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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 18:47:03 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 9 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 6 coordinates
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found 4 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/sto-6g.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 = 2.16204
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Minimum orthogonalization residual = 0.270539
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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 = 31978937 bytes
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nuclear repulsion energy = 11.9274502439
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iter 1 energy = -55.2019607415 delta = 5.97534e-01
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iter 2 energy = -55.4392428450 delta = 1.84249e-01
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iter 3 energy = -55.4516791940 delta = 4.62186e-02
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iter 4 energy = -55.4526444791 delta = 1.64315e-02
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iter 5 energy = -55.4526850309 delta = 3.57988e-03
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iter 6 energy = -55.4526875619 delta = 9.97984e-04
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iter 7 energy = -55.4526875628 delta = 1.81651e-05
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HOMO is 4 A' = -0.343041
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LUMO is 5 A' = 0.628812
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total scf energy = -55.4526875628
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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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Maximum orthogonalization residual = 2.16341
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Minimum orthogonalization residual = 0.270693
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The number of electrons in the projected density = 9.99688
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matrixkit = <ReplSCMatrixKit>
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filename = basis1_nh3scfsto6gcs
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restart_file = basis1_nh3scfsto6gcs.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 58287 bytes
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integral cache = 31941137 bytes
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nuclear repulsion energy = 11.9274502439
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iter 1 energy = -55.9868420179 delta = 5.99775e-01
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iter 2 energy = -55.9870505473 delta = 3.07961e-03
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iter 3 energy = -55.9870517752 delta = 4.36448e-04
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iter 4 energy = -55.9870518054 delta = 6.45791e-05
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iter 5 energy = -55.9870518062 delta = 1.80072e-05
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iter 6 energy = -55.9870518062 delta = 1.40608e-06
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iter 7 energy = -55.9870518062 delta = 5.61112e-07
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HOMO is 4 A' = -0.347831
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LUMO is 5 A' = 0.621091
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total scf energy = -55.9870518062
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 N 0.0079453234 -0.0275399256 -0.0000000000
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2 H 0.0001647664 0.0081868574 -0.0041571753
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3 H 0.0001647664 0.0081868574 0.0041571753
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4 H -0.0082748563 0.0111662107 -0.0000000000
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Value of the MolecularEnergy: -55.9870518062
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Gradient of the MolecularEnergy:
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value_accuracy = 1.717609e-09 (1.000000e-08) (computed)
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gradient_accuracy = 1.717609e-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: H3N
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 N [ 0.0000000000 0.2523658570 0.0000000000]
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2 H [ -0.4861505130 -0.0841219570 0.8247168660]
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3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
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4 H [ 0.9523010250 -0.0841219570 0.0000000000]
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14.00307 1.00783 1.00783 1.00783
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STRE s1 1.01475 1 2 N-H
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STRE s2 1.01475 1 3 N-H
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STRE s3 1.01000 1 4 N-H
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BEND b1 108.72635 2 1 3 H-N-H
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BEND b2 109.95245 2 1 4 H-N-H
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BEND b3 109.95245 3 1 4 H-N-H
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OUT o1 54.75160 2 1 3 4 H-N-H-H
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OUT o2 -54.75160 3 1 2 4 H-N-H-H
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OUT o3 54.14939 4 1 2 3 H-N-H-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)
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1 N -0.489471 3.431507 4.057963
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2 H 0.162679 0.837321
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3 H 0.162679 0.837321
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4 H 0.164112 0.835888
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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 "basis1_nh3scfsto6gcs.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: 0.15 0.15
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one electron gradient: 0.00 0.01
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overlap gradient: 0.01 0.00
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two electron gradient: 0.14 0.14
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contribution: 0.07 0.08
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start thread: 0.07 0.08
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stop thread: 0.00 0.00
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start thread: 0.07 0.07
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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 0.00
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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 18:47:03 2005