96825e-07
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iter 11 energy = -242.4392121896 delta = 5.33903e-08
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HOMO is 5 A1 = -0.287999
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LUMO is 2 B2 = 0.019201
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total scf energy = -242.4392121896
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 Al 0.0000000000 0.0000000000 0.0004473073
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2 H 0.0000000000 0.0000000000 -0.0004473073
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Value of the MolecularEnergy: -242.4392121896
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Gradient of the MolecularEnergy:
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value_accuracy = 4.720948e-09 (1.000000e-08) (computed)
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gradient_accuracy = 4.720948e-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: HAl
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 Al [ 0.0000000000 0.0000000000 0.0000000000]
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2 H [ 0.0000000000 0.0000000000 1.6500000000]
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STRE s1 1.65000 1 2 Al-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 Al 0.641533 5.856099 6.491309 0.011059
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2 H -0.641533 1.641533
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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_alhscf631ppgsc2v.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: 0.11 0.11
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one electron gradient: 0.00 0.01
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overlap gradient: 0.01 0.00
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two electron gradient: 0.10 0.10
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contribution: 0.04 0.04
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start thread: 0.04 0.04
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stop thread: 0.00 0.00
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start thread: 0.13 0.14
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stop thread: 0.00 0.00
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local data: 0.01 0.00
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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: Sun Jan 9 18:48:35 2005