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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 01:02:33 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 8 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 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/cc-pv5z.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 = 2.07122
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Minimum orthogonalization residual = 0.115954
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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 = 52090 bytes
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integral cache = 31946662 bytes
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nuclear repulsion energy = 25.3653876497
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iter 1 energy = -75.7984057530 delta = 4.66360e-01
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iter 2 energy = -75.8545168491 delta = 5.32176e-02
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iter 3 energy = -75.8559619467 delta = 1.03700e-02
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iter 4 energy = -75.8559903565 delta = 1.63522e-03
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iter 5 energy = -75.8559904608 delta = 9.35105e-05
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iter 6 energy = -75.8559904689 delta = 4.30256e-06
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HOMO is 4 A' = -0.366169
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LUMO is 3 A" = 0.414674
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total scf energy = -75.8559904689
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Projecting the guess density.
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The number of electrons in the guess density = 14
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 7.6408
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Minimum orthogonalization residual = 6.19719e-06
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The number of electrons in the projected density = 13.9973
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Molecular formula C2H2
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matrixkit = <ReplSCMatrixKit>
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filename = symm2_c2h2scfccpv5zcs
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restart_file = symm2_c2h2scfccpv5zcs.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 26985002 bytes
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integral cache = 4330550 bytes
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nuclear repulsion energy = 25.3653876497
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iter 1 energy = -76.6713545816 delta = 1.40745e-02
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iter 2 energy = -76.8468207887 delta = 7.24721e-03
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iter 3 energy = -76.8545203191 delta = 5.87664e-04
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iter 4 energy = -76.8554285875 delta = 1.51834e-04
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iter 5 energy = -76.8555615366 delta = 6.91574e-05
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iter 6 energy = -76.8555645713 delta = 9.22851e-06
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iter 7 energy = -76.8555649874 delta = 4.59281e-06
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iter 8 energy = -76.8555649900 delta = 3.98814e-07
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iter 9 energy = -76.8555649902 delta = 1.18463e-07
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iter 10 energy = -76.8555649902 delta = 1.44938e-08
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HOMO is 5 A' = -0.420763
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LUMO is 3 A" = 0.104172
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total scf energy = -76.8555649902
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 H -0.0000000000 -0.0000000000 0.0131072035
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2 C 0.0000000000 0.0000000000 -0.0622734478
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3 C 0.0000000000 0.0000000000 0.0622734478
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4 H -0.0000000000 -0.0000000000 -0.0131072035
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Value of the MolecularEnergy: -76.8555649902
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Gradient of the MolecularEnergy:
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value_accuracy = 3.149186e-09 (1.000000e-08) (computed)
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gradient_accuracy = 3.149186e-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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{ n atoms geometry }={
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1 H [ 0.0000000000 0.0000000000 1.6500000000]
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2 C [ 0.0000000000 0.0000000000 0.5800000000]
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3 C [ 0.0000000000 0.0000000000 -0.5800000000]
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4 H [ 0.0000000000 0.0000000000 -1.6500000000]
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1.00783 12.00000 12.00000 1.00783
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STRE s1 1.07000 1 2 H-C
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STRE s2 1.16000 2 3 C-C
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STRE s3 1.07000 3 4 C-H
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LINIP b1 0.00000 1 2 3 H-C-C
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LINOP b2 0.00000 1 2 3 H-C-C
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LINIP b3 0.00000 2 3 4 C-C-H
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LINOP b4 0.00000 2 3 4 C-C-H
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STOR st1 -0.00000 1 2 3 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) ne(D) ne(F) ne(G) ne(H)
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1 H 0.226845 0.771231 0.001074 0.000586 0.000262 0.000002
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2 C -0.226845 2.992184 3.221260 0.006072 0.006525 0.000360 0.000444
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3 C -0.226845 2.992184 3.221260 0.006072 0.006525 0.000360 0.000444
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4 H 0.226845 0.771231 0.001074 0.000586 0.000262 0.000002
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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 "symm2_c2h2scfccpv5zcs.in" were ignored:
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mpqc:mole:guess_wavefunction:multiplicity
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mpqc:mole:multiplicity
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mpqc: 4690.41 5335.93
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calc: 4683.29 5328.82
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compute gradient: 1725.05 2033.95
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one electron gradient: 14.29 14.33
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overlap gradient: 2.57 2.58
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two electron gradient: 1708.19 2017.04
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contribution: 1617.40 1926.13
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start thread: 1617.36 1623.74
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stop thread: 0.00 302.35
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vector: 2958.24 3294.87
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fock: 2944.68 3281.32
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ao_gmat: 2938.96 3275.62
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start thread: 2938.92 2951.30
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stop thread: 0.00 324.29
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local data: 0.23 0.23
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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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End Time: Sun Apr 7 03:31:29 2002