mirror of https://github.com/QMCPACK/qmcpack.git
1904 lines
153 KiB
XML
Executable File
1904 lines
153 KiB
XML
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">
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<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"/>
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<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"/>
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<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="8">
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<occupation mode="ground"/>
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<coefficient size="40" id="updetC">
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8.57620000000000e-01 -6.90800000000000e-03 -1.05123000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 1.28904000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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-4.45300000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -2.15410000000000e-02
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-2.67000000000000e-04 1.41100000000000e-03 -1.14400000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -4.33100000000000e-03 2.64900000000000e-03
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1.68200000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -1.68000000000000e-03 0.00000000000000e+00
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-1.88200000000000e-03 0.00000000000000e+00 4.13600000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.54327000000000e-01 4.42990000000000e-02
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-8.60000000000000e-04 0.00000000000000e+00 2.61640000000000e-02 -1.57010000000000e-02
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0.00000000000000e+00 1.19370000000000e-02 -8.29000000000000e-03 -3.54100000000000e-03
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4.36500000000000e-03 -8.25000000000000e-04 0.00000000000000e+00 0.00000000000000e+00
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-5.19400000000000e-03 1.54327000000000e-01 4.42990000000000e-02 -8.60000000000000e-04
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0.00000000000000e+00 -2.61640000000000e-02 -1.57010000000000e-02 0.00000000000000e+00
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-1.19370000000000e-02 -8.29000000000000e-03 -3.54100000000000e-03 4.36500000000000e-03
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-8.25000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 5.19400000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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7.59246000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.20989000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 -4.11570000000000e-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 1.72390000000000e-02 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.22480000000000e-02
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0.00000000000000e+00 1.70500000000000e-03 0.00000000000000e+00 -5.00000000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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2.71200000000000e-03 0.00000000000000e+00 -2.58372000000000e-01 -1.95394000000000e-01
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1.00370000000000e-02 0.00000000000000e+00 -1.86890000000000e-02 2.65500000000000e-02
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0.00000000000000e+00 -2.97280000000000e-02 1.50120000000000e-02 4.56100000000000e-03
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-1.63100000000000e-03 -2.92900000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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7.56900000000000e-03 2.58372000000000e-01 1.95394000000000e-01 -1.00370000000000e-02
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0.00000000000000e+00 -1.86890000000000e-02 -2.65500000000000e-02 0.00000000000000e+00
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-2.97280000000000e-02 -1.50120000000000e-02 -4.56100000000000e-03 1.63100000000000e-03
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2.92900000000000e-03 0.00000000000000e+00 0.00000000000000e+00 7.56900000000000e-03
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-3.08101000000000e-01 -6.13400000000000e-03 -8.25180000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 8.28934000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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-1.49800000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -1.85400000000000e-02
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-1.48590000000000e-02 -1.88900000000000e-03 1.67470000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -5.05800000000000e-03 1.75000000000000e-04
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4.88300000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -9.62000000000000e-04 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.56800000000000e-01 5.82840000000000e-02
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-6.46300000000000e-03 0.00000000000000e+00 1.80220000000000e-02 9.75600000000000e-03
