mirror of https://github.com/QMCPACK/qmcpack.git
10274 lines
1.1 MiB
Executable File
10274 lines
1.1 MiB
Executable File
<?xml version="1.0"?>
|
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<qmcsystem>
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<wavefunction id="psi0" target="e">
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<determinantset name="LCAOBSet" type="MolecularOrbital" transform="yes" source="ion0">
|
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<basisset name="LCAOBSet">
|
|
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="O" normalized="no">
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|
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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<!-- Possible substitution O00 by a Slater-type orbital
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<basisGroup rid="O00" n="0" l="0" type="Slater">
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<radfunc exponent="1.13763" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="O00" n="0" l="0" type="Gaussian">
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<radfunc exponent="1.253460000000e-01" contraction="5.574095889400e-02"/>
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<radfunc exponent="2.680220000000e-01" contraction="3.048477751890e-01"/>
|
|
<radfunc exponent="5.730980000000e-01" contraction="4.537516653790e-01"/>
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<radfunc exponent="1.225429000000e+00" contraction="2.959257817680e-01"/>
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<radfunc exponent="2.620277000000e+00" contraction="1.956698557000e-02"/>
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<radfunc exponent="5.602818000000e+00" contraction="-1.286269051440e-01"/>
|
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<radfunc exponent="1.198024500000e+01" contraction="1.202399113300e-02"/>
|
|
<radfunc exponent="2.561680100000e+01" contraction="4.069997000000e-04"/>
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<radfunc exponent="5.477521600000e+01" contraction="-7.599994400000e-05"/>
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</basisGroup>
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<basisGroup rid="O10" n="1" l="0" type="Gaussian">
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<radfunc exponent="1.686633000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O20" n="2" l="0" type="Gaussian">
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<radfunc exponent="2.379970000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O31" n="3" l="1" type="Gaussian">
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<radfunc exponent="8.359800000000e-02" contraction="4.495798060300e-02"/>
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<radfunc exponent="1.670170000000e-01" contraction="1.501749352080e-01"/>
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<radfunc exponent="3.336730000000e-01" contraction="2.559988895500e-01"/>
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<radfunc exponent="6.666270000000e-01" contraction="2.818788783850e-01"/>
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<radfunc exponent="1.331816000000e+00" contraction="2.428348952300e-01"/>
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<radfunc exponent="2.660761000000e+00" contraction="1.611339304790e-01"/>
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<radfunc exponent="5.315785000000e+00" contraction="8.230796448900e-02"/>
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<radfunc exponent="1.062010800000e+01" contraction="3.989898278600e-02"/>
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<radfunc exponent="2.121731800000e+01" contraction="4.678997981000e-03"/>
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</basisGroup>
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<basisGroup rid="O41" n="4" l="1" type="Gaussian">
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<radfunc exponent="1.846960000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O51" n="5" l="1" type="Gaussian">
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<radfunc exponent="6.006210000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O62" n="6" l="2" type="Gaussian">
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<radfunc exponent="6.693400000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O72" n="7" l="2" type="Gaussian">
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<radfunc exponent="2.404278000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O83" n="8" l="3" type="Gaussian">
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<radfunc exponent="1.423104000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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</atomicBasisSet>
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<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
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<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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<!-- Possible substitution H00 by a Slater-type orbital
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<basisGroup rid="H00" n="0" l="0" type="Slater">
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<radfunc exponent="1.47231" contraction="1.0"/>
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</basisGroup>
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-->
|
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<basisGroup rid="H00" n="0" l="0" type="Gaussian">
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<radfunc exponent="8.700887800000e+00" contraction="6.271822462700e-02"/>
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<radfunc exponent="1.955520500000e+00" contraction="2.619585423470e-01"/>
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<radfunc exponent="5.590436000000e-01" contraction="7.570104581320e-01"/>
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</basisGroup>
|
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<basisGroup rid="H10" n="1" l="0" type="Gaussian">
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<radfunc exponent="1.649254000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H20" n="2" l="0" type="Gaussian">
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<radfunc exponent="3.206250000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H31" n="3" l="1" type="Gaussian">
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<radfunc exponent="7.900744000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H41" n="4" l="1" type="Gaussian">
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<radfunc exponent="1.523514000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H52" n="5" l="2" type="Gaussian">
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<radfunc exponent="8.838179000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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<sposet basisset="LCAOBSet" name="spo-up" size="34">
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<occupation mode="ground"/>
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<coefficient size="40" id="updetC">
|
|
8.56319000000000e-01 -1.06750000000000e-02 -9.24550000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 1.26393000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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-1.12000000000000e-04 9.06000000000000e-04 -7.94000000000000e-04 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -3.51300000000000e-03 2.29100000000000e-03
