BFD_PBC0.20.xml

<Root>
    <Pseudopotential symbol="H">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Hydrogen</Name>
        <Atomic_number>1</Atomic_number>
        <Number_of_replaced_protons>0</Number_of_replaced_protons>
        <Effective_core_charge>1</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.47692410</Exp>
            </Local_component>
            <Local_component>
                <Coeff>4.47692410</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>2.97636451</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-4.32112340</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.01841596</Exp>
            </Local_component>
              <Non-local_component>
                <Coeff>0.0</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>5.</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>H(0) 1s1</Valence-Configuration>
            <pp_energy>-0.50000818</pp_energy>
            <ae_energy>-0.50000000</ae_energy>
            <diff>-0.00000818</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 2s1</Valence-Configuration>
            <pp_energy>-0.12494330</pp_energy>
            <ae_energy>-0.12500000</ae_energy>
            <diff>0.00005670</diff>
            <pp_excitation_energy_eV>10.2067</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.2049</ae_excitation_energy_eV>
            <diff_eV>0.0018</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 3s1</Valence-Configuration>
            <pp_energy>-0.05553253</pp_energy>
            <ae_energy>-0.05555000</ae_energy>
            <diff>0.00001747</diff>
            <pp_excitation_energy_eV>12.0956</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.0949</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 4s1</Valence-Configuration>
            <pp_energy>-0.03123929</pp_energy>
            <ae_energy>-0.03125000</ae_energy>
            <diff>0.00001071</diff>
            <pp_excitation_energy_eV>12.7567</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.7561</ae_excitation_energy_eV>
            <diff_eV>0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 2p1</Valence-Configuration>
            <pp_energy>-0.12493102</pp_energy>
            <ae_energy>-0.12500000</ae_energy>
            <diff>0.00006898</diff>
            <pp_excitation_energy_eV>10.2070</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.2049</ae_excitation_energy_eV>
            <diff_eV>0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 3p1</Valence-Configuration>
            <pp_energy>-0.05553498</pp_energy>
            <ae_energy>-0.05555000</ae_energy>
            <diff>0.00001502</diff>
            <pp_excitation_energy_eV>12.0955</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.0949</ae_excitation_energy_eV>
            <diff_eV>0.0006</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 4p1</Valence-Configuration>
            <pp_energy>-0.03124140</pp_energy>
            <ae_energy>-0.03125000</ae_energy>
            <diff>0.00000860</diff>
            <pp_excitation_energy_eV>12.7566</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.7561</ae_excitation_energy_eV>
            <diff_eV>0.0005</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.49996564</HF-Energy>
            <CCSD_T_Energy>-0.49996564</CCSD_T_Energy>
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            </Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.727000" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
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            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="1">
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                <Basis-term Coeff="1.000000" Exp="1.407000" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.388000" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.057000" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-0.49999846</HF-Energy>
            <CCSD_T_Energy>-0.49999846</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
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        <Basis-set name="v5z">
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    </Pseudopotential>
    <Pseudopotential symbol="He">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Helium</Name>
        <Atomic_number>2</Atomic_number>
        <Number_of_replaced_protons>0</Number_of_replaced_protons>
        <Effective_core_charge>2</Effective_core_charge>
        <Number_of_projectors>0</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>2.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>9.84368811</Exp>
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            <Local_component>
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                <r_to_n>0</r_to_n>
                <Exp>12.03715264</Exp>
            </Local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>He(0) 1s2</Valence-Configuration>
            <pp_energy>-2.86193235</pp_energy>
            <ae_energy>-2.86181334</ae_energy>
            <diff>-0.00011901</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>He(0) 1s1</Valence-Configuration>
            <pp_energy>-2.00011062</pp_energy>
            <ae_energy>-2.00010651</ae_energy>
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            <ae_excitation_energy_eV>23.4497</ae_excitation_energy_eV>
            <diff_eV>0.0031</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>He(0) 1s1_2p1</Valence-Configuration>
            <pp_energy>-2.12857695</pp_energy>
            <ae_energy>-2.12867515</ae_energy>
            <diff>0.00009820</diff>
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            <ae_excitation_energy_eV>19.9510</ae_excitation_energy_eV>
            <diff_eV>0.0059</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>He(0) 2s1</Valence-Configuration>
            <pp_energy>-0.50003592</pp_energy>
            <ae_energy>-0.50003329</ae_energy>
            <diff>-0.00000263</diff>
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            <ae_excitation_energy_eV>64.2714</ae_excitation_energy_eV>
            <diff_eV>0.0032</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>He(0) 1s1_3d1</Valence-Configuration>
            <pp_energy>-2.05567605</pp_energy>
            <ae_energy>-2.05570349</ae_energy>
            <diff>0.00002744</diff>
            <pp_excitation_energy_eV>21.9407</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.9367</ae_excitation_energy_eV>
            <diff_eV>0.0040</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>He(0) 1s1_3p1</Valence-Configuration>
            <pp_energy>-2.05678802</pp_energy>
            <ae_energy>-2.05683897</ae_energy>
            <diff>0.00005095</diff>
            <pp_excitation_energy_eV>21.9105</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.9058</ae_excitation_energy_eV>
            <diff_eV>0.0046</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>He(0) 2p1</Valence-Configuration>
            <pp_energy>-0.49943816</pp_energy>
            <ae_energy>-0.50001553</ae_energy>
            <diff>0.00057737</diff>
            <pp_excitation_energy_eV>64.2908</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>64.2718</ae_excitation_energy_eV>
            <diff_eV>0.0190</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>He(0) 3s1</Valence-Configuration>
            <pp_energy>-0.22221607</pp_energy>
            <ae_energy>-0.22223406</ae_energy>
            <diff>0.00001799</diff>
            <pp_excitation_energy_eV>71.8349</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>71.8311</ae_excitation_energy_eV>
            <diff_eV>0.0037</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-2.86178034</HF-Energy>
            <CCSD_T_Energy>-2.89503055</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.261857535944" Exp="0.2" /><Basis-term Coeff="0.197112838005" Exp="0.4" /><Basis-term Coeff="0.317641203588" Exp="0.8" /><Basis-term Coeff="0.162523439896" Exp="1.6" /><Basis-term Coeff="0.128191372072" Exp="3.2" /><Basis-term Coeff="0.0552211698438" Exp="6.4" /><Basis-term Coeff="0.0398312152108" Exp="12.8" /><Basis-term Coeff="0.0034738973949" Exp="25.6" /><Basis-term Coeff="-0.00038527944437" Exp="51.2" /><Basis-term Coeff="3.39852229973e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.711577600253" Exp="0.2" /><Basis-term Coeff="0.258519035664" Exp="0.4" /><Basis-term Coeff="0.0288707195186" Exp="0.8" /><Basis-term Coeff="-0.566494788165" Exp="1.6" /><Basis-term Coeff="-0.296345418789" Exp="3.2" /><Basis-term Coeff="-0.128207514981" Exp="6.4" /><Basis-term Coeff="-0.0619807940626" Exp="12.8" /><Basis-term Coeff="-0.0065395031892" Exp="25.6" /><Basis-term Coeff="0.000845037603144" Exp="51.2" /><Basis-term Coeff="-8.29486962131e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.297600" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.275000" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-2.86189388</HF-Energy>
            <CCSD_T_Energy>-2.90121700</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.261857535944" Exp="0.2" /><Basis-term Coeff="0.197112838005" Exp="0.4" /><Basis-term Coeff="0.317641203588" Exp="0.8" /><Basis-term Coeff="0.162523439896" Exp="1.6" /><Basis-term Coeff="0.128191372072" Exp="3.2" /><Basis-term Coeff="0.0552211698438" Exp="6.4" /><Basis-term Coeff="0.0398312152108" Exp="12.8" /><Basis-term Coeff="0.0034738973949" Exp="25.6" /><Basis-term Coeff="-0.00038527944437" Exp="51.2" /><Basis-term Coeff="3.39852229973e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.711577600253" Exp="0.2" /><Basis-term Coeff="0.258519035664" Exp="0.4" /><Basis-term Coeff="0.0288707195186" Exp="0.8" /><Basis-term Coeff="-0.566494788165" Exp="1.6" /><Basis-term Coeff="-0.296345418789" Exp="3.2" /><Basis-term Coeff="-0.128207514981" Exp="6.4" /><Basis-term Coeff="-0.0619807940626" Exp="12.8" /><Basis-term Coeff="-0.0065395031892" Exp="25.6" /><Basis-term Coeff="0.000845037603144" Exp="51.2" /><Basis-term Coeff="-8.29486962131e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.962257015827" Exp="0.2" /><Basis-term Coeff="-0.186334649116" Exp="0.4" /><Basis-term Coeff="1.6797528022" Exp="0.8" /><Basis-term Coeff="0.116129029034" Exp="1.6" /><Basis-term Coeff="-0.502351395871" Exp="3.2" /><Basis-term Coeff="-0.567196702348" Exp="6.4" /><Basis-term Coeff="-0.103604466257" Exp="12.8" /><Basis-term Coeff="-0.0122681932303" Exp="25.6" /><Basis-term Coeff="0.00143299242217" Exp="51.2" /><Basis-term Coeff="-0.000127716454105" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.297600" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.758000" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.044000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.965000" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-2.86192336</HF-Energy>
            <CCSD_T_Energy>-2.90279614</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.261857535944" Exp="0.2" /><Basis-term Coeff="0.197112838005" Exp="0.4" /><Basis-term Coeff="0.317641203588" Exp="0.8" /><Basis-term Coeff="0.162523439896" Exp="1.6" /><Basis-term Coeff="0.128191372072" Exp="3.2" /><Basis-term Coeff="0.0552211698438" Exp="6.4" /><Basis-term Coeff="0.0398312152108" Exp="12.8" /><Basis-term Coeff="0.0034738973949" Exp="25.6" /><Basis-term Coeff="-0.00038527944437" Exp="51.2" /><Basis-term Coeff="3.39852229973e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.711577600253" Exp="0.2" /><Basis-term Coeff="0.258519035664" Exp="0.4" /><Basis-term Coeff="0.0288707195186" Exp="0.8" /><Basis-term Coeff="-0.566494788165" Exp="1.6" /><Basis-term Coeff="-0.296345418789" Exp="3.2" /><Basis-term Coeff="-0.128207514981" Exp="6.4" /><Basis-term Coeff="-0.0619807940626" Exp="12.8" /><Basis-term Coeff="-0.0065395031892" Exp="25.6" /><Basis-term Coeff="0.000845037603144" Exp="51.2" /><Basis-term Coeff="-8.29486962131e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.962257015827" Exp="0.2" /><Basis-term Coeff="-0.186334649116" Exp="0.4" /><Basis-term Coeff="1.6797528022" Exp="0.8" /><Basis-term Coeff="0.116129029034" Exp="1.6" /><Basis-term Coeff="-0.502351395871" Exp="3.2" /><Basis-term Coeff="-0.567196702348" Exp="6.4" /><Basis-term Coeff="-0.103604466257" Exp="12.8" /><Basis-term Coeff="-0.0122681932303" Exp="25.6" /><Basis-term Coeff="0.00143299242217" Exp="51.2" /><Basis-term Coeff="-0.000127716454105" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.297600" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="5.994000" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.745000" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.560000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="4.299000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.223000" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.680000" />
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-2.86192435</HF-Energy>
            <CCSD_T_Energy>-2.90323292</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.261857535944" Exp="0.2" /><Basis-term Coeff="0.197112838005" Exp="0.4" /><Basis-term Coeff="0.317641203588" Exp="0.8" /><Basis-term Coeff="0.162523439896" Exp="1.6" /><Basis-term Coeff="0.128191372072" Exp="3.2" /><Basis-term Coeff="0.0552211698438" Exp="6.4" /><Basis-term Coeff="0.0398312152108" Exp="12.8" /><Basis-term Coeff="0.0034738973949" Exp="25.6" /><Basis-term Coeff="-0.00038527944437" Exp="51.2" /><Basis-term Coeff="3.39852229973e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.711577600253" Exp="0.2" /><Basis-term Coeff="0.258519035664" Exp="0.4" /><Basis-term Coeff="0.0288707195186" Exp="0.8" /><Basis-term Coeff="-0.566494788165" Exp="1.6" /><Basis-term Coeff="-0.296345418789" Exp="3.2" /><Basis-term Coeff="-0.128207514981" Exp="6.4" /><Basis-term Coeff="-0.0619807940626" Exp="12.8" /><Basis-term Coeff="-0.0065395031892" Exp="25.6" /><Basis-term Coeff="0.000845037603144" Exp="51.2" /><Basis-term Coeff="-8.29486962131e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.962257015827" Exp="0.2" /><Basis-term Coeff="-0.186334649116" Exp="0.4" /><Basis-term Coeff="1.6797528022" Exp="0.8" /><Basis-term Coeff="0.116129029034" Exp="1.6" /><Basis-term Coeff="-0.502351395871" Exp="3.2" /><Basis-term Coeff="-0.567196702348" Exp="6.4" /><Basis-term Coeff="-0.103604466257" Exp="12.8" /><Basis-term Coeff="-0.0122681932303" Exp="25.6" /><Basis-term Coeff="0.00143299242217" Exp="51.2" /><Basis-term Coeff="-0.000127716454105" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.1569586033" Exp="0.2" /><Basis-term Coeff="-0.490482928074" Exp="0.4" /><Basis-term Coeff="-2.65225699918" Exp="0.8" /><Basis-term Coeff="2.39645880736" Exp="1.6" /><Basis-term Coeff="1.23557776613" Exp="3.2" /><Basis-term Coeff="-1.47311664041" Exp="6.4" /><Basis-term Coeff="-0.256055279396" Exp="12.8" /><Basis-term Coeff="-0.099640505699" Exp="25.6" /><Basis-term Coeff="0.0177981550559" Exp="51.2" /><Basis-term Coeff="-0.00200524860624" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.92812978017" Exp="0.2" /><Basis-term Coeff="6.52410329157" Exp="0.4" /><Basis-term Coeff="-5.25682906533" Exp="0.8" /><Basis-term Coeff="1.12565024646" Exp="1.6" /><Basis-term Coeff="-0.302046033807" Exp="3.2" /><Basis-term Coeff="2.3796029973" Exp="6.4" /><Basis-term Coeff="-1.84866489681" Exp="12.8" /><Basis-term Coeff="-0.150222258152" Exp="25.6" /><Basis-term Coeff="0.0176836414599" Exp="51.2" /><Basis-term Coeff="-0.00165179243887" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.297600" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.627000" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.296000" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.463000" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="7.666000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.647000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.914000" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="5.411000" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.707000" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.430000" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Li">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Lithium</Name>
        <Atomic_number>3</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
        <Effective_core_charge>1</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>5.41040609</Exp>
            </Local_component>
            <Local_component>
                <Coeff>5.41040609</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>2.70520138</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-4.60151975</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.07005488</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>7.09172172</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.34319829</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Li(0) 2s1</Valence-Configuration>
            <pp_energy>-0.19632592</pp_energy>
            <ae_energy>-0.19632329</ae_energy>
            <diff>-0.00000263</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 2p1</Valence-Configuration>
            <pp_energy>-0.12864798</pp_energy>
            <ae_energy>-0.12865564</ae_energy>
            <diff>0.00000766</diff>
            <pp_excitation_energy_eV>1.8417</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.8414</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 3s1</Valence-Configuration>
            <pp_energy>-0.07379113</pp_energy>
            <ae_energy>-0.07380080</ae_energy>
            <diff>0.00000967</diff>
            <pp_excitation_energy_eV>3.3346</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.3342</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 3p1</Valence-Configuration>
            <pp_energy>-0.05678489</pp_energy>
            <ae_energy>-0.05677357</ae_energy>
            <diff>-0.00001132</diff>
            <pp_excitation_energy_eV>3.7973</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.7976</ae_excitation_energy_eV>
            <diff_eV>-0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 4s1</Valence-Configuration>
            <pp_energy>-0.03847226</pp_energy>
            <ae_energy>-0.03847579</ae_energy>
            <diff>0.00000353</diff>
            <pp_excitation_energy_eV>4.2957</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.2955</ae_excitation_energy_eV>
            <diff_eV>0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 4p1</Valence-Configuration>
            <pp_energy>-0.03178780</pp_energy>
            <ae_energy>-0.03178117</ae_energy>
            <diff>-0.00000663</diff>
            <pp_excitation_energy_eV>4.4776</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.4777</ae_excitation_energy_eV>
            <diff_eV>-0.0001</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 5s1</Valence-Configuration>
            <pp_energy>-0.02356919</pp_energy>
            <ae_energy>-0.02357078</ae_energy>
            <diff>0.00000159</diff>
            <pp_excitation_energy_eV>4.7012</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.7011</ae_excitation_energy_eV>
            <diff_eV>0.0001</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 6p1</Valence-Configuration>
            <pp_energy>-0.02027952</pp_energy>
            <ae_energy>-0.02027572</ae_energy>
            <diff>-0.00000380</diff>
            <pp_excitation_energy_eV>4.7908</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.7908</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.19611582</HF-Energy>
            <CCSD_T_Energy>-0.19611582</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.90982109928" Exp="0.2" /><Basis-term Coeff="-2.5358230561" Exp="0.4" /><Basis-term Coeff="1.76402140872" Exp="0.8" /><Basis-term Coeff="-1.00626502837" Exp="1.6" /><Basis-term Coeff="0.485145791948" Exp="3.2" /><Basis-term Coeff="-0.206730698778" Exp="6.4" /><Basis-term Coeff="0.0783658935599" Exp="12.8" /><Basis-term Coeff="-0.0249998604472" Exp="25.6" /><Basis-term Coeff="0.00586068524616" Exp="51.2" /><Basis-term Coeff="-0.000723413693006" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="0.021568" Exp="1.865990" />
                <Basis-term Coeff="-0.162539" Exp="0.725995" />
                <Basis-term Coeff="0.000231" Exp="0.309251" />
                <Basis-term Coeff="0.104303" Exp="0.110313" />
                <Basis-term Coeff="2.112288" Exp="0.048874" />
                <Basis-term Coeff="-1.974803" Exp="0.021768" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.028050" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.762040240669" Exp="0.2" /><Basis-term Coeff="-0.471569915509" Exp="0.4" /><Basis-term Coeff="0.255701345179" Exp="0.8" /><Basis-term Coeff="-0.0775134065599" Exp="1.6" /><Basis-term Coeff="0.0327024510888" Exp="3.2" /><Basis-term Coeff="-0.00987334791896" Exp="6.4" /><Basis-term Coeff="0.00264516498094" Exp="12.8" /><Basis-term Coeff="-0.000596399766557" Exp="25.6" /><Basis-term Coeff="9.8833280019e-05" Exp="51.2" /><Basis-term Coeff="-8.62489935153e-06" Exp="102.4" /></Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.19631229</HF-Energy>
            <CCSD_T_Energy>-0.19631229</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.90982109928" Exp="0.2" /><Basis-term Coeff="-2.5358230561" Exp="0.4" /><Basis-term Coeff="1.76402140872" Exp="0.8" /><Basis-term Coeff="-1.00626502837" Exp="1.6" /><Basis-term Coeff="0.485145791948" Exp="3.2" /><Basis-term Coeff="-0.206730698778" Exp="6.4" /><Basis-term Coeff="0.0783658935599" Exp="12.8" /><Basis-term Coeff="-0.0249998604472" Exp="25.6" /><Basis-term Coeff="0.00586068524616" Exp="51.2" /><Basis-term Coeff="-0.000723413693006" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.58598049336" Exp="0.2" /><Basis-term Coeff="-1.54386171164" Exp="0.4" /><Basis-term Coeff="0.795038215203" Exp="0.8" /><Basis-term Coeff="-0.453209558457" Exp="1.6" /><Basis-term Coeff="0.222028376724" Exp="3.2" /><Basis-term Coeff="-0.0918654781736" Exp="6.4" /><Basis-term Coeff="0.0343418520259" Exp="12.8" /><Basis-term Coeff="-0.0108776588321" Exp="25.6" /><Basis-term Coeff="0.00254062325992" Exp="51.2" /><Basis-term Coeff="-0.000313000351957" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.332643012253" Exp="0.2" /><Basis-term Coeff="-2.23698095004" Exp="0.4" /><Basis-term Coeff="2.3730262866" Exp="0.8" /><Basis-term Coeff="-1.31878399978" Exp="1.6" /><Basis-term Coeff="0.619832028799" Exp="3.2" /><Basis-term Coeff="-0.267467329202" Exp="6.4" /><Basis-term Coeff="0.10189943229" Exp="12.8" /><Basis-term Coeff="-0.0325854318436" Exp="25.6" /><Basis-term Coeff="0.00764814720137" Exp="51.2" /><Basis-term Coeff="-0.000944628476892" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.028050" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.762040240669" Exp="0.2" /><Basis-term Coeff="-0.471569915509" Exp="0.4" /><Basis-term Coeff="0.255701345179" Exp="0.8" /><Basis-term Coeff="-0.0775134065599" Exp="1.6" /><Basis-term Coeff="0.0327024510888" Exp="3.2" /><Basis-term Coeff="-0.00987334791896" Exp="6.4" /><Basis-term Coeff="0.00264516498094" Exp="12.8" /><Basis-term Coeff="-0.000596399766557" Exp="25.6" /><Basis-term Coeff="9.8833280019e-05" Exp="51.2" /><Basis-term Coeff="-8.62489935153e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.024030" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.123900" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-0.19632529</HF-Energy>
            <CCSD_T_Energy>-0.19632529</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.90982109928" Exp="0.2" /><Basis-term Coeff="-2.5358230561" Exp="0.4" /><Basis-term Coeff="1.76402140872" Exp="0.8" /><Basis-term Coeff="-1.00626502837" Exp="1.6" /><Basis-term Coeff="0.485145791948" Exp="3.2" /><Basis-term Coeff="-0.206730698778" Exp="6.4" /><Basis-term Coeff="0.0783658935599" Exp="12.8" /><Basis-term Coeff="-0.0249998604472" Exp="25.6" /><Basis-term Coeff="0.00586068524616" Exp="51.2" /><Basis-term Coeff="-0.000723413693006" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.58598049336" Exp="0.2" /><Basis-term Coeff="-1.54386171164" Exp="0.4" /><Basis-term Coeff="0.795038215203" Exp="0.8" /><Basis-term Coeff="-0.453209558457" Exp="1.6" /><Basis-term Coeff="0.222028376724" Exp="3.2" /><Basis-term Coeff="-0.0918654781736" Exp="6.4" /><Basis-term Coeff="0.0343418520259" Exp="12.8" /><Basis-term Coeff="-0.0108776588321" Exp="25.6" /><Basis-term Coeff="0.00254062325992" Exp="51.2" /><Basis-term Coeff="-0.000313000351957" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.332643012253" Exp="0.2" /><Basis-term Coeff="-2.23698095004" Exp="0.4" /><Basis-term Coeff="2.3730262866" Exp="0.8" /><Basis-term Coeff="-1.31878399978" Exp="1.6" /><Basis-term Coeff="0.619832028799" Exp="3.2" /><Basis-term Coeff="-0.267467329202" Exp="6.4" /><Basis-term Coeff="0.10189943229" Exp="12.8" /><Basis-term Coeff="-0.0325854318436" Exp="25.6" /><Basis-term Coeff="0.00764814720137" Exp="51.2" /><Basis-term Coeff="-0.000944628476892" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.96834374916" Exp="0.2" /><Basis-term Coeff="6.14203833224" Exp="0.4" /><Basis-term Coeff="-3.95138181927" Exp="0.8" /><Basis-term Coeff="1.18057718618" Exp="1.6" /><Basis-term Coeff="-0.275189739404" Exp="3.2" /><Basis-term Coeff="0.11146626401" Exp="6.4" /><Basis-term Coeff="-0.0403424959123" Exp="12.8" /><Basis-term Coeff="0.012533334701" Exp="25.6" /><Basis-term Coeff="-0.00289649138254" Exp="51.2" /><Basis-term Coeff="0.000354839563822" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.028050" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.762040240669" Exp="0.2" /><Basis-term Coeff="-0.471569915509" Exp="0.4" /><Basis-term Coeff="0.255701345179" Exp="0.8" /><Basis-term Coeff="-0.0775134065599" Exp="1.6" /><Basis-term Coeff="0.0327024510888" Exp="3.2" /><Basis-term Coeff="-0.00987334791896" Exp="6.4" /><Basis-term Coeff="0.00264516498094" Exp="12.8" /><Basis-term Coeff="-0.000596399766557" Exp="25.6" /><Basis-term Coeff="9.8833280019e-05" Exp="51.2" /><Basis-term Coeff="-8.62489935153e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.055780" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.020500" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.187400" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.080100" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.182900" />
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-0.19632547</HF-Energy>
            <CCSD_T_Energy>-0.19632547</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.90982109928" Exp="0.2" /><Basis-term Coeff="-2.5358230561" Exp="0.4" /><Basis-term Coeff="1.76402140872" Exp="0.8" /><Basis-term Coeff="-1.00626502837" Exp="1.6" /><Basis-term Coeff="0.485145791948" Exp="3.2" /><Basis-term Coeff="-0.206730698778" Exp="6.4" /><Basis-term Coeff="0.0783658935599" Exp="12.8" /><Basis-term Coeff="-0.0249998604472" Exp="25.6" /><Basis-term Coeff="0.00586068524616" Exp="51.2" /><Basis-term Coeff="-0.000723413693006" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.58598049336" Exp="0.2" /><Basis-term Coeff="-1.54386171164" Exp="0.4" /><Basis-term Coeff="0.795038215203" Exp="0.8" /><Basis-term Coeff="-0.453209558457" Exp="1.6" /><Basis-term Coeff="0.222028376724" Exp="3.2" /><Basis-term Coeff="-0.0918654781736" Exp="6.4" /><Basis-term Coeff="0.0343418520259" Exp="12.8" /><Basis-term Coeff="-0.0108776588321" Exp="25.6" /><Basis-term Coeff="0.00254062325992" Exp="51.2" /><Basis-term Coeff="-0.000313000351957" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.332643012253" Exp="0.2" /><Basis-term Coeff="-2.23698095004" Exp="0.4" /><Basis-term Coeff="2.3730262866" Exp="0.8" /><Basis-term Coeff="-1.31878399978" Exp="1.6" /><Basis-term Coeff="0.619832028799" Exp="3.2" /><Basis-term Coeff="-0.267467329202" Exp="6.4" /><Basis-term Coeff="0.10189943229" Exp="12.8" /><Basis-term Coeff="-0.0325854318436" Exp="25.6" /><Basis-term Coeff="0.00764814720137" Exp="51.2" /><Basis-term Coeff="-0.000944628476892" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.96834374916" Exp="0.2" /><Basis-term Coeff="6.14203833224" Exp="0.4" /><Basis-term Coeff="-3.95138181927" Exp="0.8" /><Basis-term Coeff="1.18057718618" Exp="1.6" /><Basis-term Coeff="-0.275189739404" Exp="3.2" /><Basis-term Coeff="0.11146626401" Exp="6.4" /><Basis-term Coeff="-0.0403424959123" Exp="12.8" /><Basis-term Coeff="0.012533334701" Exp="25.6" /><Basis-term Coeff="-0.00289649138254" Exp="51.2" /><Basis-term Coeff="0.000354839563822" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.58925112147" Exp="0.2" /><Basis-term Coeff="-5.60770715871" Exp="0.4" /><Basis-term Coeff="7.20564288295" Exp="0.8" /><Basis-term Coeff="-2.90932114708" Exp="1.6" /><Basis-term Coeff="0.254670380395" Exp="3.2" /><Basis-term Coeff="-0.142688779795" Exp="6.4" /><Basis-term Coeff="0.055920194989" Exp="12.8" /><Basis-term Coeff="-0.0179726940726" Exp="25.6" /><Basis-term Coeff="0.00422215428674" Exp="51.2" /><Basis-term Coeff="-0.000521521766957" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.028050" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.762040240669" Exp="0.2" /><Basis-term Coeff="-0.471569915509" Exp="0.4" /><Basis-term Coeff="0.255701345179" Exp="0.8" /><Basis-term Coeff="-0.0775134065599" Exp="1.6" /><Basis-term Coeff="0.0327024510888" Exp="3.2" /><Basis-term Coeff="-0.00987334791896" Exp="6.4" /><Basis-term Coeff="0.00264516498094" Exp="12.8" /><Basis-term Coeff="-0.000596399766557" Exp="25.6" /><Basis-term Coeff="9.8833280019e-05" Exp="51.2" /><Basis-term Coeff="-8.62489935153e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.119200" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.044740" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.017950" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.344000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.153000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.068000" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.246000" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.129200" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.238000" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Be">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Beryllium</Name>
        <Atomic_number>4</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
        <Effective_core_charge>2</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>2.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.58686001</Exp>
            </Local_component>
            <Local_component>
                <Coeff>9.17372003</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>2.29371778</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-8.12599146</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.10401964</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>14.90499810</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.71723988</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s2</Valence-Configuration>
            <pp_energy>-0.96209619</pp_energy>
            <ae_energy>-0.96186235</ae_energy>
            <diff>-0.00023384</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2p2</Valence-Configuration>
            <pp_energy>-0.70767420</pp_energy>
            <ae_energy>-0.70806862</ae_energy>
            <diff>0.00039442</diff>
            <pp_excitation_energy_eV>6.9236</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.9065</ae_excitation_energy_eV>
            <diff_eV>0.0171</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 3s2</Valence-Configuration>
            <pp_energy>-0.38416419</pp_energy>
            <ae_energy>-0.38410261</ae_energy>
            <diff>-0.00006158</diff>
            <pp_excitation_energy_eV>15.7273</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>15.7226</ae_excitation_energy_eV>
            <diff_eV>0.0047</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 3p2</Valence-Configuration>
            <pp_energy>-0.32543210</pp_energy>
            <ae_energy>-0.32512260</ae_energy>
            <diff>-0.00030950</diff>
            <pp_excitation_energy_eV>17.3256</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>17.3277</ae_excitation_energy_eV>
            <diff_eV>-0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(+) 2s1</Valence-Configuration>
            <pp_energy>-0.66588034</pp_energy>
            <ae_energy>-0.66619167</ae_energy>
            <diff>0.00031133</diff>
            <pp_excitation_energy_eV>8.0610</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.0461</ae_excitation_energy_eV>
            <diff_eV>0.0148</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(+) 2p1</Valence-Configuration>
            <pp_energy>-0.51958750</pp_energy>
            <ae_energy>-0.51958021</ae_energy>
            <diff>-0.00000729</diff>
            <pp_excitation_energy_eV>12.0420</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.0359</ae_excitation_energy_eV>
            <diff_eV>0.0062</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(+) 3s1</Valence-Configuration>
            <pp_energy>-0.26656426</pp_energy>
            <ae_energy>-0.26652269</ae_energy>
            <diff>-0.00004157</diff>
            <pp_excitation_energy_eV>18.9276</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.9223</ae_excitation_energy_eV>
            <diff_eV>0.0052</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_2p1</Valence-Configuration>
            <pp_energy>-0.86616469</pp_energy>
            <ae_energy>-0.86553599</ae_energy>
            <diff>-0.00062870</diff>
            <pp_excitation_energy_eV>2.6106</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.6213</ae_excitation_energy_eV>
            <diff_eV>-0.0107</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_4p1</Valence-Configuration>
            <pp_energy>-0.70235212</pp_energy>
            <ae_energy>-0.70259209</ae_energy>
            <diff>0.00023997</diff>
            <pp_excitation_energy_eV>7.0684</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.0555</ae_excitation_energy_eV>
            <diff_eV>0.0129</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_3p1</Valence-Configuration>
            <pp_energy>-0.73497099</pp_energy>
            <ae_energy>-0.73510051</ae_energy>
            <diff>0.00012952</diff>
            <pp_excitation_energy_eV>6.1808</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.1709</ae_excitation_energy_eV>
            <diff_eV>0.0099</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_3d1</Valence-Configuration>
            <pp_energy>-0.72214975</pp_energy>
            <ae_energy>-0.72246097</ae_energy>
            <diff>0.00031122</diff>
            <pp_excitation_energy_eV>6.5297</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.5149</ae_excitation_energy_eV>
            <diff_eV>0.0148</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_4s1</Valence-Configuration>
            <pp_energy>-0.71270250</pp_energy>
            <ae_energy>-0.71227145</ae_energy>
            <diff>-0.00043105</diff>
            <pp_excitation_energy_eV>6.7868</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.7921</ae_excitation_energy_eV>
            <diff_eV>-0.0054</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 3d2</Valence-Configuration>
            <pp_energy>-0.29473932</pp_energy>
            <ae_energy>-0.29476257</ae_energy>
            <diff>0.00002325</diff>
            <pp_excitation_energy_eV>18.1608</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.1539</ae_excitation_energy_eV>
            <diff_eV>0.0070</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_4d1</Valence-Configuration>
            <pp_energy>-0.69751609</pp_energy>
            <ae_energy>-0.69782743</ae_energy>
            <diff>0.00031134</diff>
            <pp_excitation_energy_eV>7.2000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.1852</ae_excitation_energy_eV>
            <diff_eV>0.0148</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.96198978</HF-Energy>
            <CCSD_T_Energy>-1.00330234</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.55362677074" Exp="0.2" /><Basis-term Coeff="-1.28327743486" Exp="0.4" /><Basis-term Coeff="0.843949869744" Exp="0.8" /><Basis-term Coeff="-0.602408026281" Exp="1.6" /><Basis-term Coeff="0.249355034967" Exp="3.2" /><Basis-term Coeff="-0.0985410965803" Exp="6.4" /><Basis-term Coeff="0.0372572029073" Exp="12.8" /><Basis-term Coeff="-0.011863310892" Exp="25.6" /><Basis-term Coeff="0.00277815954561" Exp="51.2" /><Basis-term Coeff="-0.000342727659425" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.239392" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.683963743659" Exp="0.2" /><Basis-term Coeff="-0.431710572276" Exp="0.4" /><Basis-term Coeff="0.283363008224" Exp="0.8" /><Basis-term Coeff="-0.087703045805" Exp="1.6" /><Basis-term Coeff="0.0438689784" Exp="3.2" /><Basis-term Coeff="-0.0109303109104" Exp="6.4" /><Basis-term Coeff="0.00284352600744" Exp="12.8" /><Basis-term Coeff="-0.00063453334615" Exp="25.6" /><Basis-term Coeff="0.000104679172707" Exp="51.2" /><Basis-term Coeff="-9.11539688359e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.222969" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.217340" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.96200753</HF-Energy>
            <CCSD_T_Energy>-1.00923488</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.55362677074" Exp="0.2" /><Basis-term Coeff="-1.28327743486" Exp="0.4" /><Basis-term Coeff="0.843949869744" Exp="0.8" /><Basis-term Coeff="-0.602408026281" Exp="1.6" /><Basis-term Coeff="0.249355034967" Exp="3.2" /><Basis-term Coeff="-0.0985410965803" Exp="6.4" /><Basis-term Coeff="0.0372572029073" Exp="12.8" /><Basis-term Coeff="-0.011863310892" Exp="25.6" /><Basis-term Coeff="0.00277815954561" Exp="51.2" /><Basis-term Coeff="-0.000342727659425" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.060913" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.357735" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.683963743659" Exp="0.2" /><Basis-term Coeff="-0.431710572276" Exp="0.4" /><Basis-term Coeff="0.283363008224" Exp="0.8" /><Basis-term Coeff="-0.087703045805" Exp="1.6" /><Basis-term Coeff="0.0438689784" Exp="3.2" /><Basis-term Coeff="-0.0109303109104" Exp="6.4" /><Basis-term Coeff="0.00284352600744" Exp="12.8" /><Basis-term Coeff="-0.00063453334615" Exp="25.6" /><Basis-term Coeff="0.000104679172707" Exp="51.2" /><Basis-term Coeff="-9.11539688359e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.728274" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.165173" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.113241" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.305198" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.272841" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-0.96201130</HF-Energy>
            <CCSD_T_Energy>-1.00964619</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.55362677074" Exp="0.2" /><Basis-term Coeff="-1.28327743486" Exp="0.4" /><Basis-term Coeff="0.843949869744" Exp="0.8" /><Basis-term Coeff="-0.602408026281" Exp="1.6" /><Basis-term Coeff="0.249355034967" Exp="3.2" /><Basis-term Coeff="-0.0985410965803" Exp="6.4" /><Basis-term Coeff="0.0372572029073" Exp="12.8" /><Basis-term Coeff="-0.011863310892" Exp="25.6" /><Basis-term Coeff="0.00277815954561" Exp="51.2" /><Basis-term Coeff="-0.000342727659425" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.012287" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.175341" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.244398" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.683963743659" Exp="0.2" /><Basis-term Coeff="-0.431710572276" Exp="0.4" /><Basis-term Coeff="0.283363008224" Exp="0.8" /><Basis-term Coeff="-0.087703045805" Exp="1.6" /><Basis-term Coeff="0.0438689784" Exp="3.2" /><Basis-term Coeff="-0.0109303109104" Exp="6.4" /><Basis-term Coeff="0.00284352600744" Exp="12.8" /><Basis-term Coeff="-0.00063453334615" Exp="25.6" /><Basis-term Coeff="0.000104679172707" Exp="51.2" /><Basis-term Coeff="-9.11539688359e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.317061" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.585739" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.108346" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.125228" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.801065" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.301656" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.153439" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.377536" />
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                <Basis-term Coeff="1.000000" Exp="0.338801" />
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        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-0.96201342</HF-Energy>
            <CCSD_T_Energy>-1.00984051</CCSD_T_Energy>
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                <Basis-term Coeff="1.55362677074" Exp="0.2" /><Basis-term Coeff="-1.28327743486" Exp="0.4" /><Basis-term Coeff="0.843949869744" Exp="0.8" /><Basis-term Coeff="-0.602408026281" Exp="1.6" /><Basis-term Coeff="0.249355034967" Exp="3.2" /><Basis-term Coeff="-0.0985410965803" Exp="6.4" /><Basis-term Coeff="0.0372572029073" Exp="12.8" /><Basis-term Coeff="-0.011863310892" Exp="25.6" /><Basis-term Coeff="0.00277815954561" Exp="51.2" /><Basis-term Coeff="-0.000342727659425" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.012778" />
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                <Basis-term Coeff="1.000000" Exp="0.216157" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.207279" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.683963743659" Exp="0.2" /><Basis-term Coeff="-0.431710572276" Exp="0.4" /><Basis-term Coeff="0.283363008224" Exp="0.8" /><Basis-term Coeff="-0.087703045805" Exp="1.6" /><Basis-term Coeff="0.0438689784" Exp="3.2" /><Basis-term Coeff="-0.0109303109104" Exp="6.4" /><Basis-term Coeff="0.00284352600744" Exp="12.8" /><Basis-term Coeff="-0.00063453334615" Exp="25.6" /><Basis-term Coeff="0.000104679172707" Exp="51.2" /><Basis-term Coeff="-9.11539688359e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.072561" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.501715" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.184471" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.128672" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.090175" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.743653" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.238494" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.933001" />
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                <Basis-term Coeff="1.000000" Exp="0.129140" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.299150" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.739023" />
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                <Basis-term Coeff="1.000000" Exp="0.316080" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.863442" />
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            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.409080" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="B">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Boron</Name>
        <Atomic_number>5</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
        <Effective_core_charge>3</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>3.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>5.40423964</Exp>
            </Local_component>
            <Local_component>
                <Coeff>16.21271892</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.71678458</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-11.86640633</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>4.48974455</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>15.49737620</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.43781634</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>B(0) 2s2_2p1</Valence-Configuration>
            <pp_energy>-2.54368419</pp_energy>
            <ae_energy>-2.54335029</ae_energy>
            <diff>-0.00033390</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(0) 2s2_4d1</Valence-Configuration>
            <pp_energy>-2.28330560</pp_energy>
            <ae_energy>-2.28352418</ae_energy>
            <diff>0.00021858</diff>
            <pp_excitation_energy_eV>7.0857</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.0707</ae_excitation_energy_eV>
            <diff_eV>0.0150</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(-) 2s2_2p2</Valence-Configuration>
            <pp_energy>-2.51941568</pp_energy>
            <ae_energy>-2.51863868</ae_energy>
            <diff>-0.00077700</diff>
            <pp_excitation_energy_eV>0.6604</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.6725</ae_excitation_energy_eV>
            <diff_eV>-0.0121</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(0) 2s2_3d1</Valence-Configuration>
            <pp_energy>-2.30787934</pp_energy>
            <ae_energy>-2.30809906</ae_energy>
            <diff>0.00021972</diff>
            <pp_excitation_energy_eV>6.4170</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.4019</ae_excitation_energy_eV>
            <diff_eV>0.0151</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(0) 2s2_3s1</Valence-Configuration>
            <pp_energy>-2.36657131</pp_energy>
            <ae_energy>-2.36647153</ae_energy>
            <diff>-0.00009978</diff>
            <pp_excitation_energy_eV>4.8198</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.8134</ae_excitation_energy_eV>
            <diff_eV>0.0064</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(0) 2s1_2p2</Valence-Configuration>
            <pp_energy>-2.34809739</pp_energy>
            <ae_energy>-2.34823642</ae_energy>
            <diff>0.00013903</diff>
            <pp_excitation_energy_eV>5.3225</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.3097</ae_excitation_energy_eV>
            <diff_eV>0.0129</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(+) 2s2</Valence-Configuration>
            <pp_energy>-2.25171181</pp_energy>
            <ae_energy>-2.25192926</ae_energy>
            <diff>0.00021745</diff>
            <pp_excitation_energy_eV>7.9455</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.9305</ae_excitation_energy_eV>
            <diff_eV>0.0150</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(+) 2s1_3d1</Valence-Configuration>
            <pp_energy>-1.61830563</pp_energy>
            <ae_energy>-1.61743605</ae_energy>
            <diff>-0.00086958</diff>
            <pp_excitation_energy_eV>25.1824</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>25.1970</ae_excitation_energy_eV>
            <diff_eV>-0.0146</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(+) 2s1_2p1</Valence-Configuration>
            <pp_energy>-2.08026026</pp_energy>
            <ae_energy>-2.08093087</ae_energy>
            <diff>0.00067061</diff>
            <pp_excitation_energy_eV>12.6112</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.5839</ae_excitation_energy_eV>
            <diff_eV>0.0273</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(++) 3d1</Valence-Configuration>
            <pp_energy>-0.50111588</pp_energy>
            <ae_energy>-0.50023193</ae_energy>
            <diff>-0.00088395</diff>
            <pp_excitation_energy_eV>55.5846</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>55.5996</ae_excitation_energy_eV>
            <diff_eV>-0.0150</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(0) 2s2_4d1</Valence-Configuration>
            <pp_energy>-2.28330560</pp_energy>
            <ae_energy>-2.28352417</ae_energy>
            <diff>0.00021857</diff>
            <pp_excitation_energy_eV>7.0857</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.0707</ae_excitation_energy_eV>
            <diff_eV>0.0150</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(0) 2s2_5d1</Valence-Configuration>
            <pp_energy>-2.27190730</pp_energy>
            <ae_energy>-2.27212535</ae_energy>
            <diff>0.00021805</diff>
            <pp_excitation_energy_eV>7.3959</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.3809</ae_excitation_energy_eV>
            <diff_eV>0.0150</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-2.543713</HF-Energy>
            <CCSD_T_Energy>-2.608984</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.27984321466" Exp="0.2" /><Basis-term Coeff="-0.620782498182" Exp="0.4" /><Basis-term Coeff="0.654012502683" Exp="0.8" /><Basis-term Coeff="-0.444112657408" Exp="1.6" /><Basis-term Coeff="0.0989161165356" Exp="3.2" /><Basis-term Coeff="-0.0462929935534" Exp="6.4" /><Basis-term Coeff="0.021199346498" Exp="12.8" /><Basis-term Coeff="-0.00694834434465" Exp="25.6" /><Basis-term Coeff="0.00164435812781" Exp="51.2" /><Basis-term Coeff="-0.000203808450759" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.082513" />
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                <Basis-term Coeff="0.837033454523" Exp="0.2" /><Basis-term Coeff="-0.129118936713" Exp="0.4" /><Basis-term Coeff="0.339570105789" Exp="0.8" /><Basis-term Coeff="0.00694935715796" Exp="1.6" /><Basis-term Coeff="0.0531275284021" Exp="3.2" /><Basis-term Coeff="-0.00222573115942" Exp="6.4" /><Basis-term Coeff="0.00204262136837" Exp="12.8" /><Basis-term Coeff="-0.000439792498687" Exp="25.6" /><Basis-term Coeff="7.22384434101e-05" Exp="51.2" /><Basis-term Coeff="-6.28480555812e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.086803" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.349879" />
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-2.543736</HF-Energy>
            <CCSD_T_Energy>-2.617159</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.27984321466" Exp="0.2" /><Basis-term Coeff="-0.620782498182" Exp="0.4" /><Basis-term Coeff="0.654012502683" Exp="0.8" /><Basis-term Coeff="-0.444112657408" Exp="1.6" /><Basis-term Coeff="0.0989161165356" Exp="3.2" /><Basis-term Coeff="-0.0462929935534" Exp="6.4" /><Basis-term Coeff="0.021199346498" Exp="12.8" /><Basis-term Coeff="-0.00694834434465" Exp="25.6" /><Basis-term Coeff="0.00164435812781" Exp="51.2" /><Basis-term Coeff="-0.000203808450759" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.626026" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.092094" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.837033454523" Exp="0.2" /><Basis-term Coeff="-0.129118936713" Exp="0.4" /><Basis-term Coeff="0.339570105789" Exp="0.8" /><Basis-term Coeff="0.00694935715796" Exp="1.6" /><Basis-term Coeff="0.0531275284021" Exp="3.2" /><Basis-term Coeff="-0.00222573115942" Exp="6.4" /><Basis-term Coeff="0.00204262136837" Exp="12.8" /><Basis-term Coeff="-0.000439792498687" Exp="25.6" /><Basis-term Coeff="7.22384434101e-05" Exp="51.2" /><Basis-term Coeff="-6.28480555812e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.082056" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.235016" />
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                <Basis-term Coeff="1.000000" Exp="0.207316" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.699153" />
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                <Basis-term Coeff="1.000000" Exp="0.478872" />
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        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-2.543755</HF-Energy>
            <CCSD_T_Energy>-2.618972</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.27984321466" Exp="0.2" /><Basis-term Coeff="-0.620782498182" Exp="0.4" /><Basis-term Coeff="0.654012502683" Exp="0.8" /><Basis-term Coeff="-0.444112657408" Exp="1.6" /><Basis-term Coeff="0.0989161165356" Exp="3.2" /><Basis-term Coeff="-0.0462929935534" Exp="6.4" /><Basis-term Coeff="0.021199346498" Exp="12.8" /><Basis-term Coeff="-0.00694834434465" Exp="25.6" /><Basis-term Coeff="0.00164435812781" Exp="51.2" /><Basis-term Coeff="-0.000203808450759" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.082968" />
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                <Basis-term Coeff="1.000000" Exp="0.305133" />
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        <Basis-set name="v5z">
            <HF-Energy>-2.543756</HF-Energy>
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.837033454523" Exp="0.2" /><Basis-term Coeff="-0.129118936713" Exp="0.4" /><Basis-term Coeff="0.339570105789" Exp="0.8" /><Basis-term Coeff="0.00694935715796" Exp="1.6" /><Basis-term Coeff="0.0531275284021" Exp="3.2" /><Basis-term Coeff="-0.00222573115942" Exp="6.4" /><Basis-term Coeff="0.00204262136837" Exp="12.8" /><Basis-term Coeff="-0.000439792498687" Exp="25.6" /><Basis-term Coeff="7.22384434101e-05" Exp="51.2" /><Basis-term Coeff="-6.28480555812e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.057917" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.143772" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.436327" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.566611" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.134838" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.380163" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.808233" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.022256" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.272717" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.799174" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.002171" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.486131" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.824366" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.632779" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="C">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Carbon</Name>
        <Atomic_number>6</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
        <Effective_core_charge>4</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>4.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>8.35973821</Exp>
            </Local_component>
            <Local_component>
                <Coeff>33.43895285</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>4.48361888</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-19.17537323</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.93831258</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>22.55164191</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>5.02991637</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>C(0) 2s2_2p2</Valence-Configuration>
            <pp_energy>-5.29996101</pp_energy>
            <ae_energy>-5.29995555</ae_energy>
            <diff>-0.00000546</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(0) 2s1_2p3</Valence-Configuration>
            <pp_energy>-4.97712963</pp_energy>
            <ae_energy>-4.97719034</ae_energy>
            <diff>0.00006071</diff>
            <pp_excitation_energy_eV>8.7852</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.7834</ae_excitation_energy_eV>
            <diff_eV>0.0018</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(+) 2s2_2p1</Valence-Configuration>
            <pp_energy>-4.93248112</pp_energy>
            <ae_energy>-4.93261961</ae_energy>