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0.00000000000000e+00 -2.53800000000000e-03 3.06570000000000e-02 -1.72900000000000e-03
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4.80400000000000e-03 -3.07500000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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1.14800000000000e-03 1.56800000000000e-01 5.82840000000000e-02 -6.46300000000000e-03
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0.00000000000000e+00 -1.80220000000000e-02 9.75600000000000e-03 0.00000000000000e+00
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2.53800000000000e-03 3.06570000000000e-02 -1.72900000000000e-03 4.80400000000000e-03
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-3.07500000000000e-03 0.00000000000000e+00 0.00000000000000e+00 -1.14800000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 9.35393000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 8.74300000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 7.21300000000000e-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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1.66610000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 5.00100000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 3.29900000000000e-03 0.00000000000000e+00 1.50000000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 2.52460000000000e-02 0.00000000000000e+00 0.00000000000000e+00
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3.14130000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 5.23800000000000e-03 -3.45400000000000e-03
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2.52460000000000e-02 0.00000000000000e+00 0.00000000000000e+00 3.14130000000000e-02
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7.47810000000000e-01 1.63211000000000e-01 -4.92986000000000e-01 0.00000000000000e+00
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1.30327000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 6.22423000000000e-01 4.27039000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
1.01127000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.30327000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 6.22423000000000e-01 -4.27039000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 2.22298000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 3.02396000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 -1.75644800000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
4.81325000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -1.96260000000000e-02 0.00000000000000e+00
|
|
-6.26210000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 5.82190000000000e-02 0.00000000000000e+00 2.57960000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -1.38640000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
-3.38180000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -4.46343000000000e-01 3.34281000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.38640000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -3.38180000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 4.46343000000000e-01 3.34281000000000e-01 0.00000000000000e+00
|
|
6.10631000000000e-01 1.35389000000000e-01 4.27142200000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -6.63322000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
2.54215000000000e-01 0.00000000000000e+00 0.00000000000000e+00 2.18443000000000e+00
|
|
-1.00998700000000e+00 1.34486300000000e+00 -3.34877000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 2.46420000000000e-02 -5.10070000000000e-02
|
|
2.63660000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -4.61200000000000e-02 0.00000000000000e+00
|
|
5.38430000000000e-02 0.00000000000000e+00 8.03300000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -1.49693100000000e+00 -1.34044300000000e+00
|
|
5.68260000000000e-02 0.00000000000000e+00 -9.24704000000000e-01 1.00848900000000e+00
|
|
0.00000000000000e+00 -3.48790000000000e-01 4.40543000000000e-01 4.39945000000000e-01
|
|
-1.31400000000000e-03 -4.38632000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
3.10433000000000e-01 -1.49693100000000e+00 -1.34044300000000e+00 5.68260000000000e-02
|
|
0.00000000000000e+00 9.24704000000000e-01 1.00848900000000e+00 0.00000000000000e+00
|
|
3.48790000000000e-01 4.40543000000000e-01 4.39945000000000e-01 -1.31400000000000e-03
|
|
-4.38632000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -3.10433000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.33365800000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -8.09820000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 2.47510000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 6.07762000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
1.91470000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 6.45619000000000e-01 -7.94894000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-6.07762000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.91470000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 6.45619000000000e-01 7.94894000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
