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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 14:06:37 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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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 = methods_hsosks_xa
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restart_file = methods_hsosks_xa.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 = -38.4442948092 delta = 7.18094e-02
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Total integration points = 11317
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Integrated electron density error = -0.000001384845
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iter 2 energy = -38.5321648037 delta = 2.16016e-02
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Total integration points = 11317
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Integrated electron density error = -0.000001150121
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iter 3 energy = -38.5348459185 delta = 4.45311e-03
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Total integration points = 24639
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Integrated electron density error = -0.000000380965
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iter 4 energy = -38.5355400321 delta = 1.67345e-03
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Total integration points = 24639
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Integrated electron density error = -0.000000388783
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iter 5 energy = -38.5355698176 delta = 3.82556e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000001367
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iter 6 energy = -38.5355720309 delta = 9.95508e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000001324
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iter 7 energy = -38.5355723068 delta = 3.09441e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000001311
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iter 8 energy = -38.5355723431 delta = 1.11996e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000001372
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iter 9 energy = -38.5355723451 delta = 2.81821e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000001371
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iter 10 energy = -38.5355723452 delta = 8.05739e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000001370
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iter 11 energy = -38.5355723452 delta = 2.41592e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000001370
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iter 12 energy = -38.5355723452 delta = 6.98151e-08
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Total integration points = 46071
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Integrated electron density error = 0.000000001370
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iter 13 energy = -38.5355723452 delta = 2.21229e-08
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HOMO is 1 B1 = -0.114225
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LUMO is 4 A1 = 0.071983
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total scf energy = -38.5355723452
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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 = 0.000000001575
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1 C 0.0000000000 -0.0000000000 -0.0434086219
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2 H 0.0000000000 -0.0203595117 0.0217043110
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3 H -0.0000000000 0.0203595117 0.0217043110
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Value of the MolecularEnergy: -38.5355723452
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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 = 7.126388e-09 (1.000000e-08) (computed)
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gradient_accuracy = 7.126388e-07 (1.000000e-06) (computed)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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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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density_reset_frequency = 10
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level_shift = 0.250000
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charge = 0.0000000000
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XalphaFunctional: alpha = 0.70000000
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RadialAngularIntegrator:
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Pruned fine grid employed
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compute gradient: 2.50 2.79
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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: 2.46 2.74
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start thread: 0.11 0.14
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stop thread: 0.01 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 14:06:48 2002