            <diff>0.00013849</diff>
            <pp_excitation_energy_eV>10.0003</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.9963</ae_excitation_energy_eV>
            <diff_eV>0.0039</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(+) 2s1_2p2</Valence-Configuration>
            <pp_energy>-4.63731360</pp_energy>
            <ae_energy>-4.63729060</ae_energy>
            <diff>-0.00002300</diff>
            <pp_excitation_energy_eV>18.0327</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.0332</ae_excitation_energy_eV>
            <diff_eV>-0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(0) 2s2_2p1_3d1</Valence-Configuration>
            <pp_energy>-4.98851200</pp_energy>
            <ae_energy>-4.98865429</ae_energy>
            <diff>0.00014229</diff>
            <pp_excitation_energy_eV>8.4755</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.4715</ae_excitation_energy_eV>
            <diff_eV>0.0040</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(+) 2s2_3d1</Valence-Configuration>
            <pp_energy>-4.27735076</pp_energy>
            <ae_energy>-4.27738827</ae_energy>
            <diff>0.00003751</diff>
            <pp_excitation_energy_eV>27.8284</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>27.8272</ae_excitation_energy_eV>
            <diff_eV>0.0012</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(0) 2s2_2p1_3s1</Valence-Configuration>
            <pp_energy>-5.06148383</pp_energy>
            <ae_energy>-5.06108972</ae_energy>
            <diff>-0.00039411</diff>
            <pp_excitation_energy_eV>6.4897</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.5003</ae_excitation_energy_eV>
            <diff_eV>-0.0106</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(0) 2s1_2p2_3d1</Valence-Configuration>
            <pp_energy>-4.69344633</pp_energy>
            <ae_energy>-4.69342394</ae_energy>
            <diff>-0.00002239</diff>
            <pp_excitation_energy_eV>16.5051</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.5056</ae_excitation_energy_eV>
            <diff_eV>-0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(0) 2s2_3d2</Valence-Configuration>
            <pp_energy>-4.34981246</pp_energy>
            <ae_energy>-4.34985044</ae_energy>
            <diff>0.00003798</diff>
            <pp_excitation_energy_eV>25.8565</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>25.8553</ae_excitation_energy_eV>
            <diff_eV>0.0012</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(+) 2s2_4d1</Valence-Configuration>
            <pp_energy>-4.17717362</pp_energy>
            <ae_energy>-4.17716527</ae_energy>
            <diff>-0.00000835</diff>
            <pp_excitation_energy_eV>30.5545</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>30.5546</ae_excitation_energy_eV>
            <diff_eV>-0.0001</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(0) 2s2_2p1_4d1</Valence-Configuration>
            <pp_energy>-4.96400223</pp_energy>
            <ae_energy>-4.96414290</ae_energy>
            <diff>0.00014067</diff>
            <pp_excitation_energy_eV>9.1425</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.1385</ae_excitation_energy_eV>
            <diff_eV>0.0040</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(-) 2s2_2p3</Valence-Configuration>
            <pp_energy>-5.28280657</pp_energy>
            <ae_energy>-5.28276182</ae_energy>
            <diff>-0.00004475</diff>
            <pp_excitation_energy_eV>0.4668</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.4679</ae_excitation_energy_eV>
            <diff_eV>-0.0011</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(++) 2s2</Valence-Configuration>
            <pp_energy>-4.04902246</pp_energy>
            <ae_energy>-4.04897111</ae_energy>
            <diff>-0.00005135</diff>
            <pp_excitation_energy_eV>34.0419</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>34.0432</ae_excitation_energy_eV>
            <diff_eV>-0.0012</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-5.328990</HF-Energy>
            <CCSD_T_Energy>-5.409230</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.75370045716" Exp="0.2" /><Basis-term Coeff="0.0239175840636" Exp="0.4" /><Basis-term Coeff="0.430423496977" Exp="0.8" /><Basis-term Coeff="-0.156238866682" Exp="1.6" /><Basis-term Coeff="-0.0639444948712" Exp="3.2" /><Basis-term Coeff="-0.0124302589642" Exp="6.4" /><Basis-term Coeff="0.00976446604376" Exp="12.8" /><Basis-term Coeff="-0.0032902951667" Exp="25.6" /><Basis-term Coeff="0.000765058615077" Exp="51.2" /><Basis-term Coeff="-9.41012335267e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.127852" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.550547707721" Exp="0.2" /><Basis-term Coeff="0.11391026057" Exp="0.4" /><Basis-term Coeff="0.320112349553" Exp="0.8" /><Basis-term Coeff="0.100622597693" Exp="1.6" /><Basis-term Coeff="0.0728888849281" Exp="3.2" /><Basis-term Coeff="0.0269090222997" Exp="6.4" /><Basis-term Coeff="0.00281763238542" Exp="12.8" /><Basis-term Coeff="-0.000419121005316" Exp="25.6" /><Basis-term Coeff="6.13682498236e-05" Exp="51.2" /><Basis-term Coeff="-5.09120001229e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.149161" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.561161" />
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-5.329011</HF-Energy>
            <CCSD_T_Energy>-5.427351</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.75370045716" Exp="0.2" /><Basis-term Coeff="0.0239175840636" Exp="0.4" /><Basis-term Coeff="0.430423496977" Exp="0.8" /><Basis-term Coeff="-0.156238866682" Exp="1.6" /><Basis-term Coeff="-0.0639444948712" Exp="3.2" /><Basis-term Coeff="-0.0124302589642" Exp="6.4" /><Basis-term Coeff="0.00976446604376" Exp="12.8" /><Basis-term Coeff="-0.0032902951667" Exp="25.6" /><Basis-term Coeff="0.000765058615077" Exp="51.2" /><Basis-term Coeff="-9.41012335267e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.921552" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.132800" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.550547707721" Exp="0.2" /><Basis-term Coeff="0.11391026057" Exp="0.4" /><Basis-term Coeff="0.320112349553" Exp="0.8" /><Basis-term Coeff="0.100622597693" Exp="1.6" /><Basis-term Coeff="0.0728888849281" Exp="3.2" /><Basis-term Coeff="0.0269090222997" Exp="6.4" /><Basis-term Coeff="0.00281763238542" Exp="12.8" /><Basis-term Coeff="-0.000419121005316" Exp="25.6" /><Basis-term Coeff="6.13682498236e-05" Exp="51.2" /><Basis-term Coeff="-5.09120001229e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.126772" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.376742" />
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                <Basis-term Coeff="1.000000" Exp="0.329486" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.141611" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.773485" />
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        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-5.329029</HF-Energy>
            <CCSD_T_Energy>-5.431486</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.75370045716" Exp="0.2" /><Basis-term Coeff="0.0239175840636" Exp="0.4" /><Basis-term Coeff="0.430423496977" Exp="0.8" /><Basis-term Coeff="-0.156238866682" Exp="1.6" /><Basis-term Coeff="-0.0639444948712" Exp="3.2" /><Basis-term Coeff="-0.0124302589642" Exp="6.4" /><Basis-term Coeff="0.00976446604376" Exp="12.8" /><Basis-term Coeff="-0.0032902951667" Exp="25.6" /><Basis-term Coeff="0.000765058615077" Exp="51.2" /><Basis-term Coeff="-9.41012335267e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.109576" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.846879" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.269659" />
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                <Basis-term Coeff="0.550547707721" Exp="0.2" /><Basis-term Coeff="0.11391026057" Exp="0.4" /><Basis-term Coeff="0.320112349553" Exp="0.8" /><Basis-term Coeff="0.100622597693" Exp="1.6" /><Basis-term Coeff="0.0728888849281" Exp="3.2" /><Basis-term Coeff="0.0269090222997" Exp="6.4" /><Basis-term Coeff="0.00281763238542" Exp="12.8" /><Basis-term Coeff="-0.000419121005316" Exp="25.6" /><Basis-term Coeff="6.13682498236e-05" Exp="51.2" /><Basis-term Coeff="-5.09120001229e-06" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.105389" />
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                <Basis-term Coeff="1.000000" Exp="0.313254" />
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                <Basis-term Coeff="1.000000" Exp="0.804681" />
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                <Basis-term Coeff="1.000000" Exp="0.240171" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.013760" />
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                <Basis-term Coeff="1.000000" Exp="0.457302" />
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                <Basis-term Coeff="1.000000" Exp="1.324930" />
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        <Basis-set name="v5z">
            <HF-Energy>-5.329030</HF-Energy>
            <CCSD_T_Energy>-5.432494</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.75370045716" Exp="0.2" /><Basis-term Coeff="0.0239175840636" Exp="0.4" /><Basis-term Coeff="0.430423496977" Exp="0.8" /><Basis-term Coeff="-0.156238866682" Exp="1.6" /><Basis-term Coeff="-0.0639444948712" Exp="3.2" /><Basis-term Coeff="-0.0124302589642" Exp="6.4" /><Basis-term Coeff="0.00976446604376" Exp="12.8" /><Basis-term Coeff="-0.0032902951667" Exp="25.6" /><Basis-term Coeff="0.000765058615077" Exp="51.2" /><Basis-term Coeff="-9.41012335267e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="0.550547707721" Exp="0.2" /><Basis-term Coeff="0.11391026057" Exp="0.4" /><Basis-term Coeff="0.320112349553" Exp="0.8" /><Basis-term Coeff="0.100622597693" Exp="1.6" /><Basis-term Coeff="0.0728888849281" Exp="3.2" /><Basis-term Coeff="0.0269090222997" Exp="6.4" /><Basis-term Coeff="0.00281763238542" Exp="12.8" /><Basis-term Coeff="-0.000419121005316" Exp="25.6" /><Basis-term Coeff="6.13682498236e-05" Exp="51.2" /><Basis-term Coeff="-5.09120001229e-06" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.576869" />
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                <Basis-term Coeff="1.000000" Exp="1.006252" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.606933" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.001526" />
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                <Basis-term Coeff="1.000000" Exp="1.504882" />
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                <Basis-term Coeff="1.000000" Exp="1.001703" />
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    </Pseudopotential>
    <Pseudopotential symbol="N">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Nitrogen</Name>
        <Atomic_number>7</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
        <Effective_core_charge>5</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>5.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>9.23501007</Exp>
            </Local_component>
            <Local_component>
                <Coeff>46.17505034</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>7.66830008</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-30.18893534</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>7.34486070</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>31.69720409</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>6.99536540</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>N(+) 2s2_2p1_4d1</Valence-Configuration>
            <pp_energy>-9.56331204</pp_energy>
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            <diff>0.00009664</diff>
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            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
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        <Fit-data>
            <Valence-Configuration>N(0) 2s1_2p4</Valence-Configuration>
            <pp_energy>-8.21130860</pp_energy>
            <ae_energy>-8.21153863</ae_energy>
            <diff>0.00023003</diff>
            <pp_excitation_energy_eV>36.7922</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>36.7886</ae_excitation_energy_eV>
            <diff_eV>0.0036</diff_eV>
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        <Fit-data>
            <Valence-Configuration>N(++) 2s2_2p1</Valence-Configuration>
            <pp_energy>-9.08380377</pp_energy>
            <ae_energy>-9.08387676</ae_energy>
            <diff>0.00007299</diff>
            <pp_excitation_energy_eV>13.0489</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.0496</ae_excitation_energy_eV>
            <diff_eV>-0.0006</diff_eV>
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        <Fit-data>
            <Valence-Configuration>N(+) 2s2_2p1_3d1</Valence-Configuration>
            <pp_energy>-8.08322107</pp_energy>
            <ae_energy>-8.08340870</ae_energy>
            <diff>0.00018763</diff>
            <pp_excitation_energy_eV>40.2779</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>40.2754</ae_excitation_energy_eV>
            <diff_eV>0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(-) 2s2_2p4</Valence-Configuration>
            <pp_energy>-8.31125530</pp_energy>
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            <diff>0.00026796</diff>
            <pp_excitation_energy_eV>34.0723</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>34.0677</ae_excitation_energy_eV>
            <diff_eV>0.0047</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(+++) 2s2</Valence-Configuration>
            <pp_energy>-9.56113013</pp_energy>
            <ae_energy>-9.56137145</ae_energy>
            <diff>0.00024132</diff>
            <pp_excitation_energy_eV>0.0594</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0554</ae_excitation_energy_eV>
            <diff_eV>0.0039</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(+) 2s2_2p2</Valence-Configuration>
            <pp_energy>-6.35004495</pp_energy>
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            <diff>-0.00010533</diff>
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            <ae_excitation_energy_eV>87.4485</ae_excitation_energy_eV>
            <diff_eV>-0.0055</diff_eV>
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        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_3d1</Valence-Configuration>
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            <diff_eV>-0.0008</diff_eV>
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        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_3s1</Valence-Configuration>
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        <Fit-data>
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            <pp_energy>-9.25645996</pp_energy>
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            <ae_excitation_energy_eV>8.3678</ae_excitation_energy_eV>
            <diff_eV>-0.0174</diff_eV>
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        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_4d1</Valence-Configuration>
            <pp_energy>-9.16050763</pp_energy>
            <ae_energy>-9.16000063</ae_energy>
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            <ae_excitation_energy_eV>10.9780</ae_excitation_energy_eV>
            <diff_eV>-0.0164</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-9.668376</HF-Energy>
            <CCSD_T_Energy>-9.760290</CCSD_T_Energy>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Fit-data>
            <Valence-Configuration>O(0) 2s2_2p2_3d2</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>O(0) 2s2_2p3_4d1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>O(-) 2s2_2p5</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>O(++) 2s2_2p2</Valence-Configuration>
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            <ae_energy>-13.94491418</ae_energy>
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        <Fit-data>
            <Valence-Configuration>O(0) 2s2_2p3_4p1</Valence-Configuration>
            <pp_energy>-15.17655340</pp_energy>
            <ae_energy>-15.17639582</ae_energy>
            <diff>-0.00015758</diff>
            <pp_excitation_energy_eV>13.2952</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.2996</ae_excitation_energy_eV>
            <diff_eV>-0.0044</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-15.705942</HF-Energy>
            <CCSD_T_Energy>-15.829790</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.215448374976" Exp="0.2" /><Basis-term Coeff="0.351884869096" Exp="0.4" /><Basis-term Coeff="0.395141155066" Exp="0.8" /><Basis-term Coeff="0.179458356356" Exp="1.6" /><Basis-term Coeff="-0.0432052834993" Exp="3.2" /><Basis-term Coeff="-0.105221770065" Exp="6.4" /><Basis-term Coeff="0.0197823639914" Exp="12.8" /><Basis-term Coeff="-0.00197386728468" Exp="25.6" /><Basis-term Coeff="0.000387842127399" Exp="51.2" /><Basis-term Coeff="-5.57569955803e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.258551" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.283073445696" Exp="0.2" /><Basis-term Coeff="0.205849797904" Exp="0.4" /><Basis-term Coeff="0.303195415412" Exp="0.8" /><Basis-term Coeff="0.218836382326" Exp="1.6" /><Basis-term Coeff="0.136227390096" Exp="3.2" /><Basis-term Coeff="0.0710086636515" Exp="6.4" /><Basis-term Coeff="0.027416273511" Exp="12.8" /><Basis-term Coeff="0.00161138147606" Exp="25.6" /><Basis-term Coeff="1.51410458608e-05" Exp="51.2" /><Basis-term Coeff="-2.8165242665e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.267865" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.232753" />
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-15.708001</HF-Energy>
            <CCSD_T_Energy>-15.882045</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.215448374976" Exp="0.2" /><Basis-term Coeff="0.351884869096" Exp="0.4" /><Basis-term Coeff="0.395141155066" Exp="0.8" /><Basis-term Coeff="0.179458356356" Exp="1.6" /><Basis-term Coeff="-0.0432052834993" Exp="3.2" /><Basis-term Coeff="-0.105221770065" Exp="6.4" /><Basis-term Coeff="0.0197823639914" Exp="12.8" /><Basis-term Coeff="-0.00197386728468" Exp="25.6" /><Basis-term Coeff="0.000387842127399" Exp="51.2" /><Basis-term Coeff="-5.57569955803e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.686633" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.237997" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.184696" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.600621" />
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                <Basis-term Coeff="1.000000" Exp="0.669340" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.404278" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.423104" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-15.708382</HF-Energy>
            <CCSD_T_Energy>-15.897021</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.215448374976" Exp="0.2" /><Basis-term Coeff="0.351884869096" Exp="0.4" /><Basis-term Coeff="0.395141155066" Exp="0.8" /><Basis-term Coeff="0.179458356356" Exp="1.6" /><Basis-term Coeff="-0.0432052834993" Exp="3.2" /><Basis-term Coeff="-0.105221770065" Exp="6.4" /><Basis-term Coeff="0.0197823639914" Exp="12.8" /><Basis-term Coeff="-0.00197386728468" Exp="25.6" /><Basis-term Coeff="0.000387842127399" Exp="51.2" /><Basis-term Coeff="-5.57569955803e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.224380" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.843157" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.351771" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.283073445696" Exp="0.2" /><Basis-term Coeff="0.205849797904" Exp="0.4" /><Basis-term Coeff="0.303195415412" Exp="0.8" /><Basis-term Coeff="0.218836382326" Exp="1.6" /><Basis-term Coeff="0.136227390096" Exp="3.2" /><Basis-term Coeff="0.0710086636515" Exp="6.4" /><Basis-term Coeff="0.027416273511" Exp="12.8" /><Basis-term Coeff="0.00161138147606" Exp="25.6" /><Basis-term Coeff="1.51410458608e-05" Exp="51.2" /><Basis-term Coeff="-2.8165242665e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.148562" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.452364" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.106737" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.455711" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.344331" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="4.008867" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.876289" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.763115" />
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                <Basis-term Coeff="1.000000" Exp="1.759081" />
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        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-15.708447</HF-Energy>
            <CCSD_T_Energy>-15.901660</CCSD_T_Energy>
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                <Basis-term Coeff="0.215448374976" Exp="0.2" /><Basis-term Coeff="0.351884869096" Exp="0.4" /><Basis-term Coeff="0.395141155066" Exp="0.8" /><Basis-term Coeff="0.179458356356" Exp="1.6" /><Basis-term Coeff="-0.0432052834993" Exp="3.2" /><Basis-term Coeff="-0.105221770065" Exp="6.4" /><Basis-term Coeff="0.0197823639914" Exp="12.8" /><Basis-term Coeff="-0.00197386728468" Exp="25.6" /><Basis-term Coeff="0.000387842127399" Exp="51.2" /><Basis-term Coeff="-5.57569955803e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.160664" />
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                <Basis-term Coeff="1.000000" Exp="0.384526" />
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                <Basis-term Coeff="1.000000" Exp="0.935157" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.937532" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.283073445696" Exp="0.2" /><Basis-term Coeff="0.205849797904" Exp="0.4" /><Basis-term Coeff="0.303195415412" Exp="0.8" /><Basis-term Coeff="0.218836382326" Exp="1.6" /><Basis-term Coeff="0.136227390096" Exp="3.2" /><Basis-term Coeff="0.0710086636515" Exp="6.4" /><Basis-term Coeff="0.027416273511" Exp="12.8" /><Basis-term Coeff="0.00161138147606" Exp="25.6" /><Basis-term Coeff="1.51410458608e-05" Exp="51.2" /><Basis-term Coeff="-2.8165242665e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.130580" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.372674" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.178227" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.589967" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.401152" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.174596" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.823972" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="4.292433" />
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                <Basis-term Coeff="1.000000" Exp="0.708666" />
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                <Basis-term Coeff="1.000000" Exp="2.006788" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.223721" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.207657" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.584495" />
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                <Basis-term Coeff="1.000000" Exp="2.615818" />
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    </Pseudopotential>
    <Pseudopotential symbol="F">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Fluorine</Name>
        <Atomic_number>9</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
        <Effective_core_charge>7</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>7.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>11.39210685</Exp>
            </Local_component>
            <Local_component>
                <Coeff>79.74474797</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>10.74911370</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-49.45159098</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>10.45120693</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>50.25646328</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>11.30345826</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>F(0) 2s2_2p5</Valence-Configuration>
            <pp_energy>-23.93644643</pp_energy>
            <ae_energy>-23.93656293</ae_energy>
            <diff>0.00011650</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(+) 2s2_2p4</Valence-Configuration>
            <pp_energy>-23.30745966</pp_energy>
            <ae_energy>-23.30765463</ae_energy>
            <diff>0.00019497</diff>
            <pp_excitation_energy_eV>17.1167</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>17.1145</ae_excitation_energy_eV>
            <diff_eV>0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(++) 2s2_2p3</Valence-Configuration>
            <pp_energy>-21.96423450</pp_energy>
            <ae_energy>-21.96427921</ae_energy>
            <diff>0.00004471</diff>
            <pp_excitation_energy_eV>53.6700</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>53.6720</ae_excitation_energy_eV>
            <diff_eV>-0.0020</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(0) 2s2_2p4_3s1</Valence-Configuration>
            <pp_energy>-23.47150900</pp_energy>
            <ae_energy>-23.47075672</ae_energy>
            <diff>-0.00075228</diff>
            <pp_excitation_energy_eV>12.6524</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.6760</ae_excitation_energy_eV>
            <diff_eV>-0.0236</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(0) 2s2_2p4_3d1</Valence-Configuration>
            <pp_energy>-23.36320791</pp_energy>
            <ae_energy>-23.36340399</ae_energy>
            <diff>0.00019608</diff>
            <pp_excitation_energy_eV>15.5996</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>15.5974</ae_excitation_energy_eV>
            <diff_eV>0.0022</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(0) 2s2_2p4_4d1</Valence-Configuration>
            <pp_energy>-23.33882203</pp_energy>
            <ae_energy>-23.33901765</ae_energy>
            <diff>0.00019562</diff>
            <pp_excitation_energy_eV>16.2632</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.2611</ae_excitation_energy_eV>
            <diff_eV>0.0022</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(+) 2s2_2p3_3d1</Valence-Configuration>
            <pp_energy>-22.19085086</pp_energy>
            <ae_energy>-22.19093616</ae_energy>
            <diff>0.00008530</diff>
            <pp_excitation_energy_eV>47.5031</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>47.5039</ae_excitation_energy_eV>
            <diff_eV>-0.0008</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(-) 2s2_2p6</Valence-Configuration>
            <pp_energy>-23.98622131</pp_energy>
            <ae_energy>-23.98629276</ae_energy>
            <diff>0.00007145</diff>
            <pp_excitation_energy_eV>-1.3545</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-1.3533</ae_excitation_energy_eV>
            <diff_eV>-0.0012</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(0) 2s2_2p4_3p1</Valence-Configuration>
            <pp_energy>-23.41094854</pp_energy>
            <ae_energy>-23.41089479</ae_energy>
            <diff>-0.00005375</diff>
            <pp_excitation_energy_eV>14.3004</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>14.3051</ae_excitation_energy_eV>
            <diff_eV>-0.0046</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(+) 2s2_2p3_4d1</Valence-Configuration>
            <pp_energy>-22.09166199</pp_energy>
            <ae_energy>-22.09172964</ae_energy>
            <diff>0.00006765</diff>
            <pp_excitation_energy_eV>50.2023</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>50.2036</ae_excitation_energy_eV>
            <diff_eV>-0.0013</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(0) 2s2_2p4_4p1</Valence-Configuration>
            <pp_energy>-23.35579740</pp_energy>
            <ae_energy>-23.35591261</ae_energy>
            <diff>0.00011521</diff>
            <pp_excitation_energy_eV>15.8013</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>15.8013</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>F(0) 2s2_2p3_4d2</Valence-Configuration>
            <pp_energy>-22.14097533</pp_energy>
            <ae_energy>-22.14104733</ae_energy>
            <diff>0.00007200</diff>
            <pp_excitation_energy_eV>48.8603</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>48.8615</ae_excitation_energy_eV>
            <diff_eV>-0.0012</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-23.937019</HF-Energy>
            <CCSD_T_Energy>-24.092506</CCSD_T_Energy>
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                <Basis-term Coeff="0.111335141118" Exp="0.2" /><Basis-term Coeff="0.296922914847" Exp="0.4" /><Basis-term Coeff="0.433868274558" Exp="0.8" /><Basis-term Coeff="0.247327183446" Exp="1.6" /><Basis-term Coeff="0.0643387498928" Exp="3.2" /><Basis-term Coeff="-0.139550374265" Exp="6.4" /><Basis-term Coeff="-0.0061750011472" Exp="12.8" /><Basis-term Coeff="0.00545569193193" Exp="25.6" /><Basis-term Coeff="-0.000771722102786" Exp="51.2" /><Basis-term Coeff="4.86231326599e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="0.18349448295" Exp="0.2" /><Basis-term Coeff="0.200441942465" Exp="0.4" /><Basis-term Coeff="0.304910973543" Exp="0.8" /><Basis-term Coeff="0.243290939636" Exp="1.6" /><Basis-term Coeff="0.182020612965" Exp="3.2" /><Basis-term Coeff="0.0908849181478" Exp="6.4" /><Basis-term Coeff="0.0468478477543" Exp="12.8" /><Basis-term Coeff="0.00559442068299" Exp="25.6" /><Basis-term Coeff="1.15860527291e-05" Exp="51.2" /><Basis-term Coeff="1.82527772738e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.364831" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.722479" />
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-23.938224</HF-Energy>
            <CCSD_T_Energy>-24.163204</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.111335141118" Exp="0.2" /><Basis-term Coeff="0.296922914847" Exp="0.4" /><Basis-term Coeff="0.433868274558" Exp="0.8" /><Basis-term Coeff="0.247327183446" Exp="1.6" /><Basis-term Coeff="0.0643387498928" Exp="3.2" /><Basis-term Coeff="-0.139550374265" Exp="6.4" /><Basis-term Coeff="-0.0061750011472" Exp="12.8" /><Basis-term Coeff="0.00545569193193" Exp="25.6" /><Basis-term Coeff="-0.000771722102786" Exp="51.2" /><Basis-term Coeff="4.86231326599e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="2.289795" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.327712" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.18349448295" Exp="0.2" /><Basis-term Coeff="0.200441942465" Exp="0.4" /><Basis-term Coeff="0.304910973543" Exp="0.8" /><Basis-term Coeff="0.243290939636" Exp="1.6" /><Basis-term Coeff="0.182020612965" Exp="3.2" /><Basis-term Coeff="0.0908849181478" Exp="6.4" /><Basis-term Coeff="0.0468478477543" Exp="12.8" /><Basis-term Coeff="0.00559442068299" Exp="25.6" /><Basis-term Coeff="1.15860527291e-05" Exp="51.2" /><Basis-term Coeff="1.82527772738e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.243660" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.804181" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.900763" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.297425" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.859274" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-23.938443</HF-Energy>
            <CCSD_T_Energy>-24.185741</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.111335141118" Exp="0.2" /><Basis-term Coeff="0.296922914847" Exp="0.4" /><Basis-term Coeff="0.433868274558" Exp="0.8" /><Basis-term Coeff="0.247327183446" Exp="1.6" /><Basis-term Coeff="0.0643387498928" Exp="3.2" /><Basis-term Coeff="-0.139550374265" Exp="6.4" /><Basis-term Coeff="-0.0061750011472" Exp="12.8" /><Basis-term Coeff="0.00545569193193" Exp="25.6" /><Basis-term Coeff="-0.000771722102786" Exp="51.2" /><Basis-term Coeff="4.86231326599e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.294345" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.048012" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.705653" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.18349448295" Exp="0.2" /><Basis-term Coeff="0.200441942465" Exp="0.4" /><Basis-term Coeff="0.304910973543" Exp="0.8" /><Basis-term Coeff="0.243290939636" Exp="1.6" /><Basis-term Coeff="0.182020612965" Exp="3.2" /><Basis-term Coeff="0.0908849181478" Exp="6.4" /><Basis-term Coeff="0.0468478477543" Exp="12.8" /><Basis-term Coeff="0.00559442068299" Exp="25.6" /><Basis-term Coeff="1.15860527291e-05" Exp="51.2" /><Basis-term Coeff="1.82527772738e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.205805" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.647240" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.650688" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.587354" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.724392" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="4.998085" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.178147" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.694285" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.406583" />
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-23.938492</HF-Energy>
            <CCSD_T_Energy>-24.192900</CCSD_T_Energy>
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                <Basis-term Coeff="0.111335141118" Exp="0.2" /><Basis-term Coeff="0.296922914847" Exp="0.4" /><Basis-term Coeff="0.433868274558" Exp="0.8" /><Basis-term Coeff="0.247327183446" Exp="1.6" /><Basis-term Coeff="0.0643387498928" Exp="3.2" /><Basis-term Coeff="-0.139550374265" Exp="6.4" /><Basis-term Coeff="-0.0061750011472" Exp="12.8" /><Basis-term Coeff="0.00545569193193" Exp="25.6" /><Basis-term Coeff="-0.000771722102786" Exp="51.2" /><Basis-term Coeff="4.86231326599e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.191146" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.459697" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.250265" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.542428" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.18349448295" Exp="0.2" /><Basis-term Coeff="0.200441942465" Exp="0.4" /><Basis-term Coeff="0.304910973543" Exp="0.8" /><Basis-term Coeff="0.243290939636" Exp="1.6" /><Basis-term Coeff="0.182020612965" Exp="3.2" /><Basis-term Coeff="0.0908849181478" Exp="6.4" /><Basis-term Coeff="0.0468478477543" Exp="12.8" /><Basis-term Coeff="0.00559442068299" Exp="25.6" /><Basis-term Coeff="1.15860527291e-05" Exp="51.2" /><Basis-term Coeff="1.82527772738e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.170574" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.489019" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.505085" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.018698" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.517711" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.523306" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.901897" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="5.603581" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.981494" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.950321" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="4.297889" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.638933" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="4.619953" />
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            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.963127" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Ne">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Neon</Name>
        <Atomic_number>10</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
        <Effective_core_charge>8</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>8.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>10.74945199</Exp>
            </Local_component>
            <Local_component>
                <Coeff>85.99561593</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>10.19801460</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-56.79004456</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>10.18694048</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>55.11144535</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>12.85042963</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ne(0) 2s2_2p6</Valence-Configuration>
            <pp_energy>-34.70906178</pp_energy>
            <ae_energy>-34.70946473</ae_energy>
            <diff>0.00040295</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ne(+) 2s2_2p5</Valence-Configuration>
            <pp_energy>-33.98062448</pp_energy>
            <ae_energy>-33.98073347</ae_energy>
            <diff>0.00010899</diff>
            <pp_excitation_energy_eV>19.8230</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.8310</ae_excitation_energy_eV>
            <diff_eV>-0.0080</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ne(++) 2s2_2p4</Valence-Configuration>
            <pp_energy>-32.47228399</pp_energy>
            <ae_energy>-32.47263531</ae_energy>
            <diff>0.00035132</diff>
            <pp_excitation_energy_eV>60.8697</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>60.8711</ae_excitation_energy_eV>
            <diff_eV>-0.0014</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ne(0) 2s2_2p5_3s1</Valence-Configuration>
            <pp_energy>-34.15443892</pp_energy>
            <ae_energy>-34.15368619</ae_energy>
            <diff>-0.00075273</diff>
            <pp_excitation_energy_eV>15.0930</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>15.1245</ae_excitation_energy_eV>
            <diff_eV>-0.0314</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ne(0) 2s2_2p5_4s1</Valence-Configuration>
            <pp_energy>-34.04875376</pp_energy>
            <ae_energy>-34.04862835</ae_energy>
            <diff>-0.00012541</diff>
            <pp_excitation_energy_eV>17.9690</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>17.9834</ae_excitation_energy_eV>
            <diff_eV>-0.0144</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ne(0) 2s2_2p5_3p1</Valence-Configuration>
            <pp_energy>-34.08735830</pp_energy>
            <ae_energy>-34.08738023</ae_energy>
            <diff>0.00002193</diff>
            <pp_excitation_energy_eV>16.9185</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.9288</ae_excitation_energy_eV>
            <diff_eV>-0.0104</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ne(0) 2s2_2p5_4p1</Valence-Configuration>
            <pp_energy>-34.03004640</pp_energy>
            <ae_energy>-34.03012566</ae_energy>
            <diff>0.00007926</diff>
            <pp_excitation_energy_eV>18.4781</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.4869</ae_excitation_energy_eV>
            <diff_eV>-0.0088</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-34.709059</HF-Energy>
            <CCSD_T_Energy>-34.900305</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="9">
                <Basis-term Coeff="0.057514" Exp="0.205835" /><Basis-term Coeff="0.215776" Exp="0.391384" /><Basis-term Coeff="0.374799" Exp="0.744196" /><Basis-term Coeff="0.326313" Exp="1.415048" /><Basis-term Coeff="0.166383" Exp="2.690638" /><Basis-term Coeff="-0.039149" Exp="5.116103" /><Basis-term Coeff="-0.085909" Exp="9.727994" /><Basis-term Coeff="0.006816" Exp="18.497256" /><Basis-term Coeff="0.000206" Exp="35.171534" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.455383" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.115276692095" Exp="0.2" /><Basis-term Coeff="0.184594519307" Exp="0.4" /><Basis-term Coeff="0.285869399274" Exp="0.8" /><Basis-term Coeff="0.264234145178" Exp="1.6" /><Basis-term Coeff="0.21268739129" Exp="3.2" /><Basis-term Coeff="0.120148475916" Exp="6.4" /><Basis-term Coeff="0.0697446530375" Exp="12.8" /><Basis-term Coeff="0.0093193662548" Exp="25.6" /><Basis-term Coeff="-2.96437120131e-05" Exp="51.2" /><Basis-term Coeff="2.85981745002e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.472224" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.371533" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-34.709059</HF-Energy>
            <CCSD_T_Energy>-34.976232</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="9">
                <Basis-term Coeff="0.057514" Exp="0.205835" /><Basis-term Coeff="0.215776" Exp="0.391384" /><Basis-term Coeff="0.374799" Exp="0.744196" /><Basis-term Coeff="0.326313" Exp="1.415048" /><Basis-term Coeff="0.166383" Exp="2.690638" /><Basis-term Coeff="-0.039149" Exp="5.116103" /><Basis-term Coeff="-0.085909" Exp="9.727994" /><Basis-term Coeff="0.006816" Exp="18.497256" /><Basis-term Coeff="0.000206" Exp="35.171534" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.317767" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.534557" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.115276692095" Exp="0.2" /><Basis-term Coeff="0.184594519307" Exp="0.4" /><Basis-term Coeff="0.285869399274" Exp="0.8" /><Basis-term Coeff="0.264234145178" Exp="1.6" /><Basis-term Coeff="0.21268739129" Exp="3.2" /><Basis-term Coeff="0.120148475916" Exp="6.4" /><Basis-term Coeff="0.0697446530375" Exp="12.8" /><Basis-term Coeff="0.0093193662548" Exp="25.6" /><Basis-term Coeff="-2.96437120131e-05" Exp="51.2" /><Basis-term Coeff="2.85981745002e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.294665" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.962126" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.134063" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="4.161437" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.556751" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-34.709059</HF-Energy>
            <CCSD_T_Energy>-35.017566</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="9">
                <Basis-term Coeff="0.057514" Exp="0.205835" /><Basis-term Coeff="0.215776" Exp="0.391384" /><Basis-term Coeff="0.374799" Exp="0.744196" /><Basis-term Coeff="0.326313" Exp="1.415048" /><Basis-term Coeff="0.166383" Exp="2.690638" /><Basis-term Coeff="-0.039149" Exp="5.116103" /><Basis-term Coeff="-0.085909" Exp="9.727994" /><Basis-term Coeff="0.006816" Exp="18.497256" /><Basis-term Coeff="0.000206" Exp="35.171534" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.399186" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.658402" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.261159" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.115276692095" Exp="0.2" /><Basis-term Coeff="0.184594519307" Exp="0.4" /><Basis-term Coeff="0.285869399274" Exp="0.8" /><Basis-term Coeff="0.264234145178" Exp="1.6" /><Basis-term Coeff="0.21268739129" Exp="3.2" /><Basis-term Coeff="0.120148475916" Exp="6.4" /><Basis-term Coeff="0.0697446530375" Exp="12.8" /><Basis-term Coeff="0.0093193662548" Exp="25.6" /><Basis-term Coeff="-2.96437120131e-05" Exp="51.2" /><Basis-term Coeff="2.85981745002e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.245215" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.757342" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.938376" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.738131" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.188751" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="6.170224" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.589986" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="4.849402" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.228793" />
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-34.709059</HF-Energy>
            <CCSD_T_Energy>-35.027534</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="9">
                <Basis-term Coeff="0.057514" Exp="0.205835" /><Basis-term Coeff="0.215776" Exp="0.391384" /><Basis-term Coeff="0.374799" Exp="0.744196" /><Basis-term Coeff="0.326313" Exp="1.415048" /><Basis-term Coeff="0.166383" Exp="2.690638" /><Basis-term Coeff="-0.039149" Exp="5.116103" /><Basis-term Coeff="-0.085909" Exp="9.727994" /><Basis-term Coeff="0.006816" Exp="18.497256" /><Basis-term Coeff="0.000206" Exp="35.171534" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.318678" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.830178" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.591904" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.744999" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.115276692095" Exp="0.2" /><Basis-term Coeff="0.184594519307" Exp="0.4" /><Basis-term Coeff="0.285869399274" Exp="0.8" /><Basis-term Coeff="0.264234145178" Exp="1.6" /><Basis-term Coeff="0.21268739129" Exp="3.2" /><Basis-term Coeff="0.120148475916" Exp="6.4" /><Basis-term Coeff="0.0697446530375" Exp="12.8" /><Basis-term Coeff="0.0093193662548" Exp="25.6" /><Basis-term Coeff="-2.96437120131e-05" Exp="51.2" /><Basis-term Coeff="2.85981745002e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.218226" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.636921" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.888191" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.020108" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.654924" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.931502" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="5.027566" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="6.989700" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.314297" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="4.065928" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="5.587487" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.070925" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="6.073107" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.743118" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Na">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Sodium</Name>
        <Atomic_number>11</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>1</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>5.35838717</Exp>
            </Local_component>
            <Local_component>
                <Coeff>5.35838717</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.67918975</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-2.07764789</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.60507673</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>10.69640234</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.32389367</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>10.11238853</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.14052020</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Na(0) 3s1</Valence-Configuration>
            <pp_energy>-0.18214394</pp_energy>
            <ae_energy>-0.18216089</ae_energy>
            <diff>0.00001695</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 3p1</Valence-Configuration>
            <pp_energy>-0.10946887</pp_energy>
            <ae_energy>-0.10944886</ae_energy>
            <diff>-0.00002001</diff>
            <pp_excitation_energy_eV>1.9777</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.9787</ae_excitation_energy_eV>
            <diff_eV>-0.0010</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 3d1</Valence-Configuration>
            <pp_energy>-0.05557379</pp_energy>
            <ae_energy>-0.05566681</ae_energy>
            <diff>0.00009302</diff>
            <pp_excitation_energy_eV>3.4444</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.4423</ae_excitation_energy_eV>
            <diff_eV>0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 4s1</Valence-Configuration>
            <pp_energy>-0.07022304</pp_energy>
            <ae_energy>-0.07016453</ae_energy>
            <diff>-0.00005851</diff>
            <pp_excitation_energy_eV>3.0457</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.0478</ae_excitation_energy_eV>
            <diff_eV>-0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 4p1</Valence-Configuration>
            <pp_energy>-0.05027656</pp_energy>
            <ae_energy>-0.05032317</ae_energy>
            <diff>0.00004661</diff>
            <pp_excitation_energy_eV>3.5885</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.5877</ae_excitation_energy_eV>
            <diff_eV>0.0008</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 4d1</Valence-Configuration>
            <pp_energy>-0.03126079</pp_energy>
            <ae_energy>-0.03131531</ae_energy>
            <diff>0.00005452</diff>
            <pp_excitation_energy_eV>4.1060</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.1050</ae_excitation_energy_eV>
            <diff_eV>0.0010</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 5s1</Valence-Configuration>
            <pp_energy>-0.03708731</pp_energy>
            <ae_energy>-0.03705939</ae_energy>
            <diff>-0.00002792</diff>
            <pp_excitation_energy_eV>3.9474</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.9487</ae_excitation_energy_eV>
            <diff_eV>-0.0012</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 5p1</Valence-Configuration>
            <pp_energy>-0.02890297</pp_energy>
            <ae_energy>-0.02893236</ae_energy>
            <diff>0.00002939</diff>
            <pp_excitation_energy_eV>4.1702</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.1698</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 6s1</Valence-Configuration>
            <pp_energy>-0.02289518</pp_energy>
            <ae_energy>-0.02288060</ae_energy>
            <diff>-0.00001458</diff>
            <pp_excitation_energy_eV>4.3337</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.3345</ae_excitation_energy_eV>
            <diff_eV>-0.0009</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.18200478</HF-Energy>
            <CCSD_T_Energy>-0.18200478</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.9061712542" Exp="0.2" /><Basis-term Coeff="-2.64020207898" Exp="0.4" /><Basis-term Coeff="1.84243230026" Exp="0.8" /><Basis-term Coeff="-1.04636768084" Exp="1.6" /><Basis-term Coeff="0.507296462753" Exp="3.2" /><Basis-term Coeff="-0.216591440116" Exp="6.4" /><Basis-term Coeff="0.0821531817253" Exp="12.8" /><Basis-term Coeff="-0.026214801676" Exp="25.6" /><Basis-term Coeff="0.00614625487309" Exp="51.2" /><Basis-term Coeff="-0.000758709217274" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.69957356977" Exp="0.2" /><Basis-term Coeff="-1.79178313292" Exp="0.4" /><Basis-term Coeff="0.930064149063" Exp="0.8" /><Basis-term Coeff="-0.518986781452" Exp="1.6" /><Basis-term Coeff="0.258272690437" Exp="3.2" /><Basis-term Coeff="-0.108560545376" Exp="6.4" /><Basis-term Coeff="0.0408085937207" Exp="12.8" /><Basis-term Coeff="-0.0129591324916" Exp="25.6" /><Basis-term Coeff="0.0030306278242" Exp="51.2" /><Basis-term Coeff="-0.000373609415543" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.00194386675" Exp="0.2" /><Basis-term Coeff="-0.889337588512" Exp="0.4" /><Basis-term Coeff="0.41439005438" Exp="0.8" /><Basis-term Coeff="-0.167551378169" Exp="1.6" /><Basis-term Coeff="0.0576039763953" Exp="3.2" /><Basis-term Coeff="-0.0174060978271" Exp="6.4" /><Basis-term Coeff="0.00466859640843" Exp="12.8" /><Basis-term Coeff="-0.00105333541255" Exp="25.6" /><Basis-term Coeff="0.000174619787524" Exp="51.2" /><Basis-term Coeff="-1.5241567455e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.023070" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.18213713</HF-Energy>
            <CCSD_T_Energy>-0.18213713</CCSD_T_Energy>
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                <Basis-term Coeff="1.9061712542" Exp="0.2" /><Basis-term Coeff="-2.64020207898" Exp="0.4" /><Basis-term Coeff="1.84243230026" Exp="0.8" /><Basis-term Coeff="-1.04636768084" Exp="1.6" /><Basis-term Coeff="0.507296462753" Exp="3.2" /><Basis-term Coeff="-0.216591440116" Exp="6.4" /><Basis-term Coeff="0.0821531817253" Exp="12.8" /><Basis-term Coeff="-0.026214801676" Exp="25.6" /><Basis-term Coeff="0.00614625487309" Exp="51.2" /><Basis-term Coeff="-0.000758709217274" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.69957356977" Exp="0.2" /><Basis-term Coeff="-1.79178313292" Exp="0.4" /><Basis-term Coeff="0.930064149063" Exp="0.8" /><Basis-term Coeff="-0.518986781452" Exp="1.6" /><Basis-term Coeff="0.258272690437" Exp="3.2" /><Basis-term Coeff="-0.108560545376" Exp="6.4" /><Basis-term Coeff="0.0408085937207" Exp="12.8" /><Basis-term Coeff="-0.0129591324916" Exp="25.6" /><Basis-term Coeff="0.0030306278242" Exp="51.2" /><Basis-term Coeff="-0.000373609415543" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.00194386675" Exp="0.2" /><Basis-term Coeff="-0.889337588512" Exp="0.4" /><Basis-term Coeff="0.41439005438" Exp="0.8" /><Basis-term Coeff="-0.167551378169" Exp="1.6" /><Basis-term Coeff="0.0576039763953" Exp="3.2" /><Basis-term Coeff="-0.0174060978271" Exp="6.4" /><Basis-term Coeff="0.00466859640843" Exp="12.8" /><Basis-term Coeff="-0.00105333541255" Exp="25.6" /><Basis-term Coeff="0.000174619787524" Exp="51.2" /><Basis-term Coeff="-1.5241567455e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.18122177174" Exp="0.2" /><Basis-term Coeff="-0.589463421643" Exp="0.4" /><Basis-term Coeff="0.0855887126175" Exp="0.8" /><Basis-term Coeff="-0.0328319948812" Exp="1.6" /><Basis-term Coeff="0.0151015903776" Exp="3.2" /><Basis-term Coeff="-0.00463480407781" Exp="6.4" /><Basis-term Coeff="0.0012419636626" Exp="12.8" /><Basis-term Coeff="-0.000279630740928" Exp="25.6" /><Basis-term Coeff="4.62898022349e-05" Exp="51.2" /><Basis-term Coeff="-4.03698705096e-06" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.097300" />
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        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-0.18214347</HF-Energy>
            <CCSD_T_Energy>-0.18214347</CCSD_T_Energy>
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                <Basis-term Coeff="1.9061712542" Exp="0.2" /><Basis-term Coeff="-2.64020207898" Exp="0.4" /><Basis-term Coeff="1.84243230026" Exp="0.8" /><Basis-term Coeff="-1.04636768084" Exp="1.6" /><Basis-term Coeff="0.507296462753" Exp="3.2" /><Basis-term Coeff="-0.216591440116" Exp="6.4" /><Basis-term Coeff="0.0821531817253" Exp="12.8" /><Basis-term Coeff="-0.026214801676" Exp="25.6" /><Basis-term Coeff="0.00614625487309" Exp="51.2" /><Basis-term Coeff="-0.000758709217274" Exp="102.4" /></Contraction>
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        <Basis-set name="v5z">
