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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: Sun Apr 7 06:10:08 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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Molecule: setting point group to c2h
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IntCoorGen: generated 6 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 6 coordinates
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found 3 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/sto-3g.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 = 2.06091
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Minimum orthogonalization residual = 0.12943
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CLSCF::init: total charge = 0
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 2.06091
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Minimum orthogonalization residual = 0.12943
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Using guess wavefunction as starting vector
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SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 52090 bytes
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integral cache = 31946662 bytes
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nuclear repulsion energy = 24.9492901736
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iter 1 energy = -75.7633251213 delta = 4.59944e-01
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iter 2 energy = -75.8420202616 delta = 5.71149e-02
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iter 3 energy = -75.8450609018 delta = 1.45848e-02
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iter 4 energy = -75.8452365004 delta = 3.98460e-03
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iter 5 energy = -75.8452462372 delta = 8.44977e-04
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iter 6 energy = -75.8452468871 delta = 1.81492e-04
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iter 7 energy = -75.8452468911 delta = 4.55870e-06
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iter 8 energy = -75.8452468911 delta = 1.01009e-06
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HOMO is 3 Bu = -0.355807
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LUMO is 4 Ag = 0.359335
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total scf energy = -75.8452468911
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Molecular formula C2H2
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matrixkit = <ReplSCMatrixKit>
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filename = symm3_c2h2_c2h_scfsto3gauto
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restart_file = symm3_c2h2_c2h_scfsto3gauto.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 52090 bytes
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integral cache = 31946662 bytes
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nuclear repulsion energy = 24.9492901736
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iter 1 energy = -75.8452241781 delta = 4.60460e-01
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iter 2 energy = -75.8452468884 delta = 1.18092e-05
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iter 3 energy = -75.8452468891 delta = 5.49954e-06
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iter 4 energy = -75.8452468889 delta = 2.30149e-06
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iter 5 energy = -75.8452468909 delta = 1.15822e-06
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iter 6 energy = -75.8452468909 delta = 6.04875e-07
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iter 7 energy = -75.8452468910 delta = 2.28400e-06
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HOMO is 3 Bu = -0.355807
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LUMO is 4 Ag = 0.359335
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total scf energy = -75.8452468910
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 C 0.0444009636 0.0000000000 0.0081087149
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2 C -0.0444009636 0.0000000000 -0.0081087149
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3 H -0.0159066360 0.0000000000 0.0110445084
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4 H 0.0159066360 0.0000000000 -0.0110445084
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Value of the MolecularEnergy: -75.8452468910
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Gradient of the MolecularEnergy:
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value_accuracy = 1.359541e-09 (1.000000e-08) (computed)
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gradient_accuracy = 1.359541e-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: C2H2
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molecule<Molecule>: (
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[ -1.0000000000000000 -0.0000000000000000 0.0000000000000000]
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[ 0.0000000000000000 -0.0000000000000000 1.0000000000000000]
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[ 0.0000000000000000 1.0000000000000000 0.0000000000000000]]
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{ n atoms geometry }={
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1 C [ 0.1000000000 0.0000000000 0.5838473500]
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2 C [ -0.1000000000 0.0000000000 -0.5838473500]
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3 H [ -0.1000000000 0.0000000000 1.6481778250]
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4 H [ 0.1000000000 0.0000000000 -1.6481778250]
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12.00000 12.00000 1.00783 1.00783
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STRE s1 1.18470 1 2 C-C
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STRE s2 1.08296 1 3 C-H
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STRE s3 1.08296 2 4 C-H
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BEND b1 159.63839 2 1 3 C-C-H
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BEND b2 159.63839 1 2 4 C-C-H
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TORS t1 180.00000 3 1 2 4 H-C-C-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 C -0.078423 3.108370 2.970053
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2 C -0.078423 3.108370 2.970053
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3 H 0.078423 0.921577
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4 H 0.078423 0.921577
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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 "symm3_c2h2_c2h_scfsto3gauto.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: 0.02 0.02
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overlap gradient: 0.00 0.01
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two electron gradient: 0.09 0.09
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contribution: 0.02 0.03
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start thread: 0.02 0.03
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stop thread: 0.00 0.00
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start thread: 0.00 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: 0.01 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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End Time: Sun Apr 7 06:10:09 2002