9.01340000000000e-02 0.00000000000000e+00 0.00000000000000e+00 1.14096900000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 7.83234000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 1.29131300000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -7.13270000000000e-02
|
|
0.00000000000000e+00 -6.03150000000000e-02 0.00000000000000e+00 5.38190000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
2.71020000000000e-02 0.00000000000000e+00 8.92248000000000e-01 2.35164800000000e+00
|
|
1.61099000000000e-01 0.00000000000000e+00 9.26797000000000e-01 -3.27516000000000e-01
|
|
0.00000000000000e+00 9.01248000000000e-01 -2.63446000000000e-01 -2.56357000000000e-01
|
|
8.47889000000000e-01 -5.91532000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
6.12510000000000e-02 -8.92248000000000e-01 -2.35164800000000e+00 -1.61099000000000e-01
|
|
0.00000000000000e+00 9.26797000000000e-01 3.27516000000000e-01 0.00000000000000e+00
|
|
9.01248000000000e-01 2.63446000000000e-01 2.56357000000000e-01 -8.47889000000000e-01
|
|
5.91532000000000e-01 0.00000000000000e+00 0.00000000000000e+00 6.12510000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.61925200000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.57059000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 2.69502900000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
9.39646000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -6.36400000000000e-02 0.00000000000000e+00
|
|
9.78730000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -4.87320000000000e-02 0.00000000000000e+00 -8.25780000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -6.76395000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
5.43200000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -7.61114000000000e-01 4.30321000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-6.76395000000000e-01 0.00000000000000e+00 0.00000000000000e+00 5.43200000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 7.61114000000000e-01 4.30321000000000e-01 0.00000000000000e+00
|
|
</coefficient>
|
|
</sposet>
|
|
<sposet basisset="LCAOBSet" name="spo-dn" size="8">
|
|
<occupation mode="ground"/>
|
|
<coefficient size="40" id="downdetC">
|
|
8.57620000000000e-01 -6.90800000000000e-03 -1.05123000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 1.28904000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
-4.45300000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -2.15410000000000e-02
|
|
-2.67000000000000e-04 1.41100000000000e-03 -1.14400000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -4.33100000000000e-03 2.64900000000000e-03
|
|
1.68200000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -1.68000000000000e-03 0.00000000000000e+00
|
|
-1.88200000000000e-03 0.00000000000000e+00 4.13600000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.54327000000000e-01 4.42990000000000e-02
|
|
-8.60000000000000e-04 0.00000000000000e+00 2.61640000000000e-02 -1.57010000000000e-02
|
|
0.00000000000000e+00 1.19370000000000e-02 -8.29000000000000e-03 -3.54100000000000e-03
|
|
4.36500000000000e-03 -8.25000000000000e-04 0.00000000000000e+00 0.00000000000000e+00
|
|
-5.19400000000000e-03 1.54327000000000e-01 4.42990000000000e-02 -8.60000000000000e-04
|
|
0.00000000000000e+00 -2.61640000000000e-02 -1.57010000000000e-02 0.00000000000000e+00
|
|
-1.19370000000000e-02 -8.29000000000000e-03 -3.54100000000000e-03 4.36500000000000e-03
|
|
-8.25000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 5.19400000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
7.59246000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.20989000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 -4.11570000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 1.72390000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.22480000000000e-02
|
|
0.00000000000000e+00 1.70500000000000e-03 0.00000000000000e+00 -5.00000000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
2.71200000000000e-03 0.00000000000000e+00 -2.58372000000000e-01 -1.95394000000000e-01
|
|
1.00370000000000e-02 0.00000000000000e+00 -1.86890000000000e-02 2.65500000000000e-02
|
|
0.00000000000000e+00 -2.97280000000000e-02 1.50120000000000e-02 4.56100000000000e-03
|
|
-1.63100000000000e-03 -2.92900000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
7.56900000000000e-03 2.58372000000000e-01 1.95394000000000e-01 -1.00370000000000e-02
|
|
0.00000000000000e+00 -1.86890000000000e-02 -2.65500000000000e-02 0.00000000000000e+00
|
|
-2.97280000000000e-02 -1.50120000000000e-02 -4.56100000000000e-03 1.63100000000000e-03
|
|
2.92900000000000e-03 0.00000000000000e+00 0.00000000000000e+00 7.56900000000000e-03
|
|
-3.08101000000000e-01 -6.13400000000000e-03 -8.25180000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 8.28934000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
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-1.49800000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -1.85400000000000e-02
|
|
-1.48590000000000e-02 -1.88900000000000e-03 1.67470000000000e-02 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 -5.05800000000000e-03 1.75000000000000e-04
|
|
4.88300000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 -9.62000000000000e-04 0.00000000000000e+00
|