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-0.192544455973" Exp="0.2" /><Basis-term Coeff="1.37833194221" Exp="0.4" /><Basis-term Coeff="-1.00816587516" Exp="0.8" /><Basis-term Coeff="0.356137069677" Exp="1.6" /><Basis-term Coeff="-0.111284391595" Exp="3.2" /><Basis-term Coeff="0.0328639629918" Exp="6.4" /><Basis-term Coeff="-0.00873086234616" Exp="12.8" /><Basis-term Coeff="0.00196096455705" Exp="25.6" /><Basis-term Coeff="-0.000324351273471" Exp="51.2" /><Basis-term Coeff="2.82782493069e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-0.627147321367" Exp="0.2" /><Basis-term Coeff="1.23465707466" Exp="0.4" /><Basis-term Coeff="-0.487393892393" Exp="0.8" /><Basis-term Coeff="0.0637957694958" Exp="1.6" /><Basis-term Coeff="-0.0418592323232" Exp="3.2" /><Basis-term Coeff="0.0133930213742" Exp="6.4" /><Basis-term Coeff="-0.00364900059053" Exp="12.8" /><Basis-term Coeff="0.000828111766992" Exp="25.6" /><Basis-term Coeff="-0.00013763058111" Exp="51.2" /><Basis-term Coeff="1.20273250041e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.153800" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.086500" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.048700" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.191200" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.103600" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.172200" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Mg">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Magnesium</Name>
        <Atomic_number>12</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>2</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>2.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.48537898</Exp>
            </Local_component>
            <Local_component>
                <Coeff>8.97075796</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>2.24268949</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-7.72153408</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.59710474</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>15.07848048</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.57188656</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>12.37888383</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.42757357</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s2</Valence-Configuration>
            <pp_energy>-0.78473668</pp_energy>
            <ae_energy>-0.78492232</ae_energy>
            <diff>0.00018564</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3p2</Valence-Configuration>
            <pp_energy>-0.54033947</pp_energy>
            <ae_energy>-0.54006283</ae_energy>
            <diff>-0.00027664</diff>
            <pp_excitation_energy_eV>6.6508</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6634</ae_excitation_energy_eV>
            <diff_eV>-0.0126</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3d2</Valence-Configuration>
            <pp_energy>-0.29724496</pp_energy>
            <ae_energy>-0.29721093</ae_energy>
            <diff>-0.00003403</diff>
            <pp_excitation_energy_eV>13.2662</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.2721</ae_excitation_energy_eV>
            <diff_eV>-0.0060</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 4s2</Valence-Configuration>
            <pp_energy>-0.33464138</pp_energy>
            <ae_energy>-0.33432613</ae_energy>
            <diff>-0.00031525</diff>
            <pp_excitation_energy_eV>12.2485</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.2621</ae_excitation_energy_eV>
            <diff_eV>-0.0136</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 4p2</Valence-Configuration>
            <pp_energy>-0.26266545</pp_energy>
            <ae_energy>-0.26329690</ae_energy>
            <diff>0.00063145</diff>
            <pp_excitation_energy_eV>14.2072</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>14.1950</ae_excitation_energy_eV>
            <diff_eV>0.0121</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(+) 3s1</Valence-Configuration>
            <pp_energy>-0.54165686</pp_energy>
            <ae_energy>-0.54176142</ae_energy>
            <diff>0.00010456</diff>
            <pp_excitation_energy_eV>6.6150</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6172</ae_excitation_energy_eV>
            <diff_eV>-0.0022</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(+) 3p1</Valence-Configuration>
            <pp_energy>-0.38350769</pp_energy>
            <ae_energy>-0.38388900</ae_energy>
            <diff>0.00038131</diff>
            <pp_excitation_energy_eV>10.9187</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.9134</ae_excitation_energy_eV>
            <diff_eV>0.0053</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(+) 4s1</Valence-Configuration>
            <pp_energy>-0.23197614</pp_energy>
            <ae_energy>-0.23173662</ae_energy>
            <diff>-0.00023952</diff>
            <pp_excitation_energy_eV>15.0423</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>15.0539</ae_excitation_energy_eV>
            <diff_eV>-0.0116</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s1_3p1</Valence-Configuration>
            <pp_energy>-0.69210164</pp_energy>
            <ae_energy>-0.69150132</ae_energy>
            <diff>-0.00060032</diff>
            <pp_excitation_energy_eV>2.5209</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.5423</ae_excitation_energy_eV>
            <diff_eV>-0.0214</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s1_3d1</Valence-Configuration>
            <pp_energy>-0.59898754</pp_energy>
            <ae_energy>-0.59908719</ae_energy>
            <diff>0.00009965</diff>
            <pp_excitation_energy_eV>5.0548</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.0571</ae_excitation_energy_eV>
            <diff_eV>-0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s1_4f1</Valence-Configuration>
            <pp_energy>-0.57292336</pp_energy>
            <ae_energy>-0.57302848</ae_energy>
            <diff>0.00010512</diff>
            <pp_excitation_energy_eV>5.7641</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.7663</ae_excitation_energy_eV>
            <diff_eV>-0.0022</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s1_4p1</Valence-Configuration>
            <pp_energy>-0.60013322</pp_energy>
            <ae_energy>-0.60015812</ae_energy>
            <diff>0.00002490</diff>
            <pp_excitation_energy_eV>5.0236</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.0280</ae_excitation_energy_eV>
            <diff_eV>-0.0044</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s1_4d1</Valence-Configuration>
            <pp_energy>-0.57383651</pp_energy>
            <ae_energy>-0.57393849</ae_energy>
            <diff>0.00010198</diff>
            <pp_excitation_energy_eV>5.7392</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.7415</ae_excitation_energy_eV>
            <diff_eV>-0.0023</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.78443120</HF-Energy>
            <CCSD_T_Energy>-0.81826500</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.3159882815" Exp="0.2" /><Basis-term Coeff="-2.52410371177" Exp="0.4" /><Basis-term Coeff="1.50563604151" Exp="0.8" /><Basis-term Coeff="-0.915242968619" Exp="1.6" /><Basis-term Coeff="0.453449899505" Exp="3.2" /><Basis-term Coeff="-0.193178517734" Exp="6.4" /><Basis-term Coeff="0.0731556999158" Exp="12.8" /><Basis-term Coeff="-0.0233224554996" Exp="25.6" /><Basis-term Coeff="0.00546542819464" Exp="51.2" /><Basis-term Coeff="-0.000674490330501" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.83318994606" Exp="0.2" /><Basis-term Coeff="3.21038071132" Exp="0.4" /><Basis-term Coeff="-2.90240550669" Exp="0.8" /><Basis-term Coeff="1.36055118159" Exp="1.6" /><Basis-term Coeff="-0.590985184102" Exp="3.2" /><Basis-term Coeff="0.24971176172" Exp="6.4" /><Basis-term Coeff="-0.0943632812594" Exp="12.8" /><Basis-term Coeff="0.0300615529775" Exp="25.6" /><Basis-term Coeff="-0.00704259800752" Exp="51.2" /><Basis-term Coeff="0.000869014068693" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.36580784817" Exp="0.2" /><Basis-term Coeff="-0.747588045815" Exp="0.4" /><Basis-term Coeff="0.288463080976" Exp="0.8" /><Basis-term Coeff="-0.145019133823" Exp="1.6" /><Basis-term Coeff="0.0458870953029" Exp="3.2" /><Basis-term Coeff="-0.0136505647218" Exp="6.4" /><Basis-term Coeff="0.00363933865182" Exp="12.8" /><Basis-term Coeff="-0.000818841166949" Exp="25.6" /><Basis-term Coeff="0.000135560904676" Exp="51.2" /><Basis-term Coeff="-1.1824184097e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.039990" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.78451338</HF-Energy>
            <CCSD_T_Energy>-0.81918625</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.3159882815" Exp="0.2" /><Basis-term Coeff="-2.52410371177" Exp="0.4" /><Basis-term Coeff="1.50563604151" Exp="0.8" /><Basis-term Coeff="-0.915242968619" Exp="1.6" /><Basis-term Coeff="0.453449899505" Exp="3.2" /><Basis-term Coeff="-0.193178517734" Exp="6.4" /><Basis-term Coeff="0.0731556999158" Exp="12.8" /><Basis-term Coeff="-0.0233224554996" Exp="25.6" /><Basis-term Coeff="0.00546542819464" Exp="51.2" /><Basis-term Coeff="-0.000674490330501" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.83318994606" Exp="0.2" /><Basis-term Coeff="3.21038071132" Exp="0.4" /><Basis-term Coeff="-2.90240550669" Exp="0.8" /><Basis-term Coeff="1.36055118159" Exp="1.6" /><Basis-term Coeff="-0.590985184102" Exp="3.2" /><Basis-term Coeff="0.24971176172" Exp="6.4" /><Basis-term Coeff="-0.0943632812594" Exp="12.8" /><Basis-term Coeff="0.0300615529775" Exp="25.6" /><Basis-term Coeff="-0.00704259800752" Exp="51.2" /><Basis-term Coeff="0.000869014068693" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.61531743737" Exp="0.2" /><Basis-term Coeff="5.07074848719" Exp="0.4" /><Basis-term Coeff="-2.98572244063" Exp="0.8" /><Basis-term Coeff="0.938698074084" Exp="1.6" /><Basis-term Coeff="-0.384806388563" Exp="3.2" /><Basis-term Coeff="0.152802678224" Exp="6.4" /><Basis-term Coeff="-0.0558649164538" Exp="12.8" /><Basis-term Coeff="0.0174909397193" Exp="25.6" /><Basis-term Coeff="-0.00406066003999" Exp="51.2" /><Basis-term Coeff="0.000498699200412" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.36580784817" Exp="0.2" /><Basis-term Coeff="-0.747588045815" Exp="0.4" /><Basis-term Coeff="0.288463080976" Exp="0.8" /><Basis-term Coeff="-0.145019133823" Exp="1.6" /><Basis-term Coeff="0.0458870953029" Exp="3.2" /><Basis-term Coeff="-0.0136505647218" Exp="6.4" /><Basis-term Coeff="0.00363933865182" Exp="12.8" /><Basis-term Coeff="-0.000818841166949" Exp="25.6" /><Basis-term Coeff="0.000135560904676" Exp="51.2" /><Basis-term Coeff="-1.1824184097e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-0.631240270507" Exp="0.2" /><Basis-term Coeff="1.96482840447" Exp="0.4" /><Basis-term Coeff="-1.06855704826" Exp="0.8" /><Basis-term Coeff="0.298600232808" Exp="1.6" /><Basis-term Coeff="-0.10397457293" Exp="3.2" /><Basis-term Coeff="0.0310671457687" Exp="6.4" /><Basis-term Coeff="-0.00827716812406" Exp="12.8" /><Basis-term Coeff="0.00186083423565" Exp="25.6" /><Basis-term Coeff="-0.000307906130526" Exp="51.2" /><Basis-term Coeff="2.68490412647e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.039990" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.187000" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-0.78451802</HF-Energy>
            <CCSD_T_Energy>-0.81922541</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.3159882815" Exp="0.2" /><Basis-term Coeff="-2.52410371177" Exp="0.4" /><Basis-term Coeff="1.50563604151" Exp="0.8" /><Basis-term Coeff="-0.915242968619" Exp="1.6" /><Basis-term Coeff="0.453449899505" Exp="3.2" /><Basis-term Coeff="-0.193178517734" Exp="6.4" /><Basis-term Coeff="0.0731556999158" Exp="12.8" /><Basis-term Coeff="-0.0233224554996" Exp="25.6" /><Basis-term Coeff="0.00546542819464" Exp="51.2" /><Basis-term Coeff="-0.000674490330501" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.83318994606" Exp="0.2" /><Basis-term Coeff="3.21038071132" Exp="0.4" /><Basis-term Coeff="-2.90240550669" Exp="0.8" /><Basis-term Coeff="1.36055118159" Exp="1.6" /><Basis-term Coeff="-0.590985184102" Exp="3.2" /><Basis-term Coeff="0.24971176172" Exp="6.4" /><Basis-term Coeff="-0.0943632812594" Exp="12.8" /><Basis-term Coeff="0.0300615529775" Exp="25.6" /><Basis-term Coeff="-0.00704259800752" Exp="51.2" /><Basis-term Coeff="0.000869014068693" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.61531743737" Exp="0.2" /><Basis-term Coeff="5.07074848719" Exp="0.4" /><Basis-term Coeff="-2.98572244063" Exp="0.8" /><Basis-term Coeff="0.938698074084" Exp="1.6" /><Basis-term Coeff="-0.384806388563" Exp="3.2" /><Basis-term Coeff="0.152802678224" Exp="6.4" /><Basis-term Coeff="-0.0558649164538" Exp="12.8" /><Basis-term Coeff="0.0174909397193" Exp="25.6" /><Basis-term Coeff="-0.00406066003999" Exp="51.2" /><Basis-term Coeff="0.000498699200412" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.16615407745" Exp="0.2" /><Basis-term Coeff="-4.8090948304" Exp="0.4" /><Basis-term Coeff="7.01886680176" Exp="0.8" /><Basis-term Coeff="-3.64769635765" Exp="1.6" /><Basis-term Coeff="0.828738483542" Exp="3.2" /><Basis-term Coeff="-0.32147139553" Exp="6.4" /><Basis-term Coeff="0.117358034897" Exp="12.8" /><Basis-term Coeff="-0.03678301801" Exp="25.6" /><Basis-term Coeff="0.00854767542448" Exp="51.2" /><Basis-term Coeff="-0.00105039071479" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.36580784817" Exp="0.2" /><Basis-term Coeff="-0.747588045815" Exp="0.4" /><Basis-term Coeff="0.288463080976" Exp="0.8" /><Basis-term Coeff="-0.145019133823" Exp="1.6" /><Basis-term Coeff="0.0458870953029" Exp="3.2" /><Basis-term Coeff="-0.0136505647218" Exp="6.4" /><Basis-term Coeff="0.00363933865182" Exp="12.8" /><Basis-term Coeff="-0.000818841166949" Exp="25.6" /><Basis-term Coeff="0.000135560904676" Exp="51.2" /><Basis-term Coeff="-1.1824184097e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="-0.631240270507" Exp="0.2" /><Basis-term Coeff="1.96482840447" Exp="0.4" /><Basis-term Coeff="-1.06855704826" Exp="0.8" /><Basis-term Coeff="0.298600232808" Exp="1.6" /><Basis-term Coeff="-0.10397457293" Exp="3.2" /><Basis-term Coeff="0.0310671457687" Exp="6.4" /><Basis-term Coeff="-0.00827716812406" Exp="12.8" /><Basis-term Coeff="0.00186083423565" Exp="25.6" /><Basis-term Coeff="-0.000307906130526" Exp="51.2" /><Basis-term Coeff="2.68490412647e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="-1.56794891868" Exp="0.2" /><Basis-term Coeff="1.79834442456" Exp="0.4" /><Basis-term Coeff="0.199625039347" Exp="0.8" /><Basis-term Coeff="-0.449552775975" Exp="1.6" /><Basis-term Coeff="0.0947332794016" Exp="3.2" /><Basis-term Coeff="-0.0252988688605" Exp="6.4" /><Basis-term Coeff="0.00645652055274" Exp="12.8" /><Basis-term Coeff="-0.00142358574562" Exp="25.6" /><Basis-term Coeff="0.000233344362555" Exp="51.2" /><Basis-term Coeff="-2.02512489748e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.039990" />
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                <Basis-term Coeff="1.000000" Exp="0.136700" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.063600" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.139700" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Al">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Aluminum</Name>
        <Atomic_number>13</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>3</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>3.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>3.07301275</Exp>
            </Local_component>
            <Local_component>
                <Coeff>9.21903825</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>9.97055633</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-9.65888637</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.64134660</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>17.16680112</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.87284747</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>14.22120694</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.79397208</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s2_3p1</Valence-Configuration>
            <pp_energy>-1.87877345</pp_energy>
            <ae_energy>-1.87882689</ae_energy>
            <diff>0.00005344</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s2_4d1</Valence-Configuration>
            <pp_energy>-1.70950121</pp_energy>
            <ae_energy>-1.70964783</ae_energy>
            <diff>0.00014662</diff>
            <pp_excitation_energy_eV>4.6064</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.6039</ae_excitation_energy_eV>
            <diff_eV>0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(-) 3s2_3p2</Valence-Configuration>
            <pp_energy>-1.86943701</pp_energy>
            <ae_energy>-1.86918711</ae_energy>
            <diff>-0.00024990</diff>
            <pp_excitation_energy_eV>0.2541</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.2623</ae_excitation_energy_eV>
            <diff_eV>-0.0083</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s2_3d1</Valence-Configuration>
            <pp_energy>-1.73487436</pp_energy>
            <ae_energy>-1.73503450</ae_energy>
            <diff>0.00016014</diff>
            <pp_excitation_energy_eV>3.9159</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.9130</ae_excitation_energy_eV>
            <diff_eV>0.0029</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s2_4s1</Valence-Configuration>
            <pp_energy>-1.77430923</pp_energy>
            <ae_energy>-1.77420380</ae_energy>
            <diff>-0.00010543</diff>
            <pp_excitation_energy_eV>2.8428</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.8471</ae_excitation_energy_eV>
            <diff_eV>-0.0043</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s1_3p2</Valence-Configuration>
            <pp_energy>-1.70898693</pp_energy>
            <ae_energy>-1.70897031</ae_energy>
            <diff>-0.00001662</diff>
            <pp_excitation_energy_eV>4.6204</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.6223</ae_excitation_energy_eV>
            <diff_eV>-0.0019</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(+) 3s2</Valence-Configuration>
            <pp_energy>-1.67696892</pp_energy>
            <ae_energy>-1.67709807</ae_energy>
            <diff>0.00012915</diff>
            <pp_excitation_energy_eV>5.4917</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.4897</ae_excitation_energy_eV>
            <diff_eV>0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(+) 3s1_3d1</Valence-Configuration>
            <pp_energy>-1.27230884</pp_energy>
            <ae_energy>-1.27163861</ae_energy>
            <diff>-0.00067023</diff>
            <pp_excitation_energy_eV>16.5038</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.5235</ae_excitation_energy_eV>
            <diff_eV>-0.0197</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(+) 3s1_3p1</Valence-Configuration>
            <pp_energy>-1.50618869</pp_energy>
            <ae_energy>-1.50636681</ae_energy>
            <diff>0.00017812</diff>
            <pp_excitation_energy_eV>10.1392</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.1358</ae_excitation_energy_eV>
            <diff_eV>0.0034</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(++) 3d1</Valence-Configuration>
            <pp_energy>-0.51201829</pp_energy>
            <ae_energy>-0.51205612</ae_energy>
            <diff>0.00003783</diff>
            <pp_excitation_energy_eV>37.1936</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>37.1941</ae_excitation_energy_eV>
            <diff_eV>-0.0004</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(+) 3d2</Valence-Configuration>
            <pp_energy>-0.78132125</pp_energy>
            <ae_energy>-0.78146074</ae_energy>
            <diff>0.00013949</diff>
            <pp_excitation_energy_eV>29.8651</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>29.8627</ae_excitation_energy_eV>
            <diff_eV>0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s2_5d1</Valence-Configuration>
            <pp_energy>-1.69768525</pp_energy>
            <ae_energy>-1.69782420</ae_energy>
            <diff>0.00013895</diff>
            <pp_excitation_energy_eV>4.9280</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.9256</ae_excitation_energy_eV>
            <diff_eV>0.0023</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-1.878786</HF-Energy>
            <CCSD_T_Energy>-1.929382</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.94221286657" Exp="0.2" /><Basis-term Coeff="-1.59678480358" Exp="0.4" /><Basis-term Coeff="0.927649058878" Exp="0.8" /><Basis-term Coeff="-0.699572480361" Exp="1.6" /><Basis-term Coeff="0.337717022548" Exp="3.2" /><Basis-term Coeff="-0.138941828068" Exp="6.4" /><Basis-term Coeff="0.0515607692892" Exp="12.8" /><Basis-term Coeff="-0.0162192240164" Exp="25.6" /><Basis-term Coeff="0.00378295648592" Exp="51.2" /><Basis-term Coeff="-0.000466009315" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.044024" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.24194555803" Exp="0.2" /><Basis-term Coeff="-0.656577060324" Exp="0.4" /><Basis-term Coeff="0.341041689477" Exp="0.8" /><Basis-term Coeff="-0.17334381691" Exp="1.6" /><Basis-term Coeff="0.0551399454687" Exp="3.2" /><Basis-term Coeff="-0.01624937851" Exp="6.4" /><Basis-term Coeff="0.0041978980925" Exp="12.8" /><Basis-term Coeff="-0.000938793173263" Exp="25.6" /><Basis-term Coeff="0.000155032585265" Exp="51.2" /><Basis-term Coeff="-1.35067513845e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.206631" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.193079" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-1.878829</HF-Energy>
            <CCSD_T_Energy>-1.936503</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.94221286657" Exp="0.2" /><Basis-term Coeff="-1.59678480358" Exp="0.4" /><Basis-term Coeff="0.927649058878" Exp="0.8" /><Basis-term Coeff="-0.699572480361" Exp="1.6" /><Basis-term Coeff="0.337717022548" Exp="3.2" /><Basis-term Coeff="-0.138941828068" Exp="6.4" /><Basis-term Coeff="0.0515607692892" Exp="12.8" /><Basis-term Coeff="-0.0162192240164" Exp="25.6" /><Basis-term Coeff="0.00378295648592" Exp="51.2" /><Basis-term Coeff="-0.000466009315" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.064303" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.371009" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.24194555803" Exp="0.2" /><Basis-term Coeff="-0.656577060324" Exp="0.4" /><Basis-term Coeff="0.341041689477" Exp="0.8" /><Basis-term Coeff="-0.17334381691" Exp="1.6" /><Basis-term Coeff="0.0551399454687" Exp="3.2" /><Basis-term Coeff="-0.01624937851" Exp="6.4" /><Basis-term Coeff="0.0041978980925" Exp="12.8" /><Basis-term Coeff="-0.000938793173263" Exp="25.6" /><Basis-term Coeff="0.000155032585265" Exp="51.2" /><Basis-term Coeff="-1.35067513845e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.035607" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.090801" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.115540" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.359082" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.254838" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-1.878847</HF-Energy>
            <CCSD_T_Energy>-1.937937</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.94221286657" Exp="0.2" /><Basis-term Coeff="-1.59678480358" Exp="0.4" /><Basis-term Coeff="0.927649058878" Exp="0.8" /><Basis-term Coeff="-0.699572480361" Exp="1.6" /><Basis-term Coeff="0.337717022548" Exp="3.2" /><Basis-term Coeff="-0.138941828068" Exp="6.4" /><Basis-term Coeff="0.0515607692892" Exp="12.8" /><Basis-term Coeff="-0.0162192240164" Exp="25.6" /><Basis-term Coeff="0.00378295648592" Exp="51.2" /><Basis-term Coeff="-0.000466009315" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.058688" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.150215" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.324193" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.24194555803" Exp="0.2" /><Basis-term Coeff="-0.656577060324" Exp="0.4" /><Basis-term Coeff="0.341041689477" Exp="0.8" /><Basis-term Coeff="-0.17334381691" Exp="1.6" /><Basis-term Coeff="0.0551399454687" Exp="3.2" /><Basis-term Coeff="-0.01624937851" Exp="6.4" /><Basis-term Coeff="0.0041978980925" Exp="12.8" /><Basis-term Coeff="-0.000938793173263" Exp="25.6" /><Basis-term Coeff="0.000155032585265" Exp="51.2" /><Basis-term Coeff="-1.35067513845e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.034866" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.403929" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.084117" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.092392" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.245212" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.726318" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.160909" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.409285" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.352027" />
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        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-1.878849</HF-Energy>
            <CCSD_T_Energy>-1.938298</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.94221286657" Exp="0.2" /><Basis-term Coeff="-1.59678480358" Exp="0.4" /><Basis-term Coeff="0.927649058878" Exp="0.8" /><Basis-term Coeff="-0.699572480361" Exp="1.6" /><Basis-term Coeff="0.337717022548" Exp="3.2" /><Basis-term Coeff="-0.138941828068" Exp="6.4" /><Basis-term Coeff="0.0515607692892" Exp="12.8" /><Basis-term Coeff="-0.0162192240164" Exp="25.6" /><Basis-term Coeff="0.00378295648592" Exp="51.2" /><Basis-term Coeff="-0.000466009315" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.056415" />
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                <Basis-term Coeff="1.000000" Exp="0.155063" />
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                <Basis-term Coeff="1.000000" Exp="0.332041" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.725343" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.24194555803" Exp="0.2" /><Basis-term Coeff="-0.656577060324" Exp="0.4" /><Basis-term Coeff="0.341041689477" Exp="0.8" /><Basis-term Coeff="-0.17334381691" Exp="1.6" /><Basis-term Coeff="0.0551399454687" Exp="3.2" /><Basis-term Coeff="-0.01624937851" Exp="6.4" /><Basis-term Coeff="0.0041978980925" Exp="12.8" /><Basis-term Coeff="-0.000938793173263" Exp="25.6" /><Basis-term Coeff="0.000155032585265" Exp="51.2" /><Basis-term Coeff="-1.35067513845e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.033949" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.083154" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.251360" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.314422" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.088652" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.241216" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.575129" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.989127" />
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                <Basis-term Coeff="1.000000" Exp="0.148598" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.374850" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.781006" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.259548" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.561381" />
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            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.328731" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Si">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Silicon</Name>
        <Atomic_number>14</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>4</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>4.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.80721061</Exp>
            </Local_component>
            <Local_component>
                <Coeff>7.22884246</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>9.99633089</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-13.06725590</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.50043232</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>21.20531613</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.26686403</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>15.43693603</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.11659661</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s2_3p2</Valence-Configuration>
            <pp_energy>-3.65847371</pp_energy>
            <ae_energy>-3.65841383</ae_energy>
            <diff>-0.00005988</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s1_3p3</Valence-Configuration>
            <pp_energy>-3.40295584</pp_energy>
            <ae_energy>-3.40282527</ae_energy>
            <diff>-0.00013057</diff>
            <pp_excitation_energy_eV>6.9534</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.9554</ae_excitation_energy_eV>
            <diff_eV>-0.0019</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(+) 3s2_3p1</Valence-Configuration>
            <pp_energy>-3.39711133</pp_energy>
            <ae_energy>-3.39730951</ae_energy>
            <diff>0.00019818</diff>
            <pp_excitation_energy_eV>7.1125</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.1055</ae_excitation_energy_eV>
            <diff_eV>0.0070</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(+) 3s1_3p2</Valence-Configuration>
            <pp_energy>-3.14346843</pp_energy>
            <ae_energy>-3.14354490</ae_energy>
            <diff>0.00007647</diff>
            <pp_excitation_energy_eV>14.0149</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>14.0112</ae_excitation_energy_eV>
            <diff_eV>0.0037</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s2_3p1_3d1</Valence-Configuration>
            <pp_energy>-3.45616623</pp_energy>
            <ae_energy>-3.45637666</ae_energy>
            <diff>0.00021043</diff>
            <pp_excitation_energy_eV>5.5054</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.4981</ae_excitation_energy_eV>
            <diff_eV>0.0074</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(+) 3s2_3d1</Valence-Configuration>
            <pp_energy>-3.07203313</pp_energy>
            <ae_energy>-3.07201789</ae_energy>
            <diff>-0.00001524</diff>
            <pp_excitation_energy_eV>15.9589</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>15.9577</ae_excitation_energy_eV>
            <diff_eV>0.0012</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s2_3p1_4s1</Valence-Configuration>
            <pp_energy>-3.50558111</pp_energy>
            <ae_energy>-3.50531732</ae_energy>
            <diff>-0.00026379</diff>
            <pp_excitation_energy_eV>4.1607</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.1662</ae_excitation_energy_eV>
            <diff_eV>-0.0055</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s1_3p2_3d1</Valence-Configuration>
            <pp_energy>-3.20413970</pp_energy>
            <ae_energy>-3.20419028</ae_energy>
            <diff>0.00005058</diff>
            <pp_excitation_energy_eV>12.3638</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.3608</ae_excitation_energy_eV>
            <diff_eV>0.0030</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s2_3d2</Valence-Configuration>
            <pp_energy>-3.14472239</pp_energy>
            <ae_energy>-3.14475670</ae_energy>
            <diff>0.00003431</diff>
            <pp_excitation_energy_eV>13.9808</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.9782</ae_excitation_energy_eV>
            <diff_eV>0.0026</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(+) 3s2_4d1</Valence-Configuration>
            <pp_energy>-2.95863951</pp_energy>
            <ae_energy>-2.95848879</ae_energy>
            <diff>-0.00015072</diff>
            <pp_excitation_energy_eV>19.0447</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.0471</ae_excitation_energy_eV>
            <diff_eV>-0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s2_3p1_4d1</Valence-Configuration>
            <pp_energy>-3.43029477</pp_energy>
            <ae_energy>-3.43049916</ae_energy>
            <diff>0.00020439</diff>
            <pp_excitation_energy_eV>6.2095</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.2023</ae_excitation_energy_eV>
            <diff_eV>0.0072</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(-) 3s2_3p3</Valence-Configuration>
            <pp_energy>-3.66547601</pp_energy>
            <ae_energy>-3.66519773</ae_energy>
            <diff>-0.00027828</diff>
            <pp_excitation_energy_eV>-0.1906</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-0.1846</ae_excitation_energy_eV>
            <diff_eV>-0.0059</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(++) 3s2</Valence-Configuration>
            <pp_energy>-2.82060736</pp_energy>
            <ae_energy>-2.82044740</ae_energy>
            <diff>-0.00015996</diff>
            <pp_excitation_energy_eV>22.8009</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>22.8037</ae_excitation_energy_eV>
            <diff_eV>-0.0027</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-3.678618</HF-Energy>
            <CCSD_T_Energy>-3.747344</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.48997645184" Exp="0.2" /><Basis-term Coeff="-0.768450110341" Exp="0.4" /><Basis-term Coeff="0.547598492648" Exp="0.8" /><Basis-term Coeff="-0.572114010357" Exp="1.6" /><Basis-term Coeff="0.228388411744" Exp="3.2" /><Basis-term Coeff="-0.0833779043814" Exp="6.4" /><Basis-term Coeff="0.0306517508563" Exp="12.8" /><Basis-term Coeff="-0.00966993231354" Exp="25.6" /><Basis-term Coeff="0.00228022252928" Exp="51.2" /><Basis-term Coeff="-0.000280435947202" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.059803" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.08741236716" Exp="0.2" /><Basis-term Coeff="-0.318159940138" Exp="0.4" /><Basis-term Coeff="0.28555755647" Exp="0.8" /><Basis-term Coeff="-0.149697611084" Exp="1.6" /><Basis-term Coeff="0.037005776926" Exp="3.2" /><Basis-term Coeff="-0.0108629933161" Exp="6.4" /><Basis-term Coeff="0.00278801124833" Exp="12.8" /><Basis-term Coeff="-0.00063017340256" Exp="25.6" /><Basis-term Coeff="0.000104135640905" Exp="51.2" /><Basis-term Coeff="-9.07511835513e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.081570" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.283626" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-3.678653</HF-Energy>
            <CCSD_T_Energy>-3.762543</CCSD_T_Energy>
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                <Basis-term Coeff="1.48997645184" Exp="0.2" /><Basis-term Coeff="-0.768450110341" Exp="0.4" /><Basis-term Coeff="0.547598492648" Exp="0.8" /><Basis-term Coeff="-0.572114010357" Exp="1.6" /><Basis-term Coeff="0.228388411744" Exp="3.2" /><Basis-term Coeff="-0.0833779043814" Exp="6.4" /><Basis-term Coeff="0.0306517508563" Exp="12.8" /><Basis-term Coeff="-0.00966993231354" Exp="25.6" /><Basis-term Coeff="0.00228022252928" Exp="51.2" /><Basis-term Coeff="-0.000280435947202" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.090113" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.507467" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.08741236716" Exp="0.2" /><Basis-term Coeff="-0.318159940138" Exp="0.4" /><Basis-term Coeff="0.28555755647" Exp="0.8" /><Basis-term Coeff="-0.149697611084" Exp="1.6" /><Basis-term Coeff="0.037005776926" Exp="3.2" /><Basis-term Coeff="-0.0108629933161" Exp="6.4" /><Basis-term Coeff="0.00278801124833" Exp="12.8" /><Basis-term Coeff="-0.00063017340256" Exp="25.6" /><Basis-term Coeff="0.000104135640905" Exp="51.2" /><Basis-term Coeff="-9.07511835513e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.056148" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.146758" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.170395" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.539756" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.352999" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-3.678670</HF-Energy>
            <CCSD_T_Energy>-3.765849</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.48997645184" Exp="0.2" /><Basis-term Coeff="-0.768450110341" Exp="0.4" /><Basis-term Coeff="0.547598492648" Exp="0.8" /><Basis-term Coeff="-0.572114010357" Exp="1.6" /><Basis-term Coeff="0.228388411744" Exp="3.2" /><Basis-term Coeff="-0.0833779043814" Exp="6.4" /><Basis-term Coeff="0.0306517508563" Exp="12.8" /><Basis-term Coeff="-0.00966993231354" Exp="25.6" /><Basis-term Coeff="0.00228022252928" Exp="51.2" /><Basis-term Coeff="-0.000280435947202" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.079900" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.206024" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.435017" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.08741236716" Exp="0.2" /><Basis-term Coeff="-0.318159940138" Exp="0.4" /><Basis-term Coeff="0.28555755647" Exp="0.8" /><Basis-term Coeff="-0.149697611084" Exp="1.6" /><Basis-term Coeff="0.037005776926" Exp="3.2" /><Basis-term Coeff="-0.0108629933161" Exp="6.4" /><Basis-term Coeff="0.00278801124833" Exp="12.8" /><Basis-term Coeff="-0.00063017340256" Exp="25.6" /><Basis-term Coeff="0.000104135640905" Exp="51.2" /><Basis-term Coeff="-9.07511835513e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.054575" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.599112" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.134681" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.133118" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.350967" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.063961" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.211319" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.535932" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.465365" />
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        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-3.678671</HF-Energy>
            <CCSD_T_Energy>-3.766704</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.48997645184" Exp="0.2" /><Basis-term Coeff="-0.768450110341" Exp="0.4" /><Basis-term Coeff="0.547598492648" Exp="0.8" /><Basis-term Coeff="-0.572114010357" Exp="1.6" /><Basis-term Coeff="0.228388411744" Exp="3.2" /><Basis-term Coeff="-0.0833779043814" Exp="6.4" /><Basis-term Coeff="0.0306517508563" Exp="12.8" /><Basis-term Coeff="-0.00966993231354" Exp="25.6" /><Basis-term Coeff="0.00228022252928" Exp="51.2" /><Basis-term Coeff="-0.000280435947202" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.075500" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.196459" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.424036" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.920486" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.08741236716" Exp="0.2" /><Basis-term Coeff="-0.318159940138" Exp="0.4" /><Basis-term Coeff="0.28555755647" Exp="0.8" /><Basis-term Coeff="-0.149697611084" Exp="1.6" /><Basis-term Coeff="0.037005776926" Exp="3.2" /><Basis-term Coeff="-0.0108629933161" Exp="6.4" /><Basis-term Coeff="0.00278801124833" Exp="12.8" /><Basis-term Coeff="-0.00063017340256" Exp="25.6" /><Basis-term Coeff="0.000104135640905" Exp="51.2" /><Basis-term Coeff="-9.07511835513e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.048136" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.115813" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.238594" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.496918" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.127945" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.353096" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.805426" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.247695" />
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                <Basis-term Coeff="1.000000" Exp="0.172876" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.402208" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.833081" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.299885" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.647054" />
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                <Basis-term Coeff="1.000000" Exp="0.557542" />
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    </Pseudopotential>
    <Pseudopotential symbol="P">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Phosphorus</Name>
        <Atomic_number>15</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>5</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>5.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>2.02622810</Exp>
            </Local_component>
            <Local_component>
                <Coeff>10.13114051</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>9.95970113</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-14.94375088</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.74841795</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>23.62479480</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.60470698</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>18.18547203</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.54957900</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>P(+) 3s2_3p1_4d1</Valence-Configuration>
            <pp_energy>-6.28748466</pp_energy>
            <ae_energy>-6.28757768</ae_energy>
            <diff>0.00009302</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(0) 3s1_3p4</Valence-Configuration>
            <pp_energy>-5.42939837</pp_energy>
            <ae_energy>-5.42943843</ae_energy>
            <diff>0.00004006</diff>
            <pp_excitation_energy_eV>23.3512</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>23.3526</ae_excitation_energy_eV>
            <diff_eV>-0.0014</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(++) 3s2_3p1</Valence-Configuration>
            <pp_energy>-5.93671750</pp_energy>
            <ae_energy>-5.93660883</ae_energy>
            <diff>-0.00010867</diff>
            <pp_excitation_energy_eV>9.5455</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.5510</ae_excitation_energy_eV>
            <diff_eV>-0.0055</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(+) 3s2_3d2</Valence-Configuration>
            <pp_energy>-5.28458638</pp_energy>
            <ae_energy>-5.28455523</ae_energy>
            <diff>-0.00003115</diff>
            <pp_excitation_energy_eV>27.2920</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>27.2954</ae_excitation_energy_eV>
            <diff_eV>-0.0034</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(-) 3s2_3p4</Valence-Configuration>
            <pp_energy>-5.08734767</pp_energy>
            <ae_energy>-5.08734068</ae_energy>
            <diff>-0.00000699</diff>
            <pp_excitation_energy_eV>32.6594</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>32.6622</ae_excitation_energy_eV>
            <diff_eV>-0.0027</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(+) 3s1_3p3</Valence-Configuration>
            <pp_energy>-6.31767765</pp_energy>
            <ae_energy>-6.31770726</ae_energy>
            <diff>0.00002961</diff>
            <pp_excitation_energy_eV>-0.8216</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-0.8199</ae_excitation_energy_eV>
            <diff_eV>-0.0017</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(+) 3s2_3p2</Valence-Configuration>
            <pp_energy>-5.61625513</pp_energy>
            <ae_energy>-5.61631862</ae_energy>
            <diff>0.00006349</diff>
            <pp_excitation_energy_eV>18.2662</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.2670</ae_excitation_energy_eV>
            <diff_eV>-0.0008</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(0) 3s2_3p2_3d1</Valence-Configuration>
            <pp_energy>-5.96279363</pp_energy>
            <ae_energy>-5.96299387</ae_energy>
            <diff>0.00020024</diff>
            <pp_excitation_energy_eV>8.8358</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.8329</ae_excitation_energy_eV>
            <diff_eV>0.0029</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(0) 3s2_3p2_4s1</Valence-Configuration>
            <pp_energy>-6.02214063</pp_energy>
            <ae_energy>-6.02236381</ae_energy>
            <diff>0.00022318</diff>
            <pp_excitation_energy_eV>7.2208</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.2173</ae_excitation_energy_eV>
            <diff_eV>0.0035</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(0) 3s2_3p2_5p1</Valence-Configuration>
            <pp_energy>-6.08104614</pp_energy>
            <ae_energy>-6.08049654</ae_energy>
            <diff>-0.00054960</diff>
            <pp_excitation_energy_eV>5.6178</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.6353</ae_excitation_energy_eV>
            <diff_eV>-0.0175</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(0) 3s2_3p2_4d1</Valence-Configuration>
            <pp_energy>-6.00304195</pp_energy>
            <ae_energy>-6.00288642</ae_energy>
            <diff>-0.00015553</diff>
            <pp_excitation_energy_eV>7.7406</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.7473</ae_excitation_energy_eV>
            <diff_eV>-0.0068</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-6.359075</HF-Energy>
            <CCSD_T_Energy>-6.441694</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.09230844015" Exp="0.2" /><Basis-term Coeff="-0.199164368026" Exp="0.4" /><Basis-term Coeff="0.39931975655" Exp="0.8" /><Basis-term Coeff="-0.491765843418" Exp="1.6" /><Basis-term Coeff="0.120158678232" Exp="3.2" /><Basis-term Coeff="-0.0365131046972" Exp="6.4" /><Basis-term Coeff="0.0147288200276" Exp="12.8" /><Basis-term Coeff="-0.00477577863882" Exp="25.6" /><Basis-term Coeff="0.00115767507598" Exp="51.2" /><Basis-term Coeff="-0.000141134892697" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.077260" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.868887633467" Exp="0.2" /><Basis-term Coeff="-0.0347660506592" Exp="0.4" /><Basis-term Coeff="0.284678885262" Exp="0.8" /><Basis-term Coeff="-0.117799039914" Exp="1.6" /><Basis-term Coeff="0.00964204910853" Exp="3.2" /><Basis-term Coeff="-0.00526083956115" Exp="6.4" /><Basis-term Coeff="0.00148057147994" Exp="12.8" /><Basis-term Coeff="-0.000347932368872" Exp="25.6" /><Basis-term Coeff="5.72400781431e-05" Exp="51.2" /><Basis-term Coeff="-4.9859553176e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.113433" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.390944" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-6.359075</HF-Energy>
            <CCSD_T_Energy>-6.468391</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
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                <Basis-term Coeff="1.000000" Exp="0.115288" />
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                <Basis-term Coeff="1.000000" Exp="0.646066" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.076568" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.200301" />
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                <Basis-term Coeff="1.000000" Exp="0.234543" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.753299" />
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                <Basis-term Coeff="1.000000" Exp="0.468762" />
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        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-6.359075</HF-Energy>
            <CCSD_T_Energy>-6.474649</CCSD_T_Energy>
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                <Basis-term Coeff="1.09230844015" Exp="0.2" /><Basis-term Coeff="-0.199164368026" Exp="0.4" /><Basis-term Coeff="0.39931975655" Exp="0.8" /><Basis-term Coeff="-0.491765843418" Exp="1.6" /><Basis-term Coeff="0.120158678232" Exp="3.2" /><Basis-term Coeff="-0.0365131046972" Exp="6.4" /><Basis-term Coeff="0.0147288200276" Exp="12.8" /><Basis-term Coeff="-0.00477577863882" Exp="25.6" /><Basis-term Coeff="0.00115767507598" Exp="51.2" /><Basis-term Coeff="-0.000141134892697" Exp="102.4" /></Contraction>
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            <Contraction Angular_momentum="p" nterms="1">
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        <Basis-set name="v5z">
            <HF-Energy>-6.359075</HF-Energy>
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    </Pseudopotential>
    <Pseudopotential symbol="S">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Sulfur</Name>
        <Atomic_number>16</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>6</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>6.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>2.42178462</Exp>
            </Local_component>
            <Local_component>
                <Coeff>14.53070769</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>6.74148698</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-17.52965289</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.06094751</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>25.99260928</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.94272173</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>18.93356489</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.84566981</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p4</Valence-Configuration>
            <pp_energy>-9.92796343</pp_energy>
            <ae_energy>-9.92795873</ae_energy>
            <diff>-0.00000469</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(+) 3s2_3p3</Valence-Configuration>
            <pp_energy>-9.53544250</pp_energy>
            <ae_energy>-9.53546495</ae_energy>
            <diff>0.00002245</diff>
            <pp_excitation_energy_eV>10.6817</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.6810</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p3_5p1</Valence-Configuration>
            <pp_energy>-9.57729509</pp_energy>
            <ae_energy>-9.57714649</ae_energy>
            <diff>-0.00014860</diff>
            <pp_excitation_energy_eV>9.5428</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.5467</ae_excitation_energy_eV>
            <diff_eV>-0.0039</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p3_3d1</Valence-Configuration>
            <pp_energy>-9.59468104</pp_energy>
            <ae_energy>-9.59470324</ae_energy>
            <diff>0.00002220</diff>
            <pp_excitation_energy_eV>9.0696</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.0689</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(+) 3s2_3p2_3d1</Valence-Configuration>
            <pp_energy>-9.03799349</pp_energy>
            <ae_energy>-9.03797971</ae_energy>
            <diff>-0.00001378</diff>
            <pp_excitation_energy_eV>24.2188</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>24.2191</ae_excitation_energy_eV>
            <diff_eV>-0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p3_5s1</Valence-Configuration>
            <pp_energy>-9.59070331</pp_energy>
            <ae_energy>-9.59045431</ae_energy>
            <diff>-0.00024900</diff>
            <pp_excitation_energy_eV>9.1779</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.1845</ae_excitation_energy_eV>
            <diff_eV>-0.0066</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p2_3d2</Valence-Configuration>
            <pp_energy>-9.10842729</pp_energy>
            <ae_energy>-9.10840915</ae_energy>
            <diff>-0.00001814</diff>
            <pp_excitation_energy_eV>22.3021</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>22.3025</ae_excitation_energy_eV>
            <diff_eV>-0.0004</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(+) 3s2_3p2_4d1</Valence-Configuration>
            <pp_energy>-8.90239917</pp_energy>
            <ae_energy>-8.90248879</ae_energy>
            <diff>0.00008962</diff>
            <pp_excitation_energy_eV>27.9088</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>27.9062</ae_excitation_energy_eV>
            <diff_eV>0.0026</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p3_4d1</Valence-Configuration>
            <pp_energy>-9.56887100</pp_energy>
            <ae_energy>-9.56889179</ae_energy>
            <diff>0.00002079</diff>
            <pp_excitation_energy_eV>9.7720</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.7713</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(-) 3s2_3p5</Valence-Configuration>
            <pp_energy>-9.98718080</pp_energy>
            <ae_energy>-9.98736076</ae_energy>
            <diff>0.00017996</diff>
            <pp_excitation_energy_eV>-1.6115</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-1.6165</ae_excitation_energy_eV>
            <diff_eV>0.0050</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(++) 3s2_3p2</Valence-Configuration>
            <pp_energy>-8.75151017</pp_energy>
            <ae_energy>-8.75163102</ae_energy>
            <diff>0.00012085</diff>
            <pp_excitation_energy_eV>32.0149</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>32.0115</ae_excitation_energy_eV>
            <diff_eV>0.0034</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-9.955307</HF-Energy>
            <CCSD_T_Energy>-10.063831</CCSD_T_Energy>
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                <Basis-term Coeff="0.76859730243" Exp="0.2" /><Basis-term Coeff="0.159856080713" Exp="0.4" /><Basis-term Coeff="0.384862853103" Exp="0.8" /><Basis-term Coeff="-0.408814456598" Exp="1.6" /><Basis-term Coeff="-0.00655780222623" Exp="3.2" /><Basis-term Coeff="0.0089694933816" Exp="6.4" /><Basis-term Coeff="0.00332268313248" Exp="12.8" /><Basis-term Coeff="-0.00181058679971" Exp="25.6" /><Basis-term Coeff="0.000514087554579" Exp="51.2" /><Basis-term Coeff="-5.06489496686e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.128926" />
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                <Basis-term Coeff="1.000000" Exp="0.514135" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-9.957145</HF-Energy>
            <CCSD_T_Energy>-10.114756</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.76859730243" Exp="0.2" /><Basis-term Coeff="0.159856080713" Exp="0.4" /><Basis-term Coeff="0.384862853103" Exp="0.8" /><Basis-term Coeff="-0.408814456598" Exp="1.6" /><Basis-term Coeff="-0.00655780222623" Exp="3.2" /><Basis-term Coeff="0.0089694933816" Exp="6.4" /><Basis-term Coeff="0.00332268313248" Exp="12.8" /><Basis-term Coeff="-0.00181058679971" Exp="25.6" /><Basis-term Coeff="0.000514087554579" Exp="51.2" /><Basis-term Coeff="-5.06489496686e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.146642" />
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                <Basis-term Coeff="1.000000" Exp="0.792025" />
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                <Basis-term Coeff="0.728111744272" Exp="0.2" /><Basis-term Coeff="0.0642752652411" Exp="0.4" /><Basis-term Coeff="0.336610195319" Exp="0.8" /><Basis-term Coeff="-0.0656538397669" Exp="1.6" /><Basis-term Coeff="-0.0171129861218" Exp="3.2" /><Basis-term Coeff="-0.00321067875736" Exp="6.4" /><Basis-term Coeff="0.00162824697311" Exp="12.8" /><Basis-term Coeff="-0.000398760694607" Exp="25.6" /><Basis-term Coeff="5.93379296291e-05" Exp="51.2" /><Basis-term Coeff="-5.00576586961e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.088694" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.247967" />
