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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 18:53:07 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/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 = 1.5583
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Minimum orthogonalization residual = 0.46927
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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 = 4.7625952410
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iter 1 energy = -98.3085820448 delta = 9.40176e-01
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iter 2 energy = -98.5527588605 delta = 2.16372e-01
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iter 3 energy = -98.5702034832 delta = 6.76557e-02
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iter 4 energy = -98.5704880239 delta = 7.76117e-03
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iter 5 energy = -98.5704897454 delta = 4.86598e-04
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iter 6 energy = -98.5704897463 delta = 1.64698e-05
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HOMO is 1 B1 = -0.462377
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LUMO is 4 A1 = 0.546982
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total scf energy = -98.5704897463
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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 = 3.83802
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Minimum orthogonalization residual = 0.0132853
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The number of electrons in the projected density = 9.9382
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matrixkit = <ReplSCMatrixKit>
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filename = opt_hfscf631gsc2vopt
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restart_file = opt_hfscf631gsc2vopt.ckpt
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SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 110517 bytes
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integral cache = 31887035 bytes
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nuclear repulsion energy = 4.7625952410
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iter 1 energy = -99.7951157026 delta = 2.51002e-01
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iter 2 energy = -99.9614795116 delta = 8.09973e-02
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iter 3 energy = -99.9880533036 delta = 2.08726e-02
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iter 4 energy = -99.9945770793 delta = 9.46445e-03
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iter 5 energy = -99.9949151144 delta = 2.19066e-03
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iter 6 energy = -99.9949429014 delta = 8.20223e-04
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iter 7 energy = -99.9949429592 delta = 3.52850e-05
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iter 8 energy = -99.9949429606 delta = 5.29558e-06
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HOMO is 1 B1 = -0.620645
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LUMO is 4 A1 = 0.192104
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total scf energy = -99.9949429606
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SCF::compute: gradient accuracy = 1.0000000e-04
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1 H 0.0000000000 0.0000000000 0.0855138021
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2 F 0.0000000000 0.0000000000 -0.0855138021
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Max Gradient : 0.0855138021 0.0001000000 no
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Max Displacement : 0.1480162046 0.0001000000 no
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Gradient*Displace: 0.0253148569 0.0001000000 no
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taking step of size 0.296032
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CLHF: changing atomic coordinates:
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Molecular formula: HF
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ -0.0000000000 0.0000000000 0.4216731921]
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2 F [ 0.0000000000 0.0000000000 -0.4216731921]
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SCF::compute: energy accuracy = 4.2756901e-06
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integral intermediate storage = 110517 bytes
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integral cache = 31887035 bytes
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nuclear repulsion energy = 5.6472587429
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 4.04228
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Minimum orthogonalization residual = 0.0111862
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iter 1 energy = -99.9620365072 delta = 2.47770e-01
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iter 2 energy = -99.9945436253 delta = 2.58972e-02
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iter 3 energy = -99.9960420951 delta = 5.10590e-03
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iter 4 energy = -99.9962574317 delta = 1.67775e-03
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iter 5 energy = -99.9962865634 delta = 6.11629e-04
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iter 6 energy = -99.9962889952 delta = 2.41821e-04
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iter 7 energy = -99.9962890023 delta = 1.06372e-05
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HOMO is 1 B2 = -0.636693
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LUMO is 4 A1 = 0.236106
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total scf energy = -99.9962890023
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SCF::compute: gradient accuracy = 4.2756901e-04
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1 H -0.0000000000 0.0000000000 -0.1124355244
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2 F 0.0000000000 -0.0000000000 0.1124355244
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NOTICE: maxabs_gradient increased from 8.5514e-02 to 1.1244e-01
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Max Gradient : 0.1124355244 0.0001000000 no
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Max Displacement : 0.0840734337 0.0001000000 no
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Gradient*Displace: 0.0189056812 0.0001000000 no
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taking step of size 0.168147
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CLHF: changing atomic coordinates:
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Molecular formula: HF
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ -0.0000000000 0.0000000000 0.4661629404]
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2 F [ 0.0000000000 0.0000000000 -0.4661629404]
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SCF::compute: energy accuracy = 5.6217762e-06
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integral intermediate storage = 110517 bytes
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integral cache = 31887035 bytes
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nuclear repulsion energy = 5.1082945769
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 3.92454
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Minimum orthogonalization residual = 0.0124068
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iter 1 energy = -99.9905785603 delta = 2.43586e-01
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iter 2 energy = -100.0018045546 delta = 1.33002e-02
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iter 3 energy = -100.0022960191 delta = 2.74379e-03
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iter 4 energy = -100.0023612131 delta = 9.13221e-04
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iter 5 energy = -100.0023719344 delta = 3.60510e-04
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iter 6 energy = -100.0023730561 delta = 1.63784e-04
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iter 7 energy = -100.0023730596 delta = 7.79740e-06
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HOMO is 1 B1 = -0.626975
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LUMO is 4 A1 = 0.212744
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total scf energy = -100.0023730596
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SCF::compute: gradient accuracy = 5.6217762e-04
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1 H -0.0000000000 0.0000000000 0.0257819270
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2 F 0.0000000000 -0.0000000000 -0.0257819270
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Max Gradient : 0.0257819270 0.0001000000 no
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Max Displacement : 0.0156823549 0.0001000000 no
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Gradient*Displace: 0.0008086427 0.0001000000 no
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taking step of size 0.031365
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CLHF: changing atomic coordinates:
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Molecular formula: HF
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ 0.0000000000 -0.0000000000 0.4578641950]
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2 F [ 0.0000000000 0.0000000000 -0.4578641950]
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SCF::compute: energy accuracy = 1.2890964e-06
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integral intermediate storage = 110517 bytes
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integral cache = 31887035 bytes
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nuclear repulsion energy = 5.2008819354
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 3.94625
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Minimum orthogonalization residual = 0.0121843
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iter 1 energy = -100.0025186146 delta = 2.44055e-01
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iter 2 energy = -100.0028608027 delta = 2.41001e-03
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iter 3 energy = -100.0028767153 delta = 4.99815e-04
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iter 4 energy = -100.0028788730 delta = 1.65569e-04
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iter 5 energy = -100.0028792121 delta = 6.52310e-05
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iter 6 energy = -100.0028792446 delta = 2.79224e-05
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iter 7 energy = -100.0028792447 delta = 1.34899e-06
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HOMO is 1 B1 = -0.628666
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LUMO is 4 A1 = 0.217455
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total scf energy = -100.0028792447
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SCF::compute: gradient accuracy = 1.2890964e-04
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1 H 0.0000000000 -0.0000000000 0.0061083628
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2 F -0.0000000000 0.0000000000 -0.0061083628
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Max Gradient : 0.0061083628 0.0001000000 no
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Max Displacement : 0.0048691489 0.0001000000 no
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Gradient*Displace: 0.0000594851 0.0001000000 yes
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taking step of size 0.009738
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CLHF: changing atomic coordinates:
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Molecular formula: HF
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ -0.0000000000 0.0000000000 0.4552875521]
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2 F [ 0.0000000000 0.0000000000 -0.4552875521]
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SCF::compute: energy accuracy = 3.0541814e-07
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integral intermediate storage = 110517 bytes
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integral cache = 31887035 bytes
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nuclear repulsion energy = 5.2303156749
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 3.95301
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Minimum orthogonalization residual = 0.0121147
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iter 1 energy = -100.0028704593 delta = 2.43950e-01
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iter 2 energy = -100.0029049825 delta = 7.64225e-04
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iter 3 energy = -100.0029065613 delta = 1.57933e-04
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iter 4 energy = -100.0029067756 delta = 5.23021e-05
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iter 5 energy = -100.0029068091 delta = 2.04197e-05
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iter 6 energy = -100.0029068123 delta = 8.79082e-06
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iter 7 energy = -100.0029068123 delta = 4.17914e-07
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HOMO is 1 B2 = -0.629202
