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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 18:47:44 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/6-31PPg.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 = 1.5583
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Minimum orthogonalization residual = 0.46927
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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 = 12398 bytes
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integral cache = 31987266 bytes
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nuclear repulsion energy = 4.7625952410
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iter 1 energy = -98.3085820448 delta = 9.40176e-01
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iter 2 energy = -98.5527588605 delta = 2.16372e-01
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iter 3 energy = -98.5702034832 delta = 6.76557e-02
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iter 4 energy = -98.5704880239 delta = 7.76117e-03
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iter 5 energy = -98.5704897454 delta = 4.86598e-04
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iter 6 energy = -98.5704897463 delta = 1.64698e-05
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HOMO is 1 B1 = -0.462377
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LUMO is 4 A1 = 0.546982
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total scf energy = -98.5704897463
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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 = 3.82441
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Minimum orthogonalization residual = 0.0246426
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The number of electrons in the projected density = 9.94724
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matrixkit = <ReplSCMatrixKit>
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filename = basis1_hfscf631ppgc2v
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restart_file = basis1_hfscf631ppgc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 22252 bytes
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integral cache = 31975572 bytes
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nuclear repulsion energy = 4.7625952410
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iter 1 energy = -99.8072445763 delta = 2.78843e-01
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iter 2 energy = -99.9564917367 delta = 5.22333e-02
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iter 3 energy = -99.9851651907 delta = 2.15710e-02
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iter 4 energy = -99.9897435159 delta = 6.84032e-03
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iter 5 energy = -99.9904155869 delta = 3.42917e-03
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iter 6 energy = -99.9904419967 delta = 6.62179e-04
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iter 7 energy = -99.9904422903 delta = 7.31213e-05
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iter 8 energy = -99.9904422929 delta = 5.99913e-06
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iter 9 energy = -99.9904422929 delta = 1.02133e-06
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iter 10 energy = -99.9904422929 delta = 1.02361e-07
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iter 11 energy = -99.9904422929 delta = 1.17437e-08
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HOMO is 1 B1 = -0.646910
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LUMO is 4 A1 = 0.035821
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total scf energy = -99.9904422929
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 H 0.0000000000 0.0000000000 0.0680800753
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2 F 0.0000000000 0.0000000000 -0.0680800753
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Value of the MolecularEnergy: -99.9904422929
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Gradient of the MolecularEnergy:
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value_accuracy = 6.687878e-10 (1.000000e-08) (computed)
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gradient_accuracy = 6.687878e-08 (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: HF
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ 0.0000000000 0.0000000000 0.5000000000]
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2 F [ 0.0000000000 0.0000000000 -0.5000000000]
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STRE s1 1.00000 1 2 H-F
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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)
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1 H 0.582873 0.417127
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2 F -0.582873 3.934425 5.648447
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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 "basis1_hfscf631ppgc2v.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: 0.02 0.02
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one electron gradient: 0.00 0.00
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overlap gradient: 0.00 0.00
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two electron gradient: 0.02 0.02
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contribution: 0.01 0.01
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start thread: 0.01 0.01
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stop thread: 0.00 0.00
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start thread: 0.02 0.02
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stop thread: 0.00 0.00
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local data: 0.00 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 18:47:45 2005