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1.22100000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -1.63400000000000e-03 0.00000000000000e+00
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-1.81900000000000e-03 0.00000000000000e+00 4.01100000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.52778000000000e-01 3.87120000000000e-02
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-8.84000000000000e-04 0.00000000000000e+00 2.80600000000000e-02 -1.68630000000000e-02
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0.00000000000000e+00 1.07410000000000e-02 -6.63300000000000e-03 -3.92300000000000e-03
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4.72700000000000e-03 -8.04000000000000e-04 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 -2.80600000000000e-02 -1.68630000000000e-02 0.00000000000000e+00
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-8.04000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 5.74000000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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7.47817000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.10323000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 -3.03570000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 1.88710000000000e-02 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.26310000000000e-02
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0.00000000000000e+00 1.89700000000000e-03 0.00000000000000e+00 -4.72700000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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2.18100000000000e-03 0.00000000000000e+00 -2.54677000000000e-01 -1.88717000000000e-01
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9.47200000000000e-03 0.00000000000000e+00 -2.05620000000000e-02 2.86250000000000e-02
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5.02700000000000e-03 -3.35700000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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1.15600000000000e-03 1.53544000000000e-01 5.97460000000000e-02 -5.31900000000000e-03
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0.00000000000000e+00 -1.93320000000000e-02 8.76800000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 9.35677000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 7.75900000000000e-03 0.00000000000000e+00
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1.30249000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 6.22899000000000e-01 4.26433000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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1.00451000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.30249000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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|
0.00000000000000e+00 6.22899000000000e-01 -4.26433000000000e-01 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 2.22227900000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 3.02813000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 -1.75513600000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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4.83530000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -1.94060000000000e-02 0.00000000000000e+00
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-6.27330000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 5.83550000000000e-02 0.00000000000000e+00 2.58100000000000e-02
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 -1.40469000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
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-3.37960000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -4.46992000000000e-01 3.34014000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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-1.40469000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -3.37960000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 4.46992000000000e-01 3.34014000000000e-01 0.00000000000000e+00
|
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1.04521700000000e+00 1.54335000000000e-01 2.97688000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 -9.10794000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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1.81297000000000e-01 0.00000000000000e+00 0.00000000000000e+00 2.05559700000000e+00
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-9.13047000000000e-01 1.44839600000000e+00 -5.35349000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 3.33170000000000e-02 -6.06720000000000e-02
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2.73550000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -3.80790000000000e-02 0.00000000000000e+00
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6.20800000000000e-02 0.00000000000000e+00 -1.09920000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -1.34944200000000e+00 -1.01362100000000e+00
|
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3.81890000000000e-02 0.00000000000000e+00 -7.43321000000000e-01 1.03086300000000e+00
|
|
0.00000000000000e+00 -2.38247000000000e-01 3.90625000000000e-01 4.12076000000000e-01
|
|
1.45609000000000e-01 -5.57685000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
2.99551000000000e-01 -1.34944200000000e+00 -1.01362100000000e+00 3.81890000000000e-02
|
|
0.00000000000000e+00 7.43321000000000e-01 1.03086300000000e+00 0.00000000000000e+00
|
|
2.38247000000000e-01 3.90625000000000e-01 4.12076000000000e-01 1.45609000000000e-01
|
|
-5.57685000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -2.99551000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.33610200000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -8.09250000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 2.55470000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 6.09930000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
1.91019000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 6.45504000000000e-01 -7.95007000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-6.09930000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.91019000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 6.45504000000000e-01 7.95007000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
4.60700000000000e-03 0.00000000000000e+00 0.00000000000000e+00 1.02932300000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 8.46354000000000e-01 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 1.21368100000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -6.34430000000000e-02
|
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0.00000000000000e+00 -6.21320000000000e-02 0.00000000000000e+00 5.49250000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
2.84330000000000e-02 0.00000000000000e+00 8.64721000000000e-01 2.21434600000000e+00
|
|
1.53167000000000e-01 0.00000000000000e+00 9.12564000000000e-01 -3.14475000000000e-01
|
|
0.00000000000000e+00 8.74847000000000e-01 -2.20130000000000e-01 -2.59686000000000e-01
|
|
8.52790000000000e-01 -5.93103000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
8.10470000000000e-02 -8.64721000000000e-01 -2.21434600000000e+00 -1.53167000000000e-01
|
|
0.00000000000000e+00 9.12564000000000e-01 3.14475000000000e-01 0.00000000000000e+00
|
|
8.74847000000000e-01 2.20130000000000e-01 2.59686000000000e-01 -8.52790000000000e-01
|
|