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                <Basis-term Coeff="1.000000" Exp="0.292889" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.950659" />
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                <Basis-term Coeff="1.000000" Exp="0.573218" />
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        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-9.957360</HF-Energy>
            <CCSD_T_Energy>-10.127207</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.76859730243" Exp="0.2" /><Basis-term Coeff="0.159856080713" Exp="0.4" /><Basis-term Coeff="0.384862853103" Exp="0.8" /><Basis-term Coeff="-0.408814456598" Exp="1.6" /><Basis-term Coeff="-0.00655780222623" Exp="3.2" /><Basis-term Coeff="0.0089694933816" Exp="6.4" /><Basis-term Coeff="0.00332268313248" Exp="12.8" /><Basis-term Coeff="-0.00181058679971" Exp="25.6" /><Basis-term Coeff="0.000514087554579" Exp="51.2" /><Basis-term Coeff="-5.06489496686e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.123759" />
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                <Basis-term Coeff="1.000000" Exp="0.315587" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.078717" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.202707" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.301333" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.215701" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.560638" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.588204" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.356554" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.961826" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.694803" />
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-9.957418</HF-Energy>
            <CCSD_T_Energy>-10.131970</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.76859730243" Exp="0.2" /><Basis-term Coeff="0.159856080713" Exp="0.4" /><Basis-term Coeff="0.384862853103" Exp="0.8" /><Basis-term Coeff="-0.408814456598" Exp="1.6" /><Basis-term Coeff="-0.00655780222623" Exp="3.2" /><Basis-term Coeff="0.0089694933816" Exp="6.4" /><Basis-term Coeff="0.00332268313248" Exp="12.8" /><Basis-term Coeff="-0.00181058679971" Exp="25.6" /><Basis-term Coeff="0.000514087554579" Exp="51.2" /><Basis-term Coeff="-5.06489496686e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.113918" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.282790" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.626702" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.338226" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.728111744272" Exp="0.2" /><Basis-term Coeff="0.0642752652411" Exp="0.4" /><Basis-term Coeff="0.336610195319" Exp="0.8" /><Basis-term Coeff="-0.0656538397669" Exp="1.6" /><Basis-term Coeff="-0.0171129861218" Exp="3.2" /><Basis-term Coeff="-0.00321067875736" Exp="6.4" /><Basis-term Coeff="0.00162824697311" Exp="12.8" /><Basis-term Coeff="-0.000398760694607" Exp="25.6" /><Basis-term Coeff="5.93379296291e-05" Exp="51.2" /><Basis-term Coeff="-5.00576586961e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.079101" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.210632" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.522537" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.924454" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.186546" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.462328" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.955579" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.334308" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.274343" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.661568" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.389533" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.486698" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.166495" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.839494" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Cl">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Chlorine</Name>
        <Atomic_number>17</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>7</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>7.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>2.41079533</Exp>
            </Local_component>
            <Local_component>
                <Coeff>16.87556731</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.29139158</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-18.80917558</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.91105513</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>28.59107316</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.34528827</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>19.37583724</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.12408551</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p5</Valence-Configuration>
            <pp_energy>-14.74012100</pp_energy>
            <ae_energy>-14.74012883</ae_energy>
            <diff>0.00000783</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(+) 3s2_3p4</Valence-Configuration>
            <pp_energy>-14.27499230</pp_energy>
            <ae_energy>-14.27509003</ae_energy>
            <diff>0.00009773</diff>
            <pp_excitation_energy_eV>12.6576</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.6551</ae_excitation_energy_eV>
            <diff_eV>0.0024</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(++) 3s2_3p3</Valence-Configuration>
            <pp_energy>-13.38182771</pp_energy>
            <ae_energy>-13.38175425</ae_energy>
            <diff>-0.00007346</diff>
            <pp_excitation_energy_eV>36.9634</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>36.9656</ae_excitation_energy_eV>
            <diff_eV>-0.0022</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p4_5s1</Valence-Configuration>
            <pp_energy>-14.33255028</pp_energy>
            <ae_energy>-14.33231616</ae_energy>
            <diff>-0.00023412</diff>
            <pp_excitation_energy_eV>11.0913</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.0978</ae_excitation_energy_eV>
            <diff_eV>-0.0066</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p4_3d1</Valence-Configuration>
            <pp_energy>-14.33393556</pp_energy>
            <ae_energy>-14.33399321</ae_energy>
            <diff>0.00005765</diff>
            <pp_excitation_energy_eV>11.0536</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.0522</ae_excitation_energy_eV>
            <diff_eV>0.0014</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p4_4d1</Valence-Configuration>
            <pp_energy>-14.30830075</pp_energy>
            <ae_energy>-14.30837293</ae_energy>
            <diff>0.00007218</diff>
            <pp_excitation_energy_eV>11.7512</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.7494</ae_excitation_energy_eV>
            <diff_eV>0.0018</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(+) 3s2_3p3_3d1</Valence-Configuration>
            <pp_energy>-13.68329204</pp_energy>
            <ae_energy>-13.68324242</ae_energy>
            <diff>-0.00004962</diff>
            <pp_excitation_energy_eV>28.7596</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>28.7612</ae_excitation_energy_eV>
            <diff_eV>-0.0016</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(-) 3s2_3p6</Valence-Configuration>
            <pp_energy>-14.83436373</pp_energy>
            <ae_energy>-14.83437575</ae_energy>
            <diff>0.00001202</diff>
            <pp_excitation_energy_eV>-2.5646</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-2.5648</ae_excitation_energy_eV>
            <diff_eV>0.0001</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p4_5p1</Valence-Configuration>
            <pp_energy>-14.31822943</pp_energy>
            <ae_energy>-14.31827216</ae_energy>
            <diff>0.00004273</diff>
            <pp_excitation_energy_eV>11.4810</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.4800</ae_excitation_energy_eV>
            <diff_eV>0.0009</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(+) 3s2_3p3_4d1</Valence-Configuration>
            <pp_energy>-13.53780760</pp_energy>
            <ae_energy>-13.53790625</ae_energy>
            <diff>0.00009865</diff>
            <pp_excitation_energy_eV>32.7187</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>32.7162</ae_excitation_energy_eV>
            <diff_eV>0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p4_4p1</Valence-Configuration>
            <pp_energy>-14.36382080</pp_energy>
            <ae_energy>-14.36376048</ae_energy>
            <diff>-0.00006032</diff>
            <pp_excitation_energy_eV>10.2403</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.2421</ae_excitation_energy_eV>
            <diff_eV>-0.0019</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-14.740423</HF-Energy>
            <CCSD_T_Energy>-14.874246</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.520259865949" Exp="0.2" /><Basis-term Coeff="0.359072032882" Exp="0.4" /><Basis-term Coeff="0.426797810311" Exp="0.8" /><Basis-term Coeff="-0.279028434765" Exp="1.6" /><Basis-term Coeff="-0.172241391338" Exp="3.2" /><Basis-term Coeff="0.062681134049" Exp="6.4" /><Basis-term Coeff="-0.0091532309392" Exp="12.8" /><Basis-term Coeff="0.00158672435682" Exp="25.6" /><Basis-term Coeff="-0.000290082335906" Exp="51.2" /><Basis-term Coeff="4.36422840495e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.120667" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.552080309284" Exp="0.2" /><Basis-term Coeff="0.197701821747" Exp="0.4" /><Basis-term Coeff="0.354517902018" Exp="0.8" /><Basis-term Coeff="0.0168814141468" Exp="1.6" /><Basis-term Coeff="-0.0534558631396" Exp="3.2" /><Basis-term Coeff="-0.000819429310481" Exp="6.4" /><Basis-term Coeff="0.00177784523273" Exp="12.8" /><Basis-term Coeff="-0.000339755763565" Exp="25.6" /><Basis-term Coeff="9.82933432167e-06" Exp="51.2" /><Basis-term Coeff="-1.01040196281e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.168333" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.651071" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-14.741759</HF-Energy>
            <CCSD_T_Energy>-14.945231</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.520259865949" Exp="0.2" /><Basis-term Coeff="0.359072032882" Exp="0.4" /><Basis-term Coeff="0.426797810311" Exp="0.8" /><Basis-term Coeff="-0.279028434765" Exp="1.6" /><Basis-term Coeff="-0.172241391338" Exp="3.2" /><Basis-term Coeff="0.062681134049" Exp="6.4" /><Basis-term Coeff="-0.0091532309392" Exp="12.8" /><Basis-term Coeff="0.00158672435682" Exp="25.6" /><Basis-term Coeff="-0.000290082335906" Exp="51.2" /><Basis-term Coeff="4.36422840495e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.185613" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.991560" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.552080309284" Exp="0.2" /><Basis-term Coeff="0.197701821747" Exp="0.4" /><Basis-term Coeff="0.354517902018" Exp="0.8" /><Basis-term Coeff="0.0168814141468" Exp="1.6" /><Basis-term Coeff="-0.0534558631396" Exp="3.2" /><Basis-term Coeff="-0.000819429310481" Exp="6.4" /><Basis-term Coeff="0.00177784523273" Exp="12.8" /><Basis-term Coeff="-0.000339755763565" Exp="25.6" /><Basis-term Coeff="9.82933432167e-06" Exp="51.2" /><Basis-term Coeff="-1.01040196281e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.112268" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.309583" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.352357" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.128796" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.731999" />
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        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-14.741946</HF-Energy>
            <CCSD_T_Energy>-14.966388</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.520259865949" Exp="0.2" /><Basis-term Coeff="0.359072032882" Exp="0.4" /><Basis-term Coeff="0.426797810311" Exp="0.8" /><Basis-term Coeff="-0.279028434765" Exp="1.6" /><Basis-term Coeff="-0.172241391338" Exp="3.2" /><Basis-term Coeff="0.062681134049" Exp="6.4" /><Basis-term Coeff="-0.0091532309392" Exp="12.8" /><Basis-term Coeff="0.00158672435682" Exp="25.6" /><Basis-term Coeff="-0.000290082335906" Exp="51.2" /><Basis-term Coeff="4.36422840495e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.161594" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.440111" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.848928" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.552080309284" Exp="0.2" /><Basis-term Coeff="0.197701821747" Exp="0.4" /><Basis-term Coeff="0.354517902018" Exp="0.8" /><Basis-term Coeff="0.0168814141468" Exp="1.6" /><Basis-term Coeff="-0.0534558631396" Exp="3.2" /><Basis-term Coeff="-0.000819429310481" Exp="6.4" /><Basis-term Coeff="0.00177784523273" Exp="12.8" /><Basis-term Coeff="-0.000339755763565" Exp="25.6" /><Basis-term Coeff="9.82933432167e-06" Exp="51.2" /><Basis-term Coeff="-1.01040196281e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.111309" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.286881" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.289403" />
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                <Basis-term Coeff="1.000000" Exp="0.253063" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.642589" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.654717" />
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                <Basis-term Coeff="1.000000" Exp="0.448175" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.189807" />
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                <Basis-term Coeff="1.000000" Exp="0.848307" />
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        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-14.741980</HF-Energy>
            <CCSD_T_Energy>-14.972355</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.520259865949" Exp="0.2" /><Basis-term Coeff="0.359072032882" Exp="0.4" /><Basis-term Coeff="0.426797810311" Exp="0.8" /><Basis-term Coeff="-0.279028434765" Exp="1.6" /><Basis-term Coeff="-0.172241391338" Exp="3.2" /><Basis-term Coeff="0.062681134049" Exp="6.4" /><Basis-term Coeff="-0.0091532309392" Exp="12.8" /><Basis-term Coeff="0.00158672435682" Exp="25.6" /><Basis-term Coeff="-0.000290082335906" Exp="51.2" /><Basis-term Coeff="4.36422840495e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.639110" />
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                <Basis-term Coeff="1.000000" Exp="0.275582" />
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                <Basis-term Coeff="1.000000" Exp="0.667436" />
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                <Basis-term Coeff="1.000000" Exp="1.171614" />
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                <Basis-term Coeff="1.000000" Exp="0.237419" />
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                <Basis-term Coeff="1.000000" Exp="0.729517" />
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                <Basis-term Coeff="1.000000" Exp="0.924049" />
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                <Basis-term Coeff="1.000000" Exp="1.522182" />
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                <Basis-term Coeff="1.000000" Exp="0.335123" />
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                <Basis-term Coeff="1.000000" Exp="0.789116" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.576133" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.402971" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.099609" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Ar">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Argon</Name>
        <Atomic_number>18</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>8</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>8.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>3.09403094</Exp>
            </Local_component>
            <Local_component>
                <Coeff>24.75224749</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>6.53700323</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-20.38446872</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.35769859</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>30.67006675</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.68203169</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>20.84338017</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.45735664</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p6</Valence-Configuration>
            <pp_energy>-20.88416184</pp_energy>
            <ae_energy>-20.88413356</ae_energy>
            <diff>-0.00002828</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-20.34169555</pp_energy>
            <ae_energy>-20.34179965</ae_energy>
            <diff>0.00010410</diff>
            <pp_excitation_energy_eV>14.7622</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>14.7586</ae_excitation_energy_eV>
            <diff_eV>0.0036</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_4f1</Valence-Configuration>
            <pp_energy>-20.37294923</pp_energy>
            <ae_energy>-20.37305373</ae_energy>
            <diff>0.00010450</diff>
            <pp_excitation_energy_eV>13.9117</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.9081</ae_excitation_energy_eV>
            <diff_eV>0.0036</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_4p1</Valence-Configuration>
            <pp_energy>-20.43408513</pp_energy>
            <ae_energy>-20.43416274</ae_energy>
            <diff>0.00007761</diff>
            <pp_excitation_energy_eV>12.2480</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.2451</ae_excitation_energy_eV>
            <diff_eV>0.0029</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_3d1</Valence-Configuration>
            <pp_energy>-20.40031249</pp_energy>
            <ae_energy>-20.40029669</ae_energy>
            <diff>-0.00001580</diff>
            <pp_excitation_energy_eV>13.1670</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.1667</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(++) 3s2_3p4</Valence-Configuration>
            <pp_energy>-19.33460043</pp_energy>
            <ae_energy>-19.33459726</ae_energy>
            <diff>-0.00000317</diff>
            <pp_excitation_energy_eV>42.1684</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>42.1677</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_5s1</Valence-Configuration>
            <pp_energy>-20.40137332</pp_energy>
            <ae_energy>-20.40104676</ae_energy>
            <diff>-0.00032656</diff>
            <pp_excitation_energy_eV>13.1382</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.1463</ae_excitation_energy_eV>
            <diff_eV>-0.0081</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_5p1</Valence-Configuration>
            <pp_energy>-20.38616942</pp_energy>
            <ae_energy>-20.38626287</ae_energy>
            <diff>0.00009345</diff>
            <pp_excitation_energy_eV>13.5519</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.5486</ae_excitation_energy_eV>
            <diff_eV>0.0033</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_4d1</Valence-Configuration>
            <pp_energy>-20.37484811</pp_energy>
            <ae_energy>-20.37487134</ae_energy>
            <diff>0.00002323</diff>
            <pp_excitation_energy_eV>13.8600</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.8586</ae_excitation_energy_eV>
            <diff_eV>0.0014</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-20.884139</HF-Energy>
            <CCSD_T_Energy>-21.042077</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.341522009499" Exp="0.2" /><Basis-term Coeff="0.451280422353" Exp="0.4" /><Basis-term Coeff="0.45497260709" Exp="0.8" /><Basis-term Coeff="-0.105499949226" Exp="1.6" /><Basis-term Coeff="-0.291074782559" Exp="3.2" /><Basis-term Coeff="0.0641819409609" Exp="6.4" /><Basis-term Coeff="-0.00209466744257" Exp="12.8" /><Basis-term Coeff="-0.00029251764458" Exp="25.6" /><Basis-term Coeff="4.24265979772e-05" Exp="51.2" /><Basis-term Coeff="1.95055999948e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.147526" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.401274160847" Exp="0.2" /><Basis-term Coeff="0.286301153403" Exp="0.4" /><Basis-term Coeff="0.354946690839" Exp="0.8" /><Basis-term Coeff="0.114031382331" Exp="1.6" /><Basis-term Coeff="-0.0681318334979" Exp="3.2" /><Basis-term Coeff="-0.0100859167938" Exp="6.4" /><Basis-term Coeff="0.00351442956882" Exp="12.8" /><Basis-term Coeff="-0.00042124720585" Exp="25.6" /><Basis-term Coeff="-9.02191255268e-06" Exp="51.2" /><Basis-term Coeff="-7.08452624311e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.211798" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.810888" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-20.884139</HF-Energy>
            <CCSD_T_Energy>-21.131134</CCSD_T_Energy>
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                <Basis-term Coeff="0.341522009499" Exp="0.2" /><Basis-term Coeff="0.451280422353" Exp="0.4" /><Basis-term Coeff="0.45497260709" Exp="0.8" /><Basis-term Coeff="-0.105499949226" Exp="1.6" /><Basis-term Coeff="-0.291074782559" Exp="3.2" /><Basis-term Coeff="0.0641819409609" Exp="6.4" /><Basis-term Coeff="-0.00209466744257" Exp="12.8" /><Basis-term Coeff="-0.00029251764458" Exp="25.6" /><Basis-term Coeff="4.24265979772e-05" Exp="51.2" /><Basis-term Coeff="1.95055999948e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.228740" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.191630" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.401274160847" Exp="0.2" /><Basis-term Coeff="0.286301153403" Exp="0.4" /><Basis-term Coeff="0.354946690839" Exp="0.8" /><Basis-term Coeff="0.114031382331" Exp="1.6" /><Basis-term Coeff="-0.0681318334979" Exp="3.2" /><Basis-term Coeff="-0.0100859167938" Exp="6.4" /><Basis-term Coeff="0.00351442956882" Exp="12.8" /><Basis-term Coeff="-0.00042124720585" Exp="25.6" /><Basis-term Coeff="-9.02191255268e-06" Exp="51.2" /><Basis-term Coeff="-7.08452624311e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.138338" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.380189" />
            </Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.425779" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.370859" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.929931" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-20.884139</HF-Energy>
            <CCSD_T_Energy>-21.161250</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.341522009499" Exp="0.2" /><Basis-term Coeff="0.451280422353" Exp="0.4" /><Basis-term Coeff="0.45497260709" Exp="0.8" /><Basis-term Coeff="-0.105499949226" Exp="1.6" /><Basis-term Coeff="-0.291074782559" Exp="3.2" /><Basis-term Coeff="0.0641819409609" Exp="6.4" /><Basis-term Coeff="-0.00209466744257" Exp="12.8" /><Basis-term Coeff="-0.00029251764458" Exp="25.6" /><Basis-term Coeff="4.24265979772e-05" Exp="51.2" /><Basis-term Coeff="1.95055999948e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.196024" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.540061" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.020348" />
            </Contraction>
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                <Basis-term Coeff="0.401274160847" Exp="0.2" /><Basis-term Coeff="0.286301153403" Exp="0.4" /><Basis-term Coeff="0.354946690839" Exp="0.8" /><Basis-term Coeff="0.114031382331" Exp="1.6" /><Basis-term Coeff="-0.0681318334979" Exp="3.2" /><Basis-term Coeff="-0.0100859167938" Exp="6.4" /><Basis-term Coeff="0.00351442956882" Exp="12.8" /><Basis-term Coeff="-0.00042124720585" Exp="25.6" /><Basis-term Coeff="-9.02191255268e-06" Exp="51.2" /><Basis-term Coeff="-7.08452624311e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.140701" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.604300" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.367738" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.304103" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.760464" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.900944" />
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                <Basis-term Coeff="1.000000" Exp="0.583628" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.480507" />
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                <Basis-term Coeff="1.000000" Exp="1.030824" />
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        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-20.884139</HF-Energy>
            <CCSD_T_Energy>-21.170192</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.341522009499" Exp="0.2" /><Basis-term Coeff="0.451280422353" Exp="0.4" /><Basis-term Coeff="0.45497260709" Exp="0.8" /><Basis-term Coeff="-0.105499949226" Exp="1.6" /><Basis-term Coeff="-0.291074782559" Exp="3.2" /><Basis-term Coeff="0.0641819409609" Exp="6.4" /><Basis-term Coeff="-0.00209466744257" Exp="12.8" /><Basis-term Coeff="-0.00029251764458" Exp="25.6" /><Basis-term Coeff="4.24265979772e-05" Exp="51.2" /><Basis-term Coeff="1.95055999948e-05" Exp="102.4" /></Contraction>
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.697753" />
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                <Basis-term Coeff="1.000000" Exp="1.185366" />
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                <Basis-term Coeff="1.000000" Exp="0.973776" />
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                <Basis-term Coeff="1.000000" Exp="0.695217" />
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                <Basis-term Coeff="1.000000" Exp="1.258944" />
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    </Pseudopotential>
    <Pseudopotential symbol="K">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Potassium</Name>
        <Atomic_number>19</Atomic_number>
        <Number_of_replaced_protons>18</Number_of_replaced_protons>
        <Effective_core_charge>1</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>5.46842198</Exp>
            </Local_component>
            <Local_component>
                <Coeff>5.46842198</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.45438113</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-7.43169289</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.86173842</Exp>
            </Local_component>
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                <Coeff>34.84862909</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.98715169</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>33.69024309</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.75016011</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>K(0) 4s1</Valence-Configuration>
            <pp_energy>-0.14772045</pp_energy>
            <ae_energy>-0.14772430</ae_energy>
            <diff>0.00000385</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 4p1</Valence-Configuration>
            <pp_energy>-0.09562615</pp_energy>
            <ae_energy>-0.09558129</ae_energy>
            <diff>-0.00004486</diff>
            <pp_excitation_energy_eV>1.4176</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.4190</ae_excitation_energy_eV>
            <diff_eV>-0.0013</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 3d1</Valence-Configuration>
            <pp_energy>-0.05778403</pp_energy>
            <ae_energy>-0.05809078</ae_energy>
            <diff>0.00030675</diff>
            <pp_excitation_energy_eV>2.4474</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.4392</ae_excitation_energy_eV>
            <diff_eV>0.0082</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 5s1</Valence-Configuration>
            <pp_energy>-0.06110737</pp_energy>
            <ae_energy>-0.06109370</ae_energy>
            <diff>-0.00001367</diff>
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            <ae_excitation_energy_eV>2.3575</ae_excitation_energy_eV>
            <diff_eV>-0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 5p1</Valence-Configuration>
            <pp_energy>-0.04547244</pp_energy>
            <ae_energy>-0.04557061</ae_energy>
            <diff>0.00009817</diff>
            <pp_excitation_energy_eV>2.7825</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.7799</ae_excitation_energy_eV>
            <diff_eV>0.0026</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 4d1</Valence-Configuration>
            <pp_energy>-0.03271046</pp_energy>
            <ae_energy>-0.03284061</ae_energy>
            <diff>0.00013015</diff>
            <pp_excitation_energy_eV>3.1298</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.1263</ae_excitation_energy_eV>
            <diff_eV>0.0034</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 6s1</Valence-Configuration>
            <pp_energy>-0.03343582</pp_energy>
            <ae_energy>-0.03343446</ae_energy>
            <diff>-0.00000136</diff>
            <pp_excitation_energy_eV>3.1100</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.1102</ae_excitation_energy_eV>
            <diff_eV>-0.0001</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 6p1</Valence-Configuration>
            <pp_energy>-0.02671126</pp_energy>
            <ae_energy>-0.02677583</ae_energy>
            <diff>0.00006457</diff>
            <pp_excitation_energy_eV>3.2930</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.2914</ae_excitation_energy_eV>
            <diff_eV>0.0017</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 5d1</Valence-Configuration>
            <pp_energy>-0.02088804</pp_energy>
            <ae_energy>-0.02000237</ae_energy>
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            <ae_excitation_energy_eV>3.4757</ae_excitation_energy_eV>
            <diff_eV>-0.0242</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.147527</HF-Energy>
            <CCSD_T_Energy>-0.147527</CCSD_T_Energy>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Ca(0) 5s2</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Ca(+) 4p1</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Ca(0) 4s1_4p1</Valence-Configuration>
            <pp_energy>-0.54641754</pp_energy>
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            <ae_excitation_energy_eV>1.6475</ae_excitation_energy_eV>
            <diff_eV>-0.0205</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ca(0) 4s1_3d1</Valence-Configuration>
            <pp_energy>-0.51521016</pp_energy>
            <ae_energy>-0.51465147</ae_energy>
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            <ae_excitation_energy_eV>2.4879</ae_excitation_energy_eV>
            <diff_eV>-0.0116</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ca(0) 4s1_4f1</Valence-Configuration>
            <pp_energy>-0.44818173</pp_energy>
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            <ae_excitation_energy_eV>4.2878</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ca(0) 4s1_5p1</Valence-Configuration>
            <pp_energy>-0.46917559</pp_energy>
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            <ae_excitation_energy_eV>3.7187</ae_excitation_energy_eV>
            <diff_eV>0.0103</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ca(0) 4s1_5f1</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ca(0) 4s1_4d1</Valence-Configuration>
            <pp_energy>-0.46215848</pp_energy>
            <ae_energy>-0.46156409</ae_energy>
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            <ae_excitation_energy_eV>3.9325</ae_excitation_energy_eV>
            <diff_eV>-0.0126</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ca(+) 4d1</Valence-Configuration>
            <pp_energy>-0.16869292</pp_energy>
            <ae_energy>-0.16906795</ae_energy>
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            <pp_excitation_energy_eV>11.9060</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.8923</ae_excitation_energy_eV>
            <diff_eV>0.0138</diff_eV>
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            <HF-Energy>-1.733603</HF-Energy>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sc(0) 4s0_3d3</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sc(2+) 4s0_3d0_4f1</Valence-Configuration>
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            <ae_energy>-45.00970802</ae_energy>
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            <ae_excitation_energy_eV>33.6453</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sc(-) 4s2_3d2</Valence-Configuration>
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            <ae_energy>-46.17160304</ae_energy>
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                <Basis-term Coeff="2.45280971888" Exp="0.2" /><Basis-term Coeff="-3.24564516019" Exp="0.4" /><Basis-term Coeff="1.93060946583" Exp="0.8" /><Basis-term Coeff="-1.33401826265" Exp="1.6" /><Basis-term Coeff="0.68809870085" Exp="3.2" /><Basis-term Coeff="-0.173353952721" Exp="6.4" /><Basis-term Coeff="0.053923634724" Exp="12.8" /><Basis-term Coeff="-0.0216287153069" Exp="25.6" /><Basis-term Coeff="0.00549079511188" Exp="51.2" /><Basis-term Coeff="-0.00069459906291" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.486455730089" Exp="0.2" /><Basis-term Coeff="2.74769920231" Exp="0.4" /><Basis-term Coeff="-2.37080393809" Exp="0.8" /><Basis-term Coeff="-0.175032619168" Exp="1.6" /><Basis-term Coeff="0.0689941942918" Exp="3.2" /><Basis-term Coeff="0.418145312946" Exp="6.4" /><Basis-term Coeff="-0.172165492294" Exp="12.8" /><Basis-term Coeff="0.0341393974777" Exp="25.6" /><Basis-term Coeff="-0.00731562766946" Exp="51.2" /><Basis-term Coeff="0.000872422134997" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.59544941529" Exp="0.2" /><Basis-term Coeff="-2.29640174938" Exp="0.4" /><Basis-term Coeff="-1.03863241143" Exp="0.8" /><Basis-term Coeff="3.16114797457" Exp="1.6" /><Basis-term Coeff="-1.02480224285" Exp="3.2" /><Basis-term Coeff="-0.254730799308" Exp="6.4" /><Basis-term Coeff="0.0726824513567" Exp="12.8" /><Basis-term Coeff="0.0151456575119" Exp="25.6" /><Basis-term Coeff="-0.00315017053072" Exp="51.2" /><Basis-term Coeff="0.000381340376891" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.965785598352" Exp="0.2" /><Basis-term Coeff="4.67623840012" Exp="0.4" /><Basis-term Coeff="-7.52312394304" Exp="0.8" /><Basis-term Coeff="5.10453219175" Exp="1.6" /><Basis-term Coeff="-0.758075550679" Exp="3.2" /><Basis-term Coeff="-0.0100884605754" Exp="6.4" /><Basis-term Coeff="-0.479178173224" Exp="12.8" /><Basis-term Coeff="0.283753507634" Exp="25.6" /><Basis-term Coeff="-0.0503026495832" Exp="51.2" /><Basis-term Coeff="0.00562388522281" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.35442943893" Exp="0.2" /><Basis-term Coeff="-5.47144653728" Exp="0.4" /><Basis-term Coeff="9.3649003098" Exp="0.8" /><Basis-term Coeff="-11.8862730722" Exp="1.6" /><Basis-term Coeff="8.93326187307" Exp="3.2" /><Basis-term Coeff="-1.66184843055" Exp="6.4" /><Basis-term Coeff="-1.62491103" Exp="12.8" /><Basis-term Coeff="0.945718482948" Exp="25.6" /><Basis-term Coeff="-0.14681573134" Exp="51.2" /><Basis-term Coeff="0.0154004702814" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0135" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.0330736647745" Exp="0.2" /><Basis-term Coeff="0.324933052861" Exp="0.4" /><Basis-term Coeff="0.340229352642" Exp="0.8" /><Basis-term Coeff="0.41881150454" Exp="1.6" /><Basis-term Coeff="0.0160922586256" Exp="3.2" /><Basis-term Coeff="-0.0749639727553" Exp="6.4" /><Basis-term Coeff="0.0108572289841" Exp="12.8" /><Basis-term Coeff="-0.00149014522712" Exp="25.6" /><Basis-term Coeff="0.000208614879883" Exp="51.2" /><Basis-term Coeff="-1.6892162749e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.239160535424" Exp="0.2" /><Basis-term Coeff="0.191448837218" Exp="0.4" /><Basis-term Coeff="-0.136496364988" Exp="0.8" /><Basis-term Coeff="-0.487016522915" Exp="1.6" /><Basis-term Coeff="-0.0414802679662" Exp="3.2" /><Basis-term Coeff="0.0779454430008" Exp="6.4" /><Basis-term Coeff="-0.01229268348" Exp="12.8" /><Basis-term Coeff="0.00168695311747" Exp="25.6" /><Basis-term Coeff="-0.000235842944993" Exp="51.2" /><Basis-term Coeff="1.90781012226e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.503000784969" Exp="0.2" /><Basis-term Coeff="0.576538675149" Exp="0.4" /><Basis-term Coeff="0.616829619817" Exp="0.8" /><Basis-term Coeff="-1.1889086734" Exp="1.6" /><Basis-term Coeff="-0.102908732816" Exp="3.2" /><Basis-term Coeff="0.151221045365" Exp="6.4" /><Basis-term Coeff="-0.0215780446077" Exp="12.8" /><Basis-term Coeff="0.00327198789784" Exp="25.6" /><Basis-term Coeff="-0.000475240125548" Exp="51.2" /><Basis-term Coeff="3.91214478193e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-1.47707274539" Exp="0.2" /><Basis-term Coeff="-1.10066360951" Exp="0.4" /><Basis-term Coeff="2.79052198214" Exp="0.8" /><Basis-term Coeff="-0.896769308094" Exp="1.6" /><Basis-term Coeff="-1.05904566246" Exp="3.2" /><Basis-term Coeff="0.396835677564" Exp="6.4" /><Basis-term Coeff="-0.0490111726943" Exp="12.8" /><Basis-term Coeff="0.00825819606287" Exp="25.6" /><Basis-term Coeff="-0.00123991358524" Exp="51.2" /><Basis-term Coeff="0.000103526727293" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-3.41157199393" Exp="0.2" /><Basis-term Coeff="2.640657942" Exp="0.4" /><Basis-term Coeff="0.932417114659" Exp="0.8" /><Basis-term Coeff="-3.75194693326" Exp="1.6" /><Basis-term Coeff="2.97175605149" Exp="3.2" /><Basis-term Coeff="-0.418612453253" Exp="6.4" /><Basis-term Coeff="-0.0319563071069" Exp="12.8" /><Basis-term Coeff="0.00283644021657" Exp="25.6" /><Basis-term Coeff="-0.000336985811494" Exp="51.2" /><Basis-term Coeff="2.54330872462e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="6.39772859099" Exp="0.2" /><Basis-term Coeff="-10.9108207747" Exp="0.4" /><Basis-term Coeff="10.7537450928" Exp="0.8" /><Basis-term Coeff="-6.53554197101" Exp="1.6" /><Basis-term Coeff="1.24096073608" Exp="3.2" /><Basis-term Coeff="1.45519421787" Exp="6.4" /><Basis-term Coeff="-0.602368780007" Exp="12.8" /><Basis-term Coeff="0.0787451538075" Exp="25.6" /><Basis-term Coeff="-0.010860289518" Exp="51.2" /><Basis-term Coeff="0.000874058686166" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.090" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.449888298571" Exp="0.2" /><Basis-term Coeff="0.154750487856" Exp="0.4" /><Basis-term Coeff="0.278074075909" Exp="0.8" /><Basis-term Coeff="0.20680182033" Exp="1.6" /><Basis-term Coeff="0.141542876187" Exp="3.2" /><Basis-term Coeff="0.0296445613548" Exp="6.4" /><Basis-term Coeff="-0.000265367534435" Exp="12.8" /><Basis-term Coeff="4.78544193766e-06" Exp="25.6" /><Basis-term Coeff="5.7979957003e-07" Exp="51.2" /><Basis-term Coeff="-6.24027769077e-08" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.744839768045" Exp="0.2" /><Basis-term Coeff="-0.153031833012" Exp="0.4" /><Basis-term Coeff="-0.162810333888" Exp="0.8" /><Basis-term Coeff="-0.4039777228" Exp="1.6" /><Basis-term Coeff="-0.205608942147" Exp="3.2" /><Basis-term Coeff="-0.0178286412426" Exp="6.4" /><Basis-term Coeff="-0.000229137124424" Exp="12.8" /><Basis-term Coeff="4.66279713259e-05" Exp="25.6" /><Basis-term Coeff="-5.43546852256e-06" Exp="51.2" /><Basis-term Coeff="3.29827762011e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.317638003169" Exp="0.2" /><Basis-term Coeff="0.82192770864" Exp="0.4" /><Basis-term Coeff="0.226047049554" Exp="0.8" /><Basis-term Coeff="-0.455631505127" Exp="1.6" /><Basis-term Coeff="-0.347738155642" Exp="3.2" /><Basis-term Coeff="0.0370321745875" Exp="6.4" /><Basis-term Coeff="-0.00354637184325" Exp="12.8" /><Basis-term Coeff="0.000483708062104" Exp="25.6" /><Basis-term Coeff="-5.28991616013e-05" Exp="51.2" /><Basis-term Coeff="3.15671783326e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.445819349441" Exp="0.2" /><Basis-term Coeff="-1.72943375728" Exp="0.4" /><Basis-term Coeff="2.05690627231" Exp="0.8" /><Basis-term Coeff="-0.24925253057" Exp="1.6" /><Basis-term Coeff="-0.784944094905" Exp="3.2" /><Basis-term Coeff="-0.0260680181588" Exp="6.4" /><Basis-term Coeff="-0.00487418298443" Exp="12.8" /><Basis-term Coeff="0.000770170930522" Exp="25.6" /><Basis-term Coeff="-8.82110508915e-05" Exp="51.2" /><Basis-term Coeff="5.36784395828e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-1.75165189018" Exp="0.2" /><Basis-term Coeff="2.54222360762" Exp="0.4" /><Basis-term Coeff="-1.06248419652" Exp="0.8" /><Basis-term Coeff="-0.611620057525" Exp="1.6" /><Basis-term Coeff="0.45229434894" Exp="3.2" /><Basis-term Coeff="0.372651754626" Exp="6.4" /><Basis-term Coeff="-0.00952410846774" Exp="12.8" /><Basis-term Coeff="0.000948237551017" Exp="25.6" /><Basis-term Coeff="-9.07430001053e-05" Exp="51.2" /><Basis-term Coeff="5.07999245999e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.028" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.3507746756" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.7509698868" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.1519576311" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.2000000000" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.0860402584" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.7091295719" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.5000000000" />
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            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.1879000664" />
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            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.0000000000" />
            </Contraction>
            <Contraction Angular_momentum="i" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.0000000000" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Ti">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Titanium</Name>
        <Atomic_number>22</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>12</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>12.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.85755224</Exp>
            </Local_component>
            <Local_component>
                <Coeff>22.29062683</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.30638246</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-41.26280518</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.70879079</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>96.94231089</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>8.03040157</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>38.01641313</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>5.93291405</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ti(0) 4s2_3d2</Valence-Configuration>
            <pp_energy>-57.69985035</pp_energy>
            <ae_energy>-57.69969573</ae_energy>
            <diff>-0.00015462</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(-) 4s2_3d3</Valence-Configuration>
            <pp_energy>-57.63735325</pp_energy>
            <ae_energy>-57.63736194</ae_energy>
            <diff>0.00000869</diff>
            <pp_excitation_energy_eV>1.7007</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.6963</ae_excitation_energy_eV>
            <diff_eV>0.0044</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(4+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-54.52960985</pp_energy>
            <ae_energy>-54.52951170</ae_energy>
            <diff>-0.00009815</diff>
            <pp_excitation_energy_eV>86.2721</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>86.2705</ae_excitation_energy_eV>
            <diff_eV>0.0015</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(5+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-50.91591393</pp_energy>
            <ae_energy>-50.91598227</ae_energy>
            <diff>0.00006834</diff>
            <pp_excitation_energy_eV>184.6119</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>184.6059</ae_excitation_energy_eV>
            <diff_eV>0.0061</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(+) 4s1_3d2</Valence-Configuration>
            <pp_energy>-57.48534209</pp_energy>
            <ae_energy>-57.48521591</ae_energy>
            <diff>-0.00012618</diff>
            <pp_excitation_energy_eV>5.8374</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.8367</ae_excitation_energy_eV>
            <diff_eV>0.0008</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(2+) 4s0_3d2</Valence-Configuration>
            <pp_energy>-57.01822955</pp_energy>
            <ae_energy>-57.01787969</ae_energy>
            <diff>-0.00034986</diff>
            <pp_excitation_energy_eV>18.5490</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.5543</ae_excitation_energy_eV>
            <diff_eV>-0.0053</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(3+) 4s0_3d1</Valence-Configuration>
            <pp_energy>-56.08022344</pp_energy>
            <ae_energy>-56.08047019</ae_energy>
            <diff>0.00024675</diff>
            <pp_excitation_energy_eV>44.0751</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>44.0641</ae_excitation_energy_eV>
            <diff_eV>0.0109</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(0) 4s1_3d3</Valence-Configuration>
            <pp_energy>-57.63570118</pp_energy>
            <ae_energy>-57.63582217</ae_energy>
            <diff>0.00012099</diff>
            <pp_excitation_energy_eV>1.7457</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.7382</ae_excitation_energy_eV>
            <diff_eV>0.0075</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(2+) 4s0_3d1_4f1</Valence-Configuration>
            <pp_energy>-56.36287955</pp_energy>
            <ae_energy>-56.36326113</ae_energy>
            <diff>0.00038158</diff>
            <pp_excitation_energy_eV>36.3831</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>36.3685</ae_excitation_energy_eV>
            <diff_eV>0.0146</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(2+) 4s0_3d1_5p1</Valence-Configuration>
            <pp_energy>-56.40907275</pp_energy>
            <ae_energy>-56.40880525</ae_energy>
            <diff>-0.00026750</diff>
            <pp_excitation_energy_eV>35.1261</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>35.1291</ae_excitation_energy_eV>
            <diff_eV>-0.0031</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(2+) 4s0_3d3</Valence-Configuration>
            <pp_energy>-57.44421735</pp_energy>
            <ae_energy>-57.44448615</ae_energy>
            <diff>0.00026880</diff>
            <pp_excitation_energy_eV>6.9566</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.9450</ae_excitation_energy_eV>
            <diff_eV>0.0115</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-57.73600501</SA-MCSCF-Energy>
            <CISD-Energy>-58.12704000</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0144660769102" Exp="0.2" /><Basis-term Coeff="0.289950056115" Exp="0.4" /><Basis-term Coeff="0.495852542505" Exp="0.8" /><Basis-term Coeff="0.574043550778" Exp="1.6" /><Basis-term Coeff="-0.267189589046" Exp="3.2" /><Basis-term Coeff="-0.379589168797" Exp="6.4" /><Basis-term Coeff="0.162790954047" Exp="12.8" /><Basis-term Coeff="-0.029219175328" Exp="25.6" /><Basis-term Coeff="0.00469850370091" Exp="51.2" /><Basis-term Coeff="-0.000504154330713" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.45631023811" Exp="0.2" /><Basis-term Coeff="-3.10571331051" Exp="0.4" /><Basis-term Coeff="1.82777654254" Exp="0.8" /><Basis-term Coeff="-1.30042571584" Exp="1.6" /><Basis-term Coeff="0.611262763448" Exp="3.2" /><Basis-term Coeff="-0.125671858479" Exp="6.4" /><Basis-term Coeff="0.0470155949953" Exp="12.8" /><Basis-term Coeff="-0.0215707391221" Exp="25.6" /><Basis-term Coeff="0.0054972147821" Exp="51.2" /><Basis-term Coeff="-0.000694406022862" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.753895321103" Exp="0.2" /><Basis-term Coeff="3.01772134819" Exp="0.4" /><Basis-term Coeff="-2.12167728665" Exp="0.8" /><Basis-term Coeff="-0.344599815129" Exp="1.6" /><Basis-term Coeff="-0.14709639978" Exp="3.2" /><Basis-term Coeff="0.543394272389" Exp="6.4" /><Basis-term Coeff="-0.161589788091" Exp="12.8" /><Basis-term Coeff="0.0216760505626" Exp="25.6" /><Basis-term Coeff="-0.00526079665681" Exp="51.2" /><Basis-term Coeff="0.000649780143601" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.45062376489" Exp="0.2" /><Basis-term Coeff="-1.35454682157" Exp="0.4" /><Basis-term Coeff="-2.19536514851" Exp="0.8" /><Basis-term Coeff="3.35457462549" Exp="1.6" /><Basis-term Coeff="-0.693227290915" Exp="3.2" /><Basis-term Coeff="-0.29042023507" Exp="6.4" /><Basis-term Coeff="-0.0411960855834" Exp="12.8" /><Basis-term Coeff="0.0655721917367" Exp="25.6" /><Basis-term Coeff="-0.0112117888" Exp="51.2" /><Basis-term Coeff="0.00125455622738" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0150" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.020139" Exp="10.379118" /><Basis-term Coeff="-0.041713" Exp="7.983937" /><Basis-term Coeff="-0.055348" Exp="6.14149" /><Basis-term Coeff="0.30288" Exp="2.303689" /><Basis-term Coeff="0.469056" Exp="1.071753" /><Basis-term Coeff="0.321537" Exp="0.48988" /><Basis-term Coeff="0.059823" Exp="0.20324" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.026727" Exp="10.379118" /><Basis-term Coeff="0.06291" Exp="7.983937" /><Basis-term Coeff="0.030277" Exp="6.14149" /><Basis-term Coeff="-0.360398" Exp="2.303689" /><Basis-term Coeff="-0.351747" Exp="1.071753" /><Basis-term Coeff="0.285495" Exp="0.48988" /><Basis-term Coeff="0.2092" Exp="0.20324" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.027196" Exp="10.379118" /><Basis-term Coeff="0.046963" Exp="7.983937" /><Basis-term Coeff="0.132917" Exp="6.14149" /><Basis-term Coeff="-0.967489" Exp="2.303689" /><Basis-term Coeff="-0.04957" Exp="1.071753" /><Basis-term Coeff="1.032371" Exp="0.48988" /><Basis-term Coeff="0.339639" Exp="0.20324" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.454481" Exp="10.379118" /><Basis-term Coeff="1.48315" Exp="7.983937" /><Basis-term Coeff="-1.151116" Exp="6.14149" /><Basis-term Coeff="-1.513356" Exp="2.303689" /><Basis-term Coeff="2.250354" Exp="1.071753" /><Basis-term Coeff="-0.35375" Exp="0.48988" /><Basis-term Coeff="-1.724932" Exp="0.20324" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="1">
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            <Contraction Angular_momentum="f" nterms="1">
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            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
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            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
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        </Basis-set>
        <Basis-set name="vqz">
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            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="1">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="1">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="1">
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            <Contraction Angular_momentum="f" nterms="1">
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            <Contraction Angular_momentum="f" nterms="1">
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            <Contraction Angular_momentum="f" nterms="1">
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            <Contraction Angular_momentum="g" nterms="1">
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            <Contraction Angular_momentum="g" nterms="1">
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            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.5580847263" />
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        <Basis-set name="v5z">
            <SA-MCSCF-Energy>-57.73616327</SA-MCSCF-Energy>
            <CISD-Energy>-58.16275213</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0144660769102" Exp="0.2" /><Basis-term Coeff="0.289950056115" Exp="0.4" /><Basis-term Coeff="0.495852542505" Exp="0.8" /><Basis-term Coeff="0.574043550778" Exp="1.6" /><Basis-term Coeff="-0.267189589046" Exp="3.2" /><Basis-term Coeff="-0.379589168797" Exp="6.4" /><Basis-term Coeff="0.162790954047" Exp="12.8" /><Basis-term Coeff="-0.029219175328" Exp="25.6" /><Basis-term Coeff="0.00469850370091" Exp="51.2" /><Basis-term Coeff="-0.000504154330713" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.45631023811" Exp="0.2" /><Basis-term Coeff="-3.10571331051" Exp="0.4" /><Basis-term Coeff="1.82777654254" Exp="0.8" /><Basis-term Coeff="-1.30042571584" Exp="1.6" /><Basis-term Coeff="0.611262763448" Exp="3.2" /><Basis-term Coeff="-0.125671858479" Exp="6.4" /><Basis-term Coeff="0.0470155949953" Exp="12.8" /><Basis-term Coeff="-0.0215707391221" Exp="25.6" /><Basis-term Coeff="0.0054972147821" Exp="51.2" /><Basis-term Coeff="-0.000694406022862" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.39797568418" Exp="0.2" /><Basis-term Coeff="5.15993969418" Exp="0.4" /><Basis-term Coeff="-7.0044698499" Exp="0.8" /><Basis-term Coeff="3.88312946656" Exp="1.6" /><Basis-term Coeff="-0.245727740233" Exp="3.2" /><Basis-term Coeff="0.358192256694" Exp="6.4" /><Basis-term Coeff="-0.858471744604" Exp="12.8" /><Basis-term Coeff="0.403388153355" Exp="25.6" /><Basis-term Coeff="-0.0643653761942" Exp="51.2" /><Basis-term Coeff="0.00696476841579" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.25426665259" Exp="0.2" /><Basis-term Coeff="-5.64664251696" Exp="0.4" /><Basis-term Coeff="9.61689214712" Exp="0.8" /><Basis-term Coeff="-11.1886060653" Exp="1.6" /><Basis-term Coeff="6.84510197091" Exp="3.2" /><Basis-term Coeff="0.498146080102" Exp="6.4" /><Basis-term Coeff="-2.59914045907" Exp="12.8" /><Basis-term Coeff="1.13133788575" Exp="25.6" /><Basis-term Coeff="-0.160259686724" Exp="51.2" /><Basis-term Coeff="0.0163641378414" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
