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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 18:53:27 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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Molecule: setting point group to c2v
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IntCoorGen: generated 1 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 0 coordinates
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found 1 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/6-31gS.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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Maximum orthogonalization residual = 1.67191
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Minimum orthogonalization residual = 0.356984
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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 = 12398 bytes
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integral cache = 31987266 bytes
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nuclear repulsion energy = 0.9706476704
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iter 1 energy = -7.8058472835 delta = 4.74432e-01
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iter 2 energy = -7.8562449250 delta = 6.38444e-02
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iter 3 energy = -7.8595999418 delta = 2.52933e-02
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iter 4 energy = -7.8604563739 delta = 1.77875e-02
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iter 5 energy = -7.8605097017 delta = 5.66365e-03
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iter 6 energy = -7.8605097763 delta = 2.25414e-04
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iter 7 energy = -7.8605097782 delta = 2.98388e-05
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HOMO is 2 A1 = -0.282221
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LUMO is 3 A1 = 0.077885
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total scf energy = -7.8605097782
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Projecting the guess density.
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The number of electrons in the guess density = 4
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 4.04429
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Minimum orthogonalization residual = 0.00686193
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The number of electrons in the projected density = 3.98713
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matrixkit = <ReplSCMatrixKit>
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filename = dft_lihhfsultrafine631gsauto
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restart_file = dft_lihhfsultrafine631gsauto.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 110517 bytes
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integral cache = 31887035 bytes
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nuclear repulsion energy = 0.9706476704
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Total integration points = 2706
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Integrated electron density error = 0.000418191973
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iter 1 energy = -7.6782940212 delta = 1.79139e-01
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Total integration points = 7602
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Integrated electron density error = -0.000137440697
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iter 2 energy = -7.6907846275 delta = 7.69474e-02
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Total integration points = 7602
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Integrated electron density error = -0.000171556213
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iter 3 energy = -7.6896153533 delta = 2.68086e-02
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Total integration points = 7602
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Integrated electron density error = -0.000158570821
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iter 4 energy = -7.6962336961 delta = 1.17444e-02
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Total integration points = 16558
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Integrated electron density error = 0.000017920445
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iter 5 energy = -7.6962933798 delta = 1.64268e-03
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Total integration points = 16558
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Integrated electron density error = 0.000017978497
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iter 6 energy = -7.6962948321 delta = 2.41495e-04
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Total integration points = 80162
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Integrated electron density error = -0.000000079413
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iter 7 energy = -7.6962914194 delta = 2.19795e-05
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Total integration points = 80162
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Integrated electron density error = -0.000000079415
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iter 8 energy = -7.6962914197 delta = 2.62316e-06
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Total integration points = 80162
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Integrated electron density error = -0.000000079423
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iter 9 energy = -7.6962914202 delta = 4.09064e-06
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Total integration points = 204318
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Integrated electron density error = 0.000000002470
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iter 10 energy = -7.6962914722 delta = 2.63743e-07
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Total integration points = 204318
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Integrated electron density error = 0.000000002470
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iter 11 energy = -7.6962914722 delta = 2.71384e-08
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Total integration points = 204318
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Integrated electron density error = 0.000000002471
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iter 12 energy = -7.6962914722 delta = 2.04966e-08
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HOMO is 2 A1 = -0.127419
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LUMO is 3 A1 = -0.036555
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total scf energy = -7.6962914722
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SCF::compute: gradient accuracy = 1.0000000e-06
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Total integration points = 204318
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Integrated electron density error = 0.000000001669
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1 Li 0.0000000000 0.0000000000 -0.0051675123
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2 H -0.0000000000 -0.0000000000 0.0051675123
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Value of the MolecularEnergy: -7.6962914722
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 6.411702e-10 (1.000000e-08) (computed)
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gradient_accuracy = 6.411702e-08 (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: HLi
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 Li [ 0.0000000000 0.0000000000 0.2054301825]
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2 H [ 0.0000000000 0.0000000000 -1.4301084331]
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STRE s1 1.63554 1 2 Li-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 Li 0.573974 2.390456 0.035382 0.000188
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2 H -0.573974 1.573974
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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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Standard Density Functional: HFS
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Object of type SlaterXFunctional
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RadialAngularIntegrator:
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Pruned ultrafine grid employed
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The following keywords in "dft_lihhfsultrafine631gsauto.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: 2.20 2.20
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one electron gradient: 0.01 0.00
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overlap gradient: 0.00 0.00
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two electron gradient: 2.19 2.20
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contribution: 0.01 0.01
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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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start thread: 0.00 0.01
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stop thread: 0.00 0.00
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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 18:53:34 2005