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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 14:12:35 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/6-311PPgSS.kv.
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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USCF::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 = 1.93747
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Minimum orthogonalization residual = 0.278081
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USCF::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 = 6.0343091106
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iter 1 energy = -38.1792911553 delta = 5.65162e-01
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iter 2 energy = -38.3995944200 delta = 1.25321e-01
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iter 3 energy = -38.4175548951 delta = 4.29817e-02
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iter 4 energy = -38.4203411897 delta = 1.79145e-02
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iter 5 energy = -38.4205694338 delta = 4.21252e-03
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iter 6 energy = -38.4205972150 delta = 1.20101e-03
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iter 7 energy = -38.4205989104 delta = 2.82164e-04
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iter 8 energy = -38.4205989882 delta = 6.47668e-05
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iter 9 energy = -38.4205989925 delta = 1.36933e-05
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iter 10 energy = -38.4205989941 delta = 5.99772e-06
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iter 11 energy = -38.4205989946 delta = 3.65931e-06
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total scf energy = -38.4205989946
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Projecting the guess density.
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The number of electrons in the guess density = 5
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Using Gram-Schmidt orthogonalization.
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n(orthog SO): 15 2 6 9
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WARNING: 4 basis functions discarded.
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Maximum orthogonalization residual = 1
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Minimum orthogonalization residual = 0.099075
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The number of electrons in the projected density = 4.99686
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Projecting the guess density.
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The number of electrons in the guess density = 3
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The number of electrons in the projected density = 2.99822
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matrixkit = <ReplSCMatrixKit>
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filename = orthog_ch2hfs6311ppgssc2vt1gs
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restart_file = orthog_ch2hfs6311ppgssc2vt1gs.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 = 1.90005
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nuclear repulsion energy = 6.0343091106
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Total integration points = 4049
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Integrated electron density error = -0.000018832504
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iter 1 energy = -38.1833164984 delta = 6.02154e-02
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Total integration points = 4049
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Integrated electron density error = -0.000025219323
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iter 2 energy = -38.2727481475 delta = 1.56501e-02
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Total integration points = 11317
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Integrated electron density error = -0.000002440385
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iter 3 energy = -38.2783157883 delta = 3.59905e-03
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Total integration points = 11317
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Integrated electron density error = -0.000003364586
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iter 4 energy = -38.2792318571 delta = 1.05337e-03
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Total integration points = 24639
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Integrated electron density error = 0.000002427289
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iter 5 energy = -38.2794425852 delta = 5.99966e-04
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Total integration points = 24639
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Integrated electron density error = 0.000002671789
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iter 6 energy = -38.2794923246 delta = 2.68056e-04
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Total integration points = 24639
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Integrated electron density error = 0.000002799727
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iter 7 energy = -38.2795032747 delta = 1.17199e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000178380
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iter 8 energy = -38.2795060783 delta = 6.74030e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000181618
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iter 9 energy = -38.2795065804 delta = 3.04345e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000183309
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iter 10 energy = -38.2795066928 delta = 1.39232e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000184082
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iter 11 energy = -38.2795056890 delta = 6.86250e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000184472
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iter 12 energy = -38.2795056955 delta = 3.33067e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000184653
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iter 13 energy = -38.2795056974 delta = 1.87584e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000184752
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iter 14 energy = -38.2795056981 delta = 8.72628e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000184796
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iter 15 energy = -38.2795056986 delta = 6.27877e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000184802
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iter 16 energy = -38.2795056991 delta = 1.14911e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000184852
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iter 17 energy = -38.2795056992 delta = 2.50831e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000184864
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iter 18 energy = -38.2795056992 delta = 6.92356e-08
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Total integration points = 46071
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Integrated electron density error = 0.000000184868
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iter 19 energy = -38.2795056992 delta = 3.07035e-08
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Total integration points = 46071
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Integrated electron density error = 0.000000184869
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iter 20 energy = -38.2795056992 delta = 1.56883e-08
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<S^2>exact = 2.000000
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total scf energy = -38.2795056992
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SCF::compute: gradient accuracy = 1.0000000e-06
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Initializing ShellExtent
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ave nsh/cell = 1.90005
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Total integration points = 46071
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Integrated electron density error = 0.000000182605
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1 C -0.0000000000 -0.0000000000 -0.0392678178
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2 H -0.0000000000 -0.0245618790 0.0196339089
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3 H 0.0000000000 0.0245618790 0.0196339089
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Value of the MolecularEnergy: -38.2795056992
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Gradient of the MolecularEnergy:
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Unrestricted Kohn-Sham (UKS) Parameters:
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value_accuracy = 7.547146e-09 (1.000000e-08) (computed)
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gradient_accuracy = 7.547146e-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 0.8600000000 0.6000000000]
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3 H [ -0.0000000000 -0.8600000000 0.6000000000]
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12.00000 1.00783 1.00783
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STRE s1 1.10887 1 2 C-H
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STRE s2 1.10887 1 3 C-H
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BEND b1 101.71203 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 -0.239194 3.301928 2.933372 0.003894
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2 H 0.119597 0.879614 0.000789
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3 H 0.119597 0.879614 0.000789
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density_reset_frequency = 10
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level_shift = 0.250000
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UnrestrictedSCF Parameters:
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charge = 0.0000000000
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Standard Density Functional: HFS
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Object of type SlaterXFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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compute gradient: 3.68 4.05
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one electron gradient: 0.04 0.04
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overlap gradient: 0.01 0.01
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two electron gradient: 3.63 4.00
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integrate: 12.12 12.82
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start thread: 0.42 0.39
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stop thread: 0.02 0.02
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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 14:12:55 2002