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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 18:48:13 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/6-311g.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 = 1.74886
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Minimum orthogonalization residual = 0.295158
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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 = 1.1339512479
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iter 1 energy = -7.8080178810 delta = 4.76115e-01
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iter 2 energy = -7.8570354013 delta = 6.55902e-02
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iter 3 energy = -7.8598570510 delta = 2.25871e-02
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iter 4 energy = -7.8604845032 delta = 1.39619e-02
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iter 5 energy = -7.8605385713 delta = 5.55944e-03
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iter 6 energy = -7.8605386543 delta = 2.20505e-04
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iter 7 energy = -7.8605386556 delta = 2.32220e-05
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HOMO is 2 A1 = -0.301199
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LUMO is 3 A1 = 0.079500
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total scf energy = -7.8605386556
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Projecting the guess density.
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The number of electrons in the guess density = 4
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 3.74803
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Minimum orthogonalization residual = 0.0257576
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The number of electrons in the projected density = 3.99528
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matrixkit = <ReplSCMatrixKit>
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filename = basis1_lihscf6311gc2v
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restart_file = basis1_lihscf6311gc2v.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 = 1.1339512479
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iter 1 energy = -7.9627920418 delta = 1.09669e-01
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iter 2 energy = -7.9774988888 delta = 3.22170e-02
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iter 3 energy = -7.9779966459 delta = 1.00989e-02
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iter 4 energy = -7.9780398414 delta = 4.13202e-03
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iter 5 energy = -7.9780401708 delta = 1.37216e-04
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iter 6 energy = -7.9780402317 delta = 2.99442e-05
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iter 7 energy = -7.9780402466 delta = 2.00834e-05
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iter 8 energy = -7.9780402466 delta = 1.21073e-06
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iter 9 energy = -7.9780402466 delta = 1.88725e-07
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iter 10 energy = -7.9780402466 delta = 2.90220e-08
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HOMO is 2 A1 = -0.311927
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LUMO is 3 A1 = 0.002514
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total scf energy = -7.9780402466
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 Li 0.0000000000 0.0000000000 -0.0384566764
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2 H 0.0000000000 0.0000000000 0.0384566764
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Value of the MolecularEnergy: -7.9780402466
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Gradient of the MolecularEnergy:
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value_accuracy = 2.742383e-09 (1.000000e-08) (computed)
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gradient_accuracy = 2.742383e-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: HLi
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 Li [ 0.0000000000 0.0000000000 0.7000000000]
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2 H [ 0.0000000000 0.0000000000 -0.7000000000]
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STRE s1 1.40000 1 2 Li-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)
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1 Li 0.830881 2.133752 0.035368
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2 H -0.830881 1.830881
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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_lihscf6311gc2v.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: 0.01 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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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 18:48:13 2005