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            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.020139" Exp="10.379118" /><Basis-term Coeff="-0.041713" Exp="7.983937" /><Basis-term Coeff="-0.055348" Exp="6.14149" /><Basis-term Coeff="0.30288" Exp="2.303689" /><Basis-term Coeff="0.469056" Exp="1.071753" /><Basis-term Coeff="0.321537" Exp="0.48988" /><Basis-term Coeff="0.059823" Exp="0.20324" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.026727" Exp="10.379118" /><Basis-term Coeff="0.06291" Exp="7.983937" /><Basis-term Coeff="0.030277" Exp="6.14149" /><Basis-term Coeff="-0.360398" Exp="2.303689" /><Basis-term Coeff="-0.351747" Exp="1.071753" /><Basis-term Coeff="0.285495" Exp="0.48988" /><Basis-term Coeff="0.2092" Exp="0.20324" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.027196" Exp="10.379118" /><Basis-term Coeff="0.046963" Exp="7.983937" /><Basis-term Coeff="0.132917" Exp="6.14149" /><Basis-term Coeff="-0.967489" Exp="2.303689" /><Basis-term Coeff="-0.04957" Exp="1.071753" /><Basis-term Coeff="1.032371" Exp="0.48988" /><Basis-term Coeff="0.339639" Exp="0.20324" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.454481" Exp="10.379118" /><Basis-term Coeff="1.48315" Exp="7.983937" /><Basis-term Coeff="-1.151116" Exp="6.14149" /><Basis-term Coeff="-1.513356" Exp="2.303689" /><Basis-term Coeff="2.250354" Exp="1.071753" /><Basis-term Coeff="-0.35375" Exp="0.48988" /><Basis-term Coeff="-1.724932" Exp="0.20324" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="1.620289" Exp="10.379118" /><Basis-term Coeff="-5.832172" Exp="7.983937" /><Basis-term Coeff="5.768479" Exp="6.14149" /><Basis-term Coeff="-1.251463" Exp="2.303689" /><Basis-term Coeff="-1.431923" Exp="1.071753" /><Basis-term Coeff="3.248779" Exp="0.48988" /><Basis-term Coeff="-3.349661" Exp="0.20324" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.216531" Exp="10.379118" /><Basis-term Coeff="3.168675" Exp="7.983937" /><Basis-term Coeff="-5.448113" Exp="6.14149" /><Basis-term Coeff="5.360085" Exp="2.303689" /><Basis-term Coeff="-6.146481" Exp="1.071753" /><Basis-term Coeff="4.948568" Exp="0.48988" /><Basis-term Coeff="-3.238958" Exp="0.20324" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.337436753274" Exp="0.2" /><Basis-term Coeff="0.197661699531" Exp="0.4" /><Basis-term Coeff="0.284337201568" Exp="0.8" /><Basis-term Coeff="0.23511419906" Exp="1.6" /><Basis-term Coeff="0.182736729429" Exp="3.2" /><Basis-term Coeff="0.0569243862016" Exp="6.4" /><Basis-term Coeff="0.000752551027247" Exp="12.8" /><Basis-term Coeff="-9.00493837982e-05" Exp="25.6" /><Basis-term Coeff="9.38345817443e-06" Exp="51.2" /><Basis-term Coeff="-5.47836240345e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.735366211113" Exp="0.2" /><Basis-term Coeff="-0.0264076671008" Exp="0.4" /><Basis-term Coeff="-0.103033693402" Exp="0.8" /><Basis-term Coeff="-0.351913678992" Exp="1.6" /><Basis-term Coeff="-0.26570240194" Exp="3.2" /><Basis-term Coeff="-0.0479132941978" Exp="6.4" /><Basis-term Coeff="-0.000591941563164" Exp="12.8" /><Basis-term Coeff="6.105013467e-05" Exp="25.6" /><Basis-term Coeff="-5.78991869964e-06" Exp="51.2" /><Basis-term Coeff="3.2027149981e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.669316710199" Exp="0.2" /><Basis-term Coeff="0.98746131371" Exp="0.4" /><Basis-term Coeff="0.252143186879" Exp="0.8" /><Basis-term Coeff="-0.245980762809" Exp="1.6" /><Basis-term Coeff="-0.50350020757" Exp="3.2" /><Basis-term Coeff="-0.000743349899093" Exp="6.4" /><Basis-term Coeff="-0.00172055554537" Exp="12.8" /><Basis-term Coeff="0.00023279595396" Exp="25.6" /><Basis-term Coeff="-2.53267766917e-05" Exp="51.2" /><Basis-term Coeff="1.50720324442e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.538762855346" Exp="0.2" /><Basis-term Coeff="-1.7300176171" Exp="0.4" /><Basis-term Coeff="1.45703061664" Exp="0.8" /><Basis-term Coeff="0.49599814304" Exp="1.6" /><Basis-term Coeff="-0.911605231162" Exp="3.2" /><Basis-term Coeff="-0.152827703316" Exp="6.4" /><Basis-term Coeff="-0.00571262170949" Exp="12.8" /><Basis-term Coeff="0.000772578093704" Exp="25.6" /><Basis-term Coeff="-8.44952952996e-05" Exp="51.2" /><Basis-term Coeff="5.04483320455e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="1.90234811491" Exp="0.2" /><Basis-term Coeff="-2.14988405543" Exp="0.4" /><Basis-term Coeff="0.344701922995" Exp="0.8" /><Basis-term Coeff="0.727145707947" Exp="1.6" /><Basis-term Coeff="0.0731374587004" Exp="3.2" /><Basis-term Coeff="-0.708221167113" Exp="6.4" /><Basis-term Coeff="-0.00576750198392" Exp="12.8" /><Basis-term Coeff="0.000700327483815" Exp="25.6" /><Basis-term Coeff="-7.44761431664e-05" Exp="51.2" /><Basis-term Coeff="4.40158044477e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0350" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.4129360318" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.3189742565" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.2189884186" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.0000000000" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.1988886595" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.1187531948" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.2000000000" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.5580847263" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.0000000000" />
            </Contraction>
            <Contraction Angular_momentum="i" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.0000000000" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="V">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Vanadium</Name>
        <Atomic_number>23</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>13</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>13.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>2.16361754</Exp>
            </Local_component>
            <Local_component>
                <Coeff>28.12702797</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>4.07901780</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-48.27656329</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.21436396</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>96.23226580</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>8.44326050</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>41.58043539</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>6.53136059</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>V(0) 4s2_3d3</Valence-Configuration>
            <pp_energy>-70.95810143</pp_energy>
            <ae_energy>-70.95753401</ae_energy>
            <diff>-0.00056742</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(6+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-60.57067116</pp_energy>
            <ae_energy>-60.57066563</ae_energy>
            <diff>-0.00000553</diff>
            <pp_excitation_energy_eV>282.6742</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>282.6589</ae_excitation_energy_eV>
            <diff_eV>0.0153</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(5+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-65.25005361</pp_energy>
            <ae_energy>-65.24996404</ae_energy>
            <diff>-0.00008957</diff>
            <pp_excitation_energy_eV>155.3337</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>155.3207</ae_excitation_energy_eV>
            <diff_eV>0.0130</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(1+) 4s1_3d3</Valence-Configuration>
            <pp_energy>-70.73302900</pp_energy>
            <ae_energy>-70.73261198</ae_energy>
            <diff>-0.00041702</diff>
            <pp_excitation_energy_eV>6.1249</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.1208</ae_excitation_energy_eV>
            <diff_eV>0.0041</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(2+) 4s0_3d3</Valence-Configuration>
            <pp_energy>-70.24391349</pp_energy>
            <ae_energy>-70.24361778</ae_energy>
            <diff>-0.00029571</diff>
            <pp_excitation_energy_eV>19.4353</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.4279</ae_excitation_energy_eV>
            <diff_eV>0.0074</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(3+) 4s0_3d2</Valence-Configuration>
            <pp_energy>-69.24448908</pp_energy>
            <ae_energy>-69.24505652</ae_energy>
            <diff>0.00056744</diff>
            <pp_excitation_energy_eV>46.6327</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>46.6018</ae_excitation_energy_eV>
            <diff_eV>0.0309</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(1+) 4s0_3d3_4f1</Valence-Configuration>
            <pp_energy>-70.36914307</pp_energy>
            <ae_energy>-70.36889135</ae_energy>
            <diff>-0.00025172</diff>
            <pp_excitation_energy_eV>16.0274</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.0188</ae_excitation_energy_eV>
            <diff_eV>0.0086</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(2+) 4s0_3d2_5p1</Valence-Configuration>
            <pp_energy>-69.58201954</pp_energy>
            <ae_energy>-69.58162240</ae_energy>
            <diff>-0.00039714</diff>
            <pp_excitation_energy_eV>37.4475</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>37.4428</ae_excitation_energy_eV>
            <diff_eV>0.0046</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(0) 4s1_3d4</Valence-Configuration>
            <pp_energy>-70.90488673</pp_energy>
            <ae_energy>-70.90509617</ae_energy>
            <diff>0.00020944</diff>
            <pp_excitation_energy_eV>1.4481</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.4270</ae_excitation_energy_eV>
            <diff_eV>0.0211</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(1+) 4s0_3d4</Valence-Configuration>
            <pp_energy>-70.70524439</pp_energy>
            <ae_energy>-70.70570812</ae_energy>
            <diff>0.00046373</diff>
            <pp_excitation_energy_eV>6.8810</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.8530</ae_excitation_energy_eV>
            <diff_eV>0.0281</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(2+) 4s1_3d2</Valence-Configuration>
            <pp_energy>-70.08520263</pp_energy>
            <ae_energy>-70.08599778</ae_energy>
            <diff>0.00079515</diff>
            <pp_excitation_energy_eV>23.7543</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>23.7172</ae_excitation_energy_eV>
            <diff_eV>0.0371</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(-) 4s2_3d4</Valence-Configuration>
            <pp_energy>-70.90624784</pp_energy>
            <ae_energy>-70.90635135</ae_energy>
            <diff>0.00010351</diff>
            <pp_excitation_energy_eV>1.4111</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.3928</ae_excitation_energy_eV>
            <diff_eV>0.0183</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-71.03996352</SA-MCSCF-Energy>
            <CISD-Energy>-71.46798244</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.019256642012" Exp="0.2" /><Basis-term Coeff="0.190844016782" Exp="0.4" /><Basis-term Coeff="0.521789811818" Exp="0.8" /><Basis-term Coeff="0.551208941156" Exp="1.6" /><Basis-term Coeff="-0.060962025929" Exp="3.2" /><Basis-term Coeff="-0.484871465681" Exp="6.4" /><Basis-term Coeff="0.154526789943" Exp="12.8" /><Basis-term Coeff="-0.0198491300197" Exp="25.6" /><Basis-term Coeff="0.00264012845086" Exp="51.2" /><Basis-term Coeff="-0.000270884296623" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.43091913361" Exp="0.2" /><Basis-term Coeff="-2.94783565581" Exp="0.4" /><Basis-term Coeff="1.72832200837" Exp="0.8" /><Basis-term Coeff="-1.26157310662" Exp="1.6" /><Basis-term Coeff="0.537511171597" Exp="3.2" /><Basis-term Coeff="-0.0928583812336" Exp="6.4" /><Basis-term Coeff="0.0484579865484" Exp="12.8" /><Basis-term Coeff="-0.023488892425" Exp="25.6" /><Basis-term Coeff="0.00581687204145" Exp="51.2" /><Basis-term Coeff="-0.000727098473382" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.02567119528" Exp="0.2" /><Basis-term Coeff="3.17854127171" Exp="0.4" /><Basis-term Coeff="-1.77686244161" Exp="0.8" /><Basis-term Coeff="-0.487164442369" Exp="1.6" /><Basis-term Coeff="-0.381823388713" Exp="3.2" /><Basis-term Coeff="0.635263897501" Exp="6.4" /><Basis-term Coeff="-0.133942862967" Exp="12.8" /><Basis-term Coeff="0.00920138818076" Exp="25.6" /><Basis-term Coeff="-0.00384279980089" Exp="51.2" /><Basis-term Coeff="0.000508335534665" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.868688633194" Exp="0.2" /><Basis-term Coeff="0.251708382943" Exp="0.4" /><Basis-term Coeff="-3.66155970516" Exp="0.8" /><Basis-term Coeff="3.52224843198" Exp="1.6" /><Basis-term Coeff="-0.305162447835" Exp="3.2" /><Basis-term Coeff="-0.368118670716" Exp="6.4" /><Basis-term Coeff="-0.0947515542725" Exp="12.8" /><Basis-term Coeff="0.0786392593962" Exp="25.6" /><Basis-term Coeff="-0.0107808950151" Exp="51.2" /><Basis-term Coeff="0.00115475532727" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0160" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.003648" Exp="13.883264" /><Basis-term Coeff="-0.175046" Exp="6.174" /><Basis-term Coeff="0.155473" Exp="4.772897" /><Basis-term Coeff="0.346594" Exp="2.182411" /><Basis-term Coeff="0.44341" Exp="1.049492" /><Basis-term Coeff="0.263803" Exp="0.49268" /><Basis-term Coeff="0.042826" Exp="0.206309" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.004258" Exp="13.883264" /><Basis-term Coeff="0.186132" Exp="6.174" /><Basis-term Coeff="-0.192145" Exp="4.772897" /><Basis-term Coeff="-0.384477" Exp="2.182411" /><Basis-term Coeff="-0.232167" Exp="1.049492" /><Basis-term Coeff="0.303537" Exp="0.49268" /><Basis-term Coeff="0.26462" Exp="0.206309" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.007159" Exp="13.883264" /><Basis-term Coeff="-0.382858" Exp="6.174" /><Basis-term Coeff="0.418004" Exp="4.772897" /><Basis-term Coeff="0.934866" Exp="2.182411" /><Basis-term Coeff="-0.287782" Exp="1.049492" /><Basis-term Coeff="-0.927823" Exp="0.49268" /><Basis-term Coeff="-0.149248" Exp="0.206309" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.029428" Exp="13.883264" /><Basis-term Coeff="1.279254" Exp="6.174" /><Basis-term Coeff="-1.988262" Exp="4.772897" /><Basis-term Coeff="-0.56929" Exp="2.182411" /><Basis-term Coeff="2.090593" Exp="1.049492" /><Basis-term Coeff="-0.734301" Exp="0.49268" /><Basis-term Coeff="-1.405388" Exp="0.206309" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.249554662123" Exp="0.2" /><Basis-term Coeff="0.226074920628" Exp="0.4" /><Basis-term Coeff="0.269514277468" Exp="0.8" /><Basis-term Coeff="0.260388032658" Exp="1.6" /><Basis-term Coeff="0.20903141114" Exp="3.2" /><Basis-term Coeff="0.0887307243077" Exp="6.4" /><Basis-term Coeff="0.00469277504455" Exp="12.8" /><Basis-term Coeff="-0.000402007740074" Exp="25.6" /><Basis-term Coeff="3.72975109071e-05" Exp="51.2" /><Basis-term Coeff="-2.06881403922e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.686258210115" Exp="0.2" /><Basis-term Coeff="0.0919108610969" Exp="0.4" /><Basis-term Coeff="-0.0497445520536" Exp="0.8" /><Basis-term Coeff="-0.301580468785" Exp="1.6" /><Basis-term Coeff="-0.310261799604" Exp="3.2" /><Basis-term Coeff="-0.0884605427347" Exp="6.4" /><Basis-term Coeff="-0.00377264845353" Exp="12.8" /><Basis-term Coeff="0.000282880790813" Exp="25.6" /><Basis-term Coeff="-2.42991829711e-05" Exp="51.2" /><Basis-term Coeff="1.29173812789e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.919931060144" Exp="0.2" /><Basis-term Coeff="1.05553334568" Exp="0.4" /><Basis-term Coeff="0.227552556261" Exp="0.8" /><Basis-term Coeff="0.0178187736662" Exp="1.6" /><Basis-term Coeff="-0.605028631542" Exp="3.2" /><Basis-term Coeff="-0.0682826515796" Exp="6.4" /><Basis-term Coeff="-0.00194020434735" Exp="12.8" /><Basis-term Coeff="0.00010937852606" Exp="25.6" /><Basis-term Coeff="-7.70565998981e-06" Exp="51.2" /><Basis-term Coeff="3.60874652672e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0400" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.8500837088" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.8500837088" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.4171183109" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <SA-MCSCF-Energy>-71.04009292</SA-MCSCF-Energy>
            <CISD-Energy>-71.49984000</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.019256642012" Exp="0.2" /><Basis-term Coeff="0.190844016782" Exp="0.4" /><Basis-term Coeff="0.521789811818" Exp="0.8" /><Basis-term Coeff="0.551208941156" Exp="1.6" /><Basis-term Coeff="-0.060962025929" Exp="3.2" /><Basis-term Coeff="-0.484871465681" Exp="6.4" /><Basis-term Coeff="0.154526789943" Exp="12.8" /><Basis-term Coeff="-0.0198491300197" Exp="25.6" /><Basis-term Coeff="0.00264012845086" Exp="51.2" /><Basis-term Coeff="-0.000270884296623" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.43091913361" Exp="0.2" /><Basis-term Coeff="-2.94783565581" Exp="0.4" /><Basis-term Coeff="1.72832200837" Exp="0.8" /><Basis-term Coeff="-1.26157310662" Exp="1.6" /><Basis-term Coeff="0.537511171597" Exp="3.2" /><Basis-term Coeff="-0.0928583812336" Exp="6.4" /><Basis-term Coeff="0.0484579865484" Exp="12.8" /><Basis-term Coeff="-0.023488892425" Exp="25.6" /><Basis-term Coeff="0.00581687204145" Exp="51.2" /><Basis-term Coeff="-0.000727098473382" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.02567119528" Exp="0.2" /><Basis-term Coeff="3.17854127171" Exp="0.4" /><Basis-term Coeff="-1.77686244161" Exp="0.8" /><Basis-term Coeff="-0.487164442369" Exp="1.6" /><Basis-term Coeff="-0.381823388713" Exp="3.2" /><Basis-term Coeff="0.635263897501" Exp="6.4" /><Basis-term Coeff="-0.133942862967" Exp="12.8" /><Basis-term Coeff="0.00920138818076" Exp="25.6" /><Basis-term Coeff="-0.00384279980089" Exp="51.2" /><Basis-term Coeff="0.000508335534665" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.868688633194" Exp="0.2" /><Basis-term Coeff="0.251708382943" Exp="0.4" /><Basis-term Coeff="-3.66155970516" Exp="0.8" /><Basis-term Coeff="3.52224843198" Exp="1.6" /><Basis-term Coeff="-0.305162447835" Exp="3.2" /><Basis-term Coeff="-0.368118670716" Exp="6.4" /><Basis-term Coeff="-0.0947515542725" Exp="12.8" /><Basis-term Coeff="0.0786392593962" Exp="25.6" /><Basis-term Coeff="-0.0107808950151" Exp="51.2" /><Basis-term Coeff="0.00115475532727" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.42102860039" Exp="0.2" /><Basis-term Coeff="6.97415098009" Exp="0.4" /><Basis-term Coeff="-7.929157166" Exp="0.8" /><Basis-term Coeff="3.63578995221" Exp="1.6" /><Basis-term Coeff="-0.105750683098" Exp="3.2" /><Basis-term Coeff="0.705223505365" Exp="6.4" /><Basis-term Coeff="-1.07900121997" Exp="12.8" /><Basis-term Coeff="0.419924529178" Exp="25.6" /><Basis-term Coeff="-0.0529872431596" Exp="51.2" /><Basis-term Coeff="0.00545346911293" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0160" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.003648" Exp="13.883264" /><Basis-term Coeff="-0.175046" Exp="6.174" /><Basis-term Coeff="0.155473" Exp="4.772897" /><Basis-term Coeff="0.346594" Exp="2.182411" /><Basis-term Coeff="0.44341" Exp="1.049492" /><Basis-term Coeff="0.263803" Exp="0.49268" /><Basis-term Coeff="0.042826" Exp="0.206309" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.004258" Exp="13.883264" /><Basis-term Coeff="0.186132" Exp="6.174" /><Basis-term Coeff="-0.192145" Exp="4.772897" /><Basis-term Coeff="-0.384477" Exp="2.182411" /><Basis-term Coeff="-0.232167" Exp="1.049492" /><Basis-term Coeff="0.303537" Exp="0.49268" /><Basis-term Coeff="0.26462" Exp="0.206309" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.007159" Exp="13.883264" /><Basis-term Coeff="-0.382858" Exp="6.174" /><Basis-term Coeff="0.418004" Exp="4.772897" /><Basis-term Coeff="0.934866" Exp="2.182411" /><Basis-term Coeff="-0.287782" Exp="1.049492" /><Basis-term Coeff="-0.927823" Exp="0.49268" /><Basis-term Coeff="-0.149248" Exp="0.206309" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.029428" Exp="13.883264" /><Basis-term Coeff="1.279254" Exp="6.174" /><Basis-term Coeff="-1.988262" Exp="4.772897" /><Basis-term Coeff="-0.56929" Exp="2.182411" /><Basis-term Coeff="2.090593" Exp="1.049492" /><Basis-term Coeff="-0.734301" Exp="0.49268" /><Basis-term Coeff="-1.405388" Exp="0.206309" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.023729" Exp="13.883264" /><Basis-term Coeff="1.948424" Exp="6.174" /><Basis-term Coeff="-4.240938" Exp="4.772897" /><Basis-term Coeff="2.998392" Exp="2.182411" /><Basis-term Coeff="-0.327057" Exp="1.049492" /><Basis-term Coeff="-2.200438" Exp="0.49268" /><Basis-term Coeff="2.902526" Exp="0.206309" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.249554662123" Exp="0.2" /><Basis-term Coeff="0.226074920628" Exp="0.4" /><Basis-term Coeff="0.269514277468" Exp="0.8" /><Basis-term Coeff="0.260388032658" Exp="1.6" /><Basis-term Coeff="0.20903141114" Exp="3.2" /><Basis-term Coeff="0.0887307243077" Exp="6.4" /><Basis-term Coeff="0.00469277504455" Exp="12.8" /><Basis-term Coeff="-0.000402007740074" Exp="25.6" /><Basis-term Coeff="3.72975109071e-05" Exp="51.2" /><Basis-term Coeff="-2.06881403922e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.686258210115" Exp="0.2" /><Basis-term Coeff="0.0919108610969" Exp="0.4" /><Basis-term Coeff="-0.0497445520536" Exp="0.8" /><Basis-term Coeff="-0.301580468785" Exp="1.6" /><Basis-term Coeff="-0.310261799604" Exp="3.2" /><Basis-term Coeff="-0.0884605427347" Exp="6.4" /><Basis-term Coeff="-0.00377264845353" Exp="12.8" /><Basis-term Coeff="0.000282880790813" Exp="25.6" /><Basis-term Coeff="-2.42991829711e-05" Exp="51.2" /><Basis-term Coeff="1.29173812789e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.919931060144" Exp="0.2" /><Basis-term Coeff="1.05553334568" Exp="0.4" /><Basis-term Coeff="0.227552556261" Exp="0.8" /><Basis-term Coeff="0.0178187736662" Exp="1.6" /><Basis-term Coeff="-0.605028631542" Exp="3.2" /><Basis-term Coeff="-0.0682826515796" Exp="6.4" /><Basis-term Coeff="-0.00194020434735" Exp="12.8" /><Basis-term Coeff="0.00010937852606" Exp="25.6" /><Basis-term Coeff="-7.70565998981e-06" Exp="51.2" /><Basis-term Coeff="3.60874652672e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.0649581521123" Exp="0.2" /><Basis-term Coeff="-0.584165066128" Exp="0.4" /><Basis-term Coeff="0.0127764620635" Exp="0.8" /><Basis-term Coeff="1.52897040628" Exp="1.6" /><Basis-term Coeff="-1.17244872651" Exp="3.2" /><Basis-term Coeff="0.270854318044" Exp="6.4" /><Basis-term Coeff="0.0202204529505" Exp="12.8" /><Basis-term Coeff="-0.00191758924528" Exp="25.6" /><Basis-term Coeff="0.00018558364941" Exp="51.2" /><Basis-term Coeff="-1.04991675845e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0400" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.6096146356" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.2660448551" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.0349678993" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.8622995615" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.4931354523" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.9433965683" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Cr">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Chromium</Name>
        <Atomic_number>24</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>14</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>14.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>2.94337662</Exp>
            </Local_component>
            <Local_component>
                <Coeff>41.20727267</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.40750349</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-55.51413840</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.33587110</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>103.26274052</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>9.14231779</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>45.80124572</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>7.21220771</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Cr(0) 4s2_3d4</Valence-Configuration>
            <pp_energy>-86.16077127</pp_energy>
            <ae_energy>-86.16044591</ae_energy>
            <diff>-0.00032536</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(6+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-76.88606024</pp_energy>
            <ae_energy>-76.88599806</ae_energy>
            <diff>-0.00006218</diff>
            <pp_excitation_energy_eV>252.3936</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>252.3865</ae_excitation_energy_eV>
            <diff_eV>0.0072</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(5+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-71.02497872</pp_energy>
            <ae_energy>-71.02498713</ae_energy>
            <diff>0.00000841</diff>
            <pp_excitation_energy_eV>411.8918</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>411.8828</ae_excitation_energy_eV>
            <diff_eV>0.0091</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(1+) 4s1_3d4</Valence-Configuration>
            <pp_energy>-85.92620027</pp_energy>
            <ae_energy>-85.92579107</ae_energy>
            <diff>-0.00040920</diff>
            <pp_excitation_energy_eV>6.3834</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.3857</ae_excitation_energy_eV>
            <diff_eV>-0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(2+) 4s0_3d4</Valence-Configuration>
            <pp_energy>-85.41693240</pp_energy>
            <ae_energy>-85.41636517</ae_energy>
            <diff>-0.00056723</diff>
            <pp_excitation_energy_eV>20.2422</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>20.2487</ae_excitation_energy_eV>
            <diff_eV>-0.0066</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(3+) 4s0_3d3</Valence-Configuration>
            <pp_energy>-84.35954015</pp_energy>
            <ae_energy>-84.35983182</ae_energy>
            <diff>0.00029167</diff>
            <pp_excitation_energy_eV>49.0171</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>49.0003</ae_excitation_energy_eV>
            <diff_eV>0.0168</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(1+) 4s0_3d4_4f1</Valence-Configuration>
            <pp_energy>-85.54214115</pp_energy>
            <ae_energy>-85.54161283</ae_energy>
            <diff>-0.00052832</diff>
            <pp_excitation_energy_eV>16.8348</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.8404</ae_excitation_energy_eV>
            <diff_eV>-0.0055</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(2+) 4s0_3d3_4f1</Valence-Configuration>
            <pp_energy>-84.64221458</pp_energy>
            <ae_energy>-84.64258073</ae_energy>
            <diff>0.00036615</diff>
            <pp_excitation_energy_eV>41.3246</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>41.3058</ae_excitation_energy_eV>
            <diff_eV>0.0188</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(0) 4s1_3d5</Valence-Configuration>
            <pp_energy>-86.11790654</pp_energy>
            <ae_energy>-86.11827249</ae_energy>
            <diff>0.00036595</diff>
            <pp_excitation_energy_eV>1.1665</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.1477</ae_excitation_energy_eV>
            <diff_eV>0.0188</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(2+) 4s1_3d3</Valence-Configuration>
            <pp_energy>-85.23408178</pp_energy>
            <ae_energy>-85.23444405</ae_energy>
            <diff>0.00036227</diff>
            <pp_excitation_energy_eV>25.2181</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>25.1994</ae_excitation_energy_eV>
            <diff_eV>0.0187</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(-) 4s2_3d5</Valence-Configuration>
            <pp_energy>-86.11905024</pp_energy>
            <ae_energy>-86.11940129</ae_energy>
            <diff>0.00035105</diff>
            <pp_excitation_energy_eV>1.1354</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.1170</ae_excitation_energy_eV>
            <diff_eV>0.0184</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(1+) 4s0_3d5</Valence-Configuration>
            <pp_energy>-85.91102290</pp_energy>
            <ae_energy>-85.91130436</ae_energy>
            <diff>0.00028146</diff>
            <pp_excitation_energy_eV>6.7964</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.7799</ae_excitation_energy_eV>
            <diff_eV>0.0165</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-86.33661273</SA-MCSCF-Energy>
            <CISD-Energy>-86.80680895</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0395139969231" Exp="0.2" /><Basis-term Coeff="0.0779984116963" Exp="0.4" /><Basis-term Coeff="0.588876126899" Exp="0.8" /><Basis-term Coeff="0.45278153291" Exp="1.6" /><Basis-term Coeff="0.164304593207" Exp="3.2" /><Basis-term Coeff="-0.556308541631" Exp="6.4" /><Basis-term Coeff="0.116879107666" Exp="12.8" /><Basis-term Coeff="-0.000350885724512" Exp="25.6" /><Basis-term Coeff="-0.001429111386" Exp="51.2" /><Basis-term Coeff="0.000181364047947" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.39373762554" Exp="0.2" /><Basis-term Coeff="-2.79431510547" Exp="0.4" /><Basis-term Coeff="1.634195852" Exp="0.8" /><Basis-term Coeff="-1.21179476134" Exp="1.6" /><Basis-term Coeff="0.460680336422" Exp="3.2" /><Basis-term Coeff="-0.067371231822" Exp="6.4" /><Basis-term Coeff="0.056044139351" Exp="12.8" /><Basis-term Coeff="-0.0274221451833" Exp="25.6" /><Basis-term Coeff="0.00655148083038" Exp="51.2" /><Basis-term Coeff="-0.00080575535926" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.17319105162" Exp="0.2" /><Basis-term Coeff="3.15290520788" Exp="0.4" /><Basis-term Coeff="-1.43047221386" Exp="0.8" /><Basis-term Coeff="-0.524354713463" Exp="1.6" /><Basis-term Coeff="-0.60707857688" Exp="3.2" /><Basis-term Coeff="0.654456848677" Exp="6.4" /><Basis-term Coeff="-0.0667491157478" Exp="12.8" /><Basis-term Coeff="-0.0119138823945" Exp="25.6" /><Basis-term Coeff="-0.00157717711236" Exp="51.2" /><Basis-term Coeff="0.000272444944058" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.48691011086" Exp="0.2" /><Basis-term Coeff="1.27748566463" Exp="0.4" /><Basis-term Coeff="-4.42093615931" Exp="0.8" /><Basis-term Coeff="3.36604080726" Exp="1.6" /><Basis-term Coeff="-0.0165376187448" Exp="3.2" /><Basis-term Coeff="-0.275459010201" Exp="6.4" /><Basis-term Coeff="-0.223620868104" Exp="12.8" /><Basis-term Coeff="0.105608997397" Exp="25.6" /><Basis-term Coeff="-0.0103933846212" Exp="51.2" /><Basis-term Coeff="0.00106365726408" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0170" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.001927" Exp="18.121991" /><Basis-term Coeff="-0.101677" Exp="7.51049" /><Basis-term Coeff="0.147326" Exp="4.409955" /><Basis-term Coeff="0.363875" Exp="2.158933" /><Basis-term Coeff="0.420813" Exp="1.057519" /><Basis-term Coeff="0.223477" Exp="0.501316" /><Basis-term Coeff="0.031914" Exp="0.210059" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.002319" Exp="18.121991" /><Basis-term Coeff="0.10504" Exp="7.51049" /><Basis-term Coeff="-0.185359" Exp="4.409955" /><Basis-term Coeff="-0.399926" Exp="2.158933" /><Basis-term Coeff="-0.132928" Exp="1.057519" /><Basis-term Coeff="0.338694" Exp="0.501316" /><Basis-term Coeff="0.261723" Exp="0.210059" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.004053" Exp="18.121991" /><Basis-term Coeff="-0.20832" Exp="7.51049" /><Basis-term Coeff="0.412232" Exp="4.409955" /><Basis-term Coeff="0.836587" Exp="2.158933" /><Basis-term Coeff="-0.523185" Exp="1.057519" /><Basis-term Coeff="-0.791625" Exp="0.501316" /><Basis-term Coeff="-0.067599" Exp="0.210059" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.008795" Exp="18.121991" /><Basis-term Coeff="0.477214" Exp="7.51049" /><Basis-term Coeff="-1.520743" Exp="4.409955" /><Basis-term Coeff="0.051536" Exp="2.158933" /><Basis-term Coeff="1.847344" Exp="1.057519" /><Basis-term Coeff="-0.964678" Exp="0.501316" /><Basis-term Coeff="-1.210775" Exp="0.210059" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1050" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.187380148086" Exp="0.2" /><Basis-term Coeff="0.23180576674" Exp="0.4" /><Basis-term Coeff="0.257797212373" Exp="0.8" /><Basis-term Coeff="0.277637339911" Exp="1.6" /><Basis-term Coeff="0.220050321616" Exp="3.2" /><Basis-term Coeff="0.131627981668" Exp="6.4" /><Basis-term Coeff="0.0126309469604" Exp="12.8" /><Basis-term Coeff="-0.000832412427598" Exp="25.6" /><Basis-term Coeff="7.12814377764e-05" Exp="51.2" /><Basis-term Coeff="-3.81980070593e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.591515585921" Exp="0.2" /><Basis-term Coeff="0.213137192595" Exp="0.4" /><Basis-term Coeff="0.0210567131888" Exp="0.8" /><Basis-term Coeff="-0.257642321929" Exp="1.6" /><Basis-term Coeff="-0.333104233929" Exp="3.2" /><Basis-term Coeff="-0.152065443038" Exp="6.4" /><Basis-term Coeff="-0.0114151394163" Exp="12.8" /><Basis-term Coeff="0.00063920004295" Exp="25.6" /><Basis-term Coeff="-4.96892235672e-05" Exp="51.2" /><Basis-term Coeff="2.52252789575e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-1.1300325508" Exp="0.2" /><Basis-term Coeff="1.0699521194" Exp="0.4" /><Basis-term Coeff="0.169166298522" Exp="0.8" /><Basis-term Coeff="0.279011518243" Exp="1.6" /><Basis-term Coeff="-0.613486675716" Exp="3.2" /><Basis-term Coeff="-0.172422150651" Exp="6.4" /><Basis-term Coeff="-0.00502346406391" Exp="12.8" /><Basis-term Coeff="-5.47846091847e-05" Exp="25.6" /><Basis-term Coeff="2.13800575583e-05" Exp="51.2" /><Basis-term Coeff="-1.60179386625e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0490" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.9748283029" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.3496611118" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.7757620811" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <SA-MCSCF-Energy>-86.33669303</SA-MCSCF-Energy>
            <CISD-Energy>-86.85149742</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0395139969231" Exp="0.2" /><Basis-term Coeff="0.0779984116963" Exp="0.4" /><Basis-term Coeff="0.588876126899" Exp="0.8" /><Basis-term Coeff="0.45278153291" Exp="1.6" /><Basis-term Coeff="0.164304593207" Exp="3.2" /><Basis-term Coeff="-0.556308541631" Exp="6.4" /><Basis-term Coeff="0.116879107666" Exp="12.8" /><Basis-term Coeff="-0.000350885724512" Exp="25.6" /><Basis-term Coeff="-0.001429111386" Exp="51.2" /><Basis-term Coeff="0.000181364047947" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.39373762554" Exp="0.2" /><Basis-term Coeff="-2.79431510547" Exp="0.4" /><Basis-term Coeff="1.634195852" Exp="0.8" /><Basis-term Coeff="-1.21179476134" Exp="1.6" /><Basis-term Coeff="0.460680336422" Exp="3.2" /><Basis-term Coeff="-0.067371231822" Exp="6.4" /><Basis-term Coeff="0.056044139351" Exp="12.8" /><Basis-term Coeff="-0.0274221451833" Exp="25.6" /><Basis-term Coeff="0.00655148083038" Exp="51.2" /><Basis-term Coeff="-0.00080575535926" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.17319105162" Exp="0.2" /><Basis-term Coeff="3.15290520788" Exp="0.4" /><Basis-term Coeff="-1.43047221386" Exp="0.8" /><Basis-term Coeff="-0.524354713463" Exp="1.6" /><Basis-term Coeff="-0.60707857688" Exp="3.2" /><Basis-term Coeff="0.654456848677" Exp="6.4" /><Basis-term Coeff="-0.0667491157478" Exp="12.8" /><Basis-term Coeff="-0.0119138823945" Exp="25.6" /><Basis-term Coeff="-0.00157717711236" Exp="51.2" /><Basis-term Coeff="0.000272444944058" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.48691011086" Exp="0.2" /><Basis-term Coeff="1.27748566463" Exp="0.4" /><Basis-term Coeff="-4.42093615931" Exp="0.8" /><Basis-term Coeff="3.36604080726" Exp="1.6" /><Basis-term Coeff="-0.0165376187448" Exp="3.2" /><Basis-term Coeff="-0.275459010201" Exp="6.4" /><Basis-term Coeff="-0.223620868104" Exp="12.8" /><Basis-term Coeff="0.105608997397" Exp="25.6" /><Basis-term Coeff="-0.0103933846212" Exp="51.2" /><Basis-term Coeff="0.00106365726408" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.93837465915" Exp="0.2" /><Basis-term Coeff="7.68645433691" Exp="0.4" /><Basis-term Coeff="-7.97291181137" Exp="0.8" /><Basis-term Coeff="3.3694027112" Exp="1.6" /><Basis-term Coeff="-0.450939188184" Exp="3.2" /><Basis-term Coeff="1.36614926669" Exp="6.4" /><Basis-term Coeff="-1.35603578864" Exp="12.8" /><Basis-term Coeff="0.416535198579" Exp="25.6" /><Basis-term Coeff="-0.0293651654897" Exp="51.2" /><Basis-term Coeff="0.00266814893569" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0170" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.001927" Exp="18.121991" /><Basis-term Coeff="-0.101677" Exp="7.51049" /><Basis-term Coeff="0.147326" Exp="4.409955" /><Basis-term Coeff="0.363875" Exp="2.158933" /><Basis-term Coeff="0.420813" Exp="1.057519" /><Basis-term Coeff="0.223477" Exp="0.501316" /><Basis-term Coeff="0.031914" Exp="0.210059" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.002319" Exp="18.121991" /><Basis-term Coeff="0.10504" Exp="7.51049" /><Basis-term Coeff="-0.185359" Exp="4.409955" /><Basis-term Coeff="-0.399926" Exp="2.158933" /><Basis-term Coeff="-0.132928" Exp="1.057519" /><Basis-term Coeff="0.338694" Exp="0.501316" /><Basis-term Coeff="0.261723" Exp="0.210059" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.004053" Exp="18.121991" /><Basis-term Coeff="-0.20832" Exp="7.51049" /><Basis-term Coeff="0.412232" Exp="4.409955" /><Basis-term Coeff="0.836587" Exp="2.158933" /><Basis-term Coeff="-0.523185" Exp="1.057519" /><Basis-term Coeff="-0.791625" Exp="0.501316" /><Basis-term Coeff="-0.067599" Exp="0.210059" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.008795" Exp="18.121991" /><Basis-term Coeff="0.477214" Exp="7.51049" /><Basis-term Coeff="-1.520743" Exp="4.409955" /><Basis-term Coeff="0.051536" Exp="2.158933" /><Basis-term Coeff="1.847344" Exp="1.057519" /><Basis-term Coeff="-0.964678" Exp="0.501316" /><Basis-term Coeff="-1.210775" Exp="0.210059" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.067259" Exp="18.121991" /><Basis-term Coeff="0.232599" Exp="7.51049" /><Basis-term Coeff="-2.573728" Exp="4.409955" /><Basis-term Coeff="3.554905" Exp="2.158933" /><Basis-term Coeff="-1.415443" Exp="1.057519" /><Basis-term Coeff="-1.415038" Exp="0.501316" /><Basis-term Coeff="2.671861" Exp="0.210059" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1050" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.187380148086" Exp="0.2" /><Basis-term Coeff="0.23180576674" Exp="0.4" /><Basis-term Coeff="0.257797212373" Exp="0.8" /><Basis-term Coeff="0.277637339911" Exp="1.6" /><Basis-term Coeff="0.220050321616" Exp="3.2" /><Basis-term Coeff="0.131627981668" Exp="6.4" /><Basis-term Coeff="0.0126309469604" Exp="12.8" /><Basis-term Coeff="-0.000832412427598" Exp="25.6" /><Basis-term Coeff="7.12814377764e-05" Exp="51.2" /><Basis-term Coeff="-3.81980070593e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.591515585921" Exp="0.2" /><Basis-term Coeff="0.213137192595" Exp="0.4" /><Basis-term Coeff="0.0210567131888" Exp="0.8" /><Basis-term Coeff="-0.257642321929" Exp="1.6" /><Basis-term Coeff="-0.333104233929" Exp="3.2" /><Basis-term Coeff="-0.152065443038" Exp="6.4" /><Basis-term Coeff="-0.0114151394163" Exp="12.8" /><Basis-term Coeff="0.00063920004295" Exp="25.6" /><Basis-term Coeff="-4.96892235672e-05" Exp="51.2" /><Basis-term Coeff="2.52252789575e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-1.1300325508" Exp="0.2" /><Basis-term Coeff="1.0699521194" Exp="0.4" /><Basis-term Coeff="0.169166298522" Exp="0.8" /><Basis-term Coeff="0.279011518243" Exp="1.6" /><Basis-term Coeff="-0.613486675716" Exp="3.2" /><Basis-term Coeff="-0.172422150651" Exp="6.4" /><Basis-term Coeff="-0.00502346406391" Exp="12.8" /><Basis-term Coeff="-5.47846091847e-05" Exp="25.6" /><Basis-term Coeff="2.13800575583e-05" Exp="51.2" /><Basis-term Coeff="-1.60179386625e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.0738663279125" Exp="0.2" /><Basis-term Coeff="-0.501303426058" Exp="0.4" /><Basis-term Coeff="-0.453388258825" Exp="0.8" /><Basis-term Coeff="1.67380375665" Exp="1.6" /><Basis-term Coeff="-0.727524982089" Exp="3.2" /><Basis-term Coeff="-0.442337422082" Exp="6.4" /><Basis-term Coeff="-0.0375422313182" Exp="12.8" /><Basis-term Coeff="0.00225596101535" Exp="25.6" /><Basis-term Coeff="-0.00018269508091" Exp="51.2" /><Basis-term Coeff="9.48933808643e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0490" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.5504199862" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.7435252666" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="4.4864048958" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.4559870958" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.9451198578" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.000000" Exp="3.1644556522" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Mn">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Manganese</Name>
        <Atomic_number>25</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>15</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>15.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>3.29524605</Exp>
            </Local_component>
            <Local_component>
                <Coeff>49.42869068</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.61599152</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-61.66925169</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.57405761</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>112.85037953</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>9.99154195</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>49.18832867</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>7.80925218</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Mn(0) 4s2_3d5</Valence-Configuration>
            <pp_energy>-103.44857021</pp_energy>
            <ae_energy>-103.44818681</ae_energy>
            <diff>-0.00038340</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(7+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-89.43632799</pp_energy>
            <ae_energy>-89.43629788</ae_energy>
            <diff>-0.00003011</diff>
            <pp_excitation_energy_eV>381.3165</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>381.3069</ae_excitation_energy_eV>
            <diff_eV>0.0096</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(8+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-82.27832175</pp_energy>
            <ae_energy>-82.27833391</ae_energy>
            <diff>0.00001216</diff>
            <pp_excitation_energy_eV>576.1081</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>576.0973</ae_excitation_energy_eV>
            <diff_eV>0.0108</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(1-) 4s2_3d6</Valence-Configuration>
            <pp_energy>-103.41603538</pp_energy>
            <ae_energy>-103.41643358</ae_energy>
            <diff>0.00039820</diff>
            <pp_excitation_energy_eV>0.8854</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.8641</ae_excitation_energy_eV>
            <diff_eV>0.0213</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(0) 4s1_3d6</Valence-Configuration>
            <pp_energy>-103.41495569</pp_energy>
            <ae_energy>-103.41535830</ae_energy>
            <diff>0.00040261</diff>
            <pp_excitation_energy_eV>0.9148</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.8934</ae_excitation_energy_eV>
            <diff_eV>0.0214</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(1+) 4s1_3d5</Valence-Configuration>
            <pp_energy>-103.20484325</pp_energy>
            <ae_energy>-103.20428381</ae_energy>
            <diff>-0.00055944</diff>
            <pp_excitation_energy_eV>6.6326</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6374</ae_excitation_energy_eV>
            <diff_eV>-0.0048</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(2+) 4s0_3d5</Valence-Configuration>
            <pp_energy>-102.67621045</pp_energy>
            <ae_energy>-102.67531543</ae_energy>
            <diff>-0.00089502</diff>
            <pp_excitation_energy_eV>21.0183</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.0322</ae_excitation_energy_eV>
            <diff_eV>-0.0139</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(3+) 4s0_3d4</Valence-Configuration>
            <pp_energy>-101.56305281</pp_energy>
            <ae_energy>-101.56325390</ae_energy>
            <diff>0.00020109</diff>
            <pp_excitation_energy_eV>51.3108</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>51.2949</ae_excitation_energy_eV>
            <diff_eV>0.0159</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(2+) 4s1_3d4</Valence-Configuration>
            <pp_energy>-102.46995200</pp_energy>
            <ae_energy>-102.47044507</ae_energy>
            <diff>0.00049307</diff>
            <pp_excitation_energy_eV>26.6312</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>26.6074</ae_excitation_energy_eV>
            <diff_eV>0.0239</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(3+) 4s0_3d4_4f1</Valence-Configuration>
            <pp_energy>-101.84563337</pp_energy>
            <ae_energy>-101.84590717</ae_energy>
            <diff>0.00027380</diff>
            <pp_excitation_energy_eV>43.6209</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>43.6030</ae_excitation_energy_eV>
            <diff_eV>0.0179</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(1+) 4s0_3d6</Valence-Configuration>
            <pp_energy>-103.20091990</pp_energy>
            <ae_energy>-103.20114674</ae_energy>
            <diff>0.00022684</diff>
            <pp_excitation_energy_eV>6.7393</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.7227</ae_excitation_energy_eV>
            <diff_eV>0.0166</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-103.69317456</SA-MCSCF-Energy>
            <CISD-Energy>-104.19542213</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.040068438357" Exp="0.2" /><Basis-term Coeff="0.014547408028" Exp="0.4" /><Basis-term Coeff="0.594828475596" Exp="0.8" /><Basis-term Coeff="0.404584542615" Exp="1.6" /><Basis-term Coeff="0.345911012946" Exp="3.2" /><Basis-term Coeff="-0.60439538548" Exp="6.4" /><Basis-term Coeff="0.0710375160518" Exp="12.8" /><Basis-term Coeff="0.020747914573" Exp="25.6" /><Basis-term Coeff="-0.00552257630037" Exp="51.2" /><Basis-term Coeff="0.000615984813401" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.35007160088" Exp="0.2" /><Basis-term Coeff="-2.72141940388" Exp="0.4" /><Basis-term Coeff="1.64117194566" Exp="0.8" /><Basis-term Coeff="-1.1938921636" Exp="1.6" /><Basis-term Coeff="0.414449702796" Exp="3.2" /><Basis-term Coeff="-0.0659454826199" Exp="6.4" /><Basis-term Coeff="0.0692082327731" Exp="12.8" /><Basis-term Coeff="-0.0320064375738" Exp="25.6" /><Basis-term Coeff="0.00733529852398" Exp="51.2" /><Basis-term Coeff="-0.000887846875369" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.24374992409" Exp="0.2" /><Basis-term Coeff="2.74724098203" Exp="0.4" /><Basis-term Coeff="-0.48231440428" Exp="0.8" /><Basis-term Coeff="-0.861890834309" Exp="1.6" /><Basis-term Coeff="-0.926430409056" Exp="3.2" /><Basis-term Coeff="0.75162174972" Exp="6.4" /><Basis-term Coeff="0.00498540488911" Exp="12.8" /><Basis-term Coeff="-0.0356913943606" Exp="25.6" /><Basis-term Coeff="-5.42553707584e-05" Exp="51.2" /><Basis-term Coeff="0.000104716358382" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.654640506326" Exp="0.2" /><Basis-term Coeff="3.90068321334" Exp="0.4" /><Basis-term Coeff="-6.14885851463" Exp="0.8" /><Basis-term Coeff="3.13116537912" Exp="1.6" /><Basis-term Coeff="0.437247233357" Exp="3.2" /><Basis-term Coeff="-0.126795126223" Exp="6.4" /><Basis-term Coeff="-0.40293487113" Exp="12.8" /><Basis-term Coeff="0.130897363994" Exp="25.6" /><Basis-term Coeff="-0.0030995664031" Exp="51.2" /><Basis-term Coeff="0.000248320006969" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0180" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.003171" Exp="17.803317" /><Basis-term Coeff="-0.08006" Exp="8.834995" /><Basis-term Coeff="0.185735" Exp="4.16134" /><Basis-term Coeff="0.375367" Exp="2.129196" /><Basis-term Coeff="0.388624" Exp="1.063713" /><Basis-term Coeff="0.19245" Exp="0.510141" /><Basis-term Coeff="0.026146" Exp="0.211302" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.00408" Exp="17.803317" /><Basis-term Coeff="0.117011" Exp="8.834995" /><Basis-term Coeff="-0.361627" Exp="4.16134" /><Basis-term Coeff="-0.563508" Exp="2.129196" /><Basis-term Coeff="0.102395" Exp="1.063713" /><Basis-term Coeff="0.571356" Exp="0.510141" /><Basis-term Coeff="0.310046" Exp="0.211302" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.00503" Exp="17.803317" /><Basis-term Coeff="-0.156795" Exp="8.834995" /><Basis-term Coeff="0.602679" Exp="4.16134" /><Basis-term Coeff="0.513609" Exp="2.129196" /><Basis-term Coeff="-0.908215" Exp="1.063713" /><Basis-term Coeff="-0.418146" Exp="0.510141" /><Basis-term Coeff="0.371296" Exp="0.211302" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.014899" Exp="17.803317" /><Basis-term Coeff="0.225576" Exp="8.834995" /><Basis-term Coeff="-1.784375" Exp="4.16134" /><Basis-term Coeff="1.175073" Exp="2.129196" /><Basis-term Coeff="1.191127" Exp="1.063713" /><Basis-term Coeff="-1.327791" Exp="0.510141" /><Basis-term Coeff="-0.567365" Exp="0.211302" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1050" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.188879317189" Exp="0.2" /><Basis-term Coeff="0.226170357759" Exp="0.4" /><Basis-term Coeff="0.234903349349" Exp="0.8" /><Basis-term Coeff="0.280082685754" Exp="1.6" /><Basis-term Coeff="0.224627450276" Exp="3.2" /><Basis-term Coeff="0.156745143638" Exp="6.4" /><Basis-term Coeff="0.0213548842836" Exp="12.8" /><Basis-term Coeff="-0.00114293026075" Exp="25.6" /><Basis-term Coeff="9.32571839151e-05" Exp="51.2" /><Basis-term Coeff="-4.9031150047e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.553141524775" Exp="0.2" /><Basis-term Coeff="0.216745047368" Exp="0.4" /><Basis-term Coeff="0.0869793844486" Exp="0.8" /><Basis-term Coeff="-0.241181477692" Exp="1.6" /><Basis-term Coeff="-0.338186148422" Exp="3.2" /><Basis-term Coeff="-0.198792380765" Exp="6.4" /><Basis-term Coeff="-0.0219467793732" Exp="12.8" /><Basis-term Coeff="0.00101960672274" Exp="25.6" /><Basis-term Coeff="-7.65710429284e-05" Exp="51.2" /><Basis-term Coeff="3.84543926553e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-1.09316443218" Exp="0.2" /><Basis-term Coeff="0.917341829549" Exp="0.4" /><Basis-term Coeff="0.16058953348" Exp="0.8" /><Basis-term Coeff="0.464615370273" Exp="1.6" /><Basis-term Coeff="-0.568575221437" Exp="3.2" /><Basis-term Coeff="-0.275498146657" Exp="6.4" /><Basis-term Coeff="-0.0174294930699" Exp="12.8" /><Basis-term Coeff="0.000325356044744" Exp="25.6" /><Basis-term Coeff="-7.49566128542e-07" Exp="51.2" /><Basis-term Coeff="-6.59920760691e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0500" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.0998003483" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.8157560825" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.0701026917" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <SA-MCSCF-Energy>-103.69407792</SA-MCSCF-Energy>
            <CISD-Energy>-104.24425416</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.040068438357" Exp="0.2" /><Basis-term Coeff="0.014547408028" Exp="0.4" /><Basis-term Coeff="0.594828475596" Exp="0.8" /><Basis-term Coeff="0.404584542615" Exp="1.6" /><Basis-term Coeff="0.345911012946" Exp="3.2" /><Basis-term Coeff="-0.60439538548" Exp="6.4" /><Basis-term Coeff="0.0710375160518" Exp="12.8" /><Basis-term Coeff="0.020747914573" Exp="25.6" /><Basis-term Coeff="-0.00552257630037" Exp="51.2" /><Basis-term Coeff="0.000615984813401" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.35007160088" Exp="0.2" /><Basis-term Coeff="-2.72141940388" Exp="0.4" /><Basis-term Coeff="1.64117194566" Exp="0.8" /><Basis-term Coeff="-1.1938921636" Exp="1.6" /><Basis-term Coeff="0.414449702796" Exp="3.2" /><Basis-term Coeff="-0.0659454826199" Exp="6.4" /><Basis-term Coeff="0.0692082327731" Exp="12.8" /><Basis-term Coeff="-0.0320064375738" Exp="25.6" /><Basis-term Coeff="0.00733529852398" Exp="51.2" /><Basis-term Coeff="-0.000887846875369" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.24374992409" Exp="0.2" /><Basis-term Coeff="2.74724098203" Exp="0.4" /><Basis-term Coeff="-0.48231440428" Exp="0.8" /><Basis-term Coeff="-0.861890834309" Exp="1.6" /><Basis-term Coeff="-0.926430409056" Exp="3.2" /><Basis-term Coeff="0.75162174972" Exp="6.4" /><Basis-term Coeff="0.00498540488911" Exp="12.8" /><Basis-term Coeff="-0.0356913943606" Exp="25.6" /><Basis-term Coeff="-5.42553707584e-05" Exp="51.2" /><Basis-term Coeff="0.000104716358382" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.654640506326" Exp="0.2" /><Basis-term Coeff="3.90068321334" Exp="0.4" /><Basis-term Coeff="-6.14885851463" Exp="0.8" /><Basis-term Coeff="3.13116537912" Exp="1.6" /><Basis-term Coeff="0.437247233357" Exp="3.2" /><Basis-term Coeff="-0.126795126223" Exp="6.4" /><Basis-term Coeff="-0.40293487113" Exp="12.8" /><Basis-term Coeff="0.130897363994" Exp="25.6" /><Basis-term Coeff="-0.0030995664031" Exp="51.2" /><Basis-term Coeff="0.000248320006969" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.69862247138" Exp="0.2" /><Basis-term Coeff="6.42561416297" Exp="0.4" /><Basis-term Coeff="-5.47639948191" Exp="0.8" /><Basis-term Coeff="1.51968291184" Exp="1.6" /><Basis-term Coeff="-0.620300238942" Exp="3.2" /><Basis-term Coeff="2.37620556299" Exp="6.4" /><Basis-term Coeff="-1.78432505604" Exp="12.8" /><Basis-term Coeff="0.394204452175" Exp="25.6" /><Basis-term Coeff="0.0192024343139" Exp="51.2" /><Basis-term Coeff="-0.0026160331849" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0180" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.003171" Exp="17.803317" /><Basis-term Coeff="-0.08006" Exp="8.834995" /><Basis-term Coeff="0.185735" Exp="4.16134" /><Basis-term Coeff="0.375367" Exp="2.129196" /><Basis-term Coeff="0.388624" Exp="1.063713" /><Basis-term Coeff="0.19245" Exp="0.510141" /><Basis-term Coeff="0.026146" Exp="0.211302" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.00408" Exp="17.803317" /><Basis-term Coeff="0.117011" Exp="8.834995" /><Basis-term Coeff="-0.361627" Exp="4.16134" /><Basis-term Coeff="-0.563508" Exp="2.129196" /><Basis-term Coeff="0.102395" Exp="1.063713" /><Basis-term Coeff="0.571356" Exp="0.510141" /><Basis-term Coeff="0.310046" Exp="0.211302" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.00503" Exp="17.803317" /><Basis-term Coeff="-0.156795" Exp="8.834995" /><Basis-term Coeff="0.602679" Exp="4.16134" /><Basis-term Coeff="0.513609" Exp="2.129196" /><Basis-term Coeff="-0.908215" Exp="1.063713" /><Basis-term Coeff="-0.418146" Exp="0.510141" /><Basis-term Coeff="0.371296" Exp="0.211302" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.014899" Exp="17.803317" /><Basis-term Coeff="0.225576" Exp="8.834995" /><Basis-term Coeff="-1.784375" Exp="4.16134" /><Basis-term Coeff="1.175073" Exp="2.129196" /><Basis-term Coeff="1.191127" Exp="1.063713" /><Basis-term Coeff="-1.327791" Exp="0.510141" /><Basis-term Coeff="-0.567365" Exp="0.211302" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.202411" Exp="17.803317" /><Basis-term Coeff="0.501844" Exp="8.834995" /><Basis-term Coeff="1.819051" Exp="4.16134" /><Basis-term Coeff="-4.085961" Exp="2.129196" /><Basis-term Coeff="3.041186" Exp="1.063713" /><Basis-term Coeff="-0.107117" Exp="0.510141" /><Basis-term Coeff="-1.916742" Exp="0.211302" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1050" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.188879317189" Exp="0.2" /><Basis-term Coeff="0.226170357759" Exp="0.4" /><Basis-term Coeff="0.234903349349" Exp="0.8" /><Basis-term Coeff="0.280082685754" Exp="1.6" /><Basis-term Coeff="0.224627450276" Exp="3.2" /><Basis-term Coeff="0.156745143638" Exp="6.4" /><Basis-term Coeff="0.0213548842836" Exp="12.8" /><Basis-term Coeff="-0.00114293026075" Exp="25.6" /><Basis-term Coeff="9.32571839151e-05" Exp="51.2" /><Basis-term Coeff="-4.9031150047e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.553141524775" Exp="0.2" /><Basis-term Coeff="0.216745047368" Exp="0.4" /><Basis-term Coeff="0.0869793844486" Exp="0.8" /><Basis-term Coeff="-0.241181477692" Exp="1.6" /><Basis-term Coeff="-0.338186148422" Exp="3.2" /><Basis-term Coeff="-0.198792380765" Exp="6.4" /><Basis-term Coeff="-0.0219467793732" Exp="12.8" /><Basis-term Coeff="0.00101960672274" Exp="25.6" /><Basis-term Coeff="-7.65710429284e-05" Exp="51.2" /><Basis-term Coeff="3.84543926553e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-1.09316443218" Exp="0.2" /><Basis-term Coeff="0.917341829549" Exp="0.4" /><Basis-term Coeff="0.16058953348" Exp="0.8" /><Basis-term Coeff="0.464615370273" Exp="1.6" /><Basis-term Coeff="-0.568575221437" Exp="3.2" /><Basis-term Coeff="-0.275498146657" Exp="6.4" /><Basis-term Coeff="-0.0174294930699" Exp="12.8" /><Basis-term Coeff="0.000325356044744" Exp="25.6" /><Basis-term Coeff="-7.49566128542e-07" Exp="51.2" /><Basis-term Coeff="-6.59920760691e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.221723715414" Exp="0.2" /><Basis-term Coeff="0.0619922573989" Exp="0.4" /><Basis-term Coeff="-1.05083048015" Exp="0.8" /><Basis-term Coeff="1.81718503216" Exp="1.6" /><Basis-term Coeff="-0.508679884529" Exp="3.2" /><Basis-term Coeff="-0.521287457292" Exp="6.4" /><Basis-term Coeff="-0.0589200940836" Exp="12.8" /><Basis-term Coeff="0.0026087825783" Exp="25.6" /><Basis-term Coeff="-0.000186798484703" Exp="51.2" /><Basis-term Coeff="9.07758955816e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0500" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.6052630544" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.9034577608" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.9999384880" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.6017118692" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.4049811363" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.5841817856" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Fe">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Iron</Name>