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-4.16400000000000e-03 0.00000000000000e+00 5.45500000000000e-03 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 1.56800000000000e-01 5.82840000000000e-02
|
|
-6.46300000000000e-03 0.00000000000000e+00 1.80220000000000e-02 9.75600000000000e-03
|
|
0.00000000000000e+00 -2.53800000000000e-03 3.06570000000000e-02 -1.72900000000000e-03
|
|
4.80400000000000e-03 -3.07500000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
1.14800000000000e-03 1.56800000000000e-01 5.82840000000000e-02 -6.46300000000000e-03
|
|
0.00000000000000e+00 -1.80220000000000e-02 9.75600000000000e-03 0.00000000000000e+00
|
|
2.53800000000000e-03 3.06570000000000e-02 -1.72900000000000e-03 4.80400000000000e-03
|
|
-3.07500000000000e-03 0.00000000000000e+00 0.00000000000000e+00 -1.14800000000000e-03
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 9.35393000000000e-01
|
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0.00000000000000e+00 0.00000000000000e+00 8.74300000000000e-03 0.00000000000000e+00
|
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0.00000000000000e+00 7.21300000000000e-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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1.66610000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 5.00100000000000e-03 0.00000000000000e+00
|
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-3.57700000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 3.29900000000000e-03 0.00000000000000e+00 1.50000000000000e-03
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 2.52460000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
3.14130000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 5.23800000000000e-03 -3.45400000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
2.52460000000000e-02 0.00000000000000e+00 0.00000000000000e+00 3.14130000000000e-02
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 -5.23800000000000e-03 -3.45400000000000e-03 0.00000000000000e+00
|
|
7.47810000000000e-01 1.63211000000000e-01 -4.92986000000000e-01 0.00000000000000e+00
|
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0.00000000000000e+00 1.22853900000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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-5.81702000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -2.96895000000000e-01
|
|
-2.81000000000000e-04 -2.30630000000000e-02 2.33440000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -2.13470000000000e-02 7.18600000000000e-03
|
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1.41610000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 2.05000000000000e-03 0.00000000000000e+00
|
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-1.38720000000000e-02 0.00000000000000e+00 1.11210000000000e-02 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 -4.31413000000000e-01 -7.11390000000000e-02
|
|
-2.01000000000000e-03 0.00000000000000e+00 -2.20900000000000e-02 -2.80580000000000e-02
|
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0.00000000000000e+00 1.66510000000000e-02 -4.62700000000000e-02 -6.24200000000000e-03
|
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-1.80500000000000e-03 8.04700000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
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-2.47840000000000e-02 -4.31413000000000e-01 -7.11390000000000e-02 -2.01000000000000e-03
|
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0.00000000000000e+00 2.20900000000000e-02 -2.80580000000000e-02 0.00000000000000e+00
|
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-1.66510000000000e-02 -4.62700000000000e-02 -6.24200000000000e-03 -1.80500000000000e-03
|
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8.04700000000000e-03 0.00000000000000e+00 0.00000000000000e+00 2.47840000000000e-02
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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1.42063100000000e+00 0.00000000000000e+00 0.00000000000000e+00 -5.82887000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 -3.50622000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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|
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0.00000000000000e+00 -8.90000000000000e-05 0.00000000000000e+00 -1.27190000000000e-02
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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1.28380000000000e-02 0.00000000000000e+00 4.23988000000000e-01 1.62321000000000e-01
|
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3.97090000000000e-02 0.00000000000000e+00 -1.79320000000000e-02 9.88700000000000e-03
|
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0.00000000000000e+00 2.28100000000000e-03 2.08900000000000e-02 1.20080000000000e-02
|
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-1.22150000000000e-02 2.08000000000000e-04 0.00000000000000e+00 0.00000000000000e+00
|
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2.17770000000000e-02 -4.23988000000000e-01 -1.62321000000000e-01 -3.97090000000000e-02
|
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0.00000000000000e+00 -1.79320000000000e-02 -9.88700000000000e-03 0.00000000000000e+00
|