5.93103000000000e-01 0.00000000000000e+00 0.00000000000000e+00 8.10470000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.62030000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.57162000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 2.69694900000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
9.40859000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -6.36960000000000e-02 0.00000000000000e+00
|
|
9.70000000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -4.81970000000000e-02 0.00000000000000e+00 -8.19420000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -6.77804000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
5.67200000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -7.61127000000000e-01 4.30170000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-6.77804000000000e-01 0.00000000000000e+00 0.00000000000000e+00 5.67200000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 7.61127000000000e-01 4.30170000000000e-01 0.00000000000000e+00
|
|
</coefficient>
|
|
</sposet>
|
|
<sposet basisset="LCAOBSet" name="spo-dn" size="34">
|
|
<occupation mode="ground"/>
|
|
<coefficient size="40" id="downdetC">
|
|
8.56319000000000e-01 -1.06750000000000e-02 -9.24550000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 1.26393000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
-3.68840000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -2.07730000000000e-02
|
|
-1.12000000000000e-04 9.06000000000000e-04 -7.94000000000000e-04 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -3.51300000000000e-03 2.29100000000000e-03
|
|
1.22100000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -1.63400000000000e-03 0.00000000000000e+00
|
|
-1.81900000000000e-03 0.00000000000000e+00 4.01100000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.52778000000000e-01 3.87120000000000e-02
|
|
-8.84000000000000e-04 0.00000000000000e+00 2.80600000000000e-02 -1.68630000000000e-02
|
|
0.00000000000000e+00 1.07410000000000e-02 -6.63300000000000e-03 -3.92300000000000e-03
|
|
4.72700000000000e-03 -8.04000000000000e-04 0.00000000000000e+00 0.00000000000000e+00
|
|
-5.74000000000000e-03 1.52778000000000e-01 3.87120000000000e-02 -8.84000000000000e-04
|
|
0.00000000000000e+00 -2.80600000000000e-02 -1.68630000000000e-02 0.00000000000000e+00
|
|
-1.07410000000000e-02 -6.63300000000000e-03 -3.92300000000000e-03 4.72700000000000e-03
|
|
-8.04000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 5.74000000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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7.47817000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.10323000000000e-01
|
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0.00000000000000e+00 0.00000000000000e+00 -3.03570000000000e-02 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 1.88710000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.26310000000000e-02
|
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0.00000000000000e+00 1.89700000000000e-03 0.00000000000000e+00 -4.72700000000000e-03
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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2.18100000000000e-03 0.00000000000000e+00 -2.54677000000000e-01 -1.88717000000000e-01
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9.47200000000000e-03 0.00000000000000e+00 -2.05620000000000e-02 2.86250000000000e-02
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0.00000000000000e+00 -3.03230000000000e-02 1.57960000000000e-02 4.73200000000000e-03
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-1.73700000000000e-03 -2.99500000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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8.06300000000000e-03 2.54677000000000e-01 1.88717000000000e-01 -9.47200000000000e-03
|
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0.00000000000000e+00 -2.05620000000000e-02 -2.86250000000000e-02 0.00000000000000e+00
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-3.03230000000000e-02 -1.57960000000000e-02 -4.73200000000000e-03 1.73700000000000e-03
|
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2.99500000000000e-03 0.00000000000000e+00 0.00000000000000e+00 8.06300000000000e-03
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-3.13461000000000e-01 -6.47200000000000e-03 -8.91190000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 8.21106000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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-1.40520000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -4.97000000000000e-03
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-1.52220000000000e-02 -1.27600000000000e-03 1.64980000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -5.54200000000000e-03 1.97000000000000e-04
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5.34500000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -7.78000000000000e-04 0.00000000000000e+00
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-3.77600000000000e-03 0.00000000000000e+00 4.81900000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.53544000000000e-01 5.97460000000000e-02
|
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-5.31900000000000e-03 0.00000000000000e+00 1.93320000000000e-02 8.76800000000000e-03
|
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0.00000000000000e+00 1.12700000000000e-03 2.31090000000000e-02 -1.67000000000000e-03
|
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5.02700000000000e-03 -3.35700000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
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1.15600000000000e-03 1.53544000000000e-01 5.97460000000000e-02 -5.31900000000000e-03
|
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0.00000000000000e+00 -1.93320000000000e-02 8.76800000000000e-03 0.00000000000000e+00
|
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-1.12700000000000e-03 2.31090000000000e-02 -1.67000000000000e-03 5.02700000000000e-03
|
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-3.35700000000000e-03 0.00000000000000e+00 0.00000000000000e+00 -1.15600000000000e-03
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 9.35677000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 7.75900000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 5.85900000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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1.69050000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 5.01800000000000e-03 0.00000000000000e+00
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-3.53400000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 3.29700000000000e-03 0.00000000000000e+00 1.44500000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 2.54780000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
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3.28770000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 5.33000000000000e-03 -3.45700000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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2.54780000000000e-02 0.00000000000000e+00 0.00000000000000e+00 3.28770000000000e-02
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 -5.33000000000000e-03 -3.45700000000000e-03 0.00000000000000e+00
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-1.82304000000000e-01 -8.38200000000000e-03 3.51944000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 -1.06517000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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1.68215000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1.27450000000000e-02
