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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 18:48:39 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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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/pc-2-aug.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 = 1.70692
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Minimum orthogonalization residual = 0.34449
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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 = 15938 bytes
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integral cache = 31983182 bytes
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nuclear repulsion energy = 7.1815214925
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iter 1 energy = -455.0232590066 delta = 8.54197e-01
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iter 2 energy = -455.1281983259 delta = 1.16645e-01
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iter 3 energy = -455.1328904425 delta = 2.63318e-02
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iter 4 energy = -455.1329545112 delta = 3.03869e-03
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iter 5 energy = -455.1329555818 delta = 1.87396e-04
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iter 6 energy = -455.1329555821 delta = 6.71550e-06
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HOMO is 2 B2 = -0.424948
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LUMO is 6 A1 = 0.419837
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total scf energy = -455.1329555821
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Projecting the guess density.
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The number of electrons in the guess density = 18
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 4.87071
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Minimum orthogonalization residual = 0.000621574
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The number of electrons in the projected density = 17.975
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matrixkit = <ReplSCMatrixKit>
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filename = basis2_hclscfpc2augc2v
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restart_file = basis2_hclscfpc2augc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 824557 bytes
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integral cache = 31132227 bytes
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nuclear repulsion energy = 7.1815214925
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iter 1 energy = -459.7858549735 delta = 1.06205e-01
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iter 2 energy = -460.0911655337 delta = 2.54401e-02
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iter 3 energy = -460.1014137799 delta = 5.59564e-03
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iter 4 energy = -460.1023369017 delta = 1.12171e-03
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iter 5 energy = -460.1024438843 delta = 4.14585e-04
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iter 6 energy = -460.1024509015 delta = 6.01178e-05
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iter 7 energy = -460.1024519210 delta = 3.36776e-05
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iter 8 energy = -460.1024519406 delta = 5.10326e-06
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iter 9 energy = -460.1024519457 delta = 2.49181e-06
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iter 10 energy = -460.1024519461 delta = 7.40898e-07
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iter 11 energy = -460.1024519461 delta = 1.72151e-07
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iter 12 energy = -460.1024519461 delta = 2.29629e-08
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HOMO is 2 B2 = -0.477786
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LUMO is 6 A1 = 0.027898
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total scf energy = -460.1024519461
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 H 0.0000000000 0.0000000000 -0.0093549730
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2 Cl 0.0000000000 0.0000000000 0.0093549730
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Value of the MolecularEnergy: -460.1024519461
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Gradient of the MolecularEnergy:
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value_accuracy = 3.899747e-09 (1.000000e-08) (computed)
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gradient_accuracy = 3.899747e-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: HCl
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ 0.0000000000 0.0000000000 0.6263305932]
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2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
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STRE s1 1.25266 1 2 H-Cl
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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)
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1 H 0.246246 0.745635 0.007538 0.000582
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2 Cl -0.246246 5.882907 11.343776 0.018268 0.001293
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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 "basis2_hclscfpc2augc2v.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: 4.28 4.28
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one electron gradient: 0.06 0.06
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overlap gradient: 0.03 0.03
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two electron gradient: 4.19 4.19
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contribution: 3.79 3.79
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start thread: 3.79 3.79
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stop thread: 0.00 0.00
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start thread: 10.98 10.98
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stop thread: 0.00 0.00
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local data: 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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local data: 0.00 0.00
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End Time: Sun Jan 9 18:48:55 2005