        <Atomic_number>26</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>16</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>16.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>3.72075632</Exp>
            </Local_component>
            <Local_component>
                <Coeff>59.53210107</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.92321272</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-68.75847841</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.89595440</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>112.92561163</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>10.42343546</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>52.55882759</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>8.41664076</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Fe(0) 4s2_3d6</Valence-Configuration>
            <pp_energy>-122.96037647</pp_energy>
            <ae_energy>-122.95993385</ae_energy>
            <diff>-0.00044262</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(8+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-102.90035078</pp_energy>
            <ae_energy>-102.90035287</ae_energy>
            <diff>0.00000209</diff>
            <pp_excitation_energy_eV>545.8955</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>545.8834</ae_excitation_energy_eV>
            <diff_eV>0.0121</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(9+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-94.33062593</pp_energy>
            <ae_energy>-94.33066009</ae_energy>
            <diff>0.00003417</diff>
            <pp_excitation_energy_eV>779.1043</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>779.0913</ae_excitation_energy_eV>
            <diff_eV>0.0130</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(1+) 4s1_3d6</Valence-Configuration>
            <pp_energy>-122.70774776</pp_energy>
            <ae_energy>-122.70713687</ae_energy>
            <diff>-0.00061089</diff>
            <pp_excitation_energy_eV>6.8748</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.8794</ae_excitation_energy_eV>
            <diff_eV>-0.0046</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(3+) 4s0_3d5</Valence-Configuration>
            <pp_energy>-120.99314094</pp_energy>
            <ae_energy>-120.99370250</ae_energy>
            <diff>0.00056156</diff>
            <pp_excitation_energy_eV>53.5346</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>53.5073</ae_excitation_energy_eV>
            <diff_eV>0.0273</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(2+) 4s0_3d6</Valence-Configuration>
            <pp_energy>-122.16013671</pp_energy>
            <ae_energy>-122.15930509</ae_energy>
            <diff>-0.00083162</diff>
            <pp_excitation_energy_eV>21.7770</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.7876</ae_excitation_energy_eV>
            <diff_eV>-0.0106</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(2+) 4s0_3d5_4f1</Valence-Configuration>
            <pp_energy>-121.27561627</pp_energy>
            <ae_energy>-121.27624608</ae_energy>
            <diff>0.00062981</diff>
            <pp_excitation_energy_eV>45.8475</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>45.8184</ae_excitation_energy_eV>
            <diff_eV>0.0292</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(1+) 4s0_3d6_4f1</Valence-Configuration>
            <pp_energy>-122.28529890</pp_energy>
            <ae_energy>-122.28449888</ae_energy>
            <diff>-0.00080002</diff>
            <pp_excitation_energy_eV>18.3710</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.3807</ae_excitation_energy_eV>
            <diff_eV>-0.0097</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(-) 4s2_3d7</Valence-Configuration>
            <pp_energy>-122.93603452</pp_energy>
            <ae_energy>-122.93676934</ae_energy>
            <diff>0.00073482</diff>
            <pp_excitation_energy_eV>0.6624</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.6304</ae_excitation_energy_eV>
            <diff_eV>0.0320</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(2+) 4s1_3d5</Valence-Configuration>
            <pp_energy>-121.93225415</pp_energy>
            <ae_energy>-121.93258784</ae_energy>
            <diff>0.00033369</diff>
            <pp_excitation_energy_eV>27.9784</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>27.9573</ae_excitation_energy_eV>
            <diff_eV>0.0211</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(0) 4s1_3d7</Valence-Configuration>
            <pp_energy>-122.93499012</pp_energy>
            <ae_energy>-122.93570409</ae_energy>
            <diff>0.00071397</diff>
            <pp_excitation_energy_eV>0.6908</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.6594</ae_excitation_energy_eV>
            <diff_eV>0.0315</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-123.11641033</SA-MCSCF-Energy>
            <CISD-Energy>-123.67740187</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0548434380648" Exp="0.2" /><Basis-term Coeff="-0.0528006693885" Exp="0.4" /><Basis-term Coeff="0.584672072215" Exp="0.8" /><Basis-term Coeff="0.378592266801" Exp="1.6" /><Basis-term Coeff="0.464784312112" Exp="3.2" /><Basis-term Coeff="-0.575380939569" Exp="6.4" /><Basis-term Coeff="0.00394824663173" Exp="12.8" /><Basis-term Coeff="0.0397135593791" Exp="25.6" /><Basis-term Coeff="-0.00847039332533" Exp="51.2" /><Basis-term Coeff="0.00091183606516" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.31430571858" Exp="0.2" /><Basis-term Coeff="-2.54481369885" Exp="0.4" /><Basis-term Coeff="1.52483982341" Exp="0.8" /><Basis-term Coeff="-1.14690235681" Exp="1.6" /><Basis-term Coeff="0.359565652634" Exp="3.2" /><Basis-term Coeff="-0.0630476082946" Exp="6.4" /><Basis-term Coeff="0.082982342633" Exp="12.8" /><Basis-term Coeff="-0.035212305968" Exp="25.6" /><Basis-term Coeff="0.00757689891381" Exp="51.2" /><Basis-term Coeff="-0.000904850334559" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.21359902714" Exp="0.2" /><Basis-term Coeff="2.87008539358" Exp="0.4" /><Basis-term Coeff="-1.02144187396" Exp="0.8" /><Basis-term Coeff="-0.248820522044" Exp="1.6" /><Basis-term Coeff="-0.996423451561" Exp="3.2" /><Basis-term Coeff="0.597435712447" Exp="6.4" /><Basis-term Coeff="0.0437775357503" Exp="12.8" /><Basis-term Coeff="-0.030116952516" Exp="25.6" /><Basis-term Coeff="-0.0018793245969" Exp="51.2" /><Basis-term Coeff="0.000284364066273" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-3.61559889938" Exp="0.2" /><Basis-term Coeff="8.09873595523" Exp="0.4" /><Basis-term Coeff="-6.72908411132" Exp="0.8" /><Basis-term Coeff="1.45597249679" Exp="1.6" /><Basis-term Coeff="0.341589911762" Exp="3.2" /><Basis-term Coeff="1.35826614175" Exp="6.4" /><Basis-term Coeff="-1.15394990206" Exp="12.8" /><Basis-term Coeff="0.180163429754" Exp="25.6" /><Basis-term Coeff="0.0454331397082" Exp="51.2" /><Basis-term Coeff="-0.00489241916658" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0175" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.007223" Exp="16.659389" /><Basis-term Coeff="-0.070315" Exp="10.450653" /><Basis-term Coeff="0.229161" Exp="4.183289" /><Basis-term Coeff="0.393199" Exp="2.117962" /><Basis-term Coeff="0.361596" Exp="1.064494" /><Basis-term Coeff="0.154139" Exp="0.514743" /><Basis-term Coeff="0.016498" Exp="0.210442" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.00556" Exp="16.659389" /><Basis-term Coeff="0.063506" Exp="10.450653" /><Basis-term Coeff="-0.276956" Exp="4.183289" /><Basis-term Coeff="-0.321479" Exp="2.117962" /><Basis-term Coeff="-0.004808" Exp="1.064494" /><Basis-term Coeff="0.330833" Exp="0.514743" /><Basis-term Coeff="0.357095" Exp="0.210442" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.008185" Exp="16.659389" /><Basis-term Coeff="-0.125348" Exp="10.450653" /><Basis-term Coeff="0.657186" Exp="4.183289" /><Basis-term Coeff="0.505908" Exp="2.117962" /><Basis-term Coeff="-0.773757" Exp="1.064494" /><Basis-term Coeff="-0.592779" Exp="0.514743" /><Basis-term Coeff="0.185315" Exp="0.210442" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.037533" Exp="16.659389" /><Basis-term Coeff="0.089805" Exp="10.450653" /><Basis-term Coeff="-1.569597" Exp="4.183289" /><Basis-term Coeff="1.106861" Exp="2.117962" /><Basis-term Coeff="1.129157" Exp="1.064494" /><Basis-term Coeff="-1.167998" Exp="0.514743" /><Basis-term Coeff="-0.795499" Exp="0.210442" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1500" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.552811987573" Exp="0.2" /><Basis-term Coeff="0.218055565182" Exp="0.4" /><Basis-term Coeff="0.160389955937" Exp="0.8" /><Basis-term Coeff="-0.198036389845" Exp="1.6" /><Basis-term Coeff="-0.309130864462" Exp="3.2" /><Basis-term Coeff="-0.230275387837" Exp="6.4" /><Basis-term Coeff="-0.0360738314889" Exp="12.8" /><Basis-term Coeff="0.00122192079893" Exp="25.6" /><Basis-term Coeff="-8.66143414138e-05" Exp="51.2" /><Basis-term Coeff="4.25756547062e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-1.00466860675" Exp="0.2" /><Basis-term Coeff="0.682443542959" Exp="0.4" /><Basis-term Coeff="0.285537569631" Exp="0.8" /><Basis-term Coeff="0.429974406804" Exp="1.6" /><Basis-term Coeff="-0.446339478001" Exp="3.2" /><Basis-term Coeff="-0.345342985928" Exp="6.4" /><Basis-term Coeff="-0.0362895231399" Exp="12.8" /><Basis-term Coeff="0.000686895694501" Exp="25.6" /><Basis-term Coeff="-2.30916670424e-05" Exp="51.2" /><Basis-term Coeff="3.93705181608e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0580" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.3404068947" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.5024104118" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.5995621681" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <SA-MCSCF-Energy>-123.11653860</SA-MCSCF-Energy>
            <CISD-Energy>-123.73684605</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0548434380648" Exp="0.2" /><Basis-term Coeff="-0.0528006693885" Exp="0.4" /><Basis-term Coeff="0.584672072215" Exp="0.8" /><Basis-term Coeff="0.378592266801" Exp="1.6" /><Basis-term Coeff="0.464784312112" Exp="3.2" /><Basis-term Coeff="-0.575380939569" Exp="6.4" /><Basis-term Coeff="0.00394824663173" Exp="12.8" /><Basis-term Coeff="0.0397135593791" Exp="25.6" /><Basis-term Coeff="-0.00847039332533" Exp="51.2" /><Basis-term Coeff="0.00091183606516" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.31430571858" Exp="0.2" /><Basis-term Coeff="-2.54481369885" Exp="0.4" /><Basis-term Coeff="1.52483982341" Exp="0.8" /><Basis-term Coeff="-1.14690235681" Exp="1.6" /><Basis-term Coeff="0.359565652634" Exp="3.2" /><Basis-term Coeff="-0.0630476082946" Exp="6.4" /><Basis-term Coeff="0.082982342633" Exp="12.8" /><Basis-term Coeff="-0.035212305968" Exp="25.6" /><Basis-term Coeff="0.00757689891381" Exp="51.2" /><Basis-term Coeff="-0.000904850334559" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.21359902714" Exp="0.2" /><Basis-term Coeff="2.87008539358" Exp="0.4" /><Basis-term Coeff="-1.02144187396" Exp="0.8" /><Basis-term Coeff="-0.248820522044" Exp="1.6" /><Basis-term Coeff="-0.996423451561" Exp="3.2" /><Basis-term Coeff="0.597435712447" Exp="6.4" /><Basis-term Coeff="0.0437775357503" Exp="12.8" /><Basis-term Coeff="-0.030116952516" Exp="25.6" /><Basis-term Coeff="-0.0018793245969" Exp="51.2" /><Basis-term Coeff="0.000284364066273" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-3.61559889938" Exp="0.2" /><Basis-term Coeff="8.09873595523" Exp="0.4" /><Basis-term Coeff="-6.72908411132" Exp="0.8" /><Basis-term Coeff="1.45597249679" Exp="1.6" /><Basis-term Coeff="0.341589911762" Exp="3.2" /><Basis-term Coeff="1.35826614175" Exp="6.4" /><Basis-term Coeff="-1.15394990206" Exp="12.8" /><Basis-term Coeff="0.180163429754" Exp="25.6" /><Basis-term Coeff="0.0454331397082" Exp="51.2" /><Basis-term Coeff="-0.00489241916658" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.95852329964" Exp="0.2" /><Basis-term Coeff="-5.59284432425" Exp="0.4" /><Basis-term Coeff="5.21028607917" Exp="0.8" /><Basis-term Coeff="-0.510552152722" Exp="1.6" /><Basis-term Coeff="-5.98387647391" Exp="3.2" /><Basis-term Coeff="7.99142917963" Exp="6.4" /><Basis-term Coeff="-3.65920737368" Exp="12.8" /><Basis-term Coeff="0.378199084425" Exp="25.6" /><Basis-term Coeff="0.156120034183" Exp="51.2" /><Basis-term Coeff="-0.0165755326512" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0175" />
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            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.007223" Exp="16.659389" /><Basis-term Coeff="-0.070315" Exp="10.450653" /><Basis-term Coeff="0.229161" Exp="4.183289" /><Basis-term Coeff="0.393199" Exp="2.117962" /><Basis-term Coeff="0.361596" Exp="1.064494" /><Basis-term Coeff="0.154139" Exp="0.514743" /><Basis-term Coeff="0.016498" Exp="0.210442" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.00556" Exp="16.659389" /><Basis-term Coeff="0.063506" Exp="10.450653" /><Basis-term Coeff="-0.276956" Exp="4.183289" /><Basis-term Coeff="-0.321479" Exp="2.117962" /><Basis-term Coeff="-0.004808" Exp="1.064494" /><Basis-term Coeff="0.330833" Exp="0.514743" /><Basis-term Coeff="0.357095" Exp="0.210442" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.008185" Exp="16.659389" /><Basis-term Coeff="-0.125348" Exp="10.450653" /><Basis-term Coeff="0.657186" Exp="4.183289" /><Basis-term Coeff="0.505908" Exp="2.117962" /><Basis-term Coeff="-0.773757" Exp="1.064494" /><Basis-term Coeff="-0.592779" Exp="0.514743" /><Basis-term Coeff="0.185315" Exp="0.210442" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.037533" Exp="16.659389" /><Basis-term Coeff="0.089805" Exp="10.450653" /><Basis-term Coeff="-1.569597" Exp="4.183289" /><Basis-term Coeff="1.106861" Exp="2.117962" /><Basis-term Coeff="1.129157" Exp="1.064494" /><Basis-term Coeff="-1.167998" Exp="0.514743" /><Basis-term Coeff="-0.795499" Exp="0.210442" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.348881" Exp="16.659389" /><Basis-term Coeff="0.672826" Exp="10.450653" /><Basis-term Coeff="1.67487" Exp="4.183289" /><Basis-term Coeff="-3.923602" Exp="2.117962" /><Basis-term Coeff="2.917359" Exp="1.064494" /><Basis-term Coeff="0.019595" Exp="0.514743" /><Basis-term Coeff="-1.965905" Exp="0.210442" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1500" />
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            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.118008148526" Exp="0.2" /><Basis-term Coeff="0.228547722993" Exp="0.4" /><Basis-term Coeff="0.218993272941" Exp="0.8" /><Basis-term Coeff="0.2989800684" Exp="1.6" /><Basis-term Coeff="0.238423476552" Exp="3.2" /><Basis-term Coeff="0.190526540609" Exp="6.4" /><Basis-term Coeff="0.0360327279027" Exp="12.8" /><Basis-term Coeff="-0.00139786454099" Exp="25.6" /><Basis-term Coeff="0.00010737075677" Exp="51.2" /><Basis-term Coeff="-5.51726146342e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.552811987573" Exp="0.2" /><Basis-term Coeff="0.218055565182" Exp="0.4" /><Basis-term Coeff="0.160389955937" Exp="0.8" /><Basis-term Coeff="-0.198036389845" Exp="1.6" /><Basis-term Coeff="-0.309130864462" Exp="3.2" /><Basis-term Coeff="-0.230275387837" Exp="6.4" /><Basis-term Coeff="-0.0360738314889" Exp="12.8" /><Basis-term Coeff="0.00122192079893" Exp="25.6" /><Basis-term Coeff="-8.66143414138e-05" Exp="51.2" /><Basis-term Coeff="4.25756547062e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-1.00466860675" Exp="0.2" /><Basis-term Coeff="0.682443542959" Exp="0.4" /><Basis-term Coeff="0.285537569631" Exp="0.8" /><Basis-term Coeff="0.429974406804" Exp="1.6" /><Basis-term Coeff="-0.446339478001" Exp="3.2" /><Basis-term Coeff="-0.345342985928" Exp="6.4" /><Basis-term Coeff="-0.0362895231399" Exp="12.8" /><Basis-term Coeff="0.000686895694501" Exp="25.6" /><Basis-term Coeff="-2.30916670424e-05" Exp="51.2" /><Basis-term Coeff="3.93705181608e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="1">
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.8170197010" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.4134697914" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="6.1410565376" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.9260334969" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.9511661530" />
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            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.3449177742" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Co">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Cobalt</Name>
        <Atomic_number>27</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>17</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>17.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.18819322</Exp>
            </Local_component>
            <Local_component>
                <Coeff>71.19928469</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>4.42968808</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-77.65278252</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>4.39800669</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>113.90484511</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>10.86075441</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>56.10698766</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>9.05202771</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Co(0) 4s2_3d7</Valence-Configuration>
            <pp_energy>-144.83472261</pp_energy>
            <ae_energy>-144.83457108</ae_energy>
            <diff>-0.00015153</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(9+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-117.27824502</pp_energy>
            <ae_energy>-117.27823933</ae_energy>
            <diff>-0.00000569</diff>
            <pp_excitation_energy_eV>749.8972</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>749.8932</ae_excitation_energy_eV>
            <diff_eV>0.0040</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(10+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-107.18233222</pp_energy>
            <ae_energy>-107.18234808</ae_energy>
            <diff>0.00001586</diff>
            <pp_excitation_energy_eV>1024.6383</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1024.6337</ae_excitation_energy_eV>
            <diff_eV>0.0046</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(1-) 4s2_3d8</Valence-Configuration>
            <pp_energy>-144.81844700</pp_energy>
            <ae_energy>-144.81940371</ae_energy>
            <diff>0.00095671</diff>
            <pp_excitation_energy_eV>0.4429</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.4128</ae_excitation_energy_eV>
            <diff_eV>0.0302</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(1+) 4s1_3d7</Valence-Configuration>
            <pp_energy>-144.57377608</pp_energy>
            <ae_energy>-144.57315060</ae_energy>
            <diff>-0.00062548</diff>
            <pp_excitation_energy_eV>7.1012</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.1141</ae_excitation_energy_eV>
            <diff_eV>-0.0129</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(1+) 4s0_3d8</Valence-Configuration>
            <pp_energy>-144.59009248</pp_energy>
            <ae_energy>-144.59031688</ae_energy>
            <diff>0.00022440</diff>
            <pp_excitation_energy_eV>6.6571</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6469</ae_excitation_energy_eV>
            <diff_eV>0.0102</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(2+) 4s0_3d7</Valence-Configuration>
            <pp_energy>-144.00826605</pp_energy>
            <ae_energy>-144.00699263</ae_energy>
            <diff>-0.00127342</diff>
            <pp_excitation_energy_eV>22.4904</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>22.5210</ae_excitation_energy_eV>
            <diff_eV>-0.0305</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(3+) 4s0_3d6</Valence-Configuration>
            <pp_energy>-142.78919636</pp_energy>
            <ae_energy>-142.78950581</ae_energy>
            <diff>0.00030945</diff>
            <pp_excitation_energy_eV>55.6651</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>55.6526</ae_excitation_energy_eV>
            <diff_eV>0.0125</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(2+) 4s1_3d6</Valence-Configuration>
            <pp_energy>-143.75914904</pp_energy>
            <ae_energy>-143.75935275</ae_energy>
            <diff>0.00020371</diff>
            <pp_excitation_energy_eV>29.2697</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>29.2600</ae_excitation_energy_eV>
            <diff_eV>0.0097</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(2+) 4s0_3d6_4f1</Valence-Configuration>
            <pp_energy>-143.07156854</pp_energy>
            <ae_energy>-143.07193751</ae_energy>
            <diff>0.00036897</diff>
            <pp_excitation_energy_eV>47.9809</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>47.9667</ae_excitation_energy_eV>
            <diff_eV>0.0142</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(1+) 4s0_3d6_6s1</Valence-Configuration>
            <pp_energy>-143.04451333</pp_energy>
            <ae_energy>-143.04466688</ae_energy>
            <diff>0.00015355</diff>
            <pp_excitation_energy_eV>48.7171</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>48.7088</ae_excitation_energy_eV>
            <diff_eV>0.0083</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-144.94245107</SA-MCSCF-Energy>
            <CISD-Energy>-145.56178655</CISD-Energy>
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                <Basis-term Coeff="0.0527429314631" Exp="0.2" /><Basis-term Coeff="-0.0723128969574" Exp="0.4" /><Basis-term Coeff="0.537261920533" Exp="0.8" /><Basis-term Coeff="0.380111674529" Exp="1.6" /><Basis-term Coeff="0.520395673674" Exp="3.2" /><Basis-term Coeff="-0.493305407754" Exp="6.4" /><Basis-term Coeff="-0.0715421594197" Exp="12.8" /><Basis-term Coeff="0.0554977085842" Exp="25.6" /><Basis-term Coeff="-0.0103553875223" Exp="51.2" /><Basis-term Coeff="0.00108306405871" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.27409253308" Exp="0.2" /><Basis-term Coeff="-2.4440920692" Exp="0.4" /><Basis-term Coeff="1.49433996341" Exp="0.8" /><Basis-term Coeff="-1.12733487557" Exp="1.6" /><Basis-term Coeff="0.331945279676" Exp="3.2" /><Basis-term Coeff="-0.0808855642823" Exp="6.4" /><Basis-term Coeff="0.0987228723197" Exp="12.8" /><Basis-term Coeff="-0.0372246909242" Exp="25.6" /><Basis-term Coeff="0.00754541228669" Exp="51.2" /><Basis-term Coeff="-0.000894319651925" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.20280381218" Exp="0.2" /><Basis-term Coeff="2.70928712433" Exp="0.4" /><Basis-term Coeff="-0.879128648269" Exp="0.8" /><Basis-term Coeff="-0.102993443349" Exp="1.6" /><Basis-term Coeff="-1.08459689393" Exp="3.2" /><Basis-term Coeff="0.487645447404" Exp="6.4" /><Basis-term Coeff="0.101752025793" Exp="12.8" /><Basis-term Coeff="-0.0294074432735" Exp="25.6" /><Basis-term Coeff="-0.00464569396852" Exp="51.2" /><Basis-term Coeff="0.000539591289303" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="3.12451532366" Exp="0.2" /><Basis-term Coeff="-5.39617657859" Exp="0.4" /><Basis-term Coeff="3.90361931958" Exp="0.8" /><Basis-term Coeff="1.74338752488" Exp="1.6" /><Basis-term Coeff="-7.76215245697" Exp="3.2" /><Basis-term Coeff="8.1101760734" Exp="6.4" /><Basis-term Coeff="-2.86217213247" Exp="12.8" /><Basis-term Coeff="-0.0997329349573" Exp="25.6" /><Basis-term Coeff="0.262462190803" Exp="51.2" /><Basis-term Coeff="-0.0258408735942" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0190" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="1">
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            <Contraction Angular_momentum="f" nterms="1">
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            <Contraction Angular_momentum="f" nterms="1">
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            <Contraction Angular_momentum="g" nterms="1">
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        </Basis-set>
        <Basis-set name="vqz">
            <SA-MCSCF-Energy>-144.94261745</SA-MCSCF-Energy>
            <CISD-Energy>-145.63134650</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0527429314631" Exp="0.2" /><Basis-term Coeff="-0.0723128969574" Exp="0.4" /><Basis-term Coeff="0.537261920533" Exp="0.8" /><Basis-term Coeff="0.380111674529" Exp="1.6" /><Basis-term Coeff="0.520395673674" Exp="3.2" /><Basis-term Coeff="-0.493305407754" Exp="6.4" /><Basis-term Coeff="-0.0715421594197" Exp="12.8" /><Basis-term Coeff="0.0554977085842" Exp="25.6" /><Basis-term Coeff="-0.0103553875223" Exp="51.2" /><Basis-term Coeff="0.00108306405871" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="1">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="1">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="1">
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            <Contraction Angular_momentum="f" nterms="1">
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.4031186104" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.8157361746" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="5.2699427605" />
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            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.1680717468" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Ni">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Nickel</Name>
        <Atomic_number>28</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>18</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>18.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.22878924</Exp>
            </Local_component>
            <Local_component>
                <Coeff>76.11820629</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>4.46202418</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-82.85330412</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>4.44960456</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>120.84003628</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>11.62700064</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>58.54148726</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>9.57327085</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ni(0) 4s2_3d8</Valence-Configuration>
            <pp_energy>-169.21128347</pp_energy>
            <ae_energy>-169.21082972</ae_energy>
            <diff>-0.00045375</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(10+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-132.57049165</pp_energy>
            <ae_energy>-132.57049110</ae_energy>
            <diff>-0.00000055</diff>
            <pp_excitation_energy_eV>997.1095</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>997.0972</ae_excitation_energy_eV>
            <diff_eV>0.0123</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(11+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-120.83411391</pp_energy>
            <ae_energy>-120.83412291</ae_energy>
            <diff>0.00000900</diff>
            <pp_excitation_energy_eV>1316.4928</pp_excitation_energy_eV>
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            <ae_energy>-168.94099847</ae_energy>
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            <ae_excitation_energy_eV>7.3429</ae_excitation_energy_eV>
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        <Fit-data>
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        <Fit-data>
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            <ae_energy>-167.08898866</ae_energy>
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            <ae_excitation_energy_eV>57.7419</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Ni(-) 4s2_3d9</Valence-Configuration>
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            <ae_energy>-169.20315243</ae_energy>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        </Fit-data>
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    <Pseudopotential symbol="Cu">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Copper</Name>
        <Atomic_number>29</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>19</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
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                <Coeff>19.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>6.25149628</Exp>
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                <Coeff>118.77842940</Coeff>
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                <Exp>6.72725326</Exp>
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            <Local_component>
                <Coeff>-105.89982403</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>6.61024592</Exp>
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                <Coeff>127.35069424</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>12.36568715</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>71.22984900</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>11.16072939</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Cu(0) 4s2_3d9</Valence-Configuration>
            <pp_energy>-196.22715559</pp_energy>
            <ae_energy>-196.22738046</ae_energy>
            <diff>0.00022487</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(12+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-148.77801326</pp_energy>
            <ae_energy>-148.77801723</ae_energy>
            <diff>0.00000397</diff>
            <pp_excitation_energy_eV>1291.2383</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1291.2443</ae_excitation_energy_eV>
            <diff_eV>-0.0060</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(13+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-135.28696873</pp_energy>
            <ae_energy>-135.28699969</ae_energy>
            <diff>0.00003096</diff>
            <pp_excitation_energy_eV>1658.3714</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1658.3767</ae_excitation_energy_eV>
            <diff_eV>-0.0053</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(-) 4s2_3d10</Valence-Configuration>
            <pp_energy>        -196.22605561</pp_energy>
            <ae_energy>-196.22675131</ae_energy>
            <diff>0.00069570</diff>
            <pp_excitation_energy_eV>0.0299</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0171</ae_excitation_energy_eV>
            <diff_eV>0.0128</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(0) 4s1_3d10</Valence-Configuration>
            <pp_energy>        -196.22513400</pp_energy>
            <ae_energy>-196.22555786</ae_energy>
            <diff>0.00042386</diff>
            <pp_excitation_energy_eV>0.0550</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0496</ae_excitation_energy_eV>
            <diff_eV>0.0054</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(+) 4s1_3d9</Valence-Configuration>
            <pp_energy>-195.94988947</pp_energy>
            <ae_energy>-195.94930906</ae_energy>
            <diff>-0.00058041</diff>
            <pp_excitation_energy_eV>7.5453</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.5672</ae_excitation_energy_eV>
            <diff_eV>-0.0219</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(2+) 4s0_3d9</Valence-Configuration>
            <pp_energy>-195.34921128</pp_energy>
            <ae_energy>-195.34772938</ae_energy>
            <diff>-0.00148190</diff>
            <pp_excitation_energy_eV>23.8916</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>23.9380</ae_excitation_energy_eV>
            <diff_eV>-0.0464</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(2+) 4s1_3d8</Valence-Configuration>
            <pp_energy>-195.06080377</pp_energy>
            <ae_energy>-195.06052565</ae_energy>
            <diff>-0.00027812</diff>
            <pp_excitation_energy_eV>31.7400</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>31.7537</ae_excitation_energy_eV>
            <diff_eV>-0.0137</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(3+) 4s0_3d8</Valence-Configuration>
            <pp_energy>-194.02994818</pp_energy>
            <ae_energy>-194.03051301</ae_energy>
            <diff>0.00056483</diff>
            <pp_excitation_energy_eV>59.7928</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>59.7836</ae_excitation_energy_eV>
            <diff_eV>0.0093</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(1+) 4s0_3d8_4f1</Valence-Configuration>
            <pp_energy>-194.31213865</pp_energy>
            <ae_energy>-194.31273597</ae_energy>
            <diff>0.00059732</diff>
            <pp_excitation_energy_eV>52.1135</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>52.1034</ae_excitation_energy_eV>
            <diff_eV>0.0101</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-196.22371946</SA-MCSCF-Energy>
            <CISD-Energy>-197.02188976</CISD-Energy>
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                <Basis-term Coeff="0.0286878866897" Exp="0.2" /><Basis-term Coeff="-0.0364413530365" Exp="0.4" /><Basis-term Coeff="0.358763832032" Exp="0.8" /><Basis-term Coeff="0.474343247928" Exp="1.6" /><Basis-term Coeff="0.498447510592" Exp="3.2" /><Basis-term Coeff="-0.270094109886" Exp="6.4" /><Basis-term Coeff="-0.19207249392" Exp="12.8" /><Basis-term Coeff="0.0629633270568" Exp="25.6" /><Basis-term Coeff="-0.00853551842135" Exp="51.2" /><Basis-term Coeff="0.000812242437275" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0200" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
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            <Contraction Angular_momentum="p" nterms="1">
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            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="1">
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        <Basis-set name="vqz">
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            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.004617" Exp="18.594006" /><Basis-term Coeff="-0.078992" Exp="14.303011" /><Basis-term Coeff="0.652499" Exp="5.63142" /><Basis-term Coeff="0.379411" Exp="2.683011" /><Basis-term Coeff="-0.901852" Exp="1.258573" /><Basis-term Coeff="-0.351232" Exp="0.574084" /><Basis-term Coeff="0.465721" Exp="0.20923" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.097012" Exp="18.594006" /><Basis-term Coeff="0.041139" Exp="14.303011" /><Basis-term Coeff="1.373807" Exp="5.63142" /><Basis-term Coeff="-1.146739" Exp="2.683011" /><Basis-term Coeff="-0.893878" Exp="1.258573" /><Basis-term Coeff="1.379927" Exp="0.574084" /><Basis-term Coeff="0.241322" Exp="0.20923" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.774459" Exp="18.594006" /><Basis-term Coeff="-1.224682" Exp="14.303011" /><Basis-term Coeff="-1.163829" Exp="5.63142" /><Basis-term Coeff="3.273509" Exp="2.683011" /><Basis-term Coeff="-2.920338" Exp="1.258573" /><Basis-term Coeff="0.714647" Exp="0.574084" /><Basis-term Coeff="1.304414" Exp="0.20923" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1050" />
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            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.279289473482" Exp="0.2" /><Basis-term Coeff="-0.117221524191" Exp="0.4" /><Basis-term Coeff="0.420466340314" Exp="0.8" /><Basis-term Coeff="0.166556512124" Exp="1.6" /><Basis-term Coeff="0.31519384244" Exp="3.2" /><Basis-term Coeff="0.201127125456" Exp="6.4" /><Basis-term Coeff="0.128021225822" Exp="12.8" /><Basis-term Coeff="0.00894474569825" Exp="25.6" /><Basis-term Coeff="-0.00051734713442" Exp="51.2" /><Basis-term Coeff="2.47330807683e-05" Exp="102.4" /></Contraction>
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            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.559042452792" Exp="0.2" /><Basis-term Coeff="0.311209813481" Exp="0.4" /><Basis-term Coeff="-0.673079270153" Exp="0.8" /><Basis-term Coeff="-0.439206437259" Exp="1.6" /><Basis-term Coeff="-0.00502303372228" Exp="3.2" /><Basis-term Coeff="0.459743511842" Exp="6.4" /><Basis-term Coeff="0.174344933184" Exp="12.8" /><Basis-term Coeff="0.0102624920083" Exp="25.6" /><Basis-term Coeff="-0.000547044995007" Exp="51.2" /><Basis-term Coeff="2.50952178013e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.359493324621" Exp="0.2" /><Basis-term Coeff="0.027080367912" Exp="0.4" /><Basis-term Coeff="-0.53489270736" Exp="0.8" /><Basis-term Coeff="0.713328119735" Exp="1.6" /><Basis-term Coeff="0.88660500465" Exp="3.2" /><Basis-term Coeff="-0.645120024576" Exp="6.4" /><Basis-term Coeff="-0.335095834234" Exp="12.8" /><Basis-term Coeff="-0.0237144566392" Exp="25.6" /><Basis-term Coeff="0.00138858329048" Exp="51.2" /><Basis-term Coeff="-6.68466256842e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.8000" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.9385282397" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="8.5126094818" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.0335259438" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.2105677128" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="6.5520081520" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="5.0528626442" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Zn">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Zinc</Name>
        <Atomic_number>30</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>20</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>20.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>5.25282726</Exp>
            </Local_component>
            <Local_component>
                <Coeff>105.05654526</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.85433298</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-105.08806248</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>5.80452897</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>123.87006927</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>12.52174964</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>72.33499364</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>11.56019052</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Zn(0) 4s2_3d10</Valence-Configuration>
            <pp_energy>        -226.02288021</pp_energy>
            <ae_energy>-226.02289073</ae_energy>
            <diff>0.00001052</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(12+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-165.90200085</pp_energy>
            <ae_energy>-165.90202396</ae_energy>
            <diff>0.00002311</diff>
            <pp_excitation_energy_eV>1636.0755</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1636.0752</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(13+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-150.54218196</pp_energy>
            <ae_energy>-150.54221508</ae_energy>
            <diff>0.00003312</diff>
            <pp_excitation_energy_eV>2054.0638</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2054.0632</ae_excitation_energy_eV>
            <diff_eV>0.0006</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(2+) 4s0_3d10</Valence-Configuration>
            <pp_energy>        -225.11758253</pp_energy>
            <ae_energy>-225.11790741</ae_energy>
            <diff>0.00032488</diff>
            <pp_excitation_energy_eV>24.6360</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>24.6274</ae_excitation_energy_eV>
            <diff_eV>0.0086</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(1+) 4s1_3d10</Valence-Configuration>
            <pp_energy>        -225.73680179</pp_energy>
            <ae_energy>-225.73671796</ae_energy>
            <diff>-0.00008383</diff>
            <pp_excitation_energy_eV>7.7851</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.7876</ae_excitation_energy_eV>
            <diff_eV>-0.0026</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(3+) 4s0_3d9</Valence-Configuration>
            <pp_energy>-223.75249597</pp_energy>
            <ae_energy>-223.75250450</ae_energy>
            <diff>0.00000853</diff>
            <pp_excitation_energy_eV>61.7842</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>61.7842</ae_excitation_energy_eV>
            <diff_eV>-0.0001</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(1+) 4s0_3d10_4f1</Valence-Configuration>
            <pp_energy>-225.24267915</pp_energy>
            <ae_energy>-225.24302264</ae_energy>
            <diff>0.00034349</diff>
            <pp_excitation_energy_eV>21.2317</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.2226</ae_excitation_energy_eV>
            <diff_eV>0.0091</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(1+) 4s0_3d10_5p1</Valence-Configuration>
            <pp_energy>-225.30939052</pp_energy>
            <ae_energy>-225.30848368</ae_energy>
            <diff>-0.00090684</diff>
            <pp_excitation_energy_eV>19.4163</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.4412</ae_excitation_energy_eV>
            <diff_eV>-0.0250</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(1+) 4s0_3d10_6s1</Valence-Configuration>
            <pp_energy>-225.25283119</pp_energy>
            <ae_energy>-225.25300049</ae_energy>
            <diff>0.00016930</diff>
            <pp_excitation_energy_eV>20.9554</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>20.9511</ae_excitation_energy_eV>
            <diff_eV>0.0043</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(1+) 4s0_3d10_5d1</Valence-Configuration>
            <pp_energy>-225.23819831</pp_energy>
            <ae_energy>-225.23849323</ae_energy>
            <diff>0.00029492</diff>
            <pp_excitation_energy_eV>21.3536</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.3459</ae_excitation_energy_eV>
            <diff_eV>0.0077</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-226.02220271</SA-MCSCF-Energy>
            <CISD-Energy>-226.82521785</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0257694490219" Exp="0.2" /><Basis-term Coeff="-0.0503068990358" Exp="0.4" /><Basis-term Coeff="0.317556133021" Exp="0.8" /><Basis-term Coeff="0.442453306727" Exp="1.6" /><Basis-term Coeff="0.560094547757" Exp="3.2" /><Basis-term Coeff="-0.177124763485" Exp="6.4" /><Basis-term Coeff="-0.2686087921" Exp="12.8" /><Basis-term Coeff="0.0763458699345" Exp="25.6" /><Basis-term Coeff="-0.00975100892765" Exp="51.2" /><Basis-term Coeff="0.000941184052691" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.05926935301" Exp="0.2" /><Basis-term Coeff="-1.85037204149" Exp="0.4" /><Basis-term Coeff="1.14131102496" Exp="0.8" /><Basis-term Coeff="-0.932797991899" Exp="1.6" /><Basis-term Coeff="0.187334524623" Exp="3.2" /><Basis-term Coeff="-0.111726798558" Exp="6.4" /><Basis-term Coeff="0.129036586547" Exp="12.8" /><Basis-term Coeff="-0.0346442089803" Exp="25.6" /><Basis-term Coeff="0.00560306816229" Exp="51.2" /><Basis-term Coeff="-0.00064217984156" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.02053504643" Exp="0.2" /><Basis-term Coeff="-2.53268672872" Exp="0.4" /><Basis-term Coeff="1.25352075498" Exp="0.8" /><Basis-term Coeff="-0.614304511362" Exp="1.6" /><Basis-term Coeff="1.0648904405" Exp="3.2" /><Basis-term Coeff="-0.14182858067" Exp="6.4" /><Basis-term Coeff="-0.165325200845" Exp="12.8" /><Basis-term Coeff="0.000334180252694" Exp="25.6" /><Basis-term Coeff="0.0140648099862" Exp="51.2" /><Basis-term Coeff="-0.0016400293195" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.439422004079" Exp="0.2" /><Basis-term Coeff="1.39378110891" Exp="0.4" /><Basis-term Coeff="-3.08866297687" Exp="0.8" /><Basis-term Coeff="0.544677551763" Exp="1.6" /><Basis-term Coeff="1.16229258348" Exp="3.2" /><Basis-term Coeff="0.478519480655" Exp="6.4" /><Basis-term Coeff="-0.564412324887" Exp="12.8" /><Basis-term Coeff="0.0153817513204" Exp="25.6" /><Basis-term Coeff="0.0369368149998" Exp="51.2" /><Basis-term Coeff="-0.00394631956556" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0250" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.015147" Exp="21.442521" /><Basis-term Coeff="-0.059821" Exp="16.493675" /><Basis-term Coeff="0.248797" Exp="5.884905" /><Basis-term Coeff="0.405926" Exp="2.911305" /><Basis-term Coeff="0.344426" Exp="1.449559" /><Basis-term Coeff="0.132627" Exp="0.699905" /><Basis-term Coeff="0.01144" Exp="0.276113" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.008913" Exp="21.442521" /><Basis-term Coeff="0.056732" Exp="16.493675" /><Basis-term Coeff="-0.378364" Exp="5.884905" /><Basis-term Coeff="-0.323737" Exp="2.911305" /><Basis-term Coeff="0.120265" Exp="1.449559" /><Basis-term Coeff="0.390628" Exp="0.699905" /><Basis-term Coeff="0.317217" Exp="0.276113" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.002837" Exp="21.442521" /><Basis-term Coeff="-0.076615" Exp="16.493675" /><Basis-term Coeff="0.684701" Exp="5.884905" /><Basis-term Coeff="0.341587" Exp="2.911305" /><Basis-term Coeff="-0.832886" Exp="1.449559" /><Basis-term Coeff="-0.415762" Exp="0.699905" /><Basis-term Coeff="0.243662" Exp="0.276113" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.122936" Exp="21.442521" /><Basis-term Coeff="-0.07515" Exp="16.493675" /><Basis-term Coeff="-1.440238" Exp="5.884905" /><Basis-term Coeff="1.250002" Exp="2.911305" /><Basis-term Coeff="0.855954" Exp="1.449559" /><Basis-term Coeff="-1.113359" Exp="0.699905" /><Basis-term Coeff="-0.78107" Exp="0.276113" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1400" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="6">
                <Basis-term Coeff="0.069648" Exp="16.423495" /><Basis-term Coeff="0.25445" Exp="8.076103" /><Basis-term Coeff="0.331895" Exp="3.561545" /><Basis-term Coeff="0.336792" Exp="1.522508" /><Basis-term Coeff="0.249702" Exp="0.61835" /><Basis-term Coeff="0.092431" Exp="0.226736" /></Contraction>
            <Contraction Angular_momentum="d" nterms="6">
                <Basis-term Coeff="-0.096634" Exp="16.423495" /><Basis-term Coeff="-0.394295" Exp="8.076103" /><Basis-term Coeff="-0.368146" Exp="3.561545" /><Basis-term Coeff="0.225925" Exp="1.522508" /><Basis-term Coeff="0.518695" Exp="0.61835" /><Basis-term Coeff="0.251161" Exp="0.226736" /></Contraction>
            <Contraction Angular_momentum="d" nterms="6">
                <Basis-term Coeff="-0.091934" Exp="16.423495" /><Basis-term Coeff="-0.582693" Exp="8.076103" /><Basis-term Coeff="0.115688" Exp="3.561545" /><Basis-term Coeff="0.873563" Exp="1.522508" /><Basis-term Coeff="-0.287109" Exp="0.61835" /><Basis-term Coeff="-0.552124" Exp="0.226736" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1140" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.8988646269" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="6.7624931335" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="5.4179272652" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <SA-MCSCF-Energy>-226.02229473</SA-MCSCF-Energy>
            <CISD-Energy>-226.92149406</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0257694490219" Exp="0.2" /><Basis-term Coeff="-0.0503068990358" Exp="0.4" /><Basis-term Coeff="0.317556133021" Exp="0.8" /><Basis-term Coeff="0.442453306727" Exp="1.6" /><Basis-term Coeff="0.560094547757" Exp="3.2" /><Basis-term Coeff="-0.177124763485" Exp="6.4" /><Basis-term Coeff="-0.2686087921" Exp="12.8" /><Basis-term Coeff="0.0763458699345" Exp="25.6" /><Basis-term Coeff="-0.00975100892765" Exp="51.2" /><Basis-term Coeff="0.000941184052691" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.05926935301" Exp="0.2" /><Basis-term Coeff="-1.85037204149" Exp="0.4" /><Basis-term Coeff="1.14131102496" Exp="0.8" /><Basis-term Coeff="-0.932797991899" Exp="1.6" /><Basis-term Coeff="0.187334524623" Exp="3.2" /><Basis-term Coeff="-0.111726798558" Exp="6.4" /><Basis-term Coeff="0.129036586547" Exp="12.8" /><Basis-term Coeff="-0.0346442089803" Exp="25.6" /><Basis-term Coeff="0.00560306816229" Exp="51.2" /><Basis-term Coeff="-0.00064217984156" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.02053504643" Exp="0.2" /><Basis-term Coeff="-2.53268672872" Exp="0.4" /><Basis-term Coeff="1.25352075498" Exp="0.8" /><Basis-term Coeff="-0.614304511362" Exp="1.6" /><Basis-term Coeff="1.0648904405" Exp="3.2" /><Basis-term Coeff="-0.14182858067" Exp="6.4" /><Basis-term Coeff="-0.165325200845" Exp="12.8" /><Basis-term Coeff="0.000334180252694" Exp="25.6" /><Basis-term Coeff="0.0140648099862" Exp="51.2" /><Basis-term Coeff="-0.0016400293195" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.439422004079" Exp="0.2" /><Basis-term Coeff="1.39378110891" Exp="0.4" /><Basis-term Coeff="-3.08866297687" Exp="0.8" /><Basis-term Coeff="0.544677551763" Exp="1.6" /><Basis-term Coeff="1.16229258348" Exp="3.2" /><Basis-term Coeff="0.478519480655" Exp="6.4" /><Basis-term Coeff="-0.564412324887" Exp="12.8" /><Basis-term Coeff="0.0153817513204" Exp="25.6" /><Basis-term Coeff="0.0369368149998" Exp="51.2" /><Basis-term Coeff="-0.00394631956556" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-3.59615929962" Exp="0.2" /><Basis-term Coeff="6.68204275105" Exp="0.4" /><Basis-term Coeff="-3.99215022048" Exp="0.8" /><Basis-term Coeff="0.525069467547" Exp="1.6" /><Basis-term Coeff="-1.55946695308" Exp="3.2" /><Basis-term Coeff="2.93192404491" Exp="6.4" /><Basis-term Coeff="-0.9633912485" Exp="12.8" /><Basis-term Coeff="-0.268534445001" Exp="25.6" /><Basis-term Coeff="0.184874104871" Exp="51.2" /><Basis-term Coeff="-0.0193145255072" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0250" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.015147" Exp="21.442521" /><Basis-term Coeff="-0.059821" Exp="16.493675" /><Basis-term Coeff="0.248797" Exp="5.884905" /><Basis-term Coeff="0.405926" Exp="2.911305" /><Basis-term Coeff="0.344426" Exp="1.449559" /><Basis-term Coeff="0.132627" Exp="0.699905" /><Basis-term Coeff="0.01144" Exp="0.276113" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.008913" Exp="21.442521" /><Basis-term Coeff="0.056732" Exp="16.493675" /><Basis-term Coeff="-0.378364" Exp="5.884905" /><Basis-term Coeff="-0.323737" Exp="2.911305" /><Basis-term Coeff="0.120265" Exp="1.449559" /><Basis-term Coeff="0.390628" Exp="0.699905" /><Basis-term Coeff="0.317217" Exp="0.276113" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.002837" Exp="21.442521" /><Basis-term Coeff="-0.076615" Exp="16.493675" /><Basis-term Coeff="0.684701" Exp="5.884905" /><Basis-term Coeff="0.341587" Exp="2.911305" /><Basis-term Coeff="-0.832886" Exp="1.449559" /><Basis-term Coeff="-0.415762" Exp="0.699905" /><Basis-term Coeff="0.243662" Exp="0.276113" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.122936" Exp="21.442521" /><Basis-term Coeff="-0.07515" Exp="16.493675" /><Basis-term Coeff="-1.440238" Exp="5.884905" /><Basis-term Coeff="1.250002" Exp="2.911305" /><Basis-term Coeff="0.855954" Exp="1.449559" /><Basis-term Coeff="-1.113359" Exp="0.699905" /><Basis-term Coeff="-0.78107" Exp="0.276113" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.783495" Exp="21.442521" /><Basis-term Coeff="1.165359" Exp="16.493675" /><Basis-term Coeff="1.423092" Exp="5.884905" /><Basis-term Coeff="-3.725499" Exp="2.911305" /><Basis-term Coeff="3.049883" Exp="1.449559" /><Basis-term Coeff="-0.269493" Exp="0.699905" /><Basis-term Coeff="-1.79306" Exp="0.276113" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1400" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="6">
                <Basis-term Coeff="0.069648" Exp="16.423495" /><Basis-term Coeff="0.25445" Exp="8.076103" /><Basis-term Coeff="0.331895" Exp="3.561545" /><Basis-term Coeff="0.336792" Exp="1.522508" /><Basis-term Coeff="0.249702" Exp="0.61835" /><Basis-term Coeff="0.092431" Exp="0.226736" /></Contraction>
            <Contraction Angular_momentum="d" nterms="6">
                <Basis-term Coeff="-0.096634" Exp="16.423495" /><Basis-term Coeff="-0.394295" Exp="8.076103" /><Basis-term Coeff="-0.368146" Exp="3.561545" /><Basis-term Coeff="0.225925" Exp="1.522508" /><Basis-term Coeff="0.518695" Exp="0.61835" /><Basis-term Coeff="0.251161" Exp="0.226736" /></Contraction>
            <Contraction Angular_momentum="d" nterms="6">
                <Basis-term Coeff="-0.091934" Exp="16.423495" /><Basis-term Coeff="-0.582693" Exp="8.076103" /><Basis-term Coeff="0.115688" Exp="3.561545" /><Basis-term Coeff="0.873563" Exp="1.522508" /><Basis-term Coeff="-0.287109" Exp="0.61835" /><Basis-term Coeff="-0.552124" Exp="0.226736" /></Contraction>
            <Contraction Angular_momentum="d" nterms="6">
                <Basis-term Coeff="-0.199538" Exp="16.423495" /><Basis-term Coeff="-0.755426" Exp="8.076103" /><Basis-term Coeff="1.161486" Exp="3.561545" /><Basis-term Coeff="-0.089947" Exp="1.522508" /><Basis-term Coeff="-0.90798" Exp="0.61835" /><Basis-term Coeff="0.607735" Exp="0.226736" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.1140" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.1003636122" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.4493491650" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="9.1187257767" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.4589364529" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="7.1979131699" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="5.7100677490" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Ga">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Gallium</Name>