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LUMO is 4 A1 = 0.218887
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total scf energy = -100.0029068123
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SCF::compute: gradient accuracy = 3.0541814e-05
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1 H -0.0000000000 0.0000000000 -0.0004867119
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2 F 0.0000000000 -0.0000000000 0.0004867119
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Max Gradient : 0.0004867119 0.0001000000 no
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Max Displacement : 0.0003593398 0.0001000000 no
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Gradient*Displace: 0.0000003498 0.0001000000 yes
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taking step of size 0.000719
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CLHF: changing atomic coordinates:
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Molecular formula: HF
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ -0.0000000000 0.0000000000 0.4554777066]
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2 F [ 0.0000000000 0.0000000000 -0.4554777066]
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SCF::compute: energy accuracy = 2.4335596e-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 = 5.2281321042
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 3.95251
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Minimum orthogonalization residual = 0.0121198
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iter 1 energy = -100.0029067844 delta = 2.43895e-01
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iter 2 energy = -100.0029069742 delta = 5.65426e-05
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iter 3 energy = -100.0029069828 delta = 1.16825e-05
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iter 4 energy = -100.0029069840 delta = 3.86959e-06
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iter 5 energy = -100.0029069842 delta = 1.50976e-06
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iter 6 energy = -100.0029069842 delta = 6.51932e-07
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iter 7 energy = -100.0029069842 delta = 3.09423e-08
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HOMO is 1 B1 = -0.629163
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LUMO is 4 A1 = 0.218782
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total scf energy = -100.0029069842
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SCF::compute: gradient accuracy = 2.4335596e-06
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1 H -0.0000000000 0.0000000000 0.0000082485
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2 F 0.0000000000 -0.0000000000 -0.0000082485
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NOTICE: function()->actual_gradient_accuracy() > accuracy_:
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function()->actual_gradient_accuracy() = 4.85706101e-07
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accuracy_ = 4.12423416e-07
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SCF::compute: energy accuracy = 4.1242342e-09
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integral intermediate storage = 110517 bytes
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integral cache = 31887035 bytes
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nuclear repulsion energy = 5.2281321042
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iter 1 energy = -100.0029069842 delta = 2.43899e-01
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iter 2 energy = -100.0029069842 delta = 2.29822e-10
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HOMO is 1 B2 = -0.629163
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LUMO is 4 A1 = 0.218782
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total scf energy = -100.0029069842
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SCF::compute: gradient accuracy = 4.1242342e-07
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1 H -0.0000000000 0.0000000000 0.0000082492
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2 F 0.0000000000 -0.0000000000 -0.0000082492
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Max Gradient : 0.0000082492 0.0001000000 yes
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Max Displacement : 0.0000059889 0.0001000000 yes
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Gradient*Displace: 0.0000000001 0.0001000000 yes
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All convergence criteria have been met.
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The optimization has converged.
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Value of the MolecularEnergy: -100.0029069842
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value_accuracy = 1.078670e-10 (4.124234e-09) (computed)
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gradient_accuracy = 1.078670e-08 (4.124234e-07) (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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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: HF
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ -0.0000000000 0.0000000000 0.4554777066]
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2 F [ 0.0000000000 0.0000000000 -0.4554777066]
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STRE s1 0.91096 1 2 H-F
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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 H 0.555518 0.444482
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2 F -0.555518 3.908708 5.639281 0.007529
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density_reset_frequency = 10
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level_shift = 0.000000
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The following keywords in "opt_hfscf631gsc2vopt.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: 0.17 0.17
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one electron gradient: 0.03 0.02
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overlap gradient: 0.00 0.02
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two electron gradient: 0.14 0.13
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contribution: 0.07 0.05
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start thread: 0.07 0.05
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stop thread: 0.00 0.00
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start thread: 0.08 0.08
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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: 0.01 0.00
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End Time: Sun Jan 9 18:53:07 2005