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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 18:53:19 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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WARNING: two unbound groups of atoms
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consider using extra_bonds input
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adding bond between 1 and 2
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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/6-31gS.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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n(basis): 1 0 0 0 0 1 0 0
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Maximum orthogonalization residual = 1.65987
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Minimum orthogonalization residual = 0.340127
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docc = [ 1 0 0 0 0 0 0 0 ]
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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 = 2107 bytes
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integral cache = 31997845 bytes
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nuclear repulsion energy = 0.7151043905
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iter 1 energy = -1.1167593102 delta = 6.95656e-01
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iter 2 energy = -1.1167593102 delta = 0.00000e+00
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HOMO is 1 Ag = -0.578554
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LUMO is 1 B1u = 0.671144
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total scf energy = -1.1167593102
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Projecting the guess density.
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The number of electrons in the guess density = 2
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Using symmetric orthogonalization.
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n(basis): 2 0 0 0 0 2 0 0
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Maximum orthogonalization residual = 2.83897
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Minimum orthogonalization residual = 0.096229
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The number of electrons in the projected density = 1.9994
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docc = [ 1 0 0 0 0 0 0 0 ]
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matrixkit = <ReplSCMatrixKit>
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filename = opt_h2scf631gsd2hopt
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restart_file = opt_h2scf631gsd2hopt.ckpt
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SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 3698 bytes
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integral cache = 31996142 bytes
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nuclear repulsion energy = 0.7151043905
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iter 1 energy = -1.1233355606 delta = 2.09095e-01
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iter 2 energy = -1.1266776571 delta = 2.60730e-02
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iter 3 energy = -1.1267553176 delta = 4.55836e-03
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iter 4 energy = -1.1267553180 delta = 9.85737e-06
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HOMO is 1 Ag = -0.595817
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LUMO is 1 B1u = 0.238473
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total scf energy = -1.1267553180
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SCF::compute: gradient accuracy = 1.0000000e-04
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1 H 0.0000000000 0.0000000000 0.0075613228
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2 H 0.0000000000 0.0000000000 -0.0075613228
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Max Gradient : 0.0075613228 0.0001000000 no
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Max Displacement : 0.0175592399 0.0001000000 no
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Gradient*Displace: 0.0002655422 0.0001000000 no
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taking step of size 0.035118
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CLHF: changing atomic coordinates:
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Molecular formula: H2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ 0.0000000000 -0.0000000000 0.3607080497]
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2 H [ 0.0000000000 -0.0000000000 -0.3607080497]
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SCF::compute: energy accuracy = 3.7806614e-07
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integral intermediate storage = 3698 bytes
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integral cache = 31996142 bytes
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nuclear repulsion energy = 0.7335256995
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Using symmetric orthogonalization.
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n(basis): 2 0 0 0 0 2 0 0
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Maximum orthogonalization residual = 2.85632
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Minimum orthogonalization residual = 0.0924191
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iter 1 energy = -1.1266523381 delta = 1.97421e-01
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iter 2 energy = -1.1267705199 delta = 4.80282e-03
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iter 3 energy = -1.1267731700 delta = 8.36837e-04
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iter 4 energy = -1.1267731700 delta = 9.97992e-08
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HOMO is 1 Ag = -0.601523
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LUMO is 1 B1u = 0.243423
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total scf energy = -1.1267731700
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SCF::compute: gradient accuracy = 3.7806614e-05
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1 H -0.0000000000 0.0000000000 -0.0068340696
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2 H 0.0000000000 0.0000000000 0.0068340696
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Max Gradient : 0.0068340696 0.0001000000 no
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Max Displacement : 0.0083360748 0.0001000000 no
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Gradient*Displace: 0.0001139386 0.0001000000 no
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taking step of size 0.016672
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CLHF: changing atomic coordinates:
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Molecular formula: H2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ -0.0000000000 0.0000000000 0.3651193109]
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2 H [ -0.0000000000 0.0000000000 -0.3651193109]
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SCF::compute: energy accuracy = 3.4170348e-07
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integral intermediate storage = 3698 bytes
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integral cache = 31996142 bytes
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nuclear repulsion energy = 0.7246634638
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Using symmetric orthogonalization.
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n(basis): 2 0 0 0 0 2 0 0
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Maximum orthogonalization residual = 2.84809
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Minimum orthogonalization residual = 0.0942263
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iter 1 energy = -1.1268002488 delta = 1.99692e-01
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iter 2 energy = -1.1268271627 delta = 2.30593e-03
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iter 3 energy = -1.1268277719 delta = 4.02560e-04
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iter 4 energy = -1.1268277719 delta = 3.72673e-08
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HOMO is 1 Ag = -0.598798
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LUMO is 1 B1u = 0.241078
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total scf energy = -1.1268277719
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SCF::compute: gradient accuracy = 3.4170348e-05
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1 H 0.0000000000 0.0000000000 0.0002167132
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2 H -0.0000000000 0.0000000000 -0.0002167132
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Max Gradient : 0.0002167132 0.0001000000 no
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Max Displacement : 0.0002562180 0.0001000000 no
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Gradient*Displace: 0.0000001111 0.0001000000 yes
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taking step of size 0.000512
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CLHF: changing atomic coordinates:
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Molecular formula: H2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ 0.0000000000 -0.0000000000 0.3649837261]
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2 H [ 0.0000000000 -0.0000000000 -0.3649837261]
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SCF::compute: energy accuracy = 1.0835659e-08
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integral intermediate storage = 3698 bytes
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integral cache = 31996142 bytes
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nuclear repulsion energy = 0.7249326629
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Using symmetric orthogonalization.
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n(basis): 2 0 0 0 0 2 0 0
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Maximum orthogonalization residual = 2.84834
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Minimum orthogonalization residual = 0.0941708
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iter 1 energy = -1.1268278032 delta = 1.98943e-01
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iter 2 energy = -1.1268278284 delta = 7.04798e-05
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iter 3 energy = -1.1268278290 delta = 1.23005e-05
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iter 4 energy = -1.1268278290 delta = 3.08679e-11
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HOMO is 1 Ag = -0.598882
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LUMO is 1 B1u = 0.241150
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total scf energy = -1.1268278290
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SCF::compute: gradient accuracy = 1.0835659e-06
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1 H -0.0000000000 -0.0000000000 0.0000059601
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2 H 0.0000000000 -0.0000000000 -0.0000059601
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Max Gradient : 0.0000059601 0.0001000000 yes
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Max Displacement : 0.0000072458 0.0001000000 yes
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Gradient*Displace: 0.0000000001 0.0001000000 yes
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All convergence criteria have been met.
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The optimization has converged.
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Value of the MolecularEnergy: -1.1268278290
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value_accuracy = 0.000000e+00 (1.083566e-08) (computed)
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gradient_accuracy = 0.000000e+00 (1.083566e-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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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: H2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ 0.0000000000 -0.0000000000 0.3649837261]
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2 H [ 0.0000000000 -0.0000000000 -0.3649837261]
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STRE s1 0.72997 1 2 H-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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1 H 0.000000 1.000000
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2 H 0.000000 1.000000
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density_reset_frequency = 10
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level_shift = 0.000000
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docc = [ 1 0 0 0 0 0 0 0 ]
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The following keywords in "opt_h2scf631gsd2hopt.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: 0.03 0.01
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one electron gradient: 0.01 0.00
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overlap gradient: 0.01 0.00
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two electron gradient: 0.01 0.01
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contribution: 0.01 0.00
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start thread: 0.01 0.00
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stop thread: 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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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 18:53:19 2005