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2.28100000000000e-03 -2.08900000000000e-02 -1.20080000000000e-02 1.22150000000000e-02
|
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-2.08000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 2.17770000000000e-02
|
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-1.15204300000000e+00 -3.97665000000000e-01 1.35359100000000e+00 0.00000000000000e+00
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|
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-7.13597000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -5.12393000000000e-01
|
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4.73580000000000e-02 -2.91800000000000e-03 -4.44400000000000e-02 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 4.77960000000000e-02 4.96200000000000e-03
|
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-5.27580000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 1.66360000000000e-02 0.00000000000000e+00
|
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-8.68900000000000e-03 0.00000000000000e+00 -1.36320000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.31303000000000e-01 -6.70520000000000e-02
|
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1.71040000000000e-02 0.00000000000000e+00 3.32710000000000e-02 -1.00773000000000e-01
|
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0.00000000000000e+00 -4.13600000000000e-03 -8.00170000000000e-02 -1.27600000000000e-02
|
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-2.91400000000000e-03 1.56740000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
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-3.41810000000000e-02 1.31303000000000e-01 -6.70520000000000e-02 1.71040000000000e-02
|
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0.00000000000000e+00 -3.32710000000000e-02 -1.00773000000000e-01 0.00000000000000e+00
|
|
4.13600000000000e-03 -8.00170000000000e-02 -1.27600000000000e-02 -2.91400000000000e-03
|
|
1.56740000000000e-02 0.00000000000000e+00 0.00000000000000e+00 3.41810000000000e-02
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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6.32292000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -4.76759000000000e-01
|
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0.00000000000000e+00 0.00000000000000e+00 -5.72939000000000e-01 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 5.17965000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 7.61114000000000e-01 4.30321000000000e-01 0.00000000000000e+00
|
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</coefficient>
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</sposet>
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<multideterminant optimize="yes" spo_up="spo-up" spo_dn="spo-dn">
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<det id="csf_8-0" coeff="1" alpha="01111000" beta="01111000"/>
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<det id="csf_9-0" coeff="0.57735" alpha="11110000" beta="10011100"/>
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<det id="csf_9-1" coeff="0.288675" alpha="10110100" beta="11011000"/>
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<det id="csf_9-2" coeff="-0.288675" alpha="10111000" beta="11010100"/>
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<det id="csf_9-5" coeff="0.57735" alpha="10011100" beta="11110000"/>
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<csf id="CSFcoeff_10" exctLvl="2" coeff="0.030878" qchem_coeff="0.030878" occ="11220110">
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<det id="csf_10-0" coeff="-0.5" alpha="10110100" beta="01110010"/>
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<det id="csf_10-1" coeff="-0.5" alpha="10110010" beta="01110100"/>
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<det id="csf_10-2" coeff="-0.5" alpha="01110100" beta="10110010"/>
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<det id="csf_10-3" coeff="-0.5" alpha="01110010" beta="10110100"/>
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<csf id="CSFcoeff_11" exctLvl="2" coeff="0.030876" qchem_coeff="0.030876" occ="21120110">
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<det id="csf_11-0" coeff="0.5" alpha="10110100" beta="11010010"/>
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<det id="csf_11-1" coeff="0.5" alpha="10110010" beta="11010100"/>
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<det id="csf_11-2" coeff="0.5" alpha="11010100" beta="10110010"/>
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<det id="csf_11-3" coeff="0.5" alpha="11010010" beta="10110100"/>
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<csf id="CSFcoeff_12" exctLvl="2" coeff="-0.03025" qchem_coeff="-0.03025" occ="22021010">
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<det id="csf_12-0" coeff="0.707107" alpha="11010010" beta="11011000"/>
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<det id="csf_12-1" coeff="0.707107" alpha="11011000" beta="11010010"/>
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</csf>
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<csf id="CSFcoeff_13" exctLvl="2" coeff="-0.02961" qchem_coeff="-0.02961" occ="12120020">
