BFD_PBC.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>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.0147339373882" Exp="0.16" /><Basis-term Coeff="0.489932608547" Exp="0.32" /><Basis-term Coeff="-0.113631481982" Exp="0.64" /><Basis-term Coeff="0.18308083228" Exp="1.28" /><Basis-term Coeff="-0.0129231149548" Exp="2.56" /><Basis-term Coeff="0.0296744657459" Exp="5.12" /><Basis-term Coeff="-0.00709301716068" Exp="10.24" /><Basis-term Coeff="0.00230386248353" Exp="20.48" /><Basis-term Coeff="-0.000539744091879" Exp="40.96" /><Basis-term Coeff="6.65554518816e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.26243428701" Exp="0.16" /><Basis-term Coeff="0.822917930105" Exp="0.32" /><Basis-term Coeff="-1.08262612984" Exp="0.64" /><Basis-term Coeff="0.354634861992" Exp="1.28" /><Basis-term Coeff="-0.25404996781" Exp="2.56" /><Basis-term Coeff="0.0619511675265" Exp="5.12" /><Basis-term Coeff="-0.0265676334821" Exp="10.24" /><Basis-term Coeff="0.0087562869555" Exp="20.48" /><Basis-term Coeff="-0.00207219955796" Exp="40.96" /><Basis-term Coeff="0.000256729305146" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.122000" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.727000" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.49995032</HF-Energy>
            <CCSD_T_Energy>-0.49995032</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.60054783862" Exp="0.16" /><Basis-term Coeff="-1.52453514464" Exp="0.32" /><Basis-term Coeff="1.32970697219" Exp="0.64" /><Basis-term Coeff="-0.587846942634" Exp="1.28" /><Basis-term Coeff="0.328751545864" Exp="2.56" /><Basis-term Coeff="-0.101240924294" Exp="5.12" /><Basis-term Coeff="0.0392986771019" Exp="10.24" /><Basis-term Coeff="-0.0129112272981" Exp="20.48" /><Basis-term Coeff="0.0030508011571" Exp="40.96" /><Basis-term Coeff="-0.000377717258335" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.42181721944" Exp="0.16" /><Basis-term Coeff="-3.73183769359" Exp="0.32" /><Basis-term Coeff="2.04061952033" Exp="0.64" /><Basis-term Coeff="-1.37596459362" Exp="1.28" /><Basis-term Coeff="0.49500918296" Exp="2.56" /><Basis-term Coeff="-0.234849710436" Exp="5.12" /><Basis-term Coeff="0.0782234876653" Exp="10.24" /><Basis-term Coeff="-0.0255154944536" Exp="20.48" /><Basis-term Coeff="0.0060090054587" Exp="40.96" /><Basis-term Coeff="-0.00074286676586" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.53081735785" Exp="0.16" /><Basis-term Coeff="4.49786076874" Exp="0.32" /><Basis-term Coeff="-3.61093823908" Exp="0.64" /><Basis-term Coeff="1.00924478762" Exp="1.28" /><Basis-term Coeff="-0.843750959351" Exp="2.56" /><Basis-term Coeff="0.270261648178" Exp="5.12" /><Basis-term Coeff="-0.116582933726" Exp="10.24" /><Basis-term Coeff="0.0364146329052" Exp="20.48" /><Basis-term Coeff="-0.00847950492609" Exp="40.96" /><Basis-term Coeff="0.00104337096815" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.102700" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.407000" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.388000" />
            </Contraction>
            <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">
                <Basis-term Coeff="1.60054783862" Exp="0.16" /><Basis-term Coeff="-1.52453514464" Exp="0.32" /><Basis-term Coeff="1.32970697219" Exp="0.64" /><Basis-term Coeff="-0.587846942634" Exp="1.28" /><Basis-term Coeff="0.328751545864" Exp="2.56" /><Basis-term Coeff="-0.101240924294" Exp="5.12" /><Basis-term Coeff="0.0392986771019" Exp="10.24" /><Basis-term Coeff="-0.0129112272981" Exp="20.48" /><Basis-term Coeff="0.0030508011571" Exp="40.96" /><Basis-term Coeff="-0.000377717258335" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.42181721944" Exp="0.16" /><Basis-term Coeff="-3.73183769359" Exp="0.32" /><Basis-term Coeff="2.04061952033" Exp="0.64" /><Basis-term Coeff="-1.37596459362" Exp="1.28" /><Basis-term Coeff="0.49500918296" Exp="2.56" /><Basis-term Coeff="-0.234849710436" Exp="5.12" /><Basis-term Coeff="0.0782234876653" Exp="10.24" /><Basis-term Coeff="-0.0255154944536" Exp="20.48" /><Basis-term Coeff="0.0060090054587" Exp="40.96" /><Basis-term Coeff="-0.00074286676586" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.53081735785" Exp="0.16" /><Basis-term Coeff="4.49786076874" Exp="0.32" /><Basis-term Coeff="-3.61093823908" Exp="0.64" /><Basis-term Coeff="1.00924478762" Exp="1.28" /><Basis-term Coeff="-0.843750959351" Exp="2.56" /><Basis-term Coeff="0.270261648178" Exp="5.12" /><Basis-term Coeff="-0.116582933726" Exp="10.24" /><Basis-term Coeff="0.0364146329052" Exp="20.48" /><Basis-term Coeff="-0.00847950492609" Exp="40.96" /><Basis-term Coeff="0.00104337096815" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.706242947851" Exp="0.16" /><Basis-term Coeff="-4.13429329468" Exp="0.32" /><Basis-term Coeff="6.87153099073" Exp="0.64" /><Basis-term Coeff="-3.92615637678" Exp="1.28" /><Basis-term Coeff="0.380190647625" Exp="2.56" /><Basis-term Coeff="-0.342800340383" Exp="5.12" /><Basis-term Coeff="0.0761966050177" Exp="10.24" /><Basis-term Coeff="-0.0272640657734" Exp="20.48" /><Basis-term Coeff="0.00655549216371" Exp="40.96" /><Basis-term Coeff="-0.00081698749271" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.102700" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.292000" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.838000" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.292000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.062000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.662000" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.397000" />
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-0.50000395</HF-Energy>
            <CCSD_T_Energy>-0.50000395</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.60054783862" Exp="0.16" /><Basis-term Coeff="-1.52453514464" Exp="0.32" /><Basis-term Coeff="1.32970697219" Exp="0.64" /><Basis-term Coeff="-0.587846942634" Exp="1.28" /><Basis-term Coeff="0.328751545864" Exp="2.56" /><Basis-term Coeff="-0.101240924294" Exp="5.12" /><Basis-term Coeff="0.0392986771019" Exp="10.24" /><Basis-term Coeff="-0.0129112272981" Exp="20.48" /><Basis-term Coeff="0.0030508011571" Exp="40.96" /><Basis-term Coeff="-0.000377717258335" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.42181721944" Exp="0.16" /><Basis-term Coeff="-3.73183769359" Exp="0.32" /><Basis-term Coeff="2.04061952033" Exp="0.64" /><Basis-term Coeff="-1.37596459362" Exp="1.28" /><Basis-term Coeff="0.49500918296" Exp="2.56" /><Basis-term Coeff="-0.234849710436" Exp="5.12" /><Basis-term Coeff="0.0782234876653" Exp="10.24" /><Basis-term Coeff="-0.0255154944536" Exp="20.48" /><Basis-term Coeff="0.0060090054587" Exp="40.96" /><Basis-term Coeff="-0.00074286676586" Exp="81.92" /></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="1">
                <Basis-term Coeff="1.000000" Exp="4.516000" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.712000" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.649000" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.246000" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.950000" />
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                <Basis-term Coeff="1.000000" Exp="1.206000" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.493000" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.506000" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.875000" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.358000" />
            </Contraction>
        </Basis-set>
    </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>
            </Local_component>
            <Local_component>
                <Coeff>19.68737622</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>10.94516233</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-17.20570338</Coeff>
                <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>
            <diff>-0.00000411</diff>
            <pp_excitation_energy_eV>23.4528</pp_excitation_energy_eV>
            <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>
            <pp_excitation_energy_eV>19.9569</pp_excitation_energy_eV>
            <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>
            <pp_excitation_energy_eV>64.2745</pp_excitation_energy_eV>
            <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="0.161773753472" Exp="0.16" /><Basis-term Coeff="0.227662014001" Exp="0.32" /><Basis-term Coeff="0.299900273997" Exp="0.64" /><Basis-term Coeff="0.204217840432" Exp="1.28" /><Basis-term Coeff="0.14534759202" Exp="2.56" /><Basis-term Coeff="0.0695071118788" Exp="5.12" /><Basis-term Coeff="0.0480535376921" Exp="10.24" /><Basis-term Coeff="0.0122533473156" Exp="20.48" /><Basis-term Coeff="-0.000920224788387" Exp="40.96" /><Basis-term Coeff="7.50873274728e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.436193924192" Exp="0.16" /><Basis-term Coeff="0.510216071649" Exp="0.32" /><Basis-term Coeff="0.114099248913" Exp="0.64" /><Basis-term Coeff="-0.432474756376" Exp="1.28" /><Basis-term Coeff="-0.428146552845" Exp="2.56" /><Basis-term Coeff="-0.149872187127" Exp="5.12" /><Basis-term Coeff="-0.0867794889966" Exp="10.24" /><Basis-term Coeff="-0.0182897094697" Exp="20.48" /><Basis-term Coeff="0.00119503147339" Exp="40.96" /><Basis-term Coeff="-8.9129548121e-05" Exp="81.92" /></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="0.161773753472" Exp="0.16" /><Basis-term Coeff="0.227662014001" Exp="0.32" /><Basis-term Coeff="0.299900273997" Exp="0.64" /><Basis-term Coeff="0.204217840432" Exp="1.28" /><Basis-term Coeff="0.14534759202" Exp="2.56" /><Basis-term Coeff="0.0695071118788" Exp="5.12" /><Basis-term Coeff="0.0480535376921" Exp="10.24" /><Basis-term Coeff="0.0122533473156" Exp="20.48" /><Basis-term Coeff="-0.000920224788387" Exp="40.96" /><Basis-term Coeff="7.50873274728e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.436193924192" Exp="0.16" /><Basis-term Coeff="0.510216071649" Exp="0.32" /><Basis-term Coeff="0.114099248913" Exp="0.64" /><Basis-term Coeff="-0.432474756376" Exp="1.28" /><Basis-term Coeff="-0.428146552845" Exp="2.56" /><Basis-term Coeff="-0.149872187127" Exp="5.12" /><Basis-term Coeff="-0.0867794889966" Exp="10.24" /><Basis-term Coeff="-0.0182897094697" Exp="20.48" /><Basis-term Coeff="0.00119503147339" Exp="40.96" /><Basis-term Coeff="-8.9129548121e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.536403501428" Exp="0.16" /><Basis-term Coeff="-0.868975242982" Exp="0.32" /><Basis-term Coeff="1.44702331665" Exp="0.64" /><Basis-term Coeff="0.717654759397" Exp="1.28" /><Basis-term Coeff="-0.435894053071" Exp="2.56" /><Basis-term Coeff="-0.613128480966" Exp="5.12" /><Basis-term Coeff="-0.238096164777" Exp="10.24" /><Basis-term Coeff="-0.0141906574905" Exp="20.48" /><Basis-term Coeff="-0.00189349989186" Exp="40.96" /><Basis-term Coeff="0.000320463324536" Exp="81.92" /></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="0.161773753472" Exp="0.16" /><Basis-term Coeff="0.227662014001" Exp="0.32" /><Basis-term Coeff="0.299900273997" Exp="0.64" /><Basis-term Coeff="0.204217840432" Exp="1.28" /><Basis-term Coeff="0.14534759202" Exp="2.56" /><Basis-term Coeff="0.0695071118788" Exp="5.12" /><Basis-term Coeff="0.0480535376921" Exp="10.24" /><Basis-term Coeff="0.0122533473156" Exp="20.48" /><Basis-term Coeff="-0.000920224788387" Exp="40.96" /><Basis-term Coeff="7.50873274728e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.436193924192" Exp="0.16" /><Basis-term Coeff="0.510216071649" Exp="0.32" /><Basis-term Coeff="0.114099248913" Exp="0.64" /><Basis-term Coeff="-0.432474756376" Exp="1.28" /><Basis-term Coeff="-0.428146552845" Exp="2.56" /><Basis-term Coeff="-0.149872187127" Exp="5.12" /><Basis-term Coeff="-0.0867794889966" Exp="10.24" /><Basis-term Coeff="-0.0182897094697" Exp="20.48" /><Basis-term Coeff="0.00119503147339" Exp="40.96" /><Basis-term Coeff="-8.9129548121e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.536403501428" Exp="0.16" /><Basis-term Coeff="-0.868975242982" Exp="0.32" /><Basis-term Coeff="1.44702331665" Exp="0.64" /><Basis-term Coeff="0.717654759397" Exp="1.28" /><Basis-term Coeff="-0.435894053071" Exp="2.56" /><Basis-term Coeff="-0.613128480966" Exp="5.12" /><Basis-term Coeff="-0.238096164777" Exp="10.24" /><Basis-term Coeff="-0.0141906574905" Exp="20.48" /><Basis-term Coeff="-0.00189349989186" Exp="40.96" /><Basis-term Coeff="0.000320463324536" Exp="81.92" /></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="0.161773753472" Exp="0.16" /><Basis-term Coeff="0.227662014001" Exp="0.32" /><Basis-term Coeff="0.299900273997" Exp="0.64" /><Basis-term Coeff="0.204217840432" Exp="1.28" /><Basis-term Coeff="0.14534759202" Exp="2.56" /><Basis-term Coeff="0.0695071118788" Exp="5.12" /><Basis-term Coeff="0.0480535376921" Exp="10.24" /><Basis-term Coeff="0.0122533473156" Exp="20.48" /><Basis-term Coeff="-0.000920224788387" Exp="40.96" /><Basis-term Coeff="7.50873274728e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.436193924192" Exp="0.16" /><Basis-term Coeff="0.510216071649" Exp="0.32" /><Basis-term Coeff="0.114099248913" Exp="0.64" /><Basis-term Coeff="-0.432474756376" Exp="1.28" /><Basis-term Coeff="-0.428146552845" Exp="2.56" /><Basis-term Coeff="-0.149872187127" Exp="5.12" /><Basis-term Coeff="-0.0867794889966" Exp="10.24" /><Basis-term Coeff="-0.0182897094697" Exp="20.48" /><Basis-term Coeff="0.00119503147339" Exp="40.96" /><Basis-term Coeff="-8.9129548121e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.536403501428" Exp="0.16" /><Basis-term Coeff="-0.868975242982" Exp="0.32" /><Basis-term Coeff="1.44702331665" Exp="0.64" /><Basis-term Coeff="0.717654759397" Exp="1.28" /><Basis-term Coeff="-0.435894053071" Exp="2.56" /><Basis-term Coeff="-0.613128480966" Exp="5.12" /><Basis-term Coeff="-0.238096164777" Exp="10.24" /><Basis-term Coeff="-0.0141906574905" Exp="20.48" /><Basis-term Coeff="-0.00189349989186" Exp="40.96" /><Basis-term Coeff="0.000320463324536" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.906272471019" Exp="0.16" /><Basis-term Coeff="0.0620955871515" Exp="0.32" /><Basis-term Coeff="-2.02731952275" Exp="0.64" /><Basis-term Coeff="0.0200086520023" Exp="1.28" /><Basis-term Coeff="3.07548053563" Exp="2.56" /><Basis-term Coeff="-1.57556339036" Exp="5.12" /><Basis-term Coeff="-0.442841727103" Exp="10.24" /><Basis-term Coeff="-0.177004397633" Exp="20.48" /><Basis-term Coeff="0.0186082228179" Exp="40.96" /><Basis-term Coeff="-0.00183223803708" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-3.08072467575" Exp="0.16" /><Basis-term Coeff="5.7425607827" Exp="0.32" /><Basis-term Coeff="-3.3037314303" Exp="0.64" /><Basis-term Coeff="0.0206822412841" Exp="1.28" /><Basis-term Coeff="-0.863722637923" Exp="2.56" /><Basis-term Coeff="2.75805930534" Exp="5.12" /><Basis-term Coeff="-1.11617456769" Exp="10.24" /><Basis-term Coeff="-0.747921740286" Exp="20.48" /><Basis-term Coeff="0.0816088383493" Exp="40.96" /><Basis-term Coeff="-0.00800937266147" Exp="81.92" /></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" />
            </Contraction>
            <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" />