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-1.61170000000000e-02 1.31520000000000e-02 2.96500000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.23600000000000e-03 -8.30000000000000e-05
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-1.15300000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -1.30400000000000e-03 0.00000000000000e+00
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-1.67600000000000e-03 0.00000000000000e+00 3.42600000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.67600000000000e-03 -3.24377000000000e-01
|
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6.20215000000000e-01 0.00000000000000e+00 -3.12410000000000e-02 1.81940000000000e-02
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0.00000000000000e+00 -1.16186000000000e-01 8.67510000000000e-02 3.49600000000000e-03
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-4.09800000000000e-03 6.02000000000000e-04 0.00000000000000e+00 0.00000000000000e+00
|
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6.43600000000000e-03 1.67600000000000e-03 -3.24377000000000e-01 6.20215000000000e-01
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0.00000000000000e+00 3.12410000000000e-02 1.81940000000000e-02 0.00000000000000e+00
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1.16186000000000e-01 8.67510000000000e-02 3.49600000000000e-03 -4.09800000000000e-03
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6.02000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 -6.43600000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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1.40324000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1.50333000000000e-01
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0.00000000000000e+00 1.25000000000000e-04 0.00000000000000e+00 -1.85000000000000e-04
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1.70000000000000e-05 0.00000000000000e+00 -1.25110000000000e-02 1.45210000000000e-01
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2.24929600000000e+00 0.00000000000000e+00 -1.54580000000000e-02 6.49000000000000e-03
|
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0.00000000000000e+00 1.63429000000000e-01 -1.41090000000000e-02 2.30000000000000e-04
|
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2.13000000000000e-03 -2.36000000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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3.59000000000000e-03 1.25110000000000e-02 -1.45210000000000e-01 -2.24929600000000e+00
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1.63429000000000e-01 1.41090000000000e-02 -2.30000000000000e-04 -2.13000000000000e-03
|
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2.36000000000000e-03 0.00000000000000e+00 0.00000000000000e+00 3.59000000000000e-03
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-2.46526000000000e-01 2.63600000000000e-03 -3.42994000000000e-01 0.00000000000000e+00
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2.70540000000000e-02 -1.82600000000000e-03 -2.52280000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -5.96500000000000e-03 4.24600000000000e-03
|
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1.71900000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.76600000000000e-03 0.00000000000000e+00
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5.36600000000000e-03 0.00000000000000e+00 -7.73500000000000e-03 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 7.41930000000000e-02 1.11502100000000e+00
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-4.88813000000000e-01 0.00000000000000e+00 2.02990000000000e-02 -1.57750000000000e-02
|
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0.00000000000000e+00 -2.63280000000000e-01 3.53713000000000e-01 -1.51700000000000e-03
|
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2.79600000000000e-03 -1.27900000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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1.86600000000000e-03 7.41930000000000e-02 1.11502100000000e+00 -4.88813000000000e-01
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0.00000000000000e+00 -2.02990000000000e-02 -1.57750000000000e-02 0.00000000000000e+00
|
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2.63280000000000e-01 3.53713000000000e-01 -1.51700000000000e-03 2.79600000000000e-03
|
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-1.27900000000000e-03 0.00000000000000e+00 0.00000000000000e+00 -1.86600000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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3.59080000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.06091700000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -1.10490000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 -5.68400000000000e-02 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -2.29000000000000e-03
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</multideterminant>
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</determinantset>
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<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
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<correlation rcut="10" size="10" speciesA="u" speciesB="u">
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<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
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<correlation rcut="10" size="10" cusp="0" elementType="O">
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<coefficients id="eO" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
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</correlation>
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<correlation rcut="10" size="10" cusp="0" elementType="H">
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<coefficients id="eH" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J3" type="eeI" function="polynomial" source="ion0" print="yes">
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<correlation ispecies="O" especies="u" isize="3" esize="3" rcut="10">
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<coefficients id="uuO" type="Array" optimize="yes">
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</coefficients>
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</correlation>
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<correlation ispecies="O" especies1="u" especies2="d" isize="3" esize="3" rcut="10">
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<coefficients id="udO" type="Array" optimize="yes">
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</coefficients>
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</correlation>
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<correlation ispecies="H" especies="u" isize="3" esize="3" rcut="10">
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<coefficients id="uuH" type="Array" optimize="yes">
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</coefficients>
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</correlation>
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<correlation ispecies="H" especies1="u" especies2="d" isize="3" esize="3" rcut="10">
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<coefficients id="udH" type="Array" optimize="yes">
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</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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</qmcsystem>
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