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<det id="csf_13-0" coeff="-0.707107" alpha="11010010" beta="01110010"/>
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<det id="csf_13-1" coeff="-0.707107" alpha="01110010" beta="11010010"/>
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|
</csf>
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<csf id="CSFcoeff_14" exctLvl="2" coeff="-0.029557" qchem_coeff="-0.029557" occ="22020200">
|
|
<det id="csf_14-0" coeff="1" alpha="11010100" beta="11010100"/>
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<csf id="CSFcoeff_15" exctLvl="2" coeff="-0.028848" qchem_coeff="-0.028848" occ="20222000">
|
|
<det id="csf_15-0" coeff="1" alpha="10111000" beta="10111000"/>
|
|
</csf>
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<csf id="CSFcoeff_16" exctLvl="2" coeff="0.026419" qchem_coeff="0.026419" occ="12121010">
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|
<det id="csf_16-0" coeff="0.57735" alpha="11110000" beta="01011010"/>
|
|
<det id="csf_16-1" coeff="-0.288675" alpha="11010010" beta="01111000"/>
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<det id="csf_16-2" coeff="0.288675" alpha="11011000" beta="01110010"/>
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<det id="csf_16-3" coeff="0.288675" alpha="01110010" beta="11011000"/>
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<det id="csf_16-4" coeff="-0.288675" alpha="01111000" beta="11010010"/>
|
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<det id="csf_16-5" coeff="0.57735" alpha="01011010" beta="11110000"/>
|
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</csf>
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<csf id="CSFcoeff_17" exctLvl="2" coeff="0.022012" qchem_coeff="0.022012" occ="22020101">
|
|
<det id="csf_17-0" coeff="0.707107" alpha="11010001" beta="11010100"/>
|
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<det id="csf_17-1" coeff="0.707107" alpha="11010100" beta="11010001"/>
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</csf>
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<csf id="CSFcoeff_18" exctLvl="2" coeff="-0.020048" qchem_coeff="-0.020048" occ="11221001">
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|
<det id="csf_18-0" coeff="-0.5" alpha="10110001" beta="01111000"/>
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<det id="csf_18-1" coeff="-0.5" alpha="10111000" beta="01110001"/>
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<det id="csf_18-2" coeff="-0.5" alpha="01110001" beta="10111000"/>
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<det id="csf_18-3" coeff="-0.5" alpha="01111000" beta="10110001"/>
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<det id="csf_19-0" coeff="1" alpha="01110100" beta="01110100"/>
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<csf id="CSFcoeff_20" exctLvl="2" coeff="-0.018179" qchem_coeff="-0.018179" occ="11221001">
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<csf id="CSFcoeff_67" exctLvl="1" coeff="-0.002012" qchem_coeff="-0.002012" occ="12220010">
|
|
<det id="csf_67-0" coeff="0.707107" alpha="11110000" beta="01110010"/>
|
|
<det id="csf_67-1" coeff="0.707107" alpha="01110010" beta="11110000"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_68" exctLvl="1" coeff="-0.001915" qchem_coeff="-0.001915" occ="12221000">
|
|
<det id="csf_68-0" coeff="0.707107" alpha="11110000" beta="01111000"/>
|
|
<det id="csf_68-1" coeff="0.707107" alpha="01111000" beta="11110000"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_69" exctLvl="3" coeff="0.001901" qchem_coeff="0.001901" occ="20121200">
|
|
<det id="csf_69-0" coeff="-0.707107" alpha="10110100" beta="10011100"/>
|
|
<det id="csf_69-1" coeff="-0.707107" alpha="10011100" beta="10110100"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_70" exctLvl="4" coeff="0.001872" qchem_coeff="0.001872" occ="01121120">
|
|
<det id="csf_70-0" coeff="-0.57735" alpha="01110010" beta="00011110"/>
|
|
<det id="csf_70-1" coeff="-0.288675" alpha="00110110" beta="01011010"/>
|
|
<det id="csf_70-2" coeff="0.288675" alpha="00111010" beta="01010110"/>
|
|
<det id="csf_70-3" coeff="0.288675" alpha="01010110" beta="00111010"/>
|
|
<det id="csf_70-4" coeff="-0.288675" alpha="01011010" beta="00110110"/>
|
|
<det id="csf_70-5" coeff="-0.57735" alpha="00011110" beta="01110010"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_71" exctLvl="4" coeff="-0.001831" qchem_coeff="-0.001831" occ="10122101">
|
|
<det id="csf_71-0" coeff="0.5" alpha="10011001" beta="00111100"/>
|
|
<det id="csf_71-1" coeff="0.5" alpha="10011100" beta="00111001"/>
|
|
<det id="csf_71-2" coeff="0.5" alpha="00111001" beta="10011100"/>
|
|
<det id="csf_71-3" coeff="0.5" alpha="00111100" beta="10011001"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_72" exctLvl="4" coeff="0.001772" qchem_coeff="0.001772" occ="20020202">
|
|
<det id="csf_72-0" coeff="1" alpha="10010101" beta="10010101"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_73" exctLvl="3" coeff="0.001743" qchem_coeff="0.001743" occ="20120210">
|
|
<det id="csf_73-0" coeff="0.707107" alpha="10110100" beta="10010110"/>
|
|