            </Contraction>
            <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="1.99673367305" Exp="0.16" /><Basis-term Coeff="-2.53307849257" Exp="0.32" /><Basis-term Coeff="1.74337700323" Exp="0.64" /><Basis-term Coeff="-1.01569529002" Exp="1.28" /><Basis-term Coeff="0.489114649307" Exp="2.56" /><Basis-term Coeff="-0.207625139904" Exp="5.12" /><Basis-term Coeff="0.0786473896351" Exp="10.24" /><Basis-term Coeff="-0.0250821941706" Exp="20.48" /><Basis-term Coeff="0.00587892756034" Exp="40.96" /><Basis-term Coeff="-0.000725537565447" Exp="81.92" /></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="0.751858616473" Exp="0.16" /><Basis-term Coeff="-0.398631314242" Exp="0.32" /><Basis-term Coeff="0.229549468358" Exp="0.64" /><Basis-term Coeff="-0.0678810586219" Exp="1.28" /><Basis-term Coeff="0.0347495814434" Exp="2.56" /><Basis-term Coeff="-0.00987847397758" Exp="5.12" /><Basis-term Coeff="0.00260422967084" Exp="10.24" /><Basis-term Coeff="-0.000583314113396" Exp="20.48" /><Basis-term Coeff="9.6363855947e-05" Exp="40.96" /><Basis-term Coeff="-8.39574307936e-06" Exp="81.92" /></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="1.99673367305" Exp="0.16" /><Basis-term Coeff="-2.53307849257" Exp="0.32" /><Basis-term Coeff="1.74337700323" Exp="0.64" /><Basis-term Coeff="-1.01569529002" Exp="1.28" /><Basis-term Coeff="0.489114649307" Exp="2.56" /><Basis-term Coeff="-0.207625139904" Exp="5.12" /><Basis-term Coeff="0.0786473896351" Exp="10.24" /><Basis-term Coeff="-0.0250821941706" Exp="20.48" /><Basis-term Coeff="0.00587892756034" Exp="40.96" /><Basis-term Coeff="-0.000725537565447" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.27365878991" Exp="0.16" /><Basis-term Coeff="-0.834535630206" Exp="0.32" /><Basis-term Coeff="0.243660034701" Exp="0.64" /><Basis-term Coeff="-0.182438923722" Exp="1.28" /><Basis-term Coeff="0.0877832686066" Exp="2.56" /><Basis-term Coeff="-0.0309419493287" Exp="5.12" /><Basis-term Coeff="0.0108868230045" Exp="10.24" /><Basis-term Coeff="-0.00334531043029" Exp="20.48" /><Basis-term Coeff="0.000769151763624" Exp="40.96" /><Basis-term Coeff="-9.39792673651e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.2605537583" Exp="0.16" /><Basis-term Coeff="-3.79533190068" Exp="0.32" /><Basis-term Coeff="3.35317263169" Exp="0.64" /><Basis-term Coeff="-1.72470498774" Exp="1.28" /><Basis-term Coeff="0.801727030145" Exp="2.56" /><Basis-term Coeff="-0.346213526029" Exp="5.12" /><Basis-term Coeff="0.13147472587" Exp="10.24" /><Basis-term Coeff="-0.0419605645718" Exp="20.48" /><Basis-term Coeff="0.00983765000238" Exp="40.96" /><Basis-term Coeff="-0.00121423597982" Exp="81.92" /></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="0.751858616473" Exp="0.16" /><Basis-term Coeff="-0.398631314242" Exp="0.32" /><Basis-term Coeff="0.229549468358" Exp="0.64" /><Basis-term Coeff="-0.0678810586219" Exp="1.28" /><Basis-term Coeff="0.0347495814434" Exp="2.56" /><Basis-term Coeff="-0.00987847397758" Exp="5.12" /><Basis-term Coeff="0.00260422967084" Exp="10.24" /><Basis-term Coeff="-0.000583314113396" Exp="20.48" /><Basis-term Coeff="9.6363855947e-05" Exp="40.96" /><Basis-term Coeff="-8.39574307936e-06" Exp="81.92" /></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="1.99673367305" Exp="0.16" /><Basis-term Coeff="-2.53307849257" Exp="0.32" /><Basis-term Coeff="1.74337700323" Exp="0.64" /><Basis-term Coeff="-1.01569529002" Exp="1.28" /><Basis-term Coeff="0.489114649307" Exp="2.56" /><Basis-term Coeff="-0.207625139904" Exp="5.12" /><Basis-term Coeff="0.0786473896351" Exp="10.24" /><Basis-term Coeff="-0.0250821941706" Exp="20.48" /><Basis-term Coeff="0.00587892756034" Exp="40.96" /><Basis-term Coeff="-0.000725537565447" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.27365878991" Exp="0.16" /><Basis-term Coeff="-0.834535630206" Exp="0.32" /><Basis-term Coeff="0.243660034701" Exp="0.64" /><Basis-term Coeff="-0.182438923722" Exp="1.28" /><Basis-term Coeff="0.0877832686066" Exp="2.56" /><Basis-term Coeff="-0.0309419493287" Exp="5.12" /><Basis-term Coeff="0.0108868230045" Exp="10.24" /><Basis-term Coeff="-0.00334531043029" Exp="20.48" /><Basis-term Coeff="0.000769151763624" Exp="40.96" /><Basis-term Coeff="-9.39792673651e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.2605537583" Exp="0.16" /><Basis-term Coeff="-3.79533190068" Exp="0.32" /><Basis-term Coeff="3.35317263169" Exp="0.64" /><Basis-term Coeff="-1.72470498774" Exp="1.28" /><Basis-term Coeff="0.801727030145" Exp="2.56" /><Basis-term Coeff="-0.346213526029" Exp="5.12" /><Basis-term Coeff="0.13147472587" Exp="10.24" /><Basis-term Coeff="-0.0419605645718" Exp="20.48" /><Basis-term Coeff="0.00983765000238" Exp="40.96" /><Basis-term Coeff="-0.00121423597982" Exp="81.92" /></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="0.751858616473" Exp="0.16" /><Basis-term Coeff="-0.398631314242" Exp="0.32" /><Basis-term Coeff="0.229549468358" Exp="0.64" /><Basis-term Coeff="-0.0678810586219" Exp="1.28" /><Basis-term Coeff="0.0347495814434" Exp="2.56" /><Basis-term Coeff="-0.00987847397758" Exp="5.12" /><Basis-term Coeff="0.00260422967084" Exp="10.24" /><Basis-term Coeff="-0.000583314113396" Exp="20.48" /><Basis-term Coeff="9.6363855947e-05" Exp="40.96" /><Basis-term Coeff="-8.39574307936e-06" Exp="81.92" /></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="1.99673367305" Exp="0.16" /><Basis-term Coeff="-2.53307849257" Exp="0.32" /><Basis-term Coeff="1.74337700323" Exp="0.64" /><Basis-term Coeff="-1.01569529002" Exp="1.28" /><Basis-term Coeff="0.489114649307" Exp="2.56" /><Basis-term Coeff="-0.207625139904" Exp="5.12" /><Basis-term Coeff="0.0786473896351" Exp="10.24" /><Basis-term Coeff="-0.0250821941706" Exp="20.48" /><Basis-term Coeff="0.00587892756034" Exp="40.96" /><Basis-term Coeff="-0.000725537565447" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.27365878991" Exp="0.16" /><Basis-term Coeff="-0.834535630206" Exp="0.32" /><Basis-term Coeff="0.243660034701" Exp="0.64" /><Basis-term Coeff="-0.182438923722" Exp="1.28" /><Basis-term Coeff="0.0877832686066" Exp="2.56" /><Basis-term Coeff="-0.0309419493287" Exp="5.12" /><Basis-term Coeff="0.0108868230045" Exp="10.24" /><Basis-term Coeff="-0.00334531043029" Exp="20.48" /><Basis-term Coeff="0.000769151763624" Exp="40.96" /><Basis-term Coeff="-9.39792673651e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.2605537583" Exp="0.16" /><Basis-term Coeff="-3.79533190068" Exp="0.32" /><Basis-term Coeff="3.35317263169" Exp="0.64" /><Basis-term Coeff="-1.72470498774" Exp="1.28" /><Basis-term Coeff="0.801727030145" Exp="2.56" /><Basis-term Coeff="-0.346213526029" Exp="5.12" /><Basis-term Coeff="0.13147472587" Exp="10.24" /><Basis-term Coeff="-0.0419605645718" Exp="20.48" /><Basis-term Coeff="0.00983765000238" Exp="40.96" /><Basis-term Coeff="-0.00121423597982" Exp="81.92" /></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="1.95659494298" Exp="0.18" /><Basis-term Coeff="-5.98227982293" Exp="0.36" /><Basis-term Coeff="6.60156507067" Exp="0.72" /><Basis-term Coeff="-1.76186172243" Exp="1.44" /><Basis-term Coeff="-0.401318447446" Exp="2.88" /><Basis-term Coeff="0.063390384134" Exp="5.76" /><Basis-term Coeff="-0.0159824000695" Exp="11.52" /><Basis-term Coeff="0.0041808806057" Exp="23.04" /><Basis-term Coeff="-0.00088628511274" Exp="46.08" /><Basis-term Coeff="0.000103881140444" Exp="92.16" /></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="0.751858616473" Exp="0.16" /><Basis-term Coeff="-0.398631314242" Exp="0.32" /><Basis-term Coeff="0.229549468358" Exp="0.64" /><Basis-term Coeff="-0.0678810586219" Exp="1.28" /><Basis-term Coeff="0.0347495814434" Exp="2.56" /><Basis-term Coeff="-0.00987847397758" Exp="5.12" /><Basis-term Coeff="0.00260422967084" Exp="10.24" /><Basis-term Coeff="-0.000583314113396" Exp="20.48" /><Basis-term Coeff="9.6363855947e-05" Exp="40.96" /><Basis-term Coeff="-8.39574307936e-06" Exp="81.92" /></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="1.3165467652" Exp="0.16" /><Basis-term Coeff="-0.849436961878" Exp="0.32" /><Basis-term Coeff="0.619968387816" Exp="0.64" /><Basis-term Coeff="-0.476645331283" Exp="1.28" /><Basis-term Coeff="0.153316632717" Exp="2.56" /><Basis-term Coeff="-0.0591520638091" Exp="5.12" /><Basis-term Coeff="0.0236042840994" Exp="10.24" /><Basis-term Coeff="-0.00761447886932" Exp="20.48" /><Basis-term Coeff="0.00179221703493" Exp="40.96" /><Basis-term Coeff="-0.00022158899124" Exp="81.92" /></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="0.707374035408" Exp="0.16" /><Basis-term Coeff="-0.425945654697" Exp="0.32" /><Basis-term Coeff="0.298005906249" Exp="0.64" /><Basis-term Coeff="-0.0881844942261" Exp="1.28" /><Basis-term Coeff="0.0474427498728" Exp="2.56" /><Basis-term Coeff="-0.00919290629393" Exp="5.12" /><Basis-term Coeff="0.00246275388185" Exp="10.24" /><Basis-term Coeff="-0.000555763545782" Exp="20.48" /><Basis-term Coeff="9.21489652909e-05" Exp="40.96" /><Basis-term Coeff="-8.04333485665e-06" Exp="81.92" /></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="1.3165467652" Exp="0.16" /><Basis-term Coeff="-0.849436961878" Exp="0.32" /><Basis-term Coeff="0.619968387816" Exp="0.64" /><Basis-term Coeff="-0.476645331283" Exp="1.28" /><Basis-term Coeff="0.153316632717" Exp="2.56" /><Basis-term Coeff="-0.0591520638091" Exp="5.12" /><Basis-term Coeff="0.0236042840994" Exp="10.24" /><Basis-term Coeff="-0.00761447886932" Exp="20.48" /><Basis-term Coeff="0.00179221703493" Exp="40.96" /><Basis-term Coeff="-0.00022158899124" Exp="81.92" /></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="0.707374035408" Exp="0.16" /><Basis-term Coeff="-0.425945654697" Exp="0.32" /><Basis-term Coeff="0.298005906249" Exp="0.64" /><Basis-term Coeff="-0.0881844942261" Exp="1.28" /><Basis-term Coeff="0.0474427498728" Exp="2.56" /><Basis-term Coeff="-0.00919290629393" Exp="5.12" /><Basis-term Coeff="0.00246275388185" Exp="10.24" /><Basis-term Coeff="-0.000555763545782" Exp="20.48" /><Basis-term Coeff="9.21489652909e-05" Exp="40.96" /><Basis-term Coeff="-8.04333485665e-06" Exp="81.92" /></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="1.3165467652" Exp="0.16" /><Basis-term Coeff="-0.849436961878" Exp="0.32" /><Basis-term Coeff="0.619968387816" Exp="0.64" /><Basis-term Coeff="-0.476645331283" Exp="1.28" /><Basis-term Coeff="0.153316632717" Exp="2.56" /><Basis-term Coeff="-0.0591520638091" Exp="5.12" /><Basis-term Coeff="0.0236042840994" Exp="10.24" /><Basis-term Coeff="-0.00761447886932" Exp="20.48" /><Basis-term Coeff="0.00179221703493" Exp="40.96" /><Basis-term Coeff="-0.00022158899124" Exp="81.92" /></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" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.244398" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.707374035408" Exp="0.16" /><Basis-term Coeff="-0.425945654697" Exp="0.32" /><Basis-term Coeff="0.298005906249" Exp="0.64" /><Basis-term Coeff="-0.0881844942261" Exp="1.28" /><Basis-term Coeff="0.0474427498728" Exp="2.56" /><Basis-term Coeff="-0.00919290629393" Exp="5.12" /><Basis-term Coeff="0.00246275388185" Exp="10.24" /><Basis-term Coeff="-0.000555763545782" Exp="20.48" /><Basis-term Coeff="9.21489652909e-05" Exp="40.96" /><Basis-term Coeff="-8.04333485665e-06" Exp="81.92" /></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" />
            </Contraction>
            <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" />
            </Contraction>
            <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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            <Contraction Angular_momentum="g" nterms="1">
                <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="1.3165467652" Exp="0.16" /><Basis-term Coeff="-0.849436961878" Exp="0.32" /><Basis-term Coeff="0.619968387816" Exp="0.64" /><Basis-term Coeff="-0.476645331283" Exp="1.28" /><Basis-term Coeff="0.153316632717" Exp="2.56" /><Basis-term Coeff="-0.0591520638091" Exp="5.12" /><Basis-term Coeff="0.0236042840994" Exp="10.24" /><Basis-term Coeff="-0.00761447886932" Exp="20.48" /><Basis-term Coeff="0.00179221703493" Exp="40.96" /><Basis-term Coeff="-0.00022158899124" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.012778" />
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                <Basis-term Coeff="1.000000" Exp="0.108807" />
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            <Contraction Angular_momentum="s" nterms="1">
                <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="0.707374035408" Exp="0.16" /><Basis-term Coeff="-0.425945654697" Exp="0.32" /><Basis-term Coeff="0.298005906249" Exp="0.64" /><Basis-term Coeff="-0.0881844942261" Exp="1.28" /><Basis-term Coeff="0.0474427498728" Exp="2.56" /><Basis-term Coeff="-0.00919290629393" Exp="5.12" /><Basis-term Coeff="0.00246275388185" Exp="10.24" /><Basis-term Coeff="-0.000555763545782" Exp="20.48" /><Basis-term Coeff="9.21489652909e-05" Exp="40.96" /><Basis-term Coeff="-8.04333485665e-06" Exp="81.92" /></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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                <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="0.99812619722" Exp="0.16" /><Basis-term Coeff="-0.240225548116" Exp="0.32" /><Basis-term Coeff="0.502621100808" Exp="0.64" /><Basis-term Coeff="-0.285648744714" Exp="1.28" /><Basis-term Coeff="-0.00239913960598" Exp="2.56" /><Basis-term Coeff="-0.0254372574132" Exp="5.12" /><Basis-term Coeff="0.0157112115935" Exp="10.24" /><Basis-term Coeff="-0.00499048551688" Exp="20.48" /><Basis-term Coeff="0.00116719191011" Exp="40.96" /><Basis-term Coeff="-0.000143897037931" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.082513" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.712028523751" Exp="0.16" /><Basis-term Coeff="-0.00335373297717" Exp="0.32" /><Basis-term Coeff="0.324197314632" Exp="0.64" /><Basis-term Coeff="0.0452780177623" Exp="1.28" /><Basis-term Coeff="0.060742876463" Exp="2.56" /><Basis-term Coeff="0.00447594294507" Exp="5.12" /><Basis-term Coeff="0.00207072720075" Exp="10.24" /><Basis-term Coeff="-0.000347097016735" Exp="20.48" /><Basis-term Coeff="5.52714967426e-05" Exp="40.96" /><Basis-term Coeff="-4.765442534e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.086803" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.349879" />
            </Contraction>
        </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="0.99812619722" Exp="0.16" /><Basis-term Coeff="-0.240225548116" Exp="0.32" /><Basis-term Coeff="0.502621100808" Exp="0.64" /><Basis-term Coeff="-0.285648744714" Exp="1.28" /><Basis-term Coeff="-0.00239913960598" Exp="2.56" /><Basis-term Coeff="-0.0254372574132" Exp="5.12" /><Basis-term Coeff="0.0157112115935" Exp="10.24" /><Basis-term Coeff="-0.00499048551688" Exp="20.48" /><Basis-term Coeff="0.00116719191011" Exp="40.96" /><Basis-term Coeff="-0.000143897037931" Exp="81.92" /></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="0.712028523751" Exp="0.16" /><Basis-term Coeff="-0.00335373297717" Exp="0.32" /><Basis-term Coeff="0.324197314632" Exp="0.64" /><Basis-term Coeff="0.0452780177623" Exp="1.28" /><Basis-term Coeff="0.060742876463" Exp="2.56" /><Basis-term Coeff="0.00447594294507" Exp="5.12" /><Basis-term Coeff="0.00207072720075" Exp="10.24" /><Basis-term Coeff="-0.000347097016735" Exp="20.48" /><Basis-term Coeff="5.52714967426e-05" Exp="40.96" /><Basis-term Coeff="-4.765442534e-06" Exp="81.92" /></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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            <Contraction Angular_momentum="d" nterms="1">