        <Atomic_number>31</Atomic_number>
        <Number_of_replaced_protons>28</Number_of_replaced_protons>
        <Effective_core_charge>3</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>3.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.22544253</Exp>
            </Local_component>
            <Local_component>
                <Coeff>3.67632759</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.71065133</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-11.23828733</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.33931968</Exp>
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                <Coeff>57.88512249</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.48772664</Exp>
                <Proj>0</Proj>
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            <Non-local_component>
                <Coeff>43.67871044</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.12489462</Exp>
                <Proj>1</Proj>
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                <Coeff>17.97137628</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.27124173</Exp>
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        </Gaussian_expansion>
        <Fit-data>
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            <ae_energy>-1.97772319</ae_energy>
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            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(++) 4d1</Valence-Configuration>
            <pp_energy>-0.46345862</pp_energy>
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            <diff>0.00073847</diff>
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            <ae_excitation_energy_eV>41.1877</ae_excitation_energy_eV>
            <diff_eV>0.0293</diff_eV>
        </Fit-data>
        <Fit-data>
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            <pp_energy>-1.49278548</pp_energy>
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            <diff>0.00081631</diff>
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            <ae_excitation_energy_eV>13.1744</ae_excitation_energy_eV>
            <diff_eV>0.0314</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(+) 4s1_4d1</Valence-Configuration>
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            <ae_excitation_energy_eV>18.1545</ae_excitation_energy_eV>
            <diff_eV>-0.0159</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s1_4d2</Valence-Configuration>
            <pp_energy>-1.38466967</pp_energy>
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            <diff>-0.00111932</diff>
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            <ae_excitation_energy_eV>16.1693</ae_excitation_energy_eV>
            <diff_eV>-0.0213</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(+) 4s1_4f1</Valence-Configuration>
            <pp_energy>-1.21388941</pp_energy>
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            <ae_excitation_energy_eV>20.7910</ae_excitation_energy_eV>
            <diff_eV>0.0045</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s1_4p2</Valence-Configuration>
            <pp_energy>-1.77339231</pp_energy>
            <ae_energy>-1.77270158</ae_energy>
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            <ae_excitation_energy_eV>5.5793</ae_excitation_energy_eV>
            <diff_eV>-0.0096</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(+) 4s1_5d1</Valence-Configuration>
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            <ae_energy>-1.21276825</ae_energy>
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            <ae_excitation_energy_eV>20.8168</ae_excitation_energy_eV>
            <diff_eV>-0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(+) 4s2</Valence-Configuration>
            <pp_energy>-1.77708431</pp_energy>
            <ae_energy>-1.77763039</ae_energy>
            <diff>0.00054608</diff>
            <pp_excitation_energy_eV>5.4692</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.4451</ae_excitation_energy_eV>
            <diff_eV>0.0241</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s2_4f1</Valence-Configuration>
            <pp_energy>-1.80834614</pp_energy>
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            <diff>0.00054578</diff>
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            <ae_excitation_energy_eV>4.5944</ae_excitation_energy_eV>
            <diff_eV>0.0240</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(-) 4s2_4p2</Valence-Configuration>
            <pp_energy>-1.96613113</pp_energy>
            <ae_energy>-1.96517643</ae_energy>
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            <ae_excitation_energy_eV>0.3414</ae_excitation_energy_eV>
            <diff_eV>-0.0168</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s2_5s1</Valence-Configuration>
            <pp_energy>-1.87650085</pp_energy>
            <ae_energy>-1.87757220</ae_energy>
            <diff>0.00107135</diff>
            <pp_excitation_energy_eV>2.7638</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.7254</ae_excitation_energy_eV>
            <diff_eV>0.0383</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s2_4d1</Valence-Configuration>
            <pp_energy>-1.83384477</pp_energy>
            <ae_energy>-1.83459315</ae_energy>
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            <pp_excitation_energy_eV>3.9246</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.8950</ae_excitation_energy_eV>
            <diff_eV>0.0296</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(++) 4f1</Valence-Configuration>
            <pp_energy>-0.28270087</pp_energy>
            <ae_energy>-0.28204634</ae_energy>
            <diff>-0.00065453</diff>
            <pp_excitation_energy_eV>46.1360</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>46.1446</ae_excitation_energy_eV>
            <diff_eV>-0.0086</diff_eV>
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        <Basis-set name="vdz">
            <HF-Energy>-1.975237</HF-Energy>
            <CCSD_T_Energy>-2.019073</CCSD_T_Energy>
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                <Basis-term Coeff="1.000000" Exp="0.027155" />
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                <Basis-term Coeff="1.000000" Exp="0.182311" />
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-1.977538</HF-Energy>
            <CCSD_T_Energy>-2.028322</CCSD_T_Energy>
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                <Basis-term Coeff="1.81241258502" Exp="0.2" /><Basis-term Coeff="-1.31898243263" Exp="0.4" /><Basis-term Coeff="0.863775439393" Exp="0.8" /><Basis-term Coeff="-0.920887248488" Exp="1.6" /><Basis-term Coeff="0.45172936269" Exp="3.2" /><Basis-term Coeff="-0.143033617252" Exp="6.4" /><Basis-term Coeff="0.0440285085588" Exp="12.8" /><Basis-term Coeff="-0.0124125396071" Exp="25.6" /><Basis-term Coeff="0.0026626980371" Exp="51.2" /><Basis-term Coeff="-0.000351954066448" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.05276905899" Exp="0.2" /><Basis-term Coeff="-0.702267509851" Exp="0.4" /><Basis-term Coeff="0.396750899568" Exp="0.8" /><Basis-term Coeff="-0.22717894576" Exp="1.6" /><Basis-term Coeff="0.0720806619816" Exp="3.2" /><Basis-term Coeff="-0.0178873131426" Exp="6.4" /><Basis-term Coeff="0.00416229703385" Exp="12.8" /><Basis-term Coeff="-0.000785292948609" Exp="25.6" /><Basis-term Coeff="0.000137469406464" Exp="51.2" /><Basis-term Coeff="-1.21537197724e-05" Exp="102.4" /></Contraction>
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    <Pseudopotential symbol="Ge">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Germanium</Name>
        <Atomic_number>32</Atomic_number>
        <Number_of_replaced_protons>28</Number_of_replaced_protons>
        <Effective_core_charge>4</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
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                <Coeff>4.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.88492329</Exp>
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                <Coeff>7.53969315</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>9.98137268</Exp>
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            <Local_component>
                <Coeff>-13.13622589</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.98008364</Exp>
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                <Coeff>61.26369269</Coeff>
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                <Coeff>55.52495744</Coeff>
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                <Coeff>23.49168485</Coeff>
                <r_to_n>0</r_to_n>
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            <ae_energy>-3.63184989</ae_energy>
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            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ge(++) 4s1_4p2</Valence-Configuration>
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            <ae_energy>-2.12601461</ae_energy>
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            <ae_excitation_energy_eV>40.9784</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ge(0) 4s1_4p3</Valence-Configuration>
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            <ae_energy>-3.09222744</ae_energy>
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            <ae_excitation_energy_eV>14.6848</ae_excitation_energy_eV>
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        <Fit-data>
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            <ae_excitation_energy_eV>7.7458</ae_excitation_energy_eV>
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        <Fit-data>
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            <ae_energy>-2.82261006</ae_energy>
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            <ae_excitation_energy_eV>22.0219</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ge(0) 4s2_4d2</Valence-Configuration>
            <pp_energy>-3.05302909</pp_energy>
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            <ae_excitation_energy_eV>15.7609</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ge(+) 4s2_4f1</Valence-Configuration>
            <pp_energy>-3.12659208</pp_energy>
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            <ae_excitation_energy_eV>13.7639</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ge(+) 4s2_4p1</Valence-Configuration>
            <pp_energy>-2.94809523</pp_energy>
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            <ae_excitation_energy_eV>18.6077</ae_excitation_energy_eV>
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        <Fit-data>
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            <ae_excitation_energy_eV>6.8756</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ge(-) 4s2_4p3</Valence-Configuration>
            <pp_energy>-3.41141853</pp_energy>
            <ae_energy>-3.41168550</ae_energy>
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            <ae_excitation_energy_eV>5.9914</ae_excitation_energy_eV>
            <diff_eV>0.0034</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ge(+) 4s2_5d1</Valence-Configuration>
            <pp_energy>-3.63808848</pp_energy>
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            <ae_excitation_energy_eV>-0.1595</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ge(+) 4s2_5f1</Valence-Configuration>
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            <ae_excitation_energy_eV>18.5408</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ge(0) 4s2_4p1_4f1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Ge(0) 4s2_4p1_5f1</Valence-Configuration>
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            <HF-Energy>-3.651512</HF-Energy>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Arsenic</Name>
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                <Coeff>5.00000000</Coeff>
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                <Exp>9.96302171</Exp>
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                <Coeff>-14.92625816</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.86158567</Exp>
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                <Coeff>73.75553709</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.54546456</Exp>
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                <Coeff>68.03580909</Coeff>
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                <Coeff>23.32540737</Coeff>
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            <ae_energy>-5.97388037</ae_energy>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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            <ae_excitation_energy_eV>19.0332</ae_excitation_energy_eV>
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        <Fit-data>
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            <ae_excitation_energy_eV>22.2435</ae_excitation_energy_eV>
            <diff_eV>-0.0032</diff_eV>
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        <Fit-data>
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            <pp_energy>-5.66662485</pp_energy>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>As(++) 4s2_5d1</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
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            <ae_excitation_energy_eV>48.0765</ae_excitation_energy_eV>
            <diff_eV>-0.0083</diff_eV>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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                <Basis-term Coeff="1.000000" Exp="0.062467" />
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                <Basis-term Coeff="0.806300857407" Exp="0.2" /><Basis-term Coeff="0.0702463115641" Exp="0.4" /><Basis-term Coeff="0.26935462885" Exp="0.8" /><Basis-term Coeff="-0.138268311123" Exp="1.6" /><Basis-term Coeff="-0.0529591443899" Exp="3.2" /><Basis-term Coeff="0.017688551907" Exp="6.4" /><Basis-term Coeff="-0.00115839854477" Exp="12.8" /><Basis-term Coeff="-5.11225532076e-05" Exp="25.6" /><Basis-term Coeff="1.65676096421e-05" Exp="51.2" /><Basis-term Coeff="-1.5587326283e-06" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.348649" />
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        <Basis-set name="vtz">
            <HF-Energy>-9.132375</HF-Energy>
            <CCSD_T_Energy>-9.258881</CCSD_T_Energy>
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                <Basis-term Coeff="0.908034354455" Exp="0.2" /><Basis-term Coeff="0.0825656210705" Exp="0.4" /><Basis-term Coeff="0.32992665002" Exp="0.8" /><Basis-term Coeff="-0.478891892834" Exp="1.6" /><Basis-term Coeff="-0.0647383183913" Exp="3.2" /><Basis-term Coeff="0.083028891929" Exp="6.4" /><Basis-term Coeff="-0.0149752346332" Exp="12.8" /><Basis-term Coeff="0.00146364437969" Exp="25.6" /><Basis-term Coeff="-1.92353144145e-05" Exp="51.2" /><Basis-term Coeff="-3.37260315918e-05" Exp="102.4" /></Contraction>
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    <Pseudopotential symbol="Br">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Bromine</Name>
        <Atomic_number>35</Atomic_number>
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                <Coeff>7.00000000</Coeff>
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                <Exp>1.86793881</Exp>
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                <Coeff>13.07557164</Coeff>
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                <Exp>5.30536536</Exp>
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                <Coeff>-18.79056037</Coeff>
                <r_to_n>0</r_to_n>
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                <Coeff>88.58537968</Coeff>
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                <Coeff>79.43718432</Coeff>
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                <Coeff>29.35463757</Coeff>
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                <Exp>3.03534088</Exp>
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        <Fit-data>
            <Valence-Configuration>Br(0) 4s2_4p5</Valence-Configuration>
            <pp_energy>-13.12430968</pp_energy>
            <ae_energy>-13.12442152</ae_energy>
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            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(+) 4s2_4p2_4d2</Valence-Configuration>
            <pp_energy>-11.56040108</pp_energy>
            <ae_energy>-11.56061004</ae_energy>
            <diff>0.00020896</diff>
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            <ae_excitation_energy_eV>42.5562</ae_excitation_energy_eV>
            <diff_eV>0.0026</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Br(++) 4s2_4p3</Valence-Configuration>
            <pp_energy>-11.89946004</pp_energy>
            <ae_energy>-11.89950980</ae_energy>
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            <pp_excitation_energy_eV>33.3320</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>33.3336</ae_excitation_energy_eV>
            <diff_eV>-0.0017</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Br(+) 4s2_4p3_4d1</Valence-Configuration>
            <pp_energy>-12.17007066</pp_energy>
            <ae_energy>-12.16946655</ae_energy>
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            <ae_excitation_energy_eV>25.9873</ae_excitation_energy_eV>
            <diff_eV>-0.0195</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Br(+) 4s2_4p3_4f1</Valence-Configuration>
            <pp_energy>-12.02512393</pp_energy>
            <ae_energy>-12.02522240</ae_energy>
            <diff>0.00009847</diff>
            <pp_excitation_energy_eV>29.9123</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>29.9126</ae_excitation_energy_eV>
            <diff_eV>-0.0004</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(+) 4s2_4p3_5d1</Valence-Configuration>
            <pp_energy>-12.04245653</pp_energy>
            <ae_energy>-12.04244170</ae_energy>
            <diff>-0.00001483</diff>
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            <ae_excitation_energy_eV>29.4440</ae_excitation_energy_eV>
            <diff_eV>-0.0034</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(+) 4s2_4p4</Valence-Configuration>
            <pp_energy>-12.70052248</pp_energy>
            <ae_energy>-12.70066461</ae_energy>
            <diff>0.00014213</diff>
            <pp_excitation_energy_eV>11.5326</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.5317</ae_excitation_energy_eV>
            <diff_eV>0.0008</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(0) 4s2_4p4_4d1</Valence-Configuration>
            <pp_energy>-12.76018633</pp_energy>
            <ae_energy>-12.76019601</ae_energy>
            <diff>0.00000968</diff>
            <pp_excitation_energy_eV>9.9089</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.9117</ae_excitation_energy_eV>
            <diff_eV>-0.0028</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(0) 4s2_4p4_4f1</Valence-Configuration>
            <pp_energy>-12.73178261</pp_energy>
            <ae_energy>-12.73192623</ae_energy>
            <diff>0.00014362</diff>
            <pp_excitation_energy_eV>10.6819</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.6810</ae_excitation_energy_eV>
            <diff_eV>0.0009</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(0) 4s2_4p4_5p1</Valence-Configuration>
            <pp_energy>-12.78518318</pp_energy>
            <ae_energy>-12.78520976</ae_energy>
            <diff>0.00002658</diff>
            <pp_excitation_energy_eV>9.2287</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.2310</ae_excitation_energy_eV>
            <diff_eV>-0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(0) 4s2_4p4_5s1</Valence-Configuration>
            <pp_energy>-12.82968280</pp_energy>
            <ae_energy>-12.82936978</ae_energy>
            <diff>-0.00031302</diff>
            <pp_excitation_energy_eV>8.0177</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.0293</ae_excitation_energy_eV>
            <diff_eV>-0.0116</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(-) 4s2_4p6</Valence-Configuration>
            <pp_energy>-13.21735308</pp_energy>
            <ae_energy>-13.21727531</ae_energy>
            <diff>-0.00007777</diff>
            <pp_excitation_energy_eV>-2.5320</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-2.5268</ae_excitation_energy_eV>
            <diff_eV>-0.0052</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(0) 4s2_4p3_5f1</Valence-Configuration>
            <pp_energy>-12.72053083</pp_energy>
            <ae_energy>-12.72067423</ae_energy>
            <diff>0.00014340</diff>
            <pp_excitation_energy_eV>10.9881</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.9872</ae_excitation_energy_eV>
            <diff_eV>0.0009</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(+) 4s2_4p3_5f1</Valence-Configuration>
            <pp_energy>-11.97997846</pp_energy>
            <ae_energy>-11.98007065</ae_energy>
            <diff>0.00009219</diff>
            <pp_excitation_energy_eV>31.1408</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>31.1413</ae_excitation_energy_eV>
            <diff_eV>-0.0005</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-13.124612</HF-Energy>
            <CCSD_T_Energy>-13.235352</CCSD_T_Energy>
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                <Basis-term Coeff="0.689218292061" Exp="0.2" /><Basis-term Coeff="0.316605431466" Exp="0.4" /><Basis-term Coeff="0.322887573736" Exp="0.8" /><Basis-term Coeff="-0.401484126834" Exp="1.6" /><Basis-term Coeff="-0.174598342989" Exp="3.2" /><Basis-term Coeff="0.112724919518" Exp="6.4" /><Basis-term Coeff="-0.0163665839002" Exp="12.8" /><Basis-term Coeff="0.00113756777669" Exp="25.6" /><Basis-term Coeff="5.62181218434e-05" Exp="51.2" /><Basis-term Coeff="-3.7985065263e-05" Exp="102.4" /></Contraction>
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        <Basis-set name="vtz">
            <HF-Energy>-13.125979</HF-Energy>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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            <pp_excitation_energy_eV>12.3159</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.3191</ae_excitation_energy_eV>
            <diff_eV>-0.0032</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Kr(0) 4s2_4p5_4f1</Valence-Configuration>
            <pp_energy>-17.67380450</pp_energy>
            <ae_energy>-17.67381608</ae_energy>
            <diff>0.00001158</diff>
            <pp_excitation_energy_eV>12.3806</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.3848</ae_excitation_energy_eV>
            <diff_eV>-0.0042</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-18.128728</HF-Energy>
            <CCSD_T_Energy>-18.252979</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.521178143936" Exp="0.2" /><Basis-term Coeff="0.446702917322" Exp="0.4" /><Basis-term Coeff="0.36692624241" Exp="0.8" /><Basis-term Coeff="-0.306559726012" Exp="1.6" /><Basis-term Coeff="-0.329709106657" Exp="3.2" /><Basis-term Coeff="0.175199332412" Exp="6.4" /><Basis-term Coeff="-0.0292666839124" Exp="12.8" /><Basis-term Coeff="0.0033279753238" Exp="25.6" /><Basis-term Coeff="-0.000149041607154" Exp="51.2" /><Basis-term Coeff="-8.25782820458e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.634619" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.559354580615" Exp="0.2" /><Basis-term Coeff="0.269976346387" Exp="0.4" /><Basis-term Coeff="0.304218736725" Exp="0.8" /><Basis-term Coeff="-0.0161289518005" Exp="1.6" /><Basis-term Coeff="-0.142584824671" Exp="3.2" /><Basis-term Coeff="0.02818091397" Exp="6.4" /><Basis-term Coeff="-0.000130609240715" Exp="12.8" /><Basis-term Coeff="-0.000489577887546" Exp="25.6" /><Basis-term Coeff="0.000123262363983" Exp="51.2" /><Basis-term Coeff="-9.27865282789e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.149902" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.487932" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-18.128728</HF-Energy>
            <CCSD_T_Energy>-18.321380</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.521178143936" Exp="0.2" /><Basis-term Coeff="0.446702917322" Exp="0.4" /><Basis-term Coeff="0.36692624241" Exp="0.8" /><Basis-term Coeff="-0.306559726012" Exp="1.6" /><Basis-term Coeff="-0.329709106657" Exp="3.2" /><Basis-term Coeff="0.175199332412" Exp="6.4" /><Basis-term Coeff="-0.0292666839124" Exp="12.8" /><Basis-term Coeff="0.0033279753238" Exp="25.6" /><Basis-term Coeff="-0.000149041607154" Exp="51.2" /><Basis-term Coeff="-8.25782820458e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.179349" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.755436" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.559354580615" Exp="0.2" /><Basis-term Coeff="0.269976346387" Exp="0.4" /><Basis-term Coeff="0.304218736725" Exp="0.8" /><Basis-term Coeff="-0.0161289518005" Exp="1.6" /><Basis-term Coeff="-0.142584824671" Exp="3.2" /><Basis-term Coeff="0.02818091397" Exp="6.4" /><Basis-term Coeff="-0.000130609240715" Exp="12.8" /><Basis-term Coeff="-0.000489577887546" Exp="25.6" /><Basis-term Coeff="0.000123262363983" Exp="51.2" /><Basis-term Coeff="-9.27865282789e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.094685" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.189991" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.279731" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.675347" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.685639" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Rb">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Rubidium</Name>
        <Atomic_number>37</Atomic_number>
        <Number_of_replaced_protons>36</Number_of_replaced_protons>
        <Effective_core_charge>1</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.38377252</Exp>
            </Local_component>
            <Local_component>
                <Coeff>4.38377252</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.19763054</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-14.25890642</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.92493011</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>120.87192624</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.14964523</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>110.02656159</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.75675227</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>22.44443305</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.97938422</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Rb(0) 5s1</Valence-Configuration>
            <pp_energy>-0.13958123</pp_energy>
            <ae_energy>-0.13960396</ae_energy>
            <diff>0.00002273</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(+) 4d1</Valence-Configuration>
            <pp_energy>-0.05959499</pp_energy>
            <ae_energy>-0.05977323</ae_energy>
            <diff>0.00017824</diff>
            <pp_excitation_energy_eV>2.1767</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.1724</ae_excitation_energy_eV>
            <diff_eV>0.0042</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 4f1</Valence-Configuration>
            <pp_energy>-0.03125373</pp_energy>
            <ae_energy>-0.03125730</ae_energy>
            <diff>0.00000357</diff>
            <pp_excitation_energy_eV>2.9479</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.9484</ae_excitation_energy_eV>
            <diff_eV>-0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(+) 5d1</Valence-Configuration>
            <pp_energy>-0.03400763</pp_energy>
            <ae_energy>-0.03377522</ae_energy>
            <diff>-0.00023241</diff>
            <pp_excitation_energy_eV>2.8730</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.8799</ae_excitation_energy_eV>
            <diff_eV>-0.0069</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 5f1</Valence-Configuration>
            <pp_energy>-0.02000319</pp_energy>
            <ae_energy>-0.02000608</ae_energy>
            <diff>0.00000289</diff>
            <pp_excitation_energy_eV>3.2541</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.2546</ae_excitation_energy_eV>
            <diff_eV>-0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(+) 5p1</Valence-Configuration>
            <pp_energy>-0.09032360</pp_energy>
            <ae_energy>-0.09026677</ae_energy>
            <diff>-0.00005683</diff>
            <pp_excitation_energy_eV>1.3405</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.3426</ae_excitation_energy_eV>
            <diff_eV>-0.0022</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 6p1</Valence-Configuration>
            <pp_energy>-0.04357375</pp_energy>
            <ae_energy>-0.04369605</ae_energy>
            <diff>0.00012230</diff>
            <pp_excitation_energy_eV>2.6127</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.6100</ae_excitation_energy_eV>
            <diff_eV>0.0027</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 6s1</Valence-Configuration>
            <pp_energy>-0.05877527</pp_energy>
            <ae_energy>-0.05870880</ae_energy>
            <diff>-0.00006647</diff>
            <pp_excitation_energy_eV>2.1990</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.2014</ae_excitation_energy_eV>
            <diff_eV>-0.0024</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 7p1</Valence-Configuration>
            <pp_energy>-0.02582508</pp_energy>
            <ae_energy>-0.02590707</ae_energy>
            <diff>0.00008199</diff>
            <pp_excitation_energy_eV>3.0957</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.0940</ae_excitation_energy_eV>
            <diff_eV>0.0016</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 7s1</Valence-Configuration>
            <pp_energy>-0.03246465</pp_energy>
            <ae_energy>-0.03243804</ae_energy>
            <diff>-0.00002661</diff>
            <pp_excitation_energy_eV>2.9150</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.9163</ae_excitation_energy_eV>
            <diff_eV>-0.0013</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.139568</HF-Energy>
            <CCSD_T_Energy>-0.139568</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.89190314468" Exp="0.2" /><Basis-term Coeff="-3.05854616776" Exp="0.4" /><Basis-term Coeff="2.25333538326" Exp="0.8" /><Basis-term Coeff="-1.18570893841" Exp="1.6" /><Basis-term Coeff="0.548288064346" Exp="3.2" /><Basis-term Coeff="-0.232644214729" Exp="6.4" /><Basis-term Coeff="0.0888626622944" Exp="12.8" /><Basis-term Coeff="-0.0287120768054" Exp="25.6" /><Basis-term Coeff="0.00674651742999" Exp="51.2" /><Basis-term Coeff="-0.000833590472772" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.017125" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-0.0233905050027" Exp="0.2" /><Basis-term Coeff="0.0636948918972" Exp="0.4" /><Basis-term Coeff="-0.0398799543108" Exp="0.8" /><Basis-term Coeff="0.0144030328652" Exp="1.6" /><Basis-term Coeff="-0.00431128234418" Exp="3.2" /><Basis-term Coeff="0.00124237322592" Exp="6.4" /><Basis-term Coeff="-0.000340221190315" Exp="12.8" /><Basis-term Coeff="7.66874088918e-05" Exp="25.6" /><Basis-term Coeff="-1.27154590697e-05" Exp="51.2" /><Basis-term Coeff="1.10991483259e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.014140" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.037953" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.139568</HF-Energy>
            <CCSD_T_Energy>-0.139568</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.89190314468" Exp="0.2" /><Basis-term Coeff="-3.05854616776" Exp="0.4" /><Basis-term Coeff="2.25333538326" Exp="0.8" /><Basis-term Coeff="-1.18570893841" Exp="1.6" /><Basis-term Coeff="0.548288064346" Exp="3.2" /><Basis-term Coeff="-0.232644214729" Exp="6.4" /><Basis-term Coeff="0.0888626622944" Exp="12.8" /><Basis-term Coeff="-0.0287120768054" Exp="25.6" /><Basis-term Coeff="0.00674651742999" Exp="51.2" /><Basis-term Coeff="-0.000833590472772" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.046223" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.150890" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-0.0233905050027" Exp="0.2" /><Basis-term Coeff="0.0636948918972" Exp="0.4" /><Basis-term Coeff="-0.0398799543108" Exp="0.8" /><Basis-term Coeff="0.0144030328652" Exp="1.6" /><Basis-term Coeff="-0.00431128234418" Exp="3.2" /><Basis-term Coeff="0.00124237322592" Exp="6.4" /><Basis-term Coeff="-0.000340221190315" Exp="12.8" /><Basis-term Coeff="7.66874088918e-05" Exp="25.6" /><Basis-term Coeff="-1.27154590697e-05" Exp="51.2" /><Basis-term Coeff="1.10991483259e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.017975" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.139593" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.048316" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.511469" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.061541" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Sr">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Strontium</Name>
        <Atomic_number>38</Atomic_number>
        <Number_of_replaced_protons>36</Number_of_replaced_protons>
        <Effective_core_charge>2</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>2.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.38393876</Exp>
            </Local_component>
            <Local_component>
                <Coeff>8.76787753</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.19649834</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-14.25524313</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.98991497</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>146.87160520</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.28683494</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>140.02622842</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.95674483</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>24.44548775</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.94831654</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Sr(0) 5s2</Valence-Configuration>
            <pp_energy>-0.55850082</pp_energy>
            <ae_energy>-0.55814353</ae_energy>
            <diff>-0.00035729</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(+) 4d1</Valence-Configuration>
            <pp_energy>-0.31178032</pp_energy>
            <ae_energy>-0.31151456</ae_energy>
            <diff>-0.00026576</diff>
            <pp_excitation_energy_eV>6.7140</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.7115</ae_excitation_energy_eV>
            <diff_eV>0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(+) 5p1</Valence-Configuration>
            <pp_energy>-0.28186665</pp_energy>
            <ae_energy>-0.28279725</ae_energy>
            <diff>0.00093060</diff>
            <pp_excitation_energy_eV>7.5281</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.4930</ae_excitation_energy_eV>
            <diff_eV>0.0350</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(0) 5p2</Valence-Configuration>
            <pp_energy>-0.40548343</pp_energy>
            <ae_energy>-0.40530383</ae_energy>
            <diff>-0.00017960</diff>
            <pp_excitation_energy_eV>4.1641</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.1592</ae_excitation_energy_eV>
            <diff_eV>0.0048</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(+) 5s1</Valence-Configuration>
            <pp_energy>-0.38348142</pp_energy>
            <ae_energy>-0.38362879</ae_energy>
            <diff>0.00014737</diff>
            <pp_excitation_energy_eV>4.7628</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.7491</ae_excitation_energy_eV>
            <diff_eV>0.0137</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(0) 5s1_4d1</Valence-Configuration>
            <pp_energy>-0.47982232</pp_energy>
            <ae_energy>-0.48021007</ae_energy>
            <diff>0.00038775</diff>
            <pp_excitation_energy_eV>2.1411</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.1208</ae_excitation_energy_eV>
            <diff_eV>0.0203</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(0) 5s1_4f1</Valence-Configuration>
            <pp_energy>-0.41483962</pp_energy>
            <ae_energy>-0.41498377</ae_energy>
            <diff>0.00014415</diff>
            <pp_excitation_energy_eV>3.9095</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.8958</ae_excitation_energy_eV>
            <diff_eV>0.0136</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(0) 5s1_5f1</Valence-Configuration>
            <pp_energy>-0.40356566</pp_energy>
            <ae_energy>-0.40371033</ae_energy>
            <diff>0.00014467</diff>
            <pp_excitation_energy_eV>4.2163</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.2026</ae_excitation_energy_eV>
            <diff_eV>0.0137</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(0) 5s1_5p1</Valence-Configuration>
            <pp_energy>-0.50297236</pp_energy>
            <ae_energy>-0.50181423</ae_energy>
            <diff>-0.00115813</diff>
            <pp_excitation_energy_eV>1.5111</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.5329</ae_excitation_energy_eV>
            <diff_eV>-0.0218</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(0) 5s1_6p1</Valence-Configuration>
            <pp_energy>-0.43304637</pp_energy>
            <ae_energy>-0.43313256</ae_energy>
            <diff>0.00008619</diff>
            <pp_excitation_energy_eV>3.4140</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.4019</ae_excitation_energy_eV>
            <diff_eV>0.0121</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(+) 6s1</Valence-Configuration>
            <pp_energy>-0.18103661</pp_energy>
            <ae_energy>-0.18184642</ae_energy>
            <diff>0.00080981</diff>
            <pp_excitation_energy_eV>10.2720</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.2402</ae_excitation_energy_eV>
            <diff_eV>0.0318</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(0) 6s2</Valence-Configuration>
            <pp_energy>-0.26181709</pp_energy>
            <ae_energy>-0.26275952</ae_energy>
            <diff>0.00094243</diff>
            <pp_excitation_energy_eV>8.0737</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.0383</ae_excitation_energy_eV>
            <diff_eV>0.0354</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(+) 4f</Valence-Configuration>
            <pp_energy>-0.12580108</pp_energy>
            <ae_energy>-0.12550926</ae_energy>
            <diff>-0.00029182</diff>
            <pp_excitation_energy_eV>11.7751</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.7733</ae_excitation_energy_eV>
            <diff_eV>0.0018</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sr(+) 5f</Valence-Configuration>
            <pp_energy>-0.08071119</pp_energy>
            <ae_energy>-0.08041145</ae_energy>
            <diff>-0.00029974</diff>
            <pp_excitation_energy_eV>13.0021</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.0006</ae_excitation_energy_eV>
            <diff_eV>0.0016</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-1.672139</HF-Energy>
            <CCSD_T_Energy>-1.737614</CCSD_T_Energy>
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                <Basis-term Coeff="0.688519195726" Exp="0.2" /><Basis-term Coeff="-1.12060079327" Exp="0.4" /><Basis-term Coeff="0.667777052063" Exp="0.8" /><Basis-term Coeff="-0.264303359332" Exp="1.6" /><Basis-term Coeff="0.107893172552" Exp="3.2" /><Basis-term Coeff="-0.0467092058199" Exp="6.4" /><Basis-term Coeff="0.0190367620017" Exp="12.8" /><Basis-term Coeff="-0.00656798101781" Exp="25.6" /><Basis-term Coeff="0.0015551383896" Exp="51.2" /><Basis-term Coeff="-0.000192791210535" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
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                <Basis-term Coeff="0.316372269218" Exp="0.2" /><Basis-term Coeff="-0.465851775006" Exp="0.4" /><Basis-term Coeff="0.226987549209" Exp="0.8" /><Basis-term Coeff="-0.066094426312" Exp="1.6" /><Basis-term Coeff="0.0162954710475" Exp="3.2" /><Basis-term Coeff="-0.00365084618826" Exp="6.4" /><Basis-term Coeff="0.000705426577439" Exp="12.8" /><Basis-term Coeff="-0.00017848079055" Exp="25.6" /><Basis-term Coeff="3.06496147379e-05" Exp="51.2" /><Basis-term Coeff="-2.71611465382e-06" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.433416" />
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-1.675765</HF-Energy>
            <CCSD_T_Energy>-1.745003</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.688519195726" Exp="0.2" /><Basis-term Coeff="-1.12060079327" Exp="0.4" /><Basis-term Coeff="0.667777052063" Exp="0.8" /><Basis-term Coeff="-0.264303359332" Exp="1.6" /><Basis-term Coeff="0.107893172552" Exp="3.2" /><Basis-term Coeff="-0.0467092058199" Exp="6.4" /><Basis-term Coeff="0.0190367620017" Exp="12.8" /><Basis-term Coeff="-0.00656798101781" Exp="25.6" /><Basis-term Coeff="0.0015551383896" Exp="51.2" /><Basis-term Coeff="-0.000192791210535" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="0.316372269218" Exp="0.2" /><Basis-term Coeff="-0.465851775006" Exp="0.4" /><Basis-term Coeff="0.226987549209" Exp="0.8" /><Basis-term Coeff="-0.066094426312" Exp="1.6" /><Basis-term Coeff="0.0162954710475" Exp="3.2" /><Basis-term Coeff="-0.00365084618826" Exp="6.4" /><Basis-term Coeff="0.000705426577439" Exp="12.8" /><Basis-term Coeff="-0.00017848079055" Exp="25.6" /><Basis-term Coeff="3.06496147379e-05" Exp="51.2" /><Basis-term Coeff="-2.71611465382e-06" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.164546" />
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    </Pseudopotential>
    <Pseudopotential symbol="In">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Indium</Name>
        <Atomic_number>49</Atomic_number>
        <Number_of_replaced_protons>46</Number_of_replaced_protons>
        <Effective_core_charge>3</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
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            <Local_component>
                <Coeff>3.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>0.84508372</Exp>
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                <Coeff>2.53525117</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.66019931</Exp>
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            <Local_component>
                <Coeff>-7.66579852</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.85764327</Exp>
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                <Coeff>58.16918845</Coeff>
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                <Exp>1.87837596</Exp>
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            <Non-local_component>
                <Coeff>43.63891951</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.51547534</Exp>
                <Proj>1</Proj>
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            <Non-local_component>
                <Coeff>17.93363847</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.83917399</Exp>
                <Proj>2</Proj>
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        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>In(0) 5s2_5p1</Valence-Configuration>
            <pp_energy>-1.79174228</pp_energy>
            <ae_energy>-1.79176142</ae_energy>
            <diff>0.00001914</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(++) 5d1</Valence-Configuration>
            <pp_energy>-0.43209379</pp_energy>
            <ae_energy>-0.43248469</ae_energy>
            <diff>0.00039090</diff>
            <pp_excitation_energy_eV>37.0003</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>36.9901</ae_excitation_energy_eV>
            <diff_eV>0.0101</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(0) 5p3</Valence-Configuration>
            <pp_energy>-1.35907425</pp_energy>
            <ae_energy>-1.35985829</ae_energy>
            <diff>0.00078404</diff>
            <pp_excitation_energy_eV>11.7742</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.7534</ae_excitation_energy_eV>
            <diff_eV>0.0208</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(+) 5d2</Valence-Configuration>
            <pp_energy>-0.67555535</pp_energy>
            <ae_energy>-0.67530088</ae_energy>
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            <ae_excitation_energy_eV>30.3824</ae_excitation_energy_eV>
            <diff_eV>-0.0074</diff_eV>
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        <Fit-data>
            <Valence-Configuration>In(0) 5s2_6d1</Valence-Configuration>
            <pp_energy>-1.63494304</pp_energy>
            <ae_energy>-1.63505914</ae_energy>
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            <ae_excitation_energy_eV>4.2644</ae_excitation_energy_eV>
            <diff_eV>0.0026</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(+) 5s2_5f1</Valence-Configuration>
            <pp_energy>-1.62314595</pp_energy>
            <ae_energy>-1.62340697</ae_energy>
            <diff>0.00026102</diff>
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            <ae_excitation_energy_eV>4.5814</ae_excitation_energy_eV>
            <diff_eV>0.0066</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(0) 5s1_5p2</Valence-Configuration>
            <pp_energy>-1.60966130</pp_energy>
            <ae_energy>-1.60867064</ae_energy>
            <diff>-0.00099066</diff>
            <pp_excitation_energy_eV>4.9550</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.9825</ae_excitation_energy_eV>
            <diff_eV>-0.0275</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(+) 5s1_4f1</Valence-Configuration>
            <pp_energy>-1.10501147</pp_energy>
            <ae_energy>-1.10361692</ae_energy>
            <diff>-0.00139455</diff>
            <pp_excitation_energy_eV>18.6881</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.7265</ae_excitation_energy_eV>
            <diff_eV>-0.0385</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(+) 5s2</Valence-Configuration>
            <pp_energy>-1.60312774</pp_energy>
            <ae_energy>-1.60338881</ae_energy>
            <diff>0.00026107</diff>
            <pp_excitation_energy_eV>5.1328</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.1262</ae_excitation_energy_eV>
            <diff_eV>0.0066</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(0) 5s2_4f1</Valence-Configuration>
            <pp_energy>-1.63440004</pp_energy>
            <ae_energy>-1.63466104</ae_energy>
            <diff>0.00026100</diff>
            <pp_excitation_energy_eV>4.2818</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.2752</ae_excitation_energy_eV>
            <diff_eV>0.0066</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(-) 5s2_5p2</Valence-Configuration>
            <pp_energy>-1.78479530</pp_energy>
            <ae_energy>-1.78426865</ae_energy>
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            <pp_excitation_energy_eV>0.1890</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.2039</ae_excitation_energy_eV>
            <diff_eV>-0.0149</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(0) 5s2_6s1</Valence-Configuration>
            <pp_energy>-1.69628066</pp_energy>
            <ae_energy>-1.69710654</ae_energy>
            <diff>0.00082588</diff>
            <pp_excitation_energy_eV>2.5978</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.5759</ae_excitation_energy_eV>
            <diff_eV>0.0220</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(0) 5s2_5d1</Valence-Configuration>
            <pp_energy>-1.65984247</pp_energy>
            <ae_energy>-1.65981766</ae_energy>
            <diff>-0.00002481</diff>
            <pp_excitation_energy_eV>3.5894</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.5906</ae_excitation_energy_eV>
            <diff_eV>-0.0012</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>In(++) 4f1</Valence-Configuration>
            <pp_energy>-0.28609931</pp_energy>
            <ae_energy>-0.28611535</ae_energy>
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            <pp_excitation_energy_eV>40.9732</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>40.9733</ae_excitation_energy_eV>
            <diff_eV>-0.0001</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-1.789168</HF-Energy>
            <CCSD_T_Energy>-1.828073</CCSD_T_Energy>
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                <Basis-term Coeff="2.06635754032" Exp="0.2" /><Basis-term Coeff="-1.66360958897" Exp="0.4" /><Basis-term Coeff="0.673982487326" Exp="0.8" /><Basis-term Coeff="-0.682235571965" Exp="1.6" /><Basis-term Coeff="0.471420440715" Exp="3.2" /><Basis-term Coeff="-0.208578467784" Exp="6.4" /><Basis-term Coeff="0.0765720799639" Exp="12.8" /><Basis-term Coeff="-0.0235385864069" Exp="25.6" /><Basis-term Coeff="0.00523133566992" Exp="51.2" /><Basis-term Coeff="-0.000638195360627" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
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                <Basis-term Coeff="1.03545330641" Exp="0.2" /><Basis-term Coeff="-0.693172834296" Exp="0.4" /><Basis-term Coeff="0.271687363807" Exp="0.8" /><Basis-term Coeff="-0.156935583771" Exp="1.6" /><Basis-term Coeff="0.0673044850316" Exp="3.2" /><Basis-term Coeff="-0.0213851868066" Exp="6.4" /><Basis-term Coeff="0.00579260390459" Exp="12.8" /><Basis-term Coeff="-0.00121969480047" Exp="25.6" /><Basis-term Coeff="0.000198696554491" Exp="51.2" /><Basis-term Coeff="-1.72148099122e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.136213" />
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        <Basis-set name="vtz">
            <HF-Energy>-1.791298</HF-Energy>
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    </Pseudopotential>
    <Pseudopotential symbol="Sn">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Tin</Name>
        <Atomic_number>50</Atomic_number>
        <Number_of_replaced_protons>46</Number_of_replaced_protons>
        <Effective_core_charge>4</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
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                <Coeff>2.45336413</Coeff>
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                <Exp>5.67826592</Exp>
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            <Local_component>
                <Coeff>-9.33070594</Coeff>
                <r_to_n>0</r_to_n>
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                <Coeff>58.04190484</Coeff>
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        <Fit-data>
            <Valence-Configuration>Sn(0) 5s2_5p2</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(++) 5s1_5d1</Valence-Configuration>
            <pp_energy>-1.89461808</pp_energy>
            <ae_energy>-1.89493699</ae_energy>
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            <pp_excitation_energy_eV>36.2356</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>36.2319</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(++) 5s1_5p2</Valence-Configuration>
            <pp_energy>-2.74202928</pp_energy>
            <ae_energy>-2.74172405</ae_energy>
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            <pp_excitation_energy_eV>13.1749</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.1882</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(0) 5s1_5p3</Valence-Configuration>
            <pp_energy>-2.97766250</pp_energy>
            <ae_energy>-2.97762951</ae_energy>
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            <ae_excitation_energy_eV>6.7685</ae_excitation_energy_eV>
            <diff_eV>-0.0059</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Sn(++) 5s2</Valence-Configuration>
            <pp_energy>-2.49136475</pp_energy>
            <ae_energy>-2.49156185</ae_energy>
            <diff>0.00019710</diff>
            <pp_excitation_energy_eV>19.9963</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.9959</ae_excitation_energy_eV>
            <diff_eV>0.0004</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(+) 5s2_5d1</Valence-Configuration>
            <pp_energy>-2.71324338</pp_energy>
            <ae_energy>-2.71296803</ae_energy>
            <diff>-0.00027535</diff>
            <pp_excitation_energy_eV>13.9583</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.9708</ae_excitation_energy_eV>
            <diff_eV>-0.0125</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(0) 5s2_5d2</Valence-Configuration>
            <pp_energy>-2.78701720</pp_energy>
            <ae_energy>-2.78648959</ae_energy>
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            <pp_excitation_energy_eV>11.9507</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.9700</ae_excitation_energy_eV>
            <diff_eV>-0.0193</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(+) 5s2_4f1</Valence-Configuration>
            <pp_energy>-2.61743723</pp_energy>
            <ae_energy>-2.61773337</ae_energy>
            <diff>0.00029614</diff>
            <pp_excitation_energy_eV>16.5654</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.5624</ae_excitation_energy_eV>
            <diff_eV>0.0031</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(+) 5s2_5p1</Valence-Configuration>
            <pp_energy>-2.99242411</pp_energy>
            <ae_energy>-2.99270622</ae_energy>
            <diff>0.00028211</diff>
            <pp_excitation_energy_eV>6.3609</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.3582</ae_excitation_energy_eV>
            <diff_eV>0.0027</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(0) 5s2_5p1_5d1</Valence-Configuration>
            <pp_energy>-3.05098051</pp_energy>
            <ae_energy>-3.05103194</ae_energy>
            <diff>0.00005143</diff>
            <pp_excitation_energy_eV>4.7674</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.7710</ae_excitation_energy_eV>
            <diff_eV>-0.0036</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(-) 5s2_5p3</Valence-Configuration>
            <pp_energy>-3.23811928</pp_energy>
            <ae_energy>-3.23784299</ae_energy>
            <diff>-0.00027629</diff>
            <pp_excitation_energy_eV>-0.3252</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-0.3127</ae_excitation_energy_eV>
            <diff_eV>-0.0125</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(+) 5s2_6d1</Valence-Configuration>
            <pp_energy>-2.61470658</pp_energy>
            <ae_energy>-2.61488255</ae_energy>
            <diff>0.00017597</diff>
            <pp_excitation_energy_eV>16.6398</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.6400</ae_excitation_energy_eV>
            <diff_eV>-0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(+) 5s2_5f1</Valence-Configuration>
            <pp_energy>-2.57220351</pp_energy>
            <ae_energy>-2.57157454</ae_energy>
            <diff>-0.00062897</diff>
            <pp_excitation_energy_eV>17.7964</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>17.8185</ae_excitation_energy_eV>
            <diff_eV>-0.0221</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(0) 5s2_5p1_4f1</Valence-Configuration>
            <pp_energy>-3.02371086</pp_energy>
            <ae_energy>-3.02399327</ae_energy>
            <diff>0.00028241</diff>
            <pp_excitation_energy_eV>5.5095</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.5068</ae_excitation_energy_eV>
            <diff_eV>0.0027</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sn(0) 5s2_5p1_5f1</Valence-Configuration>
            <pp_energy>-3.01245388</pp_energy>
            <ae_energy>-3.01273627</ae_energy>
            <diff>0.00028239</diff>
            <pp_excitation_energy_eV>5.8158</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.8131</ae_excitation_energy_eV>
            <diff_eV>0.0027</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-3.244277</HF-Energy>
            <CCSD_T_Energy>-3.297181</CCSD_T_Energy>
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                <Basis-term Coeff="1.80814477478" Exp="0.2" /><Basis-term Coeff="-1.1122464209" Exp="0.4" /><Basis-term Coeff="0.406503058634" Exp="0.8" /><Basis-term Coeff="-0.682502980525" Exp="1.6" /><Basis-term Coeff="0.472373562151" Exp="3.2" /><Basis-term Coeff="-0.19331104945" Exp="6.4" /><Basis-term Coeff="0.0671792289933" Exp="12.8" /><Basis-term Coeff="-0.0200422158561" Exp="25.6" /><Basis-term Coeff="0.00437038532688" Exp="51.2" /><Basis-term Coeff="-0.000531372016431" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.031199" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.24916661859" Exp="0.2" /><Basis-term Coeff="-0.519791040874" Exp="0.4" /><Basis-term Coeff="0.1684000754" Exp="0.8" /><Basis-term Coeff="-0.184604995996" Exp="1.6" /><Basis-term Coeff="0.0822979855163" Exp="3.2" /><Basis-term Coeff="-0.0235318131251" Exp="6.4" /><Basis-term Coeff="0.00585871957532" Exp="12.8" /><Basis-term Coeff="-0.00119531879946" Exp="25.6" /><Basis-term Coeff="0.000193288970504" Exp="51.2" /><Basis-term Coeff="-1.66893053569e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.058385" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.170348" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-3.244331</HF-Energy>
            <CCSD_T_Energy>-3.308613</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.80814477478" Exp="0.2" /><Basis-term Coeff="-1.1122464209" Exp="0.4" /><Basis-term Coeff="0.406503058634" Exp="0.8" /><Basis-term Coeff="-0.682502980525" Exp="1.6" /><Basis-term Coeff="0.472373562151" Exp="3.2" /><Basis-term Coeff="-0.19331104945" Exp="6.4" /><Basis-term Coeff="0.0671792289933" Exp="12.8" /><Basis-term Coeff="-0.0200422158561" Exp="25.6" /><Basis-term Coeff="0.00437038532688" Exp="51.2" /><Basis-term Coeff="-0.000531372016431" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.078210" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.308424" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.24916661859" Exp="0.2" /><Basis-term Coeff="-0.519791040874" Exp="0.4" /><Basis-term Coeff="0.1684000754" Exp="0.8" /><Basis-term Coeff="-0.184604995996" Exp="1.6" /><Basis-term Coeff="0.0822979855163" Exp="3.2" /><Basis-term Coeff="-0.0235318131251" Exp="6.4" /><Basis-term Coeff="0.00585871957532" Exp="12.8" /><Basis-term Coeff="-0.00119531879946" Exp="25.6" /><Basis-term Coeff="0.000193288970504" Exp="51.2" /><Basis-term Coeff="-1.66893053569e-05" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.064892" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.376619" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.107845" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.223450" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.281256" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Sb">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Antimony</Name>
        <Atomic_number>51</Atomic_number>
        <Number_of_replaced_protons>46</Number_of_replaced_protons>
        <Effective_core_charge>5</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>5.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>0.74773404</Exp>
            </Local_component>
            <Local_component>
                <Coeff>3.73867018</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.79307847</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-13.88202267</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.07909250</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>57.56076138</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.04356327</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>43.88817098</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.70062095</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>17.82275877</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.00414410</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Sb(0) 5s2_5p3</Valence-Configuration>
            <pp_energy>-5.22171260</pp_energy>
            <ae_energy>-5.22177873</ae_energy>
            <diff>0.00006613</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(+) 5s1_5p3</Valence-Configuration>
            <pp_energy>-4.62363343</pp_energy>
            <ae_energy>-4.62370658</ae_energy>
            <diff>0.00007315</diff>
            <pp_excitation_energy_eV>16.2756</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.2754</ae_excitation_energy_eV>
            <diff_eV>0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(0) 5s1_5p4</Valence-Configuration>
            <pp_energy>-4.90342699</pp_energy>
            <ae_energy>-4.90406794</ae_energy>
            <diff>0.00064095</diff>
            <pp_excitation_energy_eV>8.6615</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.6459</ae_excitation_energy_eV>
            <diff_eV>0.0156</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(++) 5s2_4f1</Valence-Configuration>
            <pp_energy>-3.78499385</pp_energy>
            <ae_energy>-3.78558849</ae_energy>
            <diff>0.00059464</diff>
            <pp_excitation_energy_eV>39.0976</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>39.0832</ae_excitation_energy_eV>
            <diff_eV>0.0144</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(++) 5s2_5d1</Valence-Configuration>
            <pp_energy>-3.96436367</pp_energy>
            <ae_energy>-3.96469334</ae_energy>
            <diff>0.00032967</diff>
            <pp_excitation_energy_eV>34.2164</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>34.2092</ae_excitation_energy_eV>
            <diff_eV>0.0072</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(+) 5s2_5d2</Valence-Configuration>
            <pp_energy>-4.22518911</pp_energy>
            <ae_energy>-4.22516446</ae_energy>
            <diff>-0.00002465</diff>
            <pp_excitation_energy_eV>27.1185</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>27.1210</ae_excitation_energy_eV>
            <diff_eV>-0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(++) 5s2_5p1</Valence-Configuration>
            <pp_energy>-4.37659924</pp_energy>
            <ae_energy>-4.37638563</ae_energy>
            <diff>-0.00021361</diff>
            <pp_excitation_energy_eV>22.9982</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>23.0058</ae_excitation_energy_eV>
            <diff_eV>-0.0076</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(+) 5s2_5p1_4f1</Valence-Configuration>
            <pp_energy>-4.50333726</pp_energy>
            <ae_energy>-4.50317102</ae_energy>
            <diff>-0.00016624</diff>
            <pp_excitation_energy_eV>19.5492</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.5555</ae_excitation_energy_eV>
            <diff_eV>-0.0063</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(+) 5s2_5p1_5d1</Valence-Configuration>
            <pp_energy>-4.61297434</pp_energy>
            <ae_energy>-4.61205740</ae_energy>
            <diff>-0.00091694</diff>
            <pp_excitation_energy_eV>16.5657</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.5924</ae_excitation_energy_eV>
            <diff_eV>-0.0268</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(+) 5s2_5p2</Valence-Configuration>
            <pp_energy>-4.94204571</pp_energy>
            <ae_energy>-4.94196946</ae_energy>
            <diff>-0.00007625</diff>
            <pp_excitation_energy_eV>7.6106</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.6145</ae_excitation_energy_eV>
            <diff_eV>-0.0039</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(0) 5s2_5p2_4f1</Valence-Configuration>
            <pp_energy>-4.97333404</pp_energy>
            <ae_energy>-4.97325782</ae_energy>
            <diff>-0.00007622</diff>
            <pp_excitation_energy_eV>6.7592</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.7630</ae_excitation_energy_eV>
            <diff_eV>-0.0039</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(-) 5s2_5p4</Valence-Configuration>
            <pp_energy>-5.25684296</pp_energy>
            <ae_energy>-5.25668664</ae_energy>
            <diff>-0.00015632</diff>
            <pp_excitation_energy_eV>-0.9560</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-0.9500</ae_excitation_energy_eV>
            <diff_eV>-0.0061</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(++) 5s2_6d1</Valence-Configuration>
            <pp_energy>-3.75653894</pp_energy>
            <ae_energy>-3.75699848</ae_energy>
            <diff>0.00045954</diff>
            <pp_excitation_energy_eV>39.8719</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>39.8612</ae_excitation_energy_eV>
            <diff_eV>0.0107</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(0) 5s2_5p2_5f1</Valence-Configuration>
            <pp_energy>-4.96207703</pp_energy>
            <ae_energy>-4.96200081</ae_energy>
            <diff>-0.00007622</diff>
            <pp_excitation_energy_eV>7.0655</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.0694</ae_excitation_energy_eV>
            <diff_eV>-0.0039</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sb(+) 5s2_5p1_5f1</Valence-Configuration>
            <pp_energy>-4.45796017</pp_energy>
            <ae_energy>-4.45778951</ae_energy>
            <diff>-0.00017066</diff>
            <pp_excitation_energy_eV>20.7841</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>20.7905</ae_excitation_energy_eV>
            <diff_eV>-0.0064</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-5.283212</HF-Energy>
            <CCSD_T_Energy>-5.345312</CCSD_T_Energy>
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                <Basis-term Coeff="1.55864201888" Exp="0.2" /><Basis-term Coeff="-0.667493923124" Exp="0.4" /><Basis-term Coeff="0.271529797778" Exp="0.8" /><Basis-term Coeff="-0.72339909982" Exp="1.6" /><Basis-term Coeff="0.462466570989" Exp="3.2" /><Basis-term Coeff="-0.168776403687" Exp="6.4" /><Basis-term Coeff="0.0546968016908" Exp="12.8" /><Basis-term Coeff="-0.0157291971282" Exp="25.6" /><Basis-term Coeff="0.00334220282642" Exp="51.2" /><Basis-term Coeff="-0.000405783957184" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.15691726588" Exp="0.2" /><Basis-term Coeff="-0.305883437473" Exp="0.4" /><Basis-term Coeff="0.137376636522" Exp="0.8" /><Basis-term Coeff="-0.209353041336" Exp="1.6" /><Basis-term Coeff="0.0823025736165" Exp="3.2" /><Basis-term Coeff="-0.0206045650655" Exp="6.4" /><Basis-term Coeff="0.00482335899156" Exp="12.8" /><Basis-term Coeff="-0.000965712988296" Exp="25.6" /><Basis-term Coeff="0.000155564757094" Exp="51.2" /><Basis-term Coeff="-1.34090818941e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.073629" />
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                <Basis-term Coeff="1.000000" Exp="0.210604" />
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        <Basis-set name="vtz">
            <HF-Energy>-5.283212</HF-Energy>
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                <Basis-term Coeff="1.55864201888" Exp="0.2" /><Basis-term Coeff="-0.667493923124" Exp="0.4" /><Basis-term Coeff="0.271529797778" Exp="0.8" /><Basis-term Coeff="-0.72339909982" Exp="1.6" /><Basis-term Coeff="0.462466570989" Exp="3.2" /><Basis-term Coeff="-0.168776403687" Exp="6.4" /><Basis-term Coeff="0.0546968016908" Exp="12.8" /><Basis-term Coeff="-0.0157291971282" Exp="25.6" /><Basis-term Coeff="0.00334220282642" Exp="51.2" /><Basis-term Coeff="-0.000405783957184" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.381961" />
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                <Basis-term Coeff="1.15691726588" Exp="0.2" /><Basis-term Coeff="-0.305883437473" Exp="0.4" /><Basis-term Coeff="0.137376636522" Exp="0.8" /><Basis-term Coeff="-0.209353041336" Exp="1.6" /><Basis-term Coeff="0.0823025736165" Exp="3.2" /><Basis-term Coeff="-0.0206045650655" Exp="6.4" /><Basis-term Coeff="0.00482335899156" Exp="12.8" /><Basis-term Coeff="-0.000965712988296" Exp="25.6" /><Basis-term Coeff="0.000155564757094" Exp="51.2" /><Basis-term Coeff="-1.34090818941e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.444761" />
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                <Basis-term Coeff="1.000000" Exp="0.083227" />
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                <Basis-term Coeff="1.000000" Exp="0.132431" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.277357" />
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                <Basis-term Coeff="1.000000" Exp="0.335242" />
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    </Pseudopotential>
    <Pseudopotential symbol="Te">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Tellurium</Name>
        <Atomic_number>52</Atomic_number>
        <Number_of_replaced_protons>46</Number_of_replaced_protons>
        <Effective_core_charge>6</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>6.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.28872858</Exp>
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                <Coeff>7.73237146</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.81046154</Exp>
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            <Local_component>
                <Coeff>-13.65642757</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.55436985</Exp>
            </Local_component>
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                <Coeff>57.52907325</Coeff>
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                <Exp>2.39157624</Exp>
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            <Non-local_component>
                <Coeff>43.70165092</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.96781367</Exp>
                <Proj>1</Proj>
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            <Non-local_component>
                <Coeff>18.64325026</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.13849722</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Te(0) 5s2_5p4</Valence-Configuration>
            <pp_energy>-7.84943627</pp_energy>
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.587427" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.189832" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.346633" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.430486" />
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Xe">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Xenon</Name>
        <Atomic_number>54</Atomic_number>
        <Number_of_replaced_protons>46</Number_of_replaced_protons>
        <Effective_core_charge>8</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>8.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.22029027</Exp>
            </Local_component>
            <Local_component>
                <Coeff>9.76232213</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.14625292</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-32.16318995</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.10563577</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>110.93633943</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.20320603</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>99.49007680</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.86062806</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>41.81892440</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.74523568</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Xe(0) 5s2_5p6</Valence-Configuration>
            <pp_energy>-15.27608813</pp_energy>
            <ae_energy>-15.27622231</ae_energy>
            <diff>0.00013418</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Xe(+) 5s2_5p5</Valence-Configuration>
            <pp_energy>-14.84827460</pp_energy>
            <ae_energy>-14.84828904</ae_energy>
            <diff>0.00001444</diff>
            <pp_excitation_energy_eV>11.6421</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.6454</ae_excitation_energy_eV>
            <diff_eV>-0.0033</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Xe(++) 5s2_5p4</Valence-Configuration>
            <pp_energy>-14.08182777</pp_energy>
            <ae_energy>-14.08198177</ae_energy>
            <diff>0.00015400</diff>
            <pp_excitation_energy_eV>32.4995</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>32.4990</ae_excitation_energy_eV>
            <diff_eV>0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Xe(0) 5s2_5p5_6s1</Valence-Configuration>
            <pp_energy>-14.97166479</pp_energy>
            <ae_energy>-14.97144116</ae_energy>
            <diff>-0.00022363</diff>
            <pp_excitation_energy_eV>8.2843</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.2940</ae_excitation_energy_eV>
            <diff_eV>-0.0097</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Xe(0) 5s2_5p5_7s1</Valence-Configuration>
            <pp_energy>-14.90222825</pp_energy>
            <ae_energy>-14.90216359</ae_energy>
            <diff>-0.00006466</diff>
            <pp_excitation_energy_eV>10.1739</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.1793</ae_excitation_energy_eV>
            <diff_eV>-0.0054</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Xe(0) 5s2_5p5_6p1</Valence-Configuration>
            <pp_energy>-14.93026022</pp_energy>
            <ae_energy>-14.93022894</ae_energy>
            <diff>-0.00003128</diff>
            <pp_excitation_energy_eV>9.4110</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.4156</ae_excitation_energy_eV>
            <diff_eV>-0.0045</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Xe(0) 5s2_5p5_7p1</Valence-Configuration>
            <pp_energy>-14.88900350</pp_energy>
            <ae_energy>-14.88899885</ae_energy>
            <diff>-0.00000465</diff>
            <pp_excitation_energy_eV>10.5338</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.5376</ae_excitation_energy_eV>
            <diff_eV>-0.0038</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Xe(0) 5s2_5p5_5d1</Valence-Configuration>
            <pp_energy>-14.91188682</pp_energy>
            <ae_energy>-14.91187823</ae_energy>
            <diff>-0.00000859</diff>
            <pp_excitation_energy_eV>9.9110</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.9149</ae_excitation_energy_eV>
            <diff_eV>-0.0039</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Xe(0) 5s2_5p5_6d1</Valence-Configuration>
            <pp_energy>-14.88373428</pp_energy>
            <ae_energy>-14.88375287</ae_energy>
            <diff>0.00001859</diff>
            <pp_excitation_energy_eV>10.6772</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.6803</ae_excitation_energy_eV>
            <diff_eV>-0.0031</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Xe(0) 5s2_5p5_4f1</Valence-Configuration>
            <pp_energy>-14.87954951</pp_energy>
            <ae_energy>-14.87956601</ae_energy>
            <diff>0.00001650</diff>
            <pp_excitation_energy_eV>10.7910</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.7942</ae_excitation_energy_eV>
            <diff_eV>-0.0032</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-15.276046</HF-Energy>
            <CCSD_T_Energy>-15.367146</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.937015985986" Exp="0.2" /><Basis-term Coeff="0.139622969557" Exp="0.4" /><Basis-term Coeff="0.333011795003" Exp="0.8" /><Basis-term Coeff="-0.854735966469" Exp="1.6" /><Basis-term Coeff="0.246150735952" Exp="3.2" /><Basis-term Coeff="0.0238396225193" Exp="6.4" /><Basis-term Coeff="-0.0244113393421" Exp="12.8" /><Basis-term Coeff="0.0084572875711" Exp="25.6" /><Basis-term Coeff="-0.00202363677744" Exp="51.2" /><Basis-term Coeff="0.000200007655945" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.476026" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.852070391687" Exp="0.2" /><Basis-term Coeff="0.0548233601694" Exp="0.4" /><Basis-term Coeff="0.30138352147" Exp="0.8" /><Basis-term Coeff="-0.328763748542" Exp="1.6" /><Basis-term Coeff="0.0484137139431" Exp="3.2" /><Basis-term Coeff="0.00763207112532" Exp="6.4" /><Basis-term Coeff="-0.00332198343239" Exp="12.8" /><Basis-term Coeff="0.000748096619795" Exp="25.6" /><Basis-term Coeff="-9.84360741839e-05" Exp="51.2" /><Basis-term Coeff="7.81947986032e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.404825" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.299432" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-15.276046</HF-Energy>
            <CCSD_T_Energy>-15.445559</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.937015985986" Exp="0.2" /><Basis-term Coeff="0.139622969557" Exp="0.4" /><Basis-term Coeff="0.333011795003" Exp="0.8" /><Basis-term Coeff="-0.854735966469" Exp="1.6" /><Basis-term Coeff="0.246150735952" Exp="3.2" /><Basis-term Coeff="0.0238396225193" Exp="6.4" /><Basis-term Coeff="-0.0244113393421" Exp="12.8" /><Basis-term Coeff="0.0084572875711" Exp="25.6" /><Basis-term Coeff="-0.00202363677744" Exp="51.2" /><Basis-term Coeff="0.000200007655945" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.141271" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.525354" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.852070391687" Exp="0.2" /><Basis-term Coeff="0.0548233601694" Exp="0.4" /><Basis-term Coeff="0.30138352147" Exp="0.8" /><Basis-term Coeff="-0.328763748542" Exp="1.6" /><Basis-term Coeff="0.0484137139431" Exp="3.2" /><Basis-term Coeff="0.00763207112532" Exp="6.4" /><Basis-term Coeff="-0.00332198343239" Exp="12.8" /><Basis-term Coeff="0.000748096619795" Exp="25.6" /><Basis-term Coeff="-9.84360741839e-05" Exp="51.2" /><Basis-term Coeff="7.81947986032e-06" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.129211" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.655418" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.226214" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.397375" />
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                <Basis-term Coeff="1.000000" Exp="0.496836" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Cs">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Cesium</Name>
        <Atomic_number>55</Atomic_number>
        <Number_of_replaced_protons>54</Number_of_replaced_protons>
        <Effective_core_charge>1</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.56591654</Exp>
            </Local_component>
            <Local_component>
                <Coeff>4.56591654</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.44071226</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-10.05901330</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.53597632</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>80.60678398</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.75497262</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>38.41951903</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.45697820</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>34.36421109</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.21638889</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Cs(0) 6s1</Valence-Configuration>
            <pp_energy>-0.12769165</pp_energy>
            <ae_energy>-0.12772551</ae_energy>
            <diff>0.00003386</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(+) 5d1</Valence-Configuration>
            <pp_energy>-0.06458623</pp_energy>
            <ae_energy>-0.06482216</ae_energy>
            <diff>0.00023593</diff>
            <pp_excitation_energy_eV>1.7173</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.7118</ae_excitation_energy_eV>
            <diff_eV>0.0055</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 4f1</Valence-Configuration>
            <pp_energy>-0.03135938</pp_energy>
            <ae_energy>-0.03127338</ae_energy>
            <diff>-0.00008600</diff>
            <pp_excitation_energy_eV>2.6215</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.6248</ae_excitation_energy_eV>
            <diff_eV>-0.0033</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(+) 6d1</Valence-Configuration>
            <pp_energy>-0.03659825</pp_energy>
            <ae_energy>-0.03616604</ae_energy>
            <diff>-0.00043221</diff>
            <pp_excitation_energy_eV>2.4789</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.4916</ae_excitation_energy_eV>
            <diff_eV>-0.0127</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 5f1</Valence-Configuration>
            <pp_energy>-0.02010958</pp_energy>
            <ae_energy>-0.02001958</ae_energy>
            <diff>-0.00009000</diff>
            <pp_excitation_energy_eV>2.9276</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.9310</ae_excitation_energy_eV>
            <diff_eV>-0.0034</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(+) 6p1</Valence-Configuration>
            <pp_energy>-0.08442338</pp_energy>
            <ae_energy>-0.08436610</ae_energy>
            <diff>-0.00005728</diff>
            <pp_excitation_energy_eV>1.1775</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.1799</ae_excitation_energy_eV>
            <diff_eV>-0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 7p1</Valence-Configuration>
            <pp_energy>-0.04145571</pp_energy>
            <ae_energy>-0.04157288</ae_energy>
            <diff>0.00011717</diff>
            <pp_excitation_energy_eV>2.3467</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.3445</ae_excitation_energy_eV>
            <diff_eV>0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 7s1</Valence-Configuration>
            <pp_energy>-0.05529079</pp_energy>
            <ae_energy>-0.05519535</ae_energy>
            <diff>-0.00009544</diff>
            <pp_excitation_energy_eV>1.9703</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.9738</ae_excitation_energy_eV>
            <diff_eV>-0.0035</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 8p1</Valence-Configuration>
            <pp_energy>-0.02482924</pp_energy>
            <ae_energy>-0.02490955</ae_energy>
            <diff>0.00008031</diff>
            <pp_excitation_energy_eV>2.7992</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.7979</ae_excitation_energy_eV>
            <diff_eV>0.0013</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 8s1</Valence-Configuration>
            <pp_energy>-0.03099189</pp_energy>
            <ae_energy>-0.03095078</ae_energy>
            <diff>-0.00004111</diff>
            <pp_excitation_energy_eV>2.6315</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.6335</ae_excitation_energy_eV>
            <diff_eV>-0.0020</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.127674</HF-Energy>
            <CCSD_T_Energy>-0.127674</CCSD_T_Energy>
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                <Basis-term Coeff="1.58270032863" Exp="0.2" /><Basis-term Coeff="-2.75439400165" Exp="0.4" /><Basis-term Coeff="2.20624618309" Exp="0.8" /><Basis-term Coeff="-1.22522522408" Exp="1.6" /><Basis-term Coeff="0.57165825933" Exp="3.2" /><Basis-term Coeff="-0.239286165321" Exp="6.4" /><Basis-term Coeff="0.0898254181971" Exp="12.8" /><Basis-term Coeff="-0.0287264571429" Exp="25.6" /><Basis-term Coeff="0.00673873281371" Exp="51.2" /><Basis-term Coeff="-0.000832020851929" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.031425" />
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                <Basis-term Coeff="0.00943935216932" Exp="0.2" /><Basis-term Coeff="0.020307538169" Exp="0.4" /><Basis-term Coeff="-0.0179193293524" Exp="0.8" /><Basis-term Coeff="0.00700848367922" Exp="1.6" /><Basis-term Coeff="-0.00196094548909" Exp="3.2" /><Basis-term Coeff="0.000552504946719" Exp="6.4" /><Basis-term Coeff="-0.000199644548634" Exp="12.8" /><Basis-term Coeff="4.5515801308e-05" Exp="25.6" /><Basis-term Coeff="-7.58052143071e-06" Exp="51.2" /><Basis-term Coeff="6.631547658e-07" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.105800" />
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.127674</HF-Energy>
            <CCSD_T_Energy>-0.127674</CCSD_T_Energy>
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                <Basis-term Coeff="1.58270032863" Exp="0.2" /><Basis-term Coeff="-2.75439400165" Exp="0.4" /><Basis-term Coeff="2.20624618309" Exp="0.8" /><Basis-term Coeff="-1.22522522408" Exp="1.6" /><Basis-term Coeff="0.57165825933" Exp="3.2" /><Basis-term Coeff="-0.239286165321" Exp="6.4" /><Basis-term Coeff="0.0898254181971" Exp="12.8" /><Basis-term Coeff="-0.0287264571429" Exp="25.6" /><Basis-term Coeff="0.00673873281371" Exp="51.2" /><Basis-term Coeff="-0.000832020851929" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.030554" />
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                <Basis-term Coeff="1.000000" Exp="0.113847" />
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                <Basis-term Coeff="0.00943935216932" Exp="0.2" /><Basis-term Coeff="0.020307538169" Exp="0.4" /><Basis-term Coeff="-0.0179193293524" Exp="0.8" /><Basis-term Coeff="0.00700848367922" Exp="1.6" /><Basis-term Coeff="-0.00196094548909" Exp="3.2" /><Basis-term Coeff="0.000552504946719" Exp="6.4" /><Basis-term Coeff="-0.000199644548634" Exp="12.8" /><Basis-term Coeff="4.5515801308e-05" Exp="25.6" /><Basis-term Coeff="-7.58052143071e-06" Exp="51.2" /><Basis-term Coeff="6.631547658e-07" Exp="102.4" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.014390" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.116111" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.055589" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.241832" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.180414" />
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Ba">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Barium</Name>
        <Atomic_number>56</Atomic_number>
        <Number_of_replaced_protons>54</Number_of_replaced_protons>
        <Effective_core_charge>2</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>2.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.56523866</Exp>
            </Local_component>
            <Local_component>
                <Coeff>9.13047731</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.44590138</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-11.09995006</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.73875795</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>84.60641087</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.87685449</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>42.41929187</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.55569714</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>35.35527943</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.68654278</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ba(0) 6s2</Valence-Configuration>
            <pp_energy>-0.50141093</pp_energy>
            <ae_energy>-0.50132490</ae_energy>
            <diff>-0.00008603</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 5d1</Valence-Configuration>
            <pp_energy>-0.31523413</pp_energy>
            <ae_energy>-0.31447166</ae_energy>
            <diff>-0.00076247</diff>
            <pp_excitation_energy_eV>5.0664</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.0849</ae_excitation_energy_eV>
            <diff_eV>-0.0184</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 6p1</Valence-Configuration>
            <pp_energy>-0.25578576</pp_energy>
            <ae_energy>-0.25661553</ae_energy>
            <diff>0.00082977</diff>
            <pp_excitation_energy_eV>6.6842</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6593</ae_excitation_energy_eV>
            <diff_eV>0.0249</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 6p2</Valence-Configuration>
            <pp_energy>-0.36952298</pp_energy>
            <ae_energy>-0.36941821</ae_energy>
            <diff>-0.00010477</diff>
            <pp_excitation_energy_eV>3.5891</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.5896</ae_excitation_energy_eV>
            <diff_eV>-0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(+) 6s1</Valence-Configuration>
            <pp_energy>-0.34404622</pp_energy>
            <ae_energy>-0.34408096</ae_energy>
            <diff>0.00003474</diff>
            <pp_excitation_energy_eV>4.2824</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.2791</ae_excitation_energy_eV>
            <diff_eV>0.0033</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(+) 4f1</Valence-Configuration>
            <pp_energy>-0.12866244</pp_energy>
            <ae_energy>-0.12864315</ae_energy>
            <diff>-0.00001929</diff>
            <pp_excitation_energy_eV>10.1436</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.1418</ae_excitation_energy_eV>
            <diff_eV>0.0018</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(+) 6s1_5d1</Valence-Configuration>
            <pp_energy>-0.46127866</pp_energy>
            <ae_energy>-0.46230843</ae_energy>
            <diff>0.00102977</diff>
            <pp_excitation_energy_eV>1.0921</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.0618</ae_excitation_energy_eV>
            <diff_eV>0.0304</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 5f1</Valence-Configuration>
            <pp_energy>-0.08386232</pp_energy>
            <ae_energy>-0.08376070</ae_energy>
            <diff>-0.00010162</diff>
            <pp_excitation_energy_eV>11.3628</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.3632</ae_excitation_energy_eV>
            <diff_eV>-0.0004</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 6s1_6p1</Valence-Configuration>
            <pp_energy>-0.45426539</pp_energy>
            <ae_energy>-0.45316915</ae_energy>
            <diff>-0.00109624</diff>
            <pp_excitation_energy_eV>1.2830</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.3105</ae_excitation_energy_eV>
            <diff_eV>-0.0275</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 6s1_7p1</Valence-Configuration>
            <pp_energy>-0.39087338</pp_energy>
            <ae_energy>-0.39086047</ae_energy>
            <diff>-0.00001291</diff>
            <pp_excitation_energy_eV>3.0081</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.0061</ae_excitation_energy_eV>
            <diff_eV>0.0020</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 7s1</Valence-Configuration>
            <pp_energy>-0.16752022</pp_energy>
            <ae_energy>-0.16794459</ae_energy>
            <diff>0.00042437</diff>
            <pp_excitation_energy_eV>9.0862</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.0723</ae_excitation_energy_eV>
            <diff_eV>0.0139</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 7s2</Valence-Configuration>
            <pp_energy>-0.24236892</pp_energy>
            <ae_energy>-0.24281539</ae_energy>
            <diff>0.00044647</diff>
            <pp_excitation_energy_eV>7.0493</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.0348</ae_excitation_energy_eV>
            <diff_eV>0.0145</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 6s1_4f1</Valence-Configuration>
            <pp_energy>-0.37550284</pp_energy>
            <ae_energy>-0.37553912</ae_energy>
            <diff>0.00003628</diff>
            <pp_excitation_energy_eV>3.4263</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.4230</ae_excitation_energy_eV>
            <diff_eV>0.0033</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 6s1_5f1</Valence-Configuration>
            <pp_energy>-0.36420765</pp_energy>
            <ae_energy>-0.36424371</ae_energy>
            <diff>0.00003606</diff>
            <pp_excitation_energy_eV>3.7337</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.7304</ae_excitation_energy_eV>
            <diff_eV>0.0033</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-1.610170</HF-Energy>
            <CCSD_T_Energy>-1.675304</CCSD_T_Energy>
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                <Basis-term Coeff="1.000000" Exp="0.082723" />
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                <Basis-term Coeff="1.000000" Exp="0.290433" />
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-1.614237</HF-Energy>
            <CCSD_T_Energy>-1.682836</CCSD_T_Energy>
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                <Basis-term Coeff="0.523569982413" Exp="0.2" /><Basis-term Coeff="-1.02045054341" Exp="0.4" /><Basis-term Coeff="0.77268634412" Exp="0.8" /><Basis-term Coeff="-0.382459738688" Exp="1.6" /><Basis-term Coeff="0.164073368455" Exp="3.2" /><Basis-term Coeff="-0.0656861341372" Exp="6.4" /><Basis-term Coeff="0.0239420673262" Exp="12.8" /><Basis-term Coeff="-0.00753036171215" Exp="25.6" /><Basis-term Coeff="0.00180957094077" Exp="51.2" /><Basis-term Coeff="-0.000224212107047" Exp="102.4" /></Contraction>
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    <Pseudopotential symbol="Tl">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Thallium</Name>
        <Atomic_number>81</Atomic_number>
        <Number_of_replaced_protons>78</Number_of_replaced_protons>
        <Effective_core_charge>3</Effective_core_charge>
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                <Coeff>3.00000000</Coeff>
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                <Exp>1.34540299</Exp>
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                <Coeff>4.03620897</Coeff>
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                <Exp>1.80622564</Exp>
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                <Coeff>-21.68751419</Coeff>
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                <Exp>0.95782546</Exp>
                <Proj>3</Proj>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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            <ae_excitation_energy_eV>3.3712</ae_excitation_energy_eV>
            <diff_eV>0.0034</diff_eV>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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            <diff_eV>-0.0056</diff_eV>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Pb(+) 6s2_7d1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Pb(++) 6s2</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Pb(+) 6s2_6g1</Valence-Configuration>
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            <diff_eV>-0.0208</diff_eV>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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            <ae_excitation_energy_eV>19.6509</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Bi(0) 6s2_6p2_5f1</Valence-Configuration>
            <pp_energy>-4.96143108</pp_energy>
            <ae_energy>-4.96136865</ae_energy>
            <diff>-0.00006243</diff>
            <pp_excitation_energy_eV>6.6574</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6690</ae_excitation_energy_eV>
            <diff_eV>-0.0115</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-5.265446</HF-Energy>
            <CCSD_T_Energy>-5.312492</CCSD_T_Energy>
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                <Basis-term Coeff="1.44178552489" Exp="0.2" /><Basis-term Coeff="-0.377871506687" Exp="0.4" /><Basis-term Coeff="0.0491769165248" Exp="0.8" /><Basis-term Coeff="-0.802696990287" Exp="1.6" /><Basis-term Coeff="0.638031893366" Exp="3.2" /><Basis-term Coeff="-0.261125752312" Exp="6.4" /><Basis-term Coeff="0.085747564919" Exp="12.8" /><Basis-term Coeff="-0.0240428404264" Exp="25.6" /><Basis-term Coeff="0.00485989132689" Exp="51.2" /><Basis-term Coeff="-0.000577836419406" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.033232" />
            </Contraction>
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                <Basis-term Coeff="1.19026665213" Exp="0.2" /><Basis-term Coeff="-0.323371255634" Exp="0.4" /><Basis-term Coeff="0.0275444653538" Exp="0.8" /><Basis-term Coeff="-0.185213316187" Exp="1.6" /><Basis-term Coeff="0.110395570349" Exp="3.2" /><Basis-term Coeff="-0.0345696885213" Exp="6.4" /><Basis-term Coeff="0.00849148753026" Exp="12.8" /><Basis-term Coeff="-0.0016206145606" Exp="25.6" /><Basis-term Coeff="0.000255393135222" Exp="51.2" /><Basis-term Coeff="-2.17989443338e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.168534" />
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-5.265442</HF-Energy>
            <CCSD_T_Energy>-5.331111</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.44178552489" Exp="0.2" /><Basis-term Coeff="-0.377871506687" Exp="0.4" /><Basis-term Coeff="0.0491769165248" Exp="0.8" /><Basis-term Coeff="-0.802696990287" Exp="1.6" /><Basis-term Coeff="0.638031893366" Exp="3.2" /><Basis-term Coeff="-0.261125752312" Exp="6.4" /><Basis-term Coeff="0.085747564919" Exp="12.8" /><Basis-term Coeff="-0.0240428404264" Exp="25.6" /><Basis-term Coeff="0.00485989132689" Exp="51.2" /><Basis-term Coeff="-0.000577836419406" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.106821" />
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                <Basis-term Coeff="1.19026665213" Exp="0.2" /><Basis-term Coeff="-0.323371255634" Exp="0.4" /><Basis-term Coeff="0.0275444653538" Exp="0.8" /><Basis-term Coeff="-0.185213316187" Exp="1.6" /><Basis-term Coeff="0.110395570349" Exp="3.2" /><Basis-term Coeff="-0.0345696885213" Exp="6.4" /><Basis-term Coeff="0.00849148753026" Exp="12.8" /><Basis-term Coeff="-0.0016206145606" Exp="25.6" /><Basis-term Coeff="0.000255393135222" Exp="51.2" /><Basis-term Coeff="-2.17989443338e-05" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.202607" />
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                <Basis-term Coeff="1.000000" Exp="0.256449" />
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    <Pseudopotential symbol="Po">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Polonium</Name>
        <Atomic_number>84</Atomic_number>
        <Number_of_replaced_protons>78</Number_of_replaced_protons>
        <Effective_core_charge>6</Effective_core_charge>
        <Number_of_projectors>4</Number_of_projectors>
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                <Coeff>6.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.12915012</Exp>
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                <Coeff>6.77490072</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.57645639</Exp>
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            <Local_component>
                <Coeff>-27.15687722</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.43566151</Exp>
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                <Coeff>123.68767392</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.45166968</Exp>
                <Proj>0</Proj>
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                <Coeff>116.36047985</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.06261668</Exp>
                <Proj>1</Proj>
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            <Non-local_component>
                <Coeff>81.32822758</Coeff>
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                <Exp>1.28212112</Exp>
                <Proj>2</Proj>
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            <Non-local_component>
                <Coeff>80.59441478</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.32883356</Exp>
                <Proj>3</Proj>
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        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Po(0) 6s2_6p4</Valence-Configuration>
            <pp_energy>-7.69739034</pp_energy>
            <ae_energy>-7.69776376</ae_energy>
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            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(++) 6s2_6p2</Valence-Configuration>
            <pp_energy>-6.79245646</pp_energy>
            <ae_energy>-6.79133469</ae_energy>
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            <ae_excitation_energy_eV>24.6667</ae_excitation_energy_eV>
            <diff_eV>-0.0407</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(+) 6s2_6p2_5f1</Valence-Configuration>
            <pp_energy>-6.91862778</pp_energy>
            <ae_energy>-6.91929419</ae_energy>
            <diff>0.00066641</diff>
            <pp_excitation_energy_eV>21.1925</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.1846</ae_excitation_energy_eV>
            <diff_eV>0.0080</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(+) 6s2_6p2_6d1</Valence-Configuration>
            <pp_energy>-7.02701099</pp_energy>
            <ae_energy>-7.02726688</ae_energy>
            <diff>0.00025588</diff>
            <pp_excitation_energy_eV>18.2431</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.2463</ae_excitation_energy_eV>
            <diff_eV>-0.0032</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(0) 6s2_6p2_6d2</Valence-Configuration>
            <pp_energy>-7.10385855</pp_energy>
            <ae_energy>-7.10376572</ae_energy>
            <diff>-0.00009283</diff>
            <pp_excitation_energy_eV>16.1518</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.1645</ae_excitation_energy_eV>
            <diff_eV>-0.0127</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(+) 6s2_6p2_7d1</Valence-Configuration>
            <pp_energy>-6.91944933</pp_energy>
            <ae_energy>-6.91925039</ae_energy>
            <diff>-0.00019895</diff>
            <pp_excitation_energy_eV>21.1702</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.1858</ae_excitation_energy_eV>
            <diff_eV>-0.0156</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(+) 6s2_6p3</Valence-Configuration>
            <pp_energy>-7.38906292</pp_energy>
            <ae_energy>-7.38888744</ae_energy>
            <diff>-0.00017548</diff>
            <pp_excitation_energy_eV>8.3905</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.4055</ae_excitation_energy_eV>
            <diff_eV>-0.0149</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(0) 6s2_6p3_5f1</Valence-Configuration>
            <pp_energy>-7.42034508</pp_energy>
            <ae_energy>-7.42018408</ae_energy>
            <diff>-0.00016101</diff>
            <pp_excitation_energy_eV>7.5393</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.5538</ae_excitation_energy_eV>
            <diff_eV>-0.0145</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(0) 6s2_6p3_7d1</Valence-Configuration>
            <pp_energy>-7.42264566</pp_energy>
            <ae_energy>-7.42239678</ae_energy>
            <diff>-0.00024888</diff>
            <pp_excitation_energy_eV>7.4767</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.4936</ae_excitation_energy_eV>
            <diff_eV>-0.0169</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(0) 6s2_6p3_7p1</Valence-Configuration>
            <pp_energy>-7.46364560</pp_energy>
            <ae_energy>-7.46331854</ae_energy>
            <diff>-0.00032706</diff>
            <pp_excitation_energy_eV>6.3609</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.3800</ae_excitation_energy_eV>
            <diff_eV>-0.0191</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(0) 6s2_6p3_7s1</Valence-Configuration>
            <pp_energy>-7.50485771</pp_energy>
            <ae_energy>-7.50505593</ae_energy>
            <diff>0.00019822</diff>
            <pp_excitation_energy_eV>5.2394</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.2442</ae_excitation_energy_eV>
            <diff_eV>-0.0048</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(-) 6s2_6p5</Valence-Configuration>
            <pp_energy>-7.75314041</pp_energy>
            <ae_energy>-7.75330867</ae_energy>
            <diff>0.00016826</diff>
            <pp_excitation_energy_eV>-1.5171</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-1.5115</ae_excitation_energy_eV>
            <diff_eV>-0.0056</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(0) 6s2_6p3_6f1</Valence-Configuration>
            <pp_energy>-7.40909337</pp_energy>
            <ae_energy>-7.40892585</ae_energy>
            <diff>-0.00016752</diff>
            <pp_excitation_energy_eV>7.8455</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.8602</ae_excitation_energy_eV>
            <diff_eV>-0.0147</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Po(+) 6s2_6p2_6f1</Valence-Configuration>
            <pp_energy>-6.87327531</pp_energy>
            <ae_energy>-6.87373055</ae_energy>
            <diff>0.00045524</diff>
            <pp_excitation_energy_eV>22.4267</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>22.4245</ae_excitation_energy_eV>
            <diff_eV>0.0022</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-7.719173</HF-Energy>
            <CCSD_T_Energy>-7.776804</CCSD_T_Energy>
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                <Basis-term Coeff="1.2544866056" Exp="0.2" /><Basis-term Coeff="-0.156826036653" Exp="0.4" /><Basis-term Coeff="0.176636655128" Exp="0.8" /><Basis-term Coeff="-0.974290270599" Exp="1.6" /><Basis-term Coeff="0.637002157279" Exp="3.2" /><Basis-term Coeff="-0.213536677928" Exp="6.4" /><Basis-term Coeff="0.0589171930799" Exp="12.8" /><Basis-term Coeff="-0.0144806327492" Exp="25.6" /><Basis-term Coeff="0.00258275619518" Exp="51.2" /><Basis-term Coeff="-0.000309093655005" Exp="102.4" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.180317" />
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        <Basis-set name="vtz">
            <HF-Energy>-7.720131</HF-Energy>
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    <Pseudopotential symbol="At">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Atomic_number>85</Atomic_number>
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                <Coeff>7.00000000</Coeff>
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                <Coeff>7.21629781</Coeff>
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                <Coeff>-29.19452905</Coeff>
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                <Exp>1.47835294</Exp>
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        <Fit-data>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>At(++) 6s2_6p3</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>At(+) 6s2_6p3_5f1</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>At(+) 6s2_6p3_6f1</Valence-Configuration>
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            <ae_excitation_energy_eV>25.2502</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>At(+) 6s2_6p3_7d1</Valence-Configuration>
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            <ae_excitation_energy_eV>23.9157</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
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            <ae_energy>-10.49678658</ae_energy>
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            <ae_excitation_energy_eV>8.7765</ae_excitation_energy_eV>
            <diff_eV>-0.0110</diff_eV>
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        <Fit-data>
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            <pp_energy>-10.52715821</pp_energy>
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            <ae_excitation_energy_eV>7.9589</ae_excitation_energy_eV>
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        <Fit-data>
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            <pp_energy>-10.48556931</pp_energy>
            <ae_energy>-10.48552915</ae_energy>
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        <Fit-data>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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    <Pseudopotential symbol="La">
      <Reference>M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 85, 441 (1993)</Reference>
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          <Contraction Angular_momentum="s" nterms="10">
            <Basis-term Coeff="-2.30883287404" Exp="0.2" /><Basis-term Coeff="3.71229013648" Exp="0.4" /><Basis-term Coeff="-2.18220280444" Exp="0.8" /><Basis-term Coeff="0.963813746972" Exp="1.6" /><Basis-term Coeff="-0.594991550337" Exp="3.2" /><Basis-term Coeff="0.302944022095" Exp="6.4" /><Basis-term Coeff="-0.114173985275" Exp="12.8" /><Basis-term Coeff="0.0359968268983" Exp="25.6" /><Basis-term Coeff="-0.00839470950614" Exp="51.2" /><Basis-term Coeff="0.00103362095425" Exp="102.4" /></Contraction>
          <Contraction Angular_momentum="p" nterms="10">
            <Basis-term Coeff="0.367742794285" Exp="0.2" /><Basis-term Coeff="0.43676726537" Exp="0.4" /><Basis-term Coeff="0.519653284261" Exp="0.8" /><Basis-term Coeff="-0.395195286674" Exp="1.6" /><Basis-term Coeff="0.00680930269417" Exp="3.2" /><Basis-term Coeff="0.0196992027045" Exp="6.4" /><Basis-term Coeff="-0.00404164478439" Exp="12.8" /><Basis-term Coeff="0.000807066651803" Exp="25.6" /><Basis-term Coeff="-0.000126061420183" Exp="51.2" /><Basis-term Coeff="1.06784035022e-05" Exp="102.4" /></Contraction>
          <Contraction Angular_momentum="d" nterms="10">
            <Basis-term Coeff="0.732271271222" Exp="0.2" /><Basis-term Coeff="0.139379792882" Exp="0.4" /><Basis-term Coeff="0.176115297053" Exp="0.8" /><Basis-term Coeff="-0.0901512400853" Exp="1.6" /><Basis-term Coeff="0.00638569498541" Exp="3.2" /><Basis-term Coeff="-0.00127021197389" Exp="6.4" /><Basis-term Coeff="0.000233990412491" Exp="12.8" /><Basis-term Coeff="-3.68222860039e-05" Exp="25.6" /><Basis-term Coeff="4.28714391042e-06" Exp="51.2" /><Basis-term Coeff="-2.63687207799e-07" Exp="102.4" /></Contraction>
        </Basis-set>
      </Pseudopotential>
    </Root>