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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: Sat Apr 6 13:38:56 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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IntCoorGen: generated 3 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 3 coordinates
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found 2 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/6-311gSS.kv.
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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HSOSSCF::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 = 1.94235
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Minimum orthogonalization residual = 0.275215
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HSOSSCF::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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nuclear repulsion energy = 6.0605491858
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iter 1 energy = -38.1820699187 delta = 5.64824e-01
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iter 2 energy = -38.4083575544 delta = 1.45984e-01
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iter 3 energy = -38.4168336215 delta = 3.56591e-02
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iter 4 energy = -38.4175716540 delta = 1.01929e-02
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iter 5 energy = -38.4176486511 delta = 4.37691e-03
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iter 6 energy = -38.4176552372 delta = 6.66000e-04
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iter 7 energy = -38.4176560606 delta = 2.30956e-04
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iter 8 energy = -38.4176560751 delta = 4.38489e-05
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iter 9 energy = -38.4176560764 delta = 1.13693e-05
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iter 10 energy = -38.4176560765 delta = 3.21030e-06
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HOMO is 1 B1 = 0.003112
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LUMO is 2 B2 = 0.704260
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total scf energy = -38.4176560765
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Projecting the guess density.
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The number of electrons in the guess density = 8
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 4.53967
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Minimum orthogonalization residual = 0.0225907
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The number of electrons in the projected density = 7.9958
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matrixkit = <ReplSCMatrixKit>
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filename = hsosscf_ch2hsosblyp6311gssc2v
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restart_file = hsosscf_ch2hsosblyp6311gssc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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Initializing ShellExtent
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ave nsh/cell = 1.85464
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nuclear repulsion energy = 6.0605491858
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Total integration points = 4049
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Integrated electron density error = -0.000034618336
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iter 1 energy = -39.0343627305 delta = 7.18094e-02
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Total integration points = 11317
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Integrated electron density error = -0.000001632474
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iter 2 energy = -39.1168421947 delta = 2.10721e-02
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Total integration points = 11317
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Integrated electron density error = -0.000001459594
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iter 3 energy = -39.1194331776 delta = 4.26297e-03
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Total integration points = 24639
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Integrated electron density error = -0.000000472339
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iter 4 energy = -39.1202016728 delta = 1.63499e-03
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Total integration points = 24639
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Integrated electron density error = -0.000000479958
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iter 5 energy = -39.1202246631 delta = 3.54929e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000001553
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iter 6 energy = -39.1202282696 delta = 1.20850e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000001506
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iter 7 energy = -39.1202284295 delta = 2.68700e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000001568
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iter 8 energy = -39.1202284588 delta = 1.06493e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000001564
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iter 9 energy = -39.1202284608 delta = 2.88710e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000001562
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iter 10 energy = -39.1202284609 delta = 7.92712e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000001562
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iter 11 energy = -39.1202284609 delta = 2.32538e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000001562
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iter 12 energy = -39.1202284609 delta = 6.68653e-08
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Total integration points = 46071
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Integrated electron density error = 0.000000001562
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iter 13 energy = -39.1202284609 delta = 2.05468e-08
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HOMO is 1 B1 = -0.143135
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LUMO is 4 A1 = 0.046160
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total scf energy = -39.1202284609
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SCF::compute: gradient accuracy = 1.0000000e-06
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Initializing ShellExtent
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ave nsh/cell = 1.85464
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Total integration points = 46071
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Integrated electron density error = 0.000000001711
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1 C 0.0000000000 -0.0000000000 -0.0503070716
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2 H -0.0000000000 -0.0192859274 0.0251535358
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3 H -0.0000000000 0.0192859274 0.0251535358
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Value of the MolecularEnergy: -39.1202284609
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Gradient of the MolecularEnergy:
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Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
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value_accuracy = 5.949050e-09 (1.000000e-08) (computed)
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gradient_accuracy = 5.949050e-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: CH2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 C [ 0.0000000000 0.0000000000 -0.1000000000]
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2 H [ -0.0000000000 0.8570000000 0.5960000000]
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3 H [ -0.0000000000 -0.8570000000 0.5960000000]
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12.00000 1.00783 1.00783
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STRE s1 1.10402 1 2 C-H
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STRE s2 1.10402 1 3 C-H
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BEND b1 101.83746 2 1 3 H-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) ne(D)
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1 C -0.182177 3.328103 2.850327 0.003747
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2 H 0.091088 0.907915 0.000996
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3 H 0.091088 0.907915 0.000996
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density_reset_frequency = 10
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level_shift = 0.250000
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charge = 0.0000000000
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Standard Density Functional: BLYP
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Object of type SlaterXFunctional
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Object of type Becke88XFunctional
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Object of type LYPCFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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compute gradient: 11.85 14.55
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one electron gradient: 0.03 0.03
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overlap gradient: 0.01 0.01
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two electron gradient: 11.81 14.51
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integrate: 11.34 14.02
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integrate: 20.45 30.94
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start thread: 0.16 0.14
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stop thread: 0.00 0.01
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start thread: 0.00 0.00
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stop thread: 0.00 0.00
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End Time: Sat Apr 6 13:39:43 2002