                <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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            <Contraction Angular_momentum="f" nterms="1">
                <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="0.99812619722" Exp="0.16" /><Basis-term Coeff="-0.240225548116" Exp="0.32" /><Basis-term Coeff="0.502621100808" Exp="0.64" /><Basis-term Coeff="-0.285648744714" Exp="1.28" /><Basis-term Coeff="-0.00239913960598" Exp="2.56" /><Basis-term Coeff="-0.0254372574132" Exp="5.12" /><Basis-term Coeff="0.0157112115935" Exp="10.24" /><Basis-term Coeff="-0.00499048551688" Exp="20.48" /><Basis-term Coeff="0.00116719191011" Exp="40.96" /><Basis-term Coeff="-0.000143897037931" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.082968" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.305133" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.422217" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.712028523751" Exp="0.16" /><Basis-term Coeff="-0.00335373297717" Exp="0.32" /><Basis-term Coeff="0.324197314632" Exp="0.64" /><Basis-term Coeff="0.0452780177623" Exp="1.28" /><Basis-term Coeff="0.060742876463" Exp="2.56" /><Basis-term Coeff="0.00447594294507" Exp="5.12" /><Basis-term Coeff="0.00207072720075" Exp="10.24" /><Basis-term Coeff="-0.000347097016735" Exp="20.48" /><Basis-term Coeff="5.52714967426e-05" Exp="40.96" /><Basis-term Coeff="-4.765442534e-06" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.066445" />
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                <Basis-term Coeff="1.000000" Exp="0.196614" />
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                <Basis-term Coeff="1.000000" Exp="0.447031" />
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                <Basis-term Coeff="1.000000" Exp="0.149100" />
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            <Contraction Angular_momentum="d" nterms="1">
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.142614" />
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                <Basis-term Coeff="1.000000" Exp="0.315902" />
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                <Basis-term Coeff="1.000000" Exp="0.870011" />
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                <Basis-term Coeff="1.000000" Exp="0.710746" />
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        <Basis-set name="v5z">
            <HF-Energy>-2.543756</HF-Energy>
            <CCSD_T_Energy>-2.619409</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.99812619722" Exp="0.16" /><Basis-term Coeff="-0.240225548116" Exp="0.32" /><Basis-term Coeff="0.502621100808" Exp="0.64" /><Basis-term Coeff="-0.285648744714" Exp="1.28" /><Basis-term Coeff="-0.00239913960598" Exp="2.56" /><Basis-term Coeff="-0.0254372574132" Exp="5.12" /><Basis-term Coeff="0.0157112115935" Exp="10.24" /><Basis-term Coeff="-0.00499048551688" Exp="20.48" /><Basis-term Coeff="0.00116719191011" Exp="40.96" /><Basis-term Coeff="-0.000143897037931" Exp="81.92" /></Contraction>
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.712028523751" Exp="0.16" /><Basis-term Coeff="-0.00335373297717" Exp="0.32" /><Basis-term Coeff="0.324197314632" Exp="0.64" /><Basis-term Coeff="0.0452780177623" Exp="1.28" /><Basis-term Coeff="0.060742876463" Exp="2.56" /><Basis-term Coeff="0.00447594294507" Exp="5.12" /><Basis-term Coeff="0.00207072720075" Exp="10.24" /><Basis-term Coeff="-0.000347097016735" Exp="20.48" /><Basis-term Coeff="5.52714967426e-05" Exp="40.96" /><Basis-term Coeff="-4.765442534e-06" Exp="81.92" /></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="0.521273874601" Exp="0.16" /><Basis-term Coeff="0.239591874047" Exp="0.32" /><Basis-term Coeff="0.369432555919" Exp="0.64" /><Basis-term Coeff="-0.00955885432254" Exp="1.28" /><Basis-term Coeff="-0.109286898842" Exp="2.56" /><Basis-term Coeff="-0.0309560524151" Exp="5.12" /><Basis-term Coeff="0.0146532248802" Exp="10.24" /><Basis-term Coeff="-0.00399145821145" Exp="20.48" /><Basis-term Coeff="0.000844004901981" Exp="40.96" /><Basis-term Coeff="-9.99624324696e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.127852" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.422981560939" Exp="0.16" /><Basis-term Coeff="0.195040800327" Exp="0.32" /><Basis-term Coeff="0.310461084637" Exp="0.64" /><Basis-term Coeff="0.148416276228" Exp="1.28" /><Basis-term Coeff="0.0830146113631" Exp="2.56" /><Basis-term Coeff="0.0396421392992" Exp="5.12" /><Basis-term Coeff="0.00816368684168" Exp="10.24" /><Basis-term Coeff="-0.000710034591248" Exp="20.48" /><Basis-term Coeff="8.98374254662e-05" Exp="40.96" /><Basis-term Coeff="-7.01827133656e-06" Exp="81.92" /></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" />
            </Contraction>
        </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="0.521273874601" Exp="0.16" /><Basis-term Coeff="0.239591874047" Exp="0.32" /><Basis-term Coeff="0.369432555919" Exp="0.64" /><Basis-term Coeff="-0.00955885432254" Exp="1.28" /><Basis-term Coeff="-0.109286898842" Exp="2.56" /><Basis-term Coeff="-0.0309560524151" Exp="5.12" /><Basis-term Coeff="0.0146532248802" Exp="10.24" /><Basis-term Coeff="-0.00399145821145" Exp="20.48" /><Basis-term Coeff="0.000844004901981" Exp="40.96" /><Basis-term Coeff="-9.99624324696e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.921552" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.132800" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.422981560939" Exp="0.16" /><Basis-term Coeff="0.195040800327" Exp="0.32" /><Basis-term Coeff="0.310461084637" Exp="0.64" /><Basis-term Coeff="0.148416276228" Exp="1.28" /><Basis-term Coeff="0.0830146113631" Exp="2.56" /><Basis-term Coeff="0.0396421392992" Exp="5.12" /><Basis-term Coeff="0.00816368684168" Exp="10.24" /><Basis-term Coeff="-0.000710034591248" Exp="20.48" /><Basis-term Coeff="8.98374254662e-05" Exp="40.96" /><Basis-term Coeff="-7.01827133656e-06" Exp="81.92" /></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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            <Contraction Angular_momentum="d" nterms="1">
                <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="0.521273874601" Exp="0.16" /><Basis-term Coeff="0.239591874047" Exp="0.32" /><Basis-term Coeff="0.369432555919" Exp="0.64" /><Basis-term Coeff="-0.00955885432254" Exp="1.28" /><Basis-term Coeff="-0.109286898842" Exp="2.56" /><Basis-term Coeff="-0.0309560524151" Exp="5.12" /><Basis-term Coeff="0.0146532248802" Exp="10.24" /><Basis-term Coeff="-0.00399145821145" Exp="20.48" /><Basis-term Coeff="0.000844004901981" Exp="40.96" /><Basis-term Coeff="-9.99624324696e-05" Exp="81.92" /></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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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.422981560939" Exp="0.16" /><Basis-term Coeff="0.195040800327" Exp="0.32" /><Basis-term Coeff="0.310461084637" Exp="0.64" /><Basis-term Coeff="0.148416276228" Exp="1.28" /><Basis-term Coeff="0.0830146113631" Exp="2.56" /><Basis-term Coeff="0.0396421392992" Exp="5.12" /><Basis-term Coeff="0.00816368684168" Exp="10.24" /><Basis-term Coeff="-0.000710034591248" Exp="20.48" /><Basis-term Coeff="8.98374254662e-05" Exp="40.96" /><Basis-term Coeff="-7.01827133656e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.105389" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.313254" />
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            <Contraction Angular_momentum="p" nterms="1">
                <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">
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.013760" />
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            <Contraction Angular_momentum="f" nterms="1">
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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">
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                <Basis-term Coeff="0.422981560939" Exp="0.16" /><Basis-term Coeff="0.195040800327" Exp="0.32" /><Basis-term Coeff="0.310461084637" Exp="0.64" /><Basis-term Coeff="0.148416276228" Exp="1.28" /><Basis-term Coeff="0.0830146113631" Exp="2.56" /><Basis-term Coeff="0.0396421392992" Exp="5.12" /><Basis-term Coeff="0.00816368684168" Exp="10.24" /><Basis-term Coeff="-0.000710034591248" Exp="20.48" /><Basis-term Coeff="8.98374254662e-05" Exp="40.96" /><Basis-term Coeff="-7.01827133656e-06" Exp="81.92" /></Contraction>
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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">
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.504882" />
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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>
            <ae_energy>-9.56340868</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>
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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>
        </Fit-data>
        <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>
        </Fit-data>
        <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>
            <ae_energy>-8.31152326</ae_energy>
            <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>
            <ae_energy>-6.34993962</ae_energy>
            <diff>-0.00010533</diff>
            <pp_excitation_energy_eV>87.4430</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>87.4485</ae_excitation_energy_eV>
            <diff_eV>-0.0055</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_3d1</Valence-Configuration>
            <pp_energy>-9.11482173</pp_energy>
            <ae_energy>-9.11489046</ae_energy>
            <diff>0.00006873</diff>
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            <ae_excitation_energy_eV>12.2056</ae_excitation_energy_eV>
            <diff_eV>-0.0008</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_3s1</Valence-Configuration>
            <pp_energy>-9.17072902</pp_energy>
            <ae_energy>-9.17080061</ae_energy>
            <diff>0.00007159</diff>
            <pp_excitation_energy_eV>10.6834</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.6841</ae_excitation_energy_eV>
            <diff_eV>-0.0007</diff_eV>
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        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_4p1</Valence-Configuration>
            <pp_energy>-9.25645996</pp_energy>
            <ae_energy>-9.25591688</ae_energy>
            <diff>-0.00054308</diff>
            <pp_excitation_energy_eV>8.3504</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.3678</ae_excitation_energy_eV>
            <diff_eV>-0.0174</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_4d1</Valence-Configuration>
            <pp_energy>-9.16050763</pp_energy>
            <ae_energy>-9.16000063</ae_energy>
            <diff>-0.00050700</diff>
            <pp_excitation_energy_eV>10.9616</pp_excitation_energy_eV>
            <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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                <Basis-term Coeff="1.000000" Exp="0.175123" />
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                <Basis-term Coeff="1.000000" Exp="0.832058" />
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        <Basis-set name="vtz">
            <HF-Energy>-9.668376</HF-Energy>
            <CCSD_T_Energy>-9.790402</CCSD_T_Energy>
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.202183" />
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                <Basis-term Coeff="1.000000" Exp="0.163243" />
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                <Basis-term Coeff="1.000000" Exp="0.170104" />
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                <Basis-term Coeff="1.000000" Exp="0.517547" />
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                <Basis-term Coeff="1.000000" Exp="0.483567" />
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                <Basis-term Coeff="1.000000" Exp="1.093097" />
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            <HF-Energy>-9.668376</HF-Energy>
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                <Basis-term Coeff="1.000000" Exp="1.020750" />
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Oxygen</Name>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>O(0) 2s2_2p2_3d2</Valence-Configuration>
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            <ae_excitation_energy_eV>38.6538</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>O(+) 2s2_2p2_4d1</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(0) 2s2_2p3_4d1</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(-) 2s2_2p5</Valence-Configuration>
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            <ae_energy>-15.68541143</ae_energy>
            <diff>0.00001270</diff>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(++) 2s2_2p2</Valence-Configuration>
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            <ae_energy>-13.94491418</ae_energy>
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            <ae_excitation_energy_eV>46.8120</ae_excitation_energy_eV>
            <diff_eV>-0.0010</diff_eV>
        </Fit-data>
        <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>
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                <Basis-term Coeff="0.121608022647" Exp="0.16" /><Basis-term Coeff="0.312621817931" Exp="0.32" /><Basis-term Coeff="0.430977804941" Exp="0.64" /><Basis-term Coeff="0.233526684498" Exp="1.28" /><Basis-term Coeff="0.0474745661603" Exp="2.56" /><Basis-term Coeff="-0.138872016535" Exp="5.12" /><Basis-term Coeff="0.00226731617145" Exp="10.24" /><Basis-term Coeff="0.00424329886606" Exp="20.48" /><Basis-term Coeff="-0.000648910560713" Exp="40.96" /><Basis-term Coeff="4.94106262642e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.258551" />
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                <Basis-term Coeff="0.202059382305" Exp="0.16" /><Basis-term Coeff="0.209442971729" Exp="0.32" /><Basis-term Coeff="0.304312931898" Exp="0.64" /><Basis-term Coeff="0.237654488394" Exp="1.28" /><Basis-term Coeff="0.170287567611" Exp="2.56" /><Basis-term Coeff="0.083972215453" Exp="5.12" /><Basis-term Coeff="0.0427564429194" Exp="10.24" /><Basis-term Coeff="0.00547943877079" Exp="20.48" /><Basis-term Coeff="1.43220670901e-05" Exp="40.96" /><Basis-term Coeff="-2.17357232482e-07" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.267865" />
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                <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>