<det id="csf_73-1" coeff="0.707107" alpha="10010110" beta="10110100"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_74" exctLvl="4" coeff="0.0017" qchem_coeff="0.0017" occ="00220220">
|
|
<det id="csf_74-0" coeff="1" alpha="00110110" beta="00110110"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_75" exctLvl="2" coeff="0.001564" qchem_coeff="0.001564" occ="12120002">
|
|
<det id="csf_75-0" coeff="-0.707107" alpha="11010001" beta="01110001"/>
|
|
<det id="csf_75-1" coeff="-0.707107" alpha="01110001" beta="11010001"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_76" exctLvl="1" coeff="0.001529" qchem_coeff="0.001529" occ="22121000">
|
|
<det id="csf_76-0" coeff="-0.707107" alpha="11110000" beta="11011000"/>
|
|
<det id="csf_76-1" coeff="-0.707107" alpha="11011000" beta="11110000"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_77" exctLvl="2" coeff="0.00146" qchem_coeff="0.00146" occ="21120011">
|
|
<det id="csf_77-0" coeff="0.5" alpha="10110001" beta="11010010"/>
|
|
<det id="csf_77-1" coeff="0.5" alpha="10110010" beta="11010001"/>
|
|
<det id="csf_77-2" coeff="0.5" alpha="11010001" beta="10110010"/>
|
|
<det id="csf_77-3" coeff="0.5" alpha="11010010" beta="10110001"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_78" exctLvl="3" coeff="-0.001423" qchem_coeff="-0.001423" occ="21022100">
|
|
<det id="csf_78-0" coeff="-0.707107" alpha="11011000" beta="10011100"/>
|
|
<det id="csf_78-1" coeff="-0.707107" alpha="10011100" beta="11011000"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_79" exctLvl="4" coeff="0.001368" qchem_coeff="0.001368" occ="00222002">
|
|
<det id="csf_79-0" coeff="1" alpha="00111001" beta="00111001"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_80" exctLvl="4" coeff="0.00134" qchem_coeff="0.00134" occ="11021201">
|
|
<det id="csf_80-0" coeff="-0.57735" alpha="11010100" beta="00011101"/>
|
|
<det id="csf_80-1" coeff="0.288675" alpha="10010101" beta="01011100"/>
|
|
<det id="csf_80-2" coeff="-0.288675" alpha="10011100" beta="01010101"/>
|
|
<det id="csf_80-3" coeff="-0.288675" alpha="01010101" beta="10011100"/>
|
|
<det id="csf_80-4" coeff="0.288675" alpha="01011100" beta="10010101"/>
|
|
<det id="csf_80-5" coeff="-0.57735" alpha="00011101" beta="11010100"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_81" exctLvl="3" coeff="0.001337" qchem_coeff="0.001337" occ="12021200">
|
|
<det id="csf_81-0" coeff="-0.707107" alpha="11010100" beta="01011100"/>
|
|
<det id="csf_81-1" coeff="-0.707107" alpha="01011100" beta="11010100"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_82" exctLvl="4" coeff="0.001294" qchem_coeff="0.001294" occ="00222101">
|
|
<det id="csf_82-0" coeff="0.707107" alpha="00111001" beta="00111100"/>
|
|
<det id="csf_82-1" coeff="0.707107" alpha="00111100" beta="00111001"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_83" exctLvl="4" coeff="0.001276" qchem_coeff="0.001276" occ="20022002">
|
|
<det id="csf_83-0" coeff="1" alpha="10011001" beta="10011001"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_84" exctLvl="4" coeff="0.001255" qchem_coeff="0.001255" occ="22002020">
|
|
<det id="csf_84-0" coeff="1" alpha="11001010" beta="11001010"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_85" exctLvl="4" coeff="0.001251" qchem_coeff="0.001251" occ="20202200">
|
|
<det id="csf_85-0" coeff="1" alpha="10101100" beta="10101100"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_86" exctLvl="4" coeff="-0.001184" qchem_coeff="-0.001184" occ="02022101">
|
|
<det id="csf_86-0" coeff="0.707107" alpha="01011001" beta="01011100"/>
|
|
<det id="csf_86-1" coeff="0.707107" alpha="01011100" beta="01011001"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_87" exctLvl="4" coeff="0.001155" qchem_coeff="0.001155" occ="11021021">
|
|
<det id="csf_87-0" coeff="-0.57735" alpha="11010010" beta="00011011"/>
|
|
<det id="csf_87-1" coeff="0.288675" alpha="10010011" beta="01011010"/>
|
|
<det id="csf_87-2" coeff="-0.288675" alpha="10011010" beta="01010011"/>
|
|
<det id="csf_87-3" coeff="-0.288675" alpha="01010011" beta="10011010"/>
|
|
<det id="csf_87-4" coeff="0.288675" alpha="01011010" beta="10010011"/>
|
|
<det id="csf_87-5" coeff="-0.57735" alpha="00011011" beta="11010010"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_88" exctLvl="3" coeff="-0.001137" qchem_coeff="-0.001137" occ="21202100">
|
|
<det id="csf_88-0" coeff="0.707107" alpha="11101000" beta="10101100"/>
|
|
<det id="csf_88-1" coeff="0.707107" alpha="10101100" beta="11101000"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_89" exctLvl="4" coeff="0.001115" qchem_coeff="0.001115" occ="00220202">
|
|
<det id="csf_89-0" coeff="1" alpha="00110101" beta="00110101"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_90" exctLvl="3" coeff="0.001087" qchem_coeff="0.001087" occ="11120120">
|
|
<det id="csf_90-0" coeff="0.5" alpha="11010010" beta="00110110"/>
|
|
<det id="csf_90-1" coeff="-0.5" alpha="10010110" beta="01110010"/>
|
|
<det id="csf_90-2" coeff="-0.5" alpha="01110010" beta="10010110"/>
|
|
<det id="csf_90-3" coeff="0.5" alpha="00110110" beta="11010010"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_91" exctLvl="4" coeff="-0.00108" qchem_coeff="-0.00108" occ="10122002">
