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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 18:47:38 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 4 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 3 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/6-311gS.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): 4 0 0 0 0 3 2 2
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Maximum orthogonalization residual = 1.70766
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Minimum orthogonalization residual = 0.337786
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docc = [ 3 0 0 0 0 2 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 = 20487 bytes
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integral cache = 31978457 bytes
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nuclear repulsion energy = 7.9538911660
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iter 1 energy = -197.9007796220 delta = 6.05043e-01
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iter 2 energy = -198.2085991124 delta = 1.57483e-01
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iter 3 energy = -198.2133177411 delta = 1.53374e-02
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iter 4 energy = -198.2134185777 delta = 2.73008e-03
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iter 5 energy = -198.2134202110 delta = 3.34078e-04
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iter 6 energy = -198.2134202460 delta = 5.68044e-05
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iter 7 energy = -198.2134202425 delta = 6.96114e-06
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HOMO is 2 B1u = -0.252279
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LUMO is 4 Ag = 0.459164
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total scf energy = -198.2134202425
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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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n(basis): 11 1 1 1 0 8 5 5
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Maximum orthogonalization residual = 4.05517
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Minimum orthogonalization residual = 0.0177853
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The number of electrons in the projected density = 13.9667
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docc = [ 3 0 0 0 0 2 1 1 ]
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Molecular formula H2Mg
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matrixkit = <ReplSCMatrixKit>
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filename = basis2_mgh2scf6311gsd2h
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restart_file = basis2_mgh2scf6311gsd2h.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 141835 bytes
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integral cache = 31849717 bytes
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nuclear repulsion energy = 7.9538911660
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iter 1 energy = -200.4558528973 delta = 1.33247e-01
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iter 2 energy = -200.7191637437 delta = 3.34081e-02
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iter 3 energy = -200.7256875234 delta = 7.98148e-03
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iter 4 energy = -200.7260403855 delta = 1.84366e-03
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iter 5 energy = -200.7260741734 delta = 7.20805e-04
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iter 6 energy = -200.7260754569 delta = 1.58820e-04
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iter 7 energy = -200.7260754729 delta = 1.44893e-05
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iter 8 energy = -200.7260754734 delta = 1.85200e-06
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iter 9 energy = -200.7260754733 delta = 2.67045e-07
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iter 10 energy = -200.7260754733 delta = 2.71447e-08
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HOMO is 2 B1u = -0.375412
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LUMO is 2 B3u = 0.041687
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total scf energy = -200.7260754733
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 Mg 0.0000000000 0.0000000000 0.0000000000
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2 H 0.0000000000 0.0000000000 -0.0187729092
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3 H 0.0000000000 0.0000000000 0.0187729092
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Value of the MolecularEnergy: -200.7260754733
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Gradient of the MolecularEnergy:
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value_accuracy = 5.715095e-09 (1.000000e-08) (computed)
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gradient_accuracy = 5.715095e-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: H2Mg
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 Mg [ 0.0000000000 0.0000000000 0.0000000000]
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2 H [ 0.0000000000 0.0000000000 1.6300000000]
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3 H [ 0.0000000000 0.0000000000 -1.6300000000]
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23.98504 1.00783 1.00783
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STRE s1 1.63000 1 2 Mg-H
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STRE s2 1.63000 1 3 Mg-H
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LINIP b1 0.00000 2 1 3 H-Mg-H
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LINOP b2 0.00000 2 1 3 H-Mg-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 Mg 1.427710 4.516127 6.051182 0.004980
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2 H -0.713855 1.713855
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3 H -0.713855 1.713855
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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 = [ 3 0 0 0 0 2 1 1 ]
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The following keywords in "basis2_mgh2scf6311gsd2h.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: 0.12 0.12
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one electron gradient: 0.01 0.01
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overlap gradient: 0.01 0.01
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two electron gradient: 0.10 0.09
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contribution: 0.07 0.07
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start thread: 0.07 0.07
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stop thread: 0.00 0.00
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start thread: 0.20 0.19
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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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local data: 0.00 0.00
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End Time: Sun Jan 9 18:47:38 2005