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            <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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                <Basis-term Coeff="1.000000" Exp="1.423104" />
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        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-15.708382</HF-Energy>
            <CCSD_T_Energy>-15.897021</CCSD_T_Energy>
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.224380" />
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                <Basis-term Coeff="1.000000" Exp="0.843157" />
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            <Contraction Angular_momentum="p" nterms="10">
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.148562" />
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                <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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                <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 name="v5z">
            <HF-Energy>-15.708447</HF-Energy>
            <CCSD_T_Energy>-15.901660</CCSD_T_Energy>
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                <Basis-term Coeff="1.000000" Exp="1.937532" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.202059382305" Exp="0.16" /><Basis-term Coeff="0.209442971729" Exp="0.32" /><Basis-term Coeff="0.304312931898" Exp="0.64" /><Basis-term Coeff="0.237654488394" Exp="1.28" /><Basis-term Coeff="0.170287567611" Exp="2.56" /><Basis-term Coeff="0.083972215453" Exp="5.12" /><Basis-term Coeff="0.0427564429194" Exp="10.24" /><Basis-term Coeff="0.00547943877079" Exp="20.48" /><Basis-term Coeff="1.43220670901e-05" Exp="40.96" /><Basis-term Coeff="-2.17357232482e-07" Exp="81.92" /></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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                <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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                <Basis-term Coeff="1.000000" Exp="3.223721" />
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                <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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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.364831" />
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                <Basis-term Coeff="1.000000" Exp="1.722479" />
            </Contraction>
        </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>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="2.289795" />
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                <Basis-term Coeff="1.000000" Exp="0.327712" />
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                <Basis-term Coeff="0.125472430725" Exp="0.16" /><Basis-term Coeff="0.176443481052" Exp="0.32" /><Basis-term Coeff="0.305040533559" Exp="0.64" /><Basis-term Coeff="0.250718122305" Exp="1.28" /><Basis-term Coeff="0.217752148778" Exp="2.56" /><Basis-term Coeff="0.108927178402" Exp="5.12" /><Basis-term Coeff="0.0637470777718" Exp="10.24" /><Basis-term Coeff="0.0140371606432" Exp="20.48" /><Basis-term Coeff="0.000224995999327" Exp="40.96" /><Basis-term Coeff="7.29662198729e-06" Exp="81.92" /></Contraction>
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                <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" />
            </Contraction>
            <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="0.125472430725" Exp="0.16" /><Basis-term Coeff="0.176443481052" Exp="0.32" /><Basis-term Coeff="0.305040533559" Exp="0.64" /><Basis-term Coeff="0.250718122305" Exp="1.28" /><Basis-term Coeff="0.217752148778" Exp="2.56" /><Basis-term Coeff="0.108927178402" Exp="5.12" /><Basis-term Coeff="0.0637470777718" Exp="10.24" /><Basis-term Coeff="0.0140371606432" Exp="20.48" /><Basis-term Coeff="0.000224995999327" Exp="40.96" /><Basis-term Coeff="7.29662198729e-06" Exp="81.92" /></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" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.650688" />
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            <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" />
            </Contraction>
            <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="0.125472430725" Exp="0.16" /><Basis-term Coeff="0.176443481052" Exp="0.32" /><Basis-term Coeff="0.305040533559" Exp="0.64" /><Basis-term Coeff="0.250718122305" Exp="1.28" /><Basis-term Coeff="0.217752148778" Exp="2.56" /><Basis-term Coeff="0.108927178402" Exp="5.12" /><Basis-term Coeff="0.0637470777718" Exp="10.24" /><Basis-term Coeff="0.0140371606432" Exp="20.48" /><Basis-term Coeff="0.000224995999327" Exp="40.96" /><Basis-term Coeff="7.29662198729e-06" Exp="81.92" /></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" />
            </Contraction>
            <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" />
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            <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" />
            </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="0.218226" />
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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="2.03531365609" Exp="0.16" /><Basis-term Coeff="-2.69724885575" Exp="0.32" /><Basis-term Coeff="1.85282906222" Exp="0.64" /><Basis-term Coeff="-1.0740743799" Exp="1.28" /><Basis-term Coeff="0.52160617141" Exp="2.56" /><Basis-term Coeff="-0.221658585007" Exp="5.12" /><Basis-term Coeff="0.0839473099162" Exp="10.24" /><Basis-term Coeff="-0.0267689507834" Exp="20.48" /><Basis-term Coeff="0.00627382899719" Exp="40.96" /><Basis-term Coeff="-0.000774244080158" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.42056018445" Exp="0.16" /><Basis-term Coeff="-1.10777614045" Exp="0.32" /><Basis-term Coeff="0.382216575632" Exp="0.64" /><Basis-term Coeff="-0.262611376758" Exp="1.28" /><Basis-term Coeff="0.136436050375" Exp="2.56" /><Basis-term Coeff="-0.0531830155091" Exp="5.12" /><Basis-term Coeff="0.0193690564377" Exp="10.24" /><Basis-term Coeff="-0.00605581228993" Exp="20.48" /><Basis-term Coeff="0.00140496824029" Exp="40.96" /><Basis-term Coeff="-0.000172476761948" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.12121511608" Exp="0.16" /><Basis-term Coeff="-0.928907720502" Exp="0.32" /><Basis-term Coeff="0.426184288904" Exp="0.64" /><Basis-term Coeff="-0.180349285973" Exp="1.28" /><Basis-term Coeff="0.0622953604993" Exp="2.56" /><Basis-term Coeff="-0.0187151524833" Exp="5.12" /><Basis-term Coeff="0.00500696266668" Exp="10.24" /><Basis-term Coeff="-0.00112827613266" Exp="20.48" /><Basis-term Coeff="0.000186918741516" Exp="40.96" /><Basis-term Coeff="-1.63081069058e-05" Exp="81.92" /></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>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.03531365609" Exp="0.16" /><Basis-term Coeff="-2.69724885575" Exp="0.32" /><Basis-term Coeff="1.85282906222" Exp="0.64" /><Basis-term Coeff="-1.0740743799" Exp="1.28" /><Basis-term Coeff="0.52160617141" Exp="2.56" /><Basis-term Coeff="-0.221658585007" Exp="5.12" /><Basis-term Coeff="0.0839473099162" Exp="10.24" /><Basis-term Coeff="-0.0267689507834" Exp="20.48" /><Basis-term Coeff="0.00627382899719" Exp="40.96" /><Basis-term Coeff="-0.000774244080158" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.42056018445" Exp="0.16" /><Basis-term Coeff="-1.10777614045" Exp="0.32" /><Basis-term Coeff="0.382216575632" Exp="0.64" /><Basis-term Coeff="-0.262611376758" Exp="1.28" /><Basis-term Coeff="0.136436050375" Exp="2.56" /><Basis-term Coeff="-0.0531830155091" Exp="5.12" /><Basis-term Coeff="0.0193690564377" Exp="10.24" /><Basis-term Coeff="-0.00605581228993" Exp="20.48" /><Basis-term Coeff="0.00140496824029" Exp="40.96" /><Basis-term Coeff="-0.000172476761948" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.00897108356" Exp="0.16" /><Basis-term Coeff="-3.48075782575" Exp="0.32" /><Basis-term Coeff="3.11176010178" Exp="0.64" /><Basis-term Coeff="-1.44238682474" Exp="1.28" /><Basis-term Coeff="0.622203470369" Exp="2.56" /><Basis-term Coeff="-0.272473776256" Exp="5.12" /><Basis-term Coeff="0.104138031133" Exp="10.24" /><Basis-term Coeff="-0.0333357168708" Exp="20.48" /><Basis-term Coeff="0.00782713623542" Exp="40.96" /><Basis-term Coeff="-0.000966808503321" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.12121511608" Exp="0.16" /><Basis-term Coeff="-0.928907720502" Exp="0.32" /><Basis-term Coeff="0.426184288904" Exp="0.64" /><Basis-term Coeff="-0.180349285973" Exp="1.28" /><Basis-term Coeff="0.0622953604993" Exp="2.56" /><Basis-term Coeff="-0.0187151524833" Exp="5.12" /><Basis-term Coeff="0.00500696266668" Exp="10.24" /><Basis-term Coeff="-0.00112827613266" Exp="20.48" /><Basis-term Coeff="0.000186918741516" Exp="40.96" /><Basis-term Coeff="-1.63081069058e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.07410724039" Exp="0.18" /><Basis-term Coeff="-0.362606529001" Exp="0.36" /><Basis-term Coeff="-0.0424436619462" Exp="0.72" /><Basis-term Coeff="0.00405322448934" Exp="1.44" /><Basis-term Coeff="0.00456865018715" Exp="2.88" /><Basis-term Coeff="-0.00141543114643" Exp="5.76" /><Basis-term Coeff="0.000372520434249" Exp="11.52" /><Basis-term Coeff="-8.27783331297e-05" Exp="23.04" /><Basis-term Coeff="1.3597565113e-05" Exp="46.08" /><Basis-term Coeff="-1.18079820076e-06" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.097300" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-0.18214347</HF-Energy>
            <CCSD_T_Energy>-0.18214347</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.03531365609" Exp="0.16" /><Basis-term Coeff="-2.69724885575" Exp="0.32" /><Basis-term Coeff="1.85282906222" Exp="0.64" /><Basis-term Coeff="-1.0740743799" Exp="1.28" /><Basis-term Coeff="0.52160617141" Exp="2.56" /><Basis-term Coeff="-0.221658585007" Exp="5.12" /><Basis-term Coeff="0.0839473099162" Exp="10.24" /><Basis-term Coeff="-0.0267689507834" Exp="20.48" /><Basis-term Coeff="0.00627382899719" Exp="40.96" /><Basis-term Coeff="-0.000774244080158" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.42056018445" Exp="0.16" /><Basis-term Coeff="-1.10777614045" Exp="0.32" /><Basis-term Coeff="0.382216575632" Exp="0.64" /><Basis-term Coeff="-0.262611376758" Exp="1.28" /><Basis-term Coeff="0.136436050375" Exp="2.56" /><Basis-term Coeff="-0.0531830155091" Exp="5.12" /><Basis-term Coeff="0.0193690564377" Exp="10.24" /><Basis-term Coeff="-0.00605581228993" Exp="20.48" /><Basis-term Coeff="0.00140496824029" Exp="40.96" /><Basis-term Coeff="-0.000172476761948" Exp="81.92" /></Contraction>
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        <Basis-set name="v5z">
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.07410724039" Exp="0.18" /><Basis-term Coeff="-0.362606529001" Exp="0.36" /><Basis-term Coeff="-0.0424436619462" Exp="0.72" /><Basis-term Coeff="0.00405322448934" Exp="1.44" /><Basis-term Coeff="0.00456865018715" Exp="2.88" /><Basis-term Coeff="-0.00141543114643" Exp="5.76" /><Basis-term Coeff="0.000372520434249" Exp="11.52" /><Basis-term Coeff="-8.27783331297e-05" Exp="23.04" /><Basis-term Coeff="1.3597565113e-05" Exp="46.08" /><Basis-term Coeff="-1.18079820076e-06" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-0.912099151394" Exp="0.16" /><Basis-term Coeff="2.24757240376" Exp="0.32" /><Basis-term Coeff="-1.29422829957" Exp="0.64" /><Basis-term Coeff="0.382637920071" Exp="1.28" /><Basis-term Coeff="-0.11413487112" Exp="2.56" /><Basis-term Coeff="0.0337841395298" Exp="5.12" /><Basis-term Coeff="-0.00897488493521" Exp="10.24" /><Basis-term Coeff="0.00201512786295" Exp="20.48" /><Basis-term Coeff="-0.000333218134551" Exp="40.96" /><Basis-term Coeff="2.90441273109e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-0.817545271081" Exp="0.16" /><Basis-term Coeff="1.23410312034" Exp="0.32" /><Basis-term Coeff="-0.27181232414" Exp="0.64" /><Basis-term Coeff="-0.0239558765085" Exp="1.28" /><Basis-term Coeff="-0.0375286805077" Exp="2.56" /><Basis-term Coeff="0.0111948344707" Exp="5.12" /><Basis-term Coeff="-0.00295114030714" Exp="10.24" /><Basis-term Coeff="0.000658872591264" Exp="20.48" /><Basis-term Coeff="-0.000108591561028" Exp="40.96" /><Basis-term Coeff="9.4481285518e-06" Exp="81.92" /></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="2.1526656856" Exp="0.16" /><Basis-term Coeff="-2.07613695261" Exp="0.32" /><Basis-term Coeff="1.23135924509" Exp="0.64" /><Basis-term Coeff="-0.842159249744" Exp="1.28" /><Basis-term Coeff="0.414847061478" Exp="2.56" /><Basis-term Coeff="-0.173136368867" Exp="5.12" /><Basis-term Coeff="0.0650930445752" Exp="10.24" /><Basis-term Coeff="-0.0206841950317" Exp="20.48" /><Basis-term Coeff="0.00483923498125" Exp="40.96" /><Basis-term Coeff="-0.000596666865027" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.58755605262" Exp="0.16" /><Basis-term Coeff="4.17633682503" Exp="0.32" /><Basis-term Coeff="-3.10453520699" Exp="0.64" /><Basis-term Coeff="1.24285731446" Exp="1.28" /><Basis-term Coeff="-0.54337802125" Exp="2.56" /><Basis-term Coeff="0.239105868284" Exp="5.12" /><Basis-term Coeff="-0.091559624074" Exp="10.24" /><Basis-term Coeff="0.0293355253333" Exp="20.48" /><Basis-term Coeff="-0.00689097533499" Exp="40.96" /><Basis-term Coeff="0.000851367053423" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.25063713699" Exp="0.16" /><Basis-term Coeff="-0.472237744531" Exp="0.32" /><Basis-term Coeff="0.189375116308" Exp="0.64" /><Basis-term Coeff="-0.125952501269" Exp="1.28" /><Basis-term Coeff="0.035095884975" Exp="2.56" /><Basis-term Coeff="-0.0104473953673" Exp="5.12" /><Basis-term Coeff="0.00278777239478" Exp="10.24" /><Basis-term Coeff="-0.000627512013051" Exp="20.48" /><Basis-term Coeff="0.000103903932822" Exp="40.96" /><Basis-term Coeff="-9.06293541342e-06" Exp="81.92" /></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="2.1526656856" Exp="0.16" /><Basis-term Coeff="-2.07613695261" Exp="0.32" /><Basis-term Coeff="1.23135924509" Exp="0.64" /><Basis-term Coeff="-0.842159249744" Exp="1.28" /><Basis-term Coeff="0.414847061478" Exp="2.56" /><Basis-term Coeff="-0.173136368867" Exp="5.12" /><Basis-term Coeff="0.0650930445752" Exp="10.24" /><Basis-term Coeff="-0.0206841950317" Exp="20.48" /><Basis-term Coeff="0.00483923498125" Exp="40.96" /><Basis-term Coeff="-0.000596666865027" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.58755605262" Exp="0.16" /><Basis-term Coeff="4.17633682503" Exp="0.32" /><Basis-term Coeff="-3.10453520699" Exp="0.64" /><Basis-term Coeff="1.24285731446" Exp="1.28" /><Basis-term Coeff="-0.54337802125" Exp="2.56" /><Basis-term Coeff="0.239105868284" Exp="5.12" /><Basis-term Coeff="-0.091559624074" Exp="10.24" /><Basis-term Coeff="0.0293355253333" Exp="20.48" /><Basis-term Coeff="-0.00689097533499" Exp="40.96" /><Basis-term Coeff="0.000851367053423" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.55761939768" Exp="0.18" /><Basis-term Coeff="4.48468343969" Exp="0.36" /><Basis-term Coeff="-2.03529714772" Exp="0.72" /><Basis-term Coeff="0.287118212849" Exp="1.44" /><Basis-term