|
|
<det id="csf_91-0" coeff="0.707107" alpha="10011001" beta="00111001"/>
|
|
<det id="csf_91-1" coeff="0.707107" alpha="00111001" beta="10011001"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_92" exctLvl="4" coeff="-0.001061" qchem_coeff="-0.001061" occ="10121111">
|
|
<det id="csf_92-0" coeff="0.5" alpha="10110001" beta="00011110"/>
|
|
<det id="csf_92-1" coeff="-0.166667" alpha="10110100" beta="00011011"/>
|
|
<det id="csf_92-2" coeff="0.166667" alpha="10110010" beta="00011101"/>
|
|
<det id="csf_92-3" coeff="0.166667" alpha="10111000" beta="00010111"/>
|
|
<det id="csf_92-4" coeff="-0.166667" alpha="10010101" beta="00111010"/>
|
|
<det id="csf_92-5" coeff="0.166667" alpha="10010011" beta="00111100"/>
|
|
<det id="csf_92-6" coeff="0.166667" alpha="10011001" beta="00110110"/>
|
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<det id="csf_92-7" coeff="-0.166667" alpha="10010110" beta="00111001"/>
|
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<det id="csf_92-8" coeff="-0.166667" alpha="10011100" beta="00110011"/>
|
|
<det id="csf_92-9" coeff="0.166667" alpha="10011010" beta="00110101"/>
|
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<det id="csf_92-10" coeff="0.166667" alpha="00110101" beta="10011010"/>
|
|
<det id="csf_92-11" coeff="-0.166667" alpha="00110011" beta="10011100"/>
|
|
<det id="csf_92-12" coeff="-0.166667" alpha="00111001" beta="10010110"/>
|
|
<det id="csf_92-13" coeff="0.166667" alpha="00110110" beta="10011001"/>
|
|
<det id="csf_92-14" coeff="0.166667" alpha="00111100" beta="10010011"/>
|
|
<det id="csf_92-15" coeff="-0.166667" alpha="00111010" beta="10010101"/>
|
|
<det id="csf_92-16" coeff="0.166667" alpha="00010111" beta="10111000"/>
|
|
<det id="csf_92-17" coeff="0.166667" alpha="00011101" beta="10110010"/>
|
|
<det id="csf_92-18" coeff="-0.166667" alpha="00011011" beta="10110100"/>
|
|
<det id="csf_92-19" coeff="0.5" alpha="00011110" beta="10110001"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_93" exctLvl="4" coeff="-0.001054" qchem_coeff="-0.001054" occ="11021102">
|
|
<det id="csf_93-0" coeff="0.5" alpha="10010101" beta="01011001"/>
|
|
<det id="csf_93-1" coeff="0.5" alpha="10011001" beta="01010101"/>
|
|
<det id="csf_93-2" coeff="0.5" alpha="01010101" beta="10011001"/>
|
|
<det id="csf_93-3" coeff="0.5" alpha="01011001" beta="10010101"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_94" exctLvl="4" coeff="0.001048" qchem_coeff="0.001048" occ="11021021">
|
|
<det id="csf_94-0" coeff="0.5" alpha="10010011" beta="01011010"/>
|
|
<det id="csf_94-1" coeff="0.5" alpha="10011010" beta="01010011"/>
|
|
<det id="csf_94-2" coeff="0.5" alpha="01010011" beta="10011010"/>
|
|
<det id="csf_94-3" coeff="0.5" alpha="01011010" beta="10010011"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_95" exctLvl="4" coeff="0.001028" qchem_coeff="0.001028" occ="02020220">
|
|
<det id="csf_95-0" coeff="1" alpha="01010110" beta="01010110"/>
|
|
</csf>
|
|
<csf id="CSFcoeff_96" exctLvl="3" coeff="0.001017" qchem_coeff="0.001017" occ="11121110">
|
|
<det id="csf_96-0" coeff="-0.353553" alpha="11010010" beta="00111100"/>
|
|
<det id="csf_96-1" coeff="0.353553" alpha="11011000" beta="00110110"/>
|
|
<det id="csf_96-2" coeff="-0.353553" alpha="10010110" beta="01111000"/>
|
|
<det id="csf_96-3" coeff="0.353553" alpha="10011100" beta="01110010"/>
|
|
<det id="csf_96-4" coeff="0.353553" alpha="01110010" beta="10011100"/>
|
|
<det id="csf_96-5" coeff="-0.353553" alpha="01111000" beta="10010110"/>
|
|
<det id="csf_96-6" coeff="0.353553" alpha="00110110" beta="11011000"/>
|
|
<det id="csf_96-7" coeff="-0.353553" alpha="00111100" beta="11010010"/>
|
|
</csf>
|
|
</detlist>
|
|
</multideterminant>
|
|
</determinantset>
|
|
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
|
<correlation rcut="10" size="10" speciesA="u" speciesB="u">
|
|
<coefficients id="uu" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
|
|
</correlation>
|
|
<correlation rcut="10" size="10" speciesA="u" speciesB="d">
|
|
<coefficients id="ud" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
|
|
<correlation rcut="10" size="10" cusp="0" elementType="O">
|
|
<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>
|
|
</correlation>
|
|
<correlation rcut="10" size="10" cusp="0" elementType="H">
|
|
<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>
|
|
</correlation>
|
|
</jastrow>
|
|
<jastrow name="J3" type="eeI" function="polynomial" source="ion0" print="yes">
|
|
<correlation ispecies="O" especies="u" isize="3" esize="3" rcut="10">
|
|
<coefficients id="uuO" type="Array" optimize="yes">
|
|
</coefficients>
|
|
</correlation>
|
|
<correlation ispecies="O" especies1="u" especies2="d" isize="3" esize="3" rcut="10">
|
|
<coefficients id="udO" type="Array" optimize="yes">
|
|
</coefficients>
|
|
</correlation>
|
|
<correlation ispecies="H" especies="u" isize="3" esize="3" rcut="10">
|
|
<coefficients id="uuH" type="Array" optimize="yes">
|
|
</coefficients>
|
|
</correlation>
|
|
<correlation ispecies="H" especies1="u" especies2="d" isize="3" esize="3" rcut="10">
|
|
<coefficients id="udH" type="Array" optimize="yes">
|
|
</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
</qmcsystem>
|