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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 18:48:16 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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Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pcvtz.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): 2 0 0 0 0 1 1 1
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Maximum orthogonalization residual = 1.24278
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Minimum orthogonalization residual = 0.757218
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docc = [ 2 0 0 0 0 1 1 1 ]
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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 = 9867 bytes
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integral cache = 31989893 bytes
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nuclear repulsion energy = 0.0000000000
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iter 1 energy = -126.6045249968 delta = 1.19163e+00
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iter 2 energy = -126.6045249968 delta = 1.62158e-16
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HOMO is 1 B1u = -0.543053
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total scf energy = -126.6045249968
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Projecting the guess density.
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The number of electrons in the guess density = 10
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Using symmetric orthogonalization.
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n(basis): 15 4 4 4 2 10 10 10
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Maximum orthogonalization residual = 3.35929
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Minimum orthogonalization residual = 0.0100171
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The number of electrons in the projected density = 9.99336
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docc = [ 2 0 0 0 0 1 1 1 ]
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matrixkit = <ReplSCMatrixKit>
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filename = basis1_nescfaugccpcvtzd2h
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restart_file = basis1_nescfaugccpcvtzd2h.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 728931 bytes
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integral cache = 31242749 bytes
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nuclear repulsion energy = 0.0000000000
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iter 1 energy = -127.7030870417 delta = 6.64348e-02
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iter 2 energy = -128.5285100363 delta = 2.05849e-02
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iter 3 energy = -128.5332076381 delta = 1.68965e-03
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iter 4 energy = -128.5333517230 delta = 3.40619e-04
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iter 5 energy = -128.5333898967 delta = 1.07056e-04
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iter 6 energy = -128.5333904356 delta = 2.61814e-05
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iter 7 energy = -128.5333904405 delta = 2.71774e-06
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iter 8 energy = -128.5333904405 delta = 1.12946e-07
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HOMO is 1 B2u = -0.851228
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LUMO is 3 Ag = 0.237932
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total scf energy = -128.5333904405
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 Ne 0.0000000000 0.0000000000 0.0000000000
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Value of the MolecularEnergy: -128.5333904405
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Gradient of the MolecularEnergy:
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value_accuracy = 6.107739e-09 (1.000000e-08) (computed)
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gradient_accuracy = 6.107739e-07 (1.000000e-06) (computed)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular formula: Ne
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
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name = "aug-cc-pCVTZ"
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Natural Population Analysis:
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n atom charge ne(S) ne(P) ne(D) ne(F)
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1 Ne -0.000000 4.000000 6.000000 0.000000 0.000000
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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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docc = [ 2 0 0 0 0 1 1 1 ]
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The following keywords in "basis1_nescfaugccpcvtzd2h.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: 0.18 0.18
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one electron gradient: 0.03 0.02
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overlap gradient: 0.02 0.02
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two electron gradient: 0.13 0.14
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contribution: 0.00 0.01
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start thread: 0.00 0.01
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stop thread: 0.00 0.00
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start thread: 0.51 0.51
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stop thread: 0.00 0.00
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local data: 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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local data: 0.00 0.00
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End Time: Sun Jan 9 18:48:18 2005