Coeff="-0.0946510756581" Exp="2.88" /><Basis-term Coeff="0.0325393489264" Exp="5.76" /><Basis-term Coeff="-0.0108559608106" Exp="11.52" /><Basis-term Coeff="0.00322262775615" Exp="23.04" /><Basis-term Coeff="-0.000726411554829" Exp="46.08" /><Basis-term Coeff="8.78057916717e-05" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.25063713699" Exp="0.16" /><Basis-term Coeff="-0.472237744531" Exp="0.32" /><Basis-term Coeff="0.189375116308" Exp="0.64" /><Basis-term Coeff="-0.125952501269" Exp="1.28" /><Basis-term Coeff="0.035095884975" Exp="2.56" /><Basis-term Coeff="-0.0104473953673" Exp="5.12" /><Basis-term Coeff="0.00278777239478" Exp="10.24" /><Basis-term Coeff="-0.000627512013051" Exp="20.48" /><Basis-term Coeff="0.000103903932822" Exp="40.96" /><Basis-term Coeff="-9.06293541342e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-1.25469127651" Exp="0.16" /><Basis-term Coeff="2.50812417924" Exp="0.32" /><Basis-term Coeff="-1.04380732945" Exp="0.64" /><Basis-term Coeff="0.222489912934" Exp="1.28" /><Basis-term Coeff="-0.0900816381378" Exp="2.56" /><Basis-term Coeff="0.0267288022286" Exp="5.12" /><Basis-term Coeff="-0.0070943209912" Exp="10.24" /><Basis-term Coeff="0.00159184346016" Exp="20.48" /><Basis-term Coeff="-0.000263127914477" Exp="40.96" /><Basis-term Coeff="2.2930404723e-05" Exp="81.92" /></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="2.1526656856" Exp="0.16" /><Basis-term Coeff="-2.07613695261" Exp="0.32" /><Basis-term Coeff="1.23135924509" Exp="0.64" /><Basis-term Coeff="-0.842159249744" Exp="1.28" /><Basis-term Coeff="0.414847061478" Exp="2.56" /><Basis-term Coeff="-0.173136368867" Exp="5.12" /><Basis-term Coeff="0.0650930445752" Exp="10.24" /><Basis-term Coeff="-0.0206841950317" Exp="20.48" /><Basis-term Coeff="0.00483923498125" Exp="40.96" /><Basis-term Coeff="-0.000596666865027" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.58755605262" Exp="0.16" /><Basis-term Coeff="4.17633682503" Exp="0.32" /><Basis-term Coeff="-3.10453520699" Exp="0.64" /><Basis-term Coeff="1.24285731446" Exp="1.28" /><Basis-term Coeff="-0.54337802125" Exp="2.56" /><Basis-term Coeff="0.239105868284" Exp="5.12" /><Basis-term Coeff="-0.091559624074" Exp="10.24" /><Basis-term Coeff="0.0293355253333" Exp="20.48" /><Basis-term Coeff="-0.00689097533499" Exp="40.96" /><Basis-term Coeff="0.000851367053423" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.55761939768" Exp="0.18" /><Basis-term Coeff="4.48468343969" Exp="0.36" /><Basis-term Coeff="-2.03529714772" Exp="0.72" /><Basis-term Coeff="0.287118212849" Exp="1.44" /><Basis-term Coeff="-0.0946510756581" Exp="2.88" /><Basis-term Coeff="0.0325393489264" Exp="5.76" /><Basis-term Coeff="-0.0108559608106" Exp="11.52" /><Basis-term Coeff="0.00322262775615" Exp="23.04" /><Basis-term Coeff="-0.000726411554829" Exp="46.08" /><Basis-term Coeff="8.78057916717e-05" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.1055760741" Exp="0.16" /><Basis-term Coeff="-6.08754665819" Exp="0.32" /><Basis-term Coeff="6.43671872718" Exp="0.64" /><Basis-term Coeff="-1.72804303537" Exp="1.28" /><Basis-term Coeff="-0.395849230567" Exp="2.56" /><Basis-term Coeff="0.0887658774608" Exp="5.12" /><Basis-term Coeff="-0.0253292778417" Exp="10.24" /><Basis-term Coeff="0.00700326837253" Exp="20.48" /><Basis-term Coeff="-0.00152465387252" Exp="40.96" /><Basis-term Coeff="0.000181082951067" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.25063713699" Exp="0.16" /><Basis-term Coeff="-0.472237744531" Exp="0.32" /><Basis-term Coeff="0.189375116308" Exp="0.64" /><Basis-term Coeff="-0.125952501269" Exp="1.28" /><Basis-term Coeff="0.035095884975" Exp="2.56" /><Basis-term Coeff="-0.0104473953673" Exp="5.12" /><Basis-term Coeff="0.00278777239478" Exp="10.24" /><Basis-term Coeff="-0.000627512013051" Exp="20.48" /><Basis-term Coeff="0.000103903932822" Exp="40.96" /><Basis-term Coeff="-9.06293541342e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-1.25469127651" Exp="0.16" /><Basis-term Coeff="2.50812417924" Exp="0.32" /><Basis-term Coeff="-1.04380732945" Exp="0.64" /><Basis-term Coeff="0.222489912934" Exp="1.28" /><Basis-term Coeff="-0.0900816381378" Exp="2.56" /><Basis-term Coeff="0.0267288022286" Exp="5.12" /><Basis-term Coeff="-0.0070943209912" Exp="10.24" /><Basis-term Coeff="0.00159184346016" Exp="20.48" /><Basis-term Coeff="-0.000263127914477" Exp="40.96" /><Basis-term Coeff="2.2930404723e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <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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            <Contraction Angular_momentum="d" nterms="1">
                <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" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.139700" />
            </Contraction>
        </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="1.65288047434" Exp="0.16" /><Basis-term Coeff="-1.06377319472" Exp="0.32" /><Basis-term Coeff="0.699766055601" Exp="0.64" /><Basis-term Coeff="-0.633732539385" Exp="1.28" /><Basis-term Coeff="0.271276144263" Exp="2.56" /><Basis-term Coeff="-0.103179119884" Exp="5.12" /><Basis-term Coeff="0.0372837885568" Exp="10.24" /><Basis-term Coeff="-0.0116149674408" Exp="20.48" /><Basis-term Coeff="0.00271096662848" Exp="40.96" /><Basis-term Coeff="-0.000334245524845" Exp="81.92" /></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="1.18785996796" Exp="0.16" /><Basis-term Coeff="-0.51270680901" Exp="0.32" /><Basis-term Coeff="0.331945089087" Exp="0.64" /><Basis-term Coeff="-0.175278038293" Exp="1.28" /><Basis-term Coeff="0.0479004476688" Exp="2.56" /><Basis-term Coeff="-0.0135043070705" Exp="5.12" /><Basis-term Coeff="0.00337593812337" Exp="10.24" /><Basis-term Coeff="-0.000760273184291" Exp="20.48" /><Basis-term Coeff="0.000125872575914" Exp="40.96" /><Basis-term Coeff="-1.09780048636e-05" Exp="81.92" /></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="1.65288047434" Exp="0.16" /><Basis-term Coeff="-1.06377319472" Exp="0.32" /><Basis-term Coeff="0.699766055601" Exp="0.64" /><Basis-term Coeff="-0.633732539385" Exp="1.28" /><Basis-term Coeff="0.271276144263" Exp="2.56" /><Basis-term Coeff="-0.103179119884" Exp="5.12" /><Basis-term Coeff="0.0372837885568" Exp="10.24" /><Basis-term Coeff="-0.0116149674408" Exp="20.48" /><Basis-term Coeff="0.00271096662848" Exp="40.96" /><Basis-term Coeff="-0.000334245524845" Exp="81.92" /></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="1.18785996796" Exp="0.16" /><Basis-term Coeff="-0.51270680901" Exp="0.32" /><Basis-term Coeff="0.331945089087" Exp="0.64" /><Basis-term Coeff="-0.175278038293" Exp="1.28" /><Basis-term Coeff="0.0479004476688" Exp="2.56" /><Basis-term Coeff="-0.0135043070705" Exp="5.12" /><Basis-term Coeff="0.00337593812337" Exp="10.24" /><Basis-term Coeff="-0.000760273184291" Exp="20.48" /><Basis-term Coeff="0.000125872575914" Exp="40.96" /><Basis-term Coeff="-1.09780048636e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.035607" />
            </Contraction>
            <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" />
            </Contraction>
            <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="1.65288047434" Exp="0.16" /><Basis-term Coeff="-1.06377319472" Exp="0.32" /><Basis-term Coeff="0.699766055601" Exp="0.64" /><Basis-term Coeff="-0.633732539385" Exp="1.28" /><Basis-term Coeff="0.271276144263" Exp="2.56" /><Basis-term Coeff="-0.103179119884" Exp="5.12" /><Basis-term Coeff="0.0372837885568" Exp="10.24" /><Basis-term Coeff="-0.0116149674408" Exp="20.48" /><Basis-term Coeff="0.00271096662848" Exp="40.96" /><Basis-term Coeff="-0.000334245524845" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.058688" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.150215" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.324193" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.18785996796" Exp="0.16" /><Basis-term Coeff="-0.51270680901" Exp="0.32" /><Basis-term Coeff="0.331945089087" Exp="0.64" /><Basis-term Coeff="-0.175278038293" Exp="1.28" /><Basis-term Coeff="0.0479004476688" Exp="2.56" /><Basis-term Coeff="-0.0135043070705" Exp="5.12" /><Basis-term Coeff="0.00337593812337" Exp="10.24" /><Basis-term Coeff="-0.000760273184291" Exp="20.48" /><Basis-term Coeff="0.000125872575914" Exp="40.96" /><Basis-term Coeff="-1.09780048636e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.034866" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.403929" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.084117" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.092392" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.245212" />
            </Contraction>
            <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="1.65288047434" Exp="0.16" /><Basis-term Coeff="-1.06377319472" Exp="0.32" /><Basis-term Coeff="0.699766055601" Exp="0.64" /><Basis-term Coeff="-0.633732539385" Exp="1.28" /><Basis-term Coeff="0.271276144263" Exp="2.56" /><Basis-term Coeff="-0.103179119884" Exp="5.12" /><Basis-term Coeff="0.0372837885568" Exp="10.24" /><Basis-term Coeff="-0.0116149674408" Exp="20.48" /><Basis-term Coeff="0.00271096662848" Exp="40.96" /><Basis-term Coeff="-0.000334245524845" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.056415" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.155063" />
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            <Contraction Angular_momentum="s" nterms="1">
                <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="1.18785996796" Exp="0.16" /><Basis-term Coeff="-0.51270680901" Exp="0.32" /><Basis-term Coeff="0.331945089087" Exp="0.64" /><Basis-term Coeff="-0.175278038293" Exp="1.28" /><Basis-term Coeff="0.0479004476688" Exp="2.56" /><Basis-term Coeff="-0.0135043070705" Exp="5.12" /><Basis-term Coeff="0.00337593812337" Exp="10.24" /><Basis-term Coeff="-0.000760273184291" Exp="20.48" /><Basis-term Coeff="0.000125872575914" Exp="40.96" /><Basis-term Coeff="-1.09780048636e-05" Exp="81.92" /></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="1.16907117756" Exp="0.16" /><Basis-term Coeff="-0.313953296486" Exp="0.32" /><Basis-term Coeff="0.444289746503" Exp="0.64" /><Basis-term Coeff="-0.512729739601" Exp="1.28" /><Basis-term Coeff="0.13155171952" Exp="2.56" /><Basis-term Coeff="-0.0392350954671" Exp="5.12" /><Basis-term Coeff="0.0154208177903" Exp="10.24" /><Basis-term Coeff="-0.0050289836115" Exp="20.48" /><Basis-term Coeff="0.00122129576406" Exp="40.96" /><Basis-term Coeff="-0.000149114827437" Exp="81.92" /></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="0.956774478571" Exp="0.16" /><Basis-term Coeff="-0.145585003217" Exp="0.32" /><Basis-term Coeff="0.29463584532" Exp="0.64" /><Basis-term Coeff="-0.133730715033" Exp="1.28" /><Basis-term Coeff="0.0199547731913" Exp="2.56" /><Basis-term Coeff="-0.00654953056525" Exp="5.12" /><Basis-term Coeff="0.00166405093534" Exp="10.24" /><Basis-term Coeff="-0.000394082193511" Exp="20.48" /><Basis-term Coeff="6.54501015074e-05" Exp="40.96" /><Basis-term Coeff="-5.72345183395e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.081570" />
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            <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="1.16907117756" Exp="0.16" /><Basis-term Coeff="-0.313953296486" Exp="0.32" /><Basis-term Coeff="0.444289746503" Exp="0.64" /><Basis-term Coeff="-0.512729739601" Exp="1.28" /><Basis-term Coeff="0.13155171952" Exp="2.56" /><Basis-term Coeff="-0.0392350954671" Exp="5.12" /><Basis-term Coeff="0.0154208177903" Exp="10.24" /><Basis-term Coeff="-0.0050289836115" Exp="20.48" /><Basis-term Coeff="0.00122129576406" Exp="40.96" /><Basis-term Coeff="-0.000149114827437" Exp="81.92" /></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>
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                <Basis-term Coeff="0.956774478571" Exp="0.16" /><Basis-term Coeff="-0.145585003217" Exp="0.32" /><Basis-term Coeff="0.29463584532" Exp="0.64" /><Basis-term Coeff="-0.133730715033" Exp="1.28" /><Basis-term Coeff="0.0199547731913" Exp="2.56" /><Basis-term Coeff="-0.00654953056525" Exp="5.12" /><Basis-term Coeff="0.00166405093534" Exp="10.24" /><Basis-term Coeff="-0.000394082193511" Exp="20.48" /><Basis-term Coeff="6.54501015074e-05" Exp="40.96" /><Basis-term Coeff="-5.72345183395e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.056148" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.146758" />
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                <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" />
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        </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="1.16907117756" Exp="0.16" /><Basis-term Coeff="-0.313953296486" Exp="0.32" /><Basis-term Coeff="0.444289746503" Exp="0.64" /><Basis-term Coeff="-0.512729739601" Exp="1.28" /><Basis-term Coeff="0.13155171952" Exp="2.56" /><Basis-term Coeff="-0.0392350954671" Exp="5.12" /><Basis-term Coeff="0.0154208177903" Exp="10.24" /><Basis-term Coeff="-0.0050289836115" Exp="20.48" /><Basis-term Coeff="0.00122129576406" Exp="40.96" /><Basis-term Coeff="-0.000149114827437" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.079900" />
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            <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">
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            <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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                <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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                <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="1.16907117756" Exp="0.16" /><Basis-term Coeff="-0.313953296486" Exp="0.32" /><Basis-term Coeff="0.444289746503" Exp="0.64" /><Basis-term Coeff="-0.512729739601" Exp="1.28" /><Basis-term Coeff="0.13155171952" Exp="2.56" /><Basis-term Coeff="-0.0392350954671" Exp="5.12" /><Basis-term Coeff="0.0154208177903" Exp="10.24" /><Basis-term Coeff="-0.0050289836115" Exp="20.48" /><Basis-term Coeff="0.00122129576406" Exp="40.96" /><Basis-term Coeff="-0.000149114827437" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.075500" />
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                <Basis-term Coeff="1.000000" Exp="0.196459" />
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                <Basis-term Coeff="1.000000" Exp="0.424036" />
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                <Basis-term Coeff="1.000000" Exp="0.920486" />
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            <Contraction Angular_momentum="p" nterms="10">
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            <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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                <Basis-term Coeff="1.000000" Exp="0.402208" />
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                <Basis-term Coeff="1.000000" Exp="0.833081" />
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                <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="0.793303504206" Exp="0.16" /><Basis-term Coeff="0.125532495663" Exp="0.32" /><Basis-term Coeff="0.389481256892" Exp="0.64" /><Basis-term Coeff="-0.399570277682" Exp="1.28" /><Basis-term Coeff="-0.00609852556454" Exp="2.56" /><Basis-term Coeff="0.00660727787378" Exp="5.12" /><Basis-term Coeff="0.00204248984635" Exp="10.24" /><Basis-term Coeff="-0.000987848416071" Exp="20.48" /><Basis-term Coeff="0.000295885200732" Exp="40.96" /><Basis-term Coeff="-3.21969594361e-05" Exp="81.92" /></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="0.706778630743" Exp="0.16" /><Basis-term Coeff="0.114413314546" Exp="0.32" /><Basis-term Coeff="0.309169227716" Exp="0.64" /><Basis-term Coeff="-0.0712507832868" Exp="1.28" /><Basis-term Coeff="-0.0156597083382" Exp="2.56" /><Basis-term Coeff="-0.00224426403399" Exp="5.12" /><Basis-term Coeff="0.000683191591998" Exp="10.24" /><Basis-term Coeff="-0.000170437609958" Exp="20.48" /><Basis-term Coeff="2.6461508682e-05" Exp="40.96" /><Basis-term Coeff="-2.29002948785e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.113433" />
            </Contraction>
            <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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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.115288" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.646066" />
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                <Basis-term Coeff="0.706778630743" Exp="0.16" /><Basis-term Coeff="0.114413314546" Exp="0.32" /><Basis-term Coeff="0.309169227716" Exp="0.64" /><Basis-term Coeff="-0.0712507832868" Exp="1.28" /><Basis-term Coeff="-0.0156597083382" Exp="2.56" /><Basis-term Coeff="-0.00224426403399" Exp="5.12" /><Basis-term Coeff="0.000683191591998" Exp="10.24" /><Basis-term Coeff="-0.000170437609958" Exp="20.48" /><Basis-term Coeff="2.6461508682e-05" Exp="40.96" /><Basis-term Coeff="-2.29002948785e-06" Exp="81.92" /></Contraction>
            <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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            <Contraction Angular_momentum="d" nterms="1">
                <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>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.793303504206" Exp="0.16" /><Basis-term Coeff="0.125532495663" Exp="0.32" /><Basis-term Coeff="0.389481256892" Exp="0.64" /><Basis-term Coeff="-0.399570277682" Exp="1.28" /><Basis-term Coeff="-0.00609852556454" Exp="2.56" /><Basis-term Coeff="0.00660727787378" Exp="5.12" /><Basis-term Coeff="0.00204248984635" Exp="10.24" /><Basis-term Coeff="-0.000987848416071" Exp="20.48" /><Basis-term Coeff="0.000295885200732" Exp="40.96" /><Basis-term Coeff="-3.21969594361e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.098851" />
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            <Contraction Angular_momentum="s" nterms="1">
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            <Contraction Angular_momentum="p" nterms="10">
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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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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.457307" />
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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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            <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" />
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        </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="0.513294087144" Exp="0.16" /><Basis-term Coeff="0.358209550519" Exp="0.32" /><Basis-term Coeff="0.417023162616" Exp="0.64" /><Basis-term Coeff="-0.255226615575" Exp="1.28" /><Basis-term Coeff="-0.150403453968" Exp="2.56" /><Basis-term Coeff="0.0349856426595" Exp="5.12" /><Basis-term Coeff="-0.00018073823449" Exp="10.24" /><Basis-term Coeff="-0.000497517036063" Exp="20.48" /><Basis-term Coeff="0.000117177492021" Exp="40.96" /><Basis-term Coeff="1.64475998496e-05" Exp="81.92" /></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="0.57730491809" Exp="0.16" /><Basis-term Coeff="0.173390337334" Exp="0.32" /><Basis-term Coeff="0.353289832635" Exp="0.64" /><Basis-term Coeff="0.00976372232661" Exp="1.28" /><Basis-term Coeff="-0.036681356708" Exp="2.56" /><Basis-term Coeff="-0.0068410831474" Exp="5.12" /><Basis-term Coeff="0.00225885370276" Exp="10.24" /><Basis-term Coeff="-0.000419728206985" Exp="20.48" /><Basis-term Coeff="4.87889676746e-05" Exp="40.96" /><Basis-term Coeff="-3.90270573673e-06" Exp="81.92" /></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">
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                <Basis-term Coeff="1.000000" Exp="0.123759" />
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            </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="0.513294087144" Exp="0.16" /><Basis-term Coeff="0.358209550519" Exp="0.32" /><Basis-term Coeff="0.417023162616" Exp="0.64" /><Basis-term Coeff="-0.255226615575" Exp="1.28" /><Basis-term Coeff="-0.150403453968" Exp="2.56" /><Basis-term Coeff="0.0349856426595" Exp="5.12" /><Basis-term Coeff="-0.00018073823449" Exp="10.24" /><Basis-term Coeff="-0.000497517036063" Exp="20.48" /><Basis-term Coeff="0.000117177492021" Exp="40.96" /><Basis-term Coeff="1.64475998496e-05" Exp="81.92" /></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="0.57730491809" Exp="0.16" /><Basis-term Coeff="0.173390337334" Exp="0.32" /><Basis-term Coeff="0.353289832635" Exp="0.64" /><Basis-term Coeff="0.00976372232661" Exp="1.28" /><Basis-term Coeff="-0.036681356708" Exp="2.56" /><Basis-term Coeff="-0.0068410831474" Exp="5.12" /><Basis-term Coeff="0.00225885370276" Exp="10.24" /><Basis-term Coeff="-0.000419728206985" Exp="20.48" /><Basis-term Coeff="4.87889676746e-05" Exp="40.96" /><Basis-term Coeff="-3.90270573673e-06" Exp="81.92" /></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="0.30969689115" Exp="0.16" /><Basis-term Coeff="0.469325373671" Exp="0.32" /><Basis-term Coeff="0.435919920444" Exp="0.64" /><Basis-term Coeff="-0.0403564297106" Exp="1.28" /><Basis-term Coeff="-0.31697368027" Exp="2.56" /><Basis-term Coeff="0.0535492893725" Exp="5.12" /><Basis-term Coeff="0.00398863196621" Exp="10.24" /><Basis-term Coeff="-0.00185029039319" Exp="20.48" /><Basis-term Coeff="0.000355250155212" Exp="40.96" /><Basis-term Coeff="-2.03399798155e-05" Exp="81.92" /></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="0.399031320737" Exp="0.16" /><Basis-term Coeff="0.288482851407" Exp="0.32" /><Basis-term Coeff="0.345323838757" Exp="0.64" /><Basis-term Coeff="0.12474887992" Exp="1.28" /><Basis-term Coeff="-0.0631990020484" Exp="2.56" /><Basis-term Coeff="-0.0129400258443" Exp="5.12" /><Basis-term Coeff="0.00378858560451" Exp="10.24" /><Basis-term Coeff="-0.000417302055844" Exp="20.48" /><Basis-term Coeff="-1.22399714651e-05" Exp="40.96" /><Basis-term Coeff="-1.08930679683e-06" Exp="81.92" /></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="0.30969689115" Exp="0.16" /><Basis-term Coeff="0.469325373671" Exp="0.32" /><Basis-term Coeff="0.435919920444" Exp="0.64" /><Basis-term Coeff="-0.0403564297106" Exp="1.28" /><Basis-term Coeff="-0.31697368027" Exp="2.56" /><Basis-term Coeff="0.0535492893725" Exp="5.12" /><Basis-term Coeff="0.00398863196621" Exp="10.24" /><Basis-term Coeff="-0.00185029039319" Exp="20.48" /><Basis-term Coeff="0.000355250155212" Exp="40.96" /><Basis-term Coeff="-2.03399798155e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.185613" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.991560" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.399031320737" Exp="0.16" /><Basis-term Coeff="0.288482851407" Exp="0.32" /><Basis-term Coeff="0.345323838757" Exp="0.64" /><Basis-term Coeff="0.12474887992" Exp="1.28" /><Basis-term Coeff="-0.0631990020484" Exp="2.56" /><Basis-term Coeff="-0.0129400258443" Exp="5.12" /><Basis-term Coeff="0.00378858560451" Exp="10.24" /><Basis-term Coeff="-0.000417302055844" Exp="20.48" /><Basis-term Coeff="-1.22399714651e-05" Exp="40.96" /><Basis-term Coeff="-1.08930679683e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.112268" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.309583" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.352357" />
            </Contraction>
            <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" />
            </Contraction>
        </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="0.30969689115" Exp="0.16" /><Basis-term Coeff="0.469325373671" Exp="0.32" /><Basis-term Coeff="0.435919920444" Exp="0.64" /><Basis-term Coeff="-0.0403564297106" Exp="1.28" /><Basis-term Coeff="-0.31697368027" Exp="2.56" /><Basis-term Coeff="0.0535492893725" Exp="5.12" /><Basis-term Coeff="0.00398863196621" Exp="10.24" /><Basis-term Coeff="-0.00185029039319" Exp="20.48" /><Basis-term Coeff="0.000355250155212" Exp="40.96" /><Basis-term Coeff="-2.03399798155e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.161594" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.440111" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.848928" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.399031320737" Exp="0.16" /><Basis-term Coeff="0.288482851407" Exp="0.32" /><Basis-term Coeff="0.345323838757" Exp="0.64" /><Basis-term Coeff="0.12474887992" Exp="1.28" /><Basis-term Coeff="-0.0631990020484" Exp="2.56" /><Basis-term Coeff="-0.0129400258443" Exp="5.12" /><Basis-term Coeff="0.00378858560451" Exp="10.24" /><Basis-term Coeff="-0.000417302055844" Exp="20.48" /><Basis-term Coeff="-1.22399714651e-05" Exp="40.96" /><Basis-term Coeff="-1.08930679683e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.111309" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.286881" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.289403" />
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            <Contraction Angular_momentum="d" nterms="1">
                <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" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.654717" />
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            <Contraction Angular_momentum="f" nterms="1">
                <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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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.848307" />
            </Contraction>
        </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="0.30969689115" Exp="0.16" /><Basis-term Coeff="0.469325373671" Exp="0.32" /><Basis-term Coeff="0.435919920444" Exp="0.64" /><Basis-term Coeff="-0.0403564297106" Exp="1.28" /><Basis-term Coeff="-0.31697368027" Exp="2.56" /><Basis-term Coeff="0.0535492893725" Exp="5.12" /><Basis-term Coeff="0.00398863196621" Exp="10.24" /><Basis-term Coeff="-0.00185029039319" Exp="20.48" /><Basis-term Coeff="0.000355250155212" Exp="40.96" /><Basis-term Coeff="-2.03399798155e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.152049" />
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                <Basis-term Coeff="1.000000" Exp="0.639110" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.801438" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.671380" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.399031320737" Exp="0.16" /><Basis-term Coeff="0.288482851407" Exp="0.32" /><Basis-term Coeff="0.345323838757" Exp="0.64" /><Basis-term Coeff="0.12474887992" Exp="1.28" /><Basis-term Coeff="-0.0631990020484" Exp="2.56" /><Basis-term Coeff="-0.0129400258443" Exp="5.12" /><Basis-term Coeff="0.00378858560451" Exp="10.24" /><Basis-term Coeff="-0.000417302055844" Exp="20.48" /><Basis-term Coeff="-1.22399714651e-05" Exp="40.96" /><Basis-term Coeff="-1.08930679683e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.103926" />
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                <Basis-term Coeff="1.000000" Exp="0.275582" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.667436" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.171614" />
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                <Basis-term Coeff="1.000000" Exp="0.237419" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.729517" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.924049" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.522182" />
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                <Basis-term Coeff="1.000000" Exp="0.335123" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.789116" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.609975" />
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.576133" />
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            <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="0.257664781022" Exp="0.18" /><Basis-term Coeff="0.476775326125" Exp="0.36" /><Basis-term Coeff="0.456301185944" Exp="0.72" /><Basis-term Coeff="0.0157716163222" Exp="1.44" /><Basis-term Coeff="-0.3434806361" Exp="2.88" /><Basis-term Coeff="0.0447532551342" Exp="5.76" /><Basis-term Coeff="0.00860962320465" Exp="11.52" /><Basis-term Coeff="-0.00279843091528" Exp="23.04" /><Basis-term Coeff="0.000496603432349" Exp="46.08" /><Basis-term Coeff="-2.48095100646e-05" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.147526" />
            </Contraction>
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                <Basis-term Coeff="0.268314586314" Exp="0.16" /><Basis-term Coeff="0.333559058704" Exp="0.32" /><Basis-term Coeff="0.346895419861" Exp="0.64" /><Basis-term Coeff="0.216136774089" Exp="1.28" /><Basis-term Coeff="-0.0461889043897" Exp="2.56" /><Basis-term Coeff="-0.0324510847869" Exp="5.12" /><Basis-term Coeff="0.00552166672067" Exp="10.24" /><Basis-term Coeff="-0.000267274027612" Exp="20.48" /><Basis-term Coeff="-6.10245966169e-05" Exp="40.96" /><Basis-term Coeff="-1.48512016851e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.211798" />
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                <Basis-term Coeff="1.000000" Exp="0.810888" />
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        </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="0.257664781022" Exp="0.18" /><Basis-term Coeff="0.476775326125" Exp="0.36" /><Basis-term Coeff="0.456301185944" Exp="0.72" /><Basis-term Coeff="0.0157716163222" Exp="1.44" /><Basis-term Coeff="-0.3434806361" Exp="2.88" /><Basis-term Coeff="0.0447532551342" Exp="5.76" /><Basis-term Coeff="0.00860962320465" Exp="11.52" /><Basis-term Coeff="-0.00279843091528" Exp="23.04" /><Basis-term Coeff="0.000496603432349" Exp="46.08" /><Basis-term Coeff="-2.48095100646e-05" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.228740" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.191630" />
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                <Basis-term Coeff="0.268314586314" Exp="0.16" /><Basis-term Coeff="0.333559058704" Exp="0.32" /><Basis-term Coeff="0.346895419861" Exp="0.64" /><Basis-term Coeff="0.216136774089" Exp="1.28" /><Basis-term Coeff="-0.0461889043897" Exp="2.56" /><Basis-term Coeff="-0.0324510847869" Exp="5.12" /><Basis-term Coeff="0.00552166672067" Exp="10.24" /><Basis-term Coeff="-0.000267274027612" Exp="20.48" /><Basis-term Coeff="-6.10245966169e-05" Exp="40.96" /><Basis-term Coeff="-1.48512016851e-06" Exp="81.92" /></Contraction>
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                <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" />
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                <Basis-term Coeff="1.000000" Exp="0.425779" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="1.370859" />
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                <Basis-term Coeff="1.000000" Exp="0.929931" />
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        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-20.884139</HF-Energy>
            <CCSD_T_Energy>-21.161250</CCSD_T_Energy>
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                <Basis-term Coeff="0.257664781022" Exp="0.18" /><Basis-term Coeff="0.476775326125" Exp="0.36" /><Basis-term Coeff="0.456301185944" Exp="0.72" /><Basis-term Coeff="0.0157716163222" Exp="1.44" /><Basis-term Coeff="-0.3434806361" Exp="2.88" /><Basis-term Coeff="0.0447532551342" Exp="5.76" /><Basis-term Coeff="0.00860962320465" Exp="11.52" /><Basis-term Coeff="-0.00279843091528" Exp="23.04" /><Basis-term Coeff="0.000496603432349" Exp="46.08" /><Basis-term Coeff="-2.48095100646e-05" Exp="92.16" /></Contraction>
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                <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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                <Basis-term Coeff="1.000000" Exp="1.020348" />
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                <Basis-term Coeff="1.000000" Exp="0.140701" />
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                <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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                <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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                <Basis-term Coeff="1.000000" Exp="1.900944" />
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                <Basis-term Coeff="1.000000" Exp="0.583628" />
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                <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 name="v5z">
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            <CCSD_T_Energy>-21.170192</CCSD_T_Energy>
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    <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>
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            <Local_component>
                <Coeff>1.00000000</Coeff>
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                <Exp>5.46842198</Exp>
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                <Coeff>33.69024309</Coeff>
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                <Exp>0.75016011</Exp>
                <Proj>1</Proj>
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        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>K(0) 4s1</Valence-Configuration>
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            <ae_energy>-0.14772430</ae_energy>
            <diff>0.00000385</diff>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 4p1</Valence-Configuration>
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            <ae_energy>-0.09558129</ae_energy>
            <diff>-0.00004486</diff>
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            <ae_excitation_energy_eV>1.4190</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 3d1</Valence-Configuration>
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            <ae_energy>-0.05809078</ae_energy>
            <diff>0.00030675</diff>
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            <ae_excitation_energy_eV>2.4392</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 5s1</Valence-Configuration>
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            <ae_energy>-0.06109370</ae_energy>
            <diff>-0.00001367</diff>
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            <ae_excitation_energy_eV>2.3575</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>K(0) 5p1</Valence-Configuration>
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            <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>
            <diff>-0.00088567</diff>
            <pp_excitation_energy_eV>3.4515</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.4757</ae_excitation_energy_eV>
            <diff_eV>-0.0242</diff_eV>
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            <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>
            <Valence-Configuration>Ca(0) 5s2</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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            <diff_eV>-0.0205</diff_eV>
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        <Fit-data>
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            <diff_eV>-0.0116</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ca(0) 4s1_4f1</Valence-Configuration>
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        <Fit-data>
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            <ae_excitation_energy_eV>3.7187</ae_excitation_energy_eV>
            <diff_eV>0.0103</diff_eV>
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        <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>
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            <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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            <ae_excitation_energy_eV>11.8923</ae_excitation_energy_eV>
            <diff_eV>0.0138</diff_eV>
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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>
            <Valence-Configuration>Sc(0) 4s0_3d3</Valence-Configuration>
            <pp_energy>-46.03836127</pp_energy>
            <ae_energy>-46.03856353</ae_energy>
            <diff>0.00020226</diff>
            <pp_excitation_energy_eV>5.6526</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.6470</ae_excitation_energy_eV>
            <diff_eV>0.0056</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sc(2+) 4s0_3d0_4f1</Valence-Configuration>
            <pp_energy>-45.00964752</pp_energy>
            <ae_energy>-45.00970802</ae_energy>
            <diff>0.00006050</diff>
            <pp_excitation_energy_eV>33.6471</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>33.6453</ae_excitation_energy_eV>
            <diff_eV>0.0017</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Sc(-) 4s2_3d2</Valence-Configuration>
            <pp_energy>-46.17201644</pp_energy>
            <ae_energy>-46.17160304</ae_energy>
            <diff>-0.00041340</diff>
            <pp_excitation_energy_eV>2.0154</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.0266</ae_excitation_energy_eV>
            <diff_eV>-0.0112</diff_eV>
        </Fit-data>
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                <Basis-term Coeff="-1.09461653024" Exp="0.16" /><Basis-term Coeff="3.340294422" Exp="0.32" /><Basis-term Coeff="-2.0458526827" Exp="0.64" /><Basis-term Coeff="-0.328426346314" Exp="1.28" /><Basis-term Coeff="-0.386085754202" Exp="2.56" /><Basis-term Coeff="0.688501852625" Exp="5.12" /><Basis-term Coeff="-0.181461337352" Exp="10.24" /><Basis-term Coeff="0.0204591122236" Exp="20.48" /><Basis-term Coeff="-0.00502536863115" Exp="40.96" /><Basis-term Coeff="0.000628638053364" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.714890921164" Exp="0.16" /><Basis-term Coeff="0.366394141423" Exp="0.32" /><Basis-term Coeff="-3.81389129732" Exp="0.64" /><Basis-term Coeff="3.76707280151" Exp="1.28" /><Basis-term Coeff="-0.305813637868" Exp="2.56" /><Basis-term Coeff="-0.596146576672" Exp="5.12" /><Basis-term Coeff="0.0461449545283" Exp="10.24" /><Basis-term Coeff="0.041584344035" Exp="20.48" /><Basis-term Coeff="-0.00585663258639" Exp="40.96" /><Basis-term Coeff="0.000637412672182" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.61582244822" Exp="0.16" /><Basis-term Coeff="7.76215940536" Exp="0.32" /><Basis-term Coeff="-9.06942316275" Exp="0.64" /><Basis-term Coeff="4.42970540965" Exp="1.28" /><Basis-term Coeff="-0.144278011834" Exp="2.56" /><Basis-term Coeff="0.342738608708" Exp="5.12" /><Basis-term Coeff="-0.850264694954" Exp="10.24" /><Basis-term Coeff="0.343317283335" Exp="20.48" /><Basis-term Coeff="-0.035642656871" Exp="40.96" /><Basis-term Coeff="0.0034645459573" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="3.29257308219" Exp="0.16" /><Basis-term Coeff="-7.31900132092" Exp="0.32" /><Basis-term Coeff="10.0614290549" Exp="0.64" /><Basis-term Coeff="-8.94425502303" Exp="1.28" /><Basis-term Coeff="2.71351892002" Exp="2.56" /><Basis-term Coeff="3.97121646431" Exp="5.12" /><Basis-term Coeff="-4.07709249574" Exp="10.24" /><Basis-term Coeff="1.34473517552" Exp="20.48" /><Basis-term Coeff="-0.121492018261" Exp="40.96" /><Basis-term Coeff="0.0109910807286" Exp="81.92" /></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="0.0324149914988" Exp="0.16" /><Basis-term Coeff="0.178800464488" Exp="0.32" /><Basis-term Coeff="0.394655032565" Exp="0.64" /><Basis-term Coeff="0.390720322549" Exp="1.28" /><Basis-term Coeff="0.184202576152" Exp="2.56" /><Basis-term Coeff="-0.11312191793" Exp="5.12" /><Basis-term Coeff="0.0048935334881" Exp="10.24" /><Basis-term Coeff="0.000196937912901" Exp="20.48" /><Basis-term Coeff="-3.47667892036e-05" Exp="40.96" /><Basis-term Coeff="2.90023115894e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.103854116449" Exp="0.16" /><Basis-term Coeff="0.321569233964" Exp="0.32" /><Basis-term Coeff="-0.0542792975139" Exp="0.64" /><Basis-term Coeff="-0.415095828822" Exp="1.28" /><Basis-term Coeff="-0.235327704155" Exp="2.56" /><Basis-term Coeff="0.115949950536" Exp="5.12" /><Basis-term Coeff="-0.00630394577809" Exp="10.24" /><Basis-term Coeff="-0.00017405776851" Exp="20.48" /><Basis-term Coeff="3.60878614821e-05" Exp="40.96" /><Basis-term Coeff="-3.15819957001e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="0.288806876872" Exp="0.16" /><Basis-term Coeff="0.546563227444" Exp="0.32" /><Basis-term Coeff="0.867485705448" Exp="0.64" /><Basis-term Coeff="-0.805148324578" Exp="1.28" /><Basis-term Coeff="-0.588073542138" Exp="2.56" /><Basis-term Coeff="0.242134151881" Exp="5.12" /><Basis-term Coeff="-0.0147888924924" Exp="10.24" /><Basis-term Coeff="0.00129152079276" Exp="20.48" /><Basis-term Coeff="-0.000201559868379" Exp="40.96" /><Basis-term Coeff="1.73398165328e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-1.15948081361" Exp="0.16" /><Basis-term Coeff="-1.27685278478" Exp="0.32" /><Basis-term Coeff="1.46374493608" Exp="0.64" /><Basis-term Coeff="1.07784642669" Exp="1.28" /><Basis-term Coeff="-1.97826795226" Exp="2.56" /><Basis-term Coeff="0.402360292433" Exp="5.12" /><Basis-term Coeff="0.00577357046414" Exp="10.24" /><Basis-term Coeff="-0.0021390374788" Exp="20.48" /><Basis-term Coeff="0.000275579487465" Exp="40.96" /><Basis-term Coeff="-2.0925484651e-05" Exp="81.92" /></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="5.15489102571" Exp="0.16" /><Basis-term Coeff="-6.85628246802" Exp="0.32" /><Basis-term Coeff="4.43245801774" Exp="0.64" /><Basis-term Coeff="0.194098161171" Exp="1.28" /><Basis-term Coeff="-3.57852288004" Exp="2.56" /><Basis-term Coeff="3.34470505717" Exp="5.12" /><Basis-term Coeff="-0.806350648821" Exp="10.24" /><Basis-term Coeff="0.0469270079762" Exp="20.48" /><Basis-term Coeff="-0.00576806400526" Exp="40.96" /><Basis-term Coeff="0.00045052418434" Exp="81.92" /></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="0.390728913048" Exp="0.16" /><Basis-term Coeff="0.169293969847" Exp="0.32" /><Basis-term Coeff="0.284171483328" Exp="0.64" /><Basis-term Coeff="0.215579206993" Exp="1.28" /><Basis-term Coeff="0.176616267642" Exp="2.56" /><Basis-term Coeff="0.0580801901693" Exp="5.12" /><Basis-term Coeff="0.00249470181794" Exp="10.24" /><Basis-term Coeff="-0.000215672757581" Exp="20.48" /><Basis-term Coeff="2.00253652321e-05" Exp="40.96" /><Basis-term Coeff="-1.1107872525e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.623562857163" Exp="0.16" /><Basis-term Coeff="0.0888273679203" Exp="0.32" /><Basis-term Coeff="-0.158592333519" Exp="0.64" /><Basis-term Coeff="-0.346730424905" Exp="1.28" /><Basis-term Coeff="-0.306379117625" Exp="2.56" /><Basis-term Coeff="-0.0490051264516" Exp="5.12" /><Basis-term Coeff="-0.000917216025552" Exp="10.24" /><Basis-term Coeff="2.36676871212e-05" Exp="20.48" /><Basis-term Coeff="5.12833839296e-07" Exp="40.96" /><Basis-term Coeff="-1.06665029834e-07" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.899573411989" Exp="0.16" /><Basis-term Coeff="1.27335425596" Exp="0.32" /><Basis-term Coeff="0.034901901038" Exp="0.64" /><Basis-term Coeff="-0.048992887019" Exp="1.28" /><Basis-term Coeff="-0.588335563501" Exp="2.56" /><Basis-term Coeff="0.0119617461419" Exp="5.12" /><Basis-term Coeff="0.00256785755336" Exp="10.24" /><Basis-term Coeff="-0.000299510368174" Exp="20.48" /><Basis-term Coeff="3.12439536154e-05" Exp="40.96" /><Basis-term Coeff="-1.82764374073e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.089852826529" Exp="0.16" /><Basis-term Coeff="-0.948589861652" Exp="0.32" /><Basis-term Coeff="0.659069664318" Exp="0.64" /><Basis-term Coeff="1.0482330698" Exp="1.28" /><Basis-term Coeff="-1.12452686121" Exp="2.56" /><Basis-term Coeff="-0.123649764066" Exp="5.12" /><Basis-term Coeff="-0.00562683109648" Exp="10.24" /><Basis-term Coeff="0.000521005761949" Exp="20.48" /><Basis-term Coeff="-5.02539427458e-05" Exp="40.96" /><Basis-term Coeff="2.84334179241e-06" Exp="81.92" /></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" />
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            <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" />
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            <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="0.0218108474685" Exp="0.18" /><Basis-term Coeff="0.187403615078" Exp="0.36" /><Basis-term Coeff="0.5400882359" Exp="0.72" /><Basis-term Coeff="0.537493502746" Exp="1.44" /><Basis-term Coeff="-0.0582507032885" Exp="2.88" /><Basis-term Coeff="-0.512865869488" Exp="5.76" /><Basis-term Coeff="0.169207772098" Exp="11.52" /><Basis-term Coeff="-0.0206865701371" Exp="23.04" /><Basis-term Coeff="0.00241976863843" Exp="46.08" /><Basis-term Coeff="-0.000238078823397" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.40133097734" Exp="0.16" /><Basis-term Coeff="-2.74710319326" Exp="0.32" /><Basis-term Coeff="1.56325179487" Exp="0.64" /><Basis-term Coeff="-1.1781697222" Exp="1.28" /><Basis-term Coeff="0.440019022637" Exp="2.56" /><Basis-term Coeff="-0.0419465771732" Exp="5.12" /><Basis-term Coeff="0.0467092821808" Exp="10.24" /><Basis-term Coeff="-0.0267536241946" Exp="20.48" /><Basis-term Coeff="0.00652892781458" Exp="40.96" /><Basis-term Coeff="-0.000800977729577" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.26936630807" Exp="0.16" /><Basis-term Coeff="3.35818076705" Exp="0.32" /><Basis-term Coeff="-1.66336305961" Exp="0.64" /><Basis-term Coeff="-0.384414733902" Exp="1.28" /><Basis-term Coeff="-0.663861956106" Exp="2.56" /><Basis-term Coeff="0.739384630684" Exp="5.12" /><Basis-term Coeff="-0.1129263808" Exp="10.24" /><Basis-term Coeff="-0.00438062557228" Exp="20.48" /><Basis-term Coeff="-0.00202889659718" Exp="40.96" /><Basis-term Coeff="0.000326293223641" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.357606585932" Exp="0.16" /><Basis-term Coeff="1.55037681773" Exp="0.32" /><Basis-term Coeff="-4.80179131892" Exp="0.64" /><Basis-term Coeff="3.67252204563" Exp="1.28" /><Basis-term Coeff="-0.0304916749968" Exp="2.56" /><Basis-term Coeff="-0.413045868594" Exp="5.12" /><Basis-term Coeff="-0.168223830334" Exp="10.24" /><Basis-term Coeff="0.101654285718" Exp="20.48" /><Basis-term Coeff="-0.0110414551194" Exp="40.96" /><Basis-term Coeff="0.0011335426427" Exp="81.92" /></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">
                <Basis-term Coeff="1.00000" Exp="0.1000" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.268000223657" Exp="0.16" /><Basis-term Coeff="0.210418137753" Exp="0.32" /><Basis-term Coeff="0.277053162281" Exp="0.64" /><Basis-term Coeff="0.248536335277" Exp="1.28" /><Basis-term Coeff="0.208754597226" Exp="2.56" /><Basis-term Coeff="0.0971077769532" Exp="5.12" /><Basis-term Coeff="0.00781540977902" Exp="10.24" /><Basis-term Coeff="-0.000548886930402" Exp="20.48" /><Basis-term Coeff="4.76898889264e-05" Exp="40.96" /><Basis-term Coeff="-2.56935000299e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.606678925022" Exp="0.16" /><Basis-term Coeff="0.183693642611" Exp="0.32" /><Basis-term Coeff="-0.0795351088641" Exp="0.64" /><Basis-term Coeff="-0.278777560726" Exp="1.28" /><Basis-term Coeff="-0.339445447312" Exp="2.56" /><Basis-term Coeff="-0.098468392357" Exp="5.12" /><Basis-term Coeff="-0.00482737659867" Exp="10.24" /><Basis-term Coeff="0.000219994172395" Exp="20.48" /><Basis-term Coeff="-1.36659139862e-05" Exp="40.96" /><Basis-term Coeff="5.83212421411e-07" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
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            <Contraction Angular_momentum="d" nterms="1">
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            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.7339343429" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.4605906010" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
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            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
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            <CISD-Energy>-58.15439184</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0218108474685" Exp="0.18" /><Basis-term Coeff="0.187403615078" Exp="0.36" /><Basis-term Coeff="0.5400882359" Exp="0.72" /><Basis-term Coeff="0.537493502746" Exp="1.44" /><Basis-term Coeff="-0.0582507032885" Exp="2.88" /><Basis-term Coeff="-0.512865869488" Exp="5.76" /><Basis-term Coeff="0.169207772098" Exp="11.52" /><Basis-term Coeff="-0.0206865701371" Exp="23.04" /><Basis-term Coeff="0.00241976863843" Exp="46.08" /><Basis-term Coeff="-0.000238078823397" Exp="92.16" /></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="10">
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            <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="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="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">
                <Basis-term Coeff="1.00000" Exp="0.4129360318" />
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            <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" />
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            <Contraction Angular_momentum="g" nterms="1">
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            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.1187531948" />
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            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.5580847263" />
            </Contraction>
        </Basis-set>
        <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="0.0218108474685" Exp="0.18" /><Basis-term Coeff="0.187403615078" Exp="0.36" /><Basis-term Coeff="0.5400882359" Exp="0.72" /><Basis-term Coeff="0.537493502746" Exp="1.44" /><Basis-term Coeff="-0.0582507032885" Exp="2.88" /><Basis-term Coeff="-0.512865869488" Exp="5.76" /><Basis-term Coeff="0.169207772098" Exp="11.52" /><Basis-term Coeff="-0.0206865701371" Exp="23.04" /><Basis-term Coeff="0.00241976863843" Exp="46.08" /><Basis-term Coeff="-0.000238078823397" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.40133097734" Exp="0.16" /><Basis-term Coeff="-2.74710319326" Exp="0.32" /><Basis-term Coeff="1.56325179487" Exp="0.64" /><Basis-term Coeff="-1.1781697222" Exp="1.28" /><Basis-term Coeff="0.440019022637" Exp="2.56" /><Basis-term Coeff="-0.0419465771732" Exp="5.12" /><Basis-term Coeff="0.0467092821808" Exp="10.24" /><Basis-term Coeff="-0.0267536241946" Exp="20.48" /><Basis-term Coeff="0.00652892781458" Exp="40.96" /><Basis-term Coeff="-0.000800977729577" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.26936630807" Exp="0.16" /><Basis-term Coeff="3.35818076705" Exp="0.32" /><Basis-term Coeff="-1.66336305961" Exp="0.64" /><Basis-term Coeff="-0.384414733902" Exp="1.28" /><Basis-term Coeff="-0.663861956106" Exp="2.56" /><Basis-term Coeff="0.739384630684" Exp="5.12" /><Basis-term Coeff="-0.1129263808" Exp="10.24" /><Basis-term Coeff="-0.00438062557228" Exp="20.48" /><Basis-term Coeff="-0.00202889659718" Exp="40.96" /><Basis-term Coeff="0.000326293223641" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
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            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.84305120508" Exp="0.16" /><Basis-term Coeff="7.66956241468" Exp="0.32" /><Basis-term Coeff="-8.0969363775" Exp="0.64" /><Basis-term Coeff="3.50742425992" Exp="1.28" /><Basis-term Coeff="-0.411176667385" Exp="2.56" /><Basis-term Coeff="1.22067429106" Exp="5.12" /><Basis-term Coeff="-1.31459509982" Exp="10.24" /><Basis-term Coeff="0.417207251933" Exp="20.48" /><Basis-term Coeff="-0.0274847109683" Exp="40.96" /><Basis-term Coeff="0.00232445511446" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.92438275814" Exp="0.16" /><Basis-term Coeff="-6.55957540111" Exp="0.32" /><Basis-term Coeff="8.58271160089" Exp="0.64" /><Basis-term Coeff="-6.28417519667" Exp="1.28" /><Basis-term Coeff="-0.544983302897" Exp="2.56" /><Basis-term Coeff="6.12912872516" Exp="5.12" /><Basis-term Coeff="-4.5620041642" Exp="10.24" /><Basis-term Coeff="1.22739905937" Exp="20.48" /><Basis-term Coeff="-0.0559521502129" Exp="40.96" /><Basis-term Coeff="0.00354248648635" Exp="81.92" /></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="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="0.268000223657" Exp="0.16" /><Basis-term Coeff="0.210418137753" Exp="0.32" /><Basis-term Coeff="0.277053162281" Exp="0.64" /><Basis-term Coeff="0.248536335277" Exp="1.28" /><Basis-term Coeff="0.208754597226" Exp="2.56" /><Basis-term Coeff="0.0971077769532" Exp="5.12" /><Basis-term Coeff="0.00781540977902" Exp="10.24" /><Basis-term Coeff="-0.000548886930402" Exp="20.48" /><Basis-term Coeff="4.76898889264e-05" Exp="40.96" /><Basis-term Coeff="-2.56935000299e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.606678925022" Exp="0.16" /><Basis-term Coeff="0.183693642611" Exp="0.32" /><Basis-term Coeff="-0.0795351088641" Exp="0.64" /><Basis-term Coeff="-0.278777560726" Exp="1.28" /><Basis-term Coeff="-0.339445447312" Exp="2.56" /><Basis-term Coeff="-0.098468392357" Exp="5.12" /><Basis-term Coeff="-0.00482737659867" Exp="10.24" /><Basis-term Coeff="0.000219994172395" Exp="20.48" /><Basis-term Coeff="-1.36659139862e-05" Exp="40.96" /><Basis-term Coeff="5.83212421411e-07" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.914686572486" Exp="0.18" /><Basis-term Coeff="1.15610234374" Exp="0.36" /><Basis-term Coeff="0.15666674488" Exp="0.72" /><Basis-term Coeff="-0.0362524268732" Exp="1.44" /><Basis-term Coeff="-0.601004341925" Exp="2.88" /><Basis-term Coeff="-0.0264401280892" Exp="5.76" /><Basis-term Coeff="0.000513591887788" Exp="11.52" /><Basis-term Coeff="-0.000104751750423" Exp="23.04" /><Basis-term Coeff="1.24032613871e-05" Exp="46.08" /><Basis-term Coeff="-7.61827745799e-07" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.00865757715259" Exp="0.16" /><Basis-term Coeff="-0.528868468199" Exp="0.32" /><Basis-term Coeff="-0.245492308789" Exp="0.64" /><Basis-term Coeff="1.66539752085" Exp="1.28" /><Basis-term Coeff="-0.985854055055" Exp="2.56" /><Basis-term Coeff="-0.327186187974" Exp="5.12" /><Basis-term Coeff="-0.0207253181792" Exp="10.24" /><Basis-term Coeff="0.00124602818165" Exp="20.48" /><Basis-term Coeff="-9.8725620404e-05" Exp="40.96" /><Basis-term Coeff="5.05146760538e-06" Exp="81.92" /></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="0.032586983852" Exp="0.18" /><Basis-term Coeff="0.0892454646857" Exp="0.36" /><Basis-term Coeff="0.564342224827" Exp="0.72" /><Basis-term Coeff="0.490678284449" Exp="1.44" /><Basis-term Coeff="0.152421590538" Exp="2.88" /><Basis-term Coeff="-0.584165707801" Exp="5.76" /><Basis-term Coeff="0.135462968863" Exp="11.52" /><Basis-term Coeff="-0.00439795372672" Exp="23.04" /><Basis-term Coeff="-0.000768822842033" Exp="46.08" /><Basis-term Coeff="0.000109064407965" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.34104411475" Exp="0.16" /><Basis-term Coeff="-2.55646470679" Exp="0.32" /><Basis-term Coeff="1.46366385513" Exp="0.64" /><Basis-term Coeff="-1.12958590786" Exp="1.28" /><Basis-term Coeff="0.367162233059" Exp="2.56" /><Basis-term Coeff="-0.0315301031613" Exp="5.12" /><Basis-term Coeff="0.0618702857385" Exp="10.24" /><Basis-term Coeff="-0.0313405909085" Exp="20.48" /><Basis-term Coeff="0.00710199688463" Exp="40.96" /><Basis-term Coeff="-0.000853802554431" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.43280805894" Exp="0.16" /><Basis-term Coeff="3.27356612771" Exp="0.32" /><Basis-term Coeff="-1.24701389696" Exp="0.64" /><Basis-term Coeff="-0.370152250347" Exp="1.28" /><Basis-term Coeff="-0.954287312561" Exp="2.56" /><Basis-term Coeff="0.753179040312" Exp="5.12" /><Basis-term Coeff="-0.0389660781768" Exp="10.24" /><Basis-term Coeff="-0.0216896084003" Exp="20.48" /><Basis-term Coeff="-0.00124143968242" Exp="40.96" /><Basis-term Coeff="0.000247510124196" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.179071858426" Exp="0.16" /><Basis-term Coeff="2.67507119665" Exp="0.32" /><Basis-term Coeff="-5.21297414731" Exp="0.64" /><Basis-term Coeff="2.89958312719" Exp="1.28" /><Basis-term Coeff="0.669693423783" Exp="2.56" /><Basis-term Coeff="-0.472774390842" Exp="5.12" /><Basis-term Coeff="-0.228237065846" Exp="10.24" /><Basis-term Coeff="0.0981105325893" Exp="20.48" /><Basis-term Coeff="-0.00463452686426" Exp="40.96" /><Basis-term Coeff="0.000437744462883" Exp="81.92" /></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="0.193783475345" Exp="0.16" /><Basis-term Coeff="0.216270383972" Exp="0.32" /><Basis-term Coeff="0.265581211289" Exp="0.64" /><Basis-term Coeff="0.268208359645" Exp="1.28" /><Basis-term Coeff="0.230036897437" Exp="2.56" /><Basis-term Coeff="0.133707043288" Exp="5.12" /><Basis-term Coeff="0.0187605045055" Exp="10.24" /><Basis-term Coeff="-0.00100618381893" Exp="20.48" /><Basis-term Coeff="8.18004028249e-05" Exp="40.96" /><Basis-term Coeff="-4.28931647594e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.549501862183" Exp="0.16" /><Basis-term Coeff="0.269341075593" Exp="0.32" /><Basis-term Coeff="-0.00737133601075" Exp="0.64" /><Basis-term Coeff="-0.220200384515" Exp="1.28" /><Basis-term Coeff="-0.354412741321" Exp="2.56" /><Basis-term Coeff="-0.153205253151" Exp="5.12" /><Basis-term Coeff="-0.0151161793159" Exp="10.24" /><Basis-term Coeff="0.000613500849702" Exp="20.48" /><Basis-term Coeff="-4.12952767047e-05" Exp="40.96" /><Basis-term Coeff="1.92930880876e-06" Exp="81.92" /></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="0.032586983852" Exp="0.18" /><Basis-term Coeff="0.0892454646857" Exp="0.36" /><Basis-term Coeff="0.564342224827" Exp="0.72" /><Basis-term Coeff="0.490678284449" Exp="1.44" /><Basis-term Coeff="0.152421590538" Exp="2.88" /><Basis-term Coeff="-0.584165707801" Exp="5.76" /><Basis-term Coeff="0.135462968863" Exp="11.52" /><Basis-term Coeff="-0.00439795372672" Exp="23.04" /><Basis-term Coeff="-0.000768822842033" Exp="46.08" /><Basis-term Coeff="0.000109064407965" Exp="92.16" /></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="-0.179071858426" Exp="0.16" /><Basis-term Coeff="2.67507119665" Exp="0.32" /><Basis-term Coeff="-5.21297414731" Exp="0.64" /><Basis-term Coeff="2.89958312719" Exp="1.28" /><Basis-term Coeff="0.669693423783" Exp="2.56" /><Basis-term Coeff="-0.472774390842" Exp="5.12" /><Basis-term Coeff="-0.228237065846" Exp="10.24" /><Basis-term Coeff="0.0981105325893" Exp="20.48" /><Basis-term Coeff="-0.00463452686426" Exp="40.96" /><Basis-term Coeff="0.000437744462883" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.97211034608" Exp="0.18" /><Basis-term Coeff="7.74798725332" Exp="0.36" /><Basis-term Coeff="-7.90286267469" Exp="0.72" /><Basis-term Coeff="3.092761538" Exp="1.44" /><Basis-term Coeff="-0.063553064517" Exp="2.88" /><Basis-term Coeff="1.07560317325" Exp="5.76" /><Basis-term Coeff="-1.25400269675" Exp="11.52" /><Basis-term Coeff="0.402056257461" Exp="23.04" /><Basis-term Coeff="-0.0294088445349" Exp="46.08" /><Basis-term Coeff="0.00264500703141" Exp="92.16" /></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="0.193783475345" Exp="0.16" /><Basis-term Coeff="0.216270383972" Exp="0.32" /><Basis-term Coeff="0.265581211289" Exp="0.64" /><Basis-term Coeff="0.268208359645" Exp="1.28" /><Basis-term Coeff="0.230036897437" Exp="2.56" /><Basis-term Coeff="0.133707043288" Exp="5.12" /><Basis-term Coeff="0.0187605045055" Exp="10.24" /><Basis-term Coeff="-0.00100618381893" Exp="20.48" /><Basis-term Coeff="8.18004028249e-05" Exp="40.96" /><Basis-term Coeff="-4.28931647594e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.549501862183" Exp="0.16" /><Basis-term Coeff="0.269341075593" Exp="0.32" /><Basis-term Coeff="-0.00737133601075" Exp="0.64" /><Basis-term Coeff="-0.220200384515" Exp="1.28" /><Basis-term Coeff="-0.354412741321" Exp="2.56" /><Basis-term Coeff="-0.153205253151" Exp="5.12" /><Basis-term Coeff="-0.0151161793159" Exp="10.24" /><Basis-term Coeff="0.000613500849702" Exp="20.48" /><Basis-term Coeff="-4.12952767047e-05" Exp="40.96" /><Basis-term Coeff="1.92930880876e-06" Exp="81.92" /></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="2.27921478474" Exp="0.16" /><Basis-term Coeff="-2.38862681375" Exp="0.32" /><Basis-term Coeff="1.38342320015" Exp="0.64" /><Basis-term Coeff="-1.08511391195" Exp="1.28" /><Basis-term Coeff="0.308430265334" Exp="2.56" /><Basis-term Coeff="-0.0386335488289" Exp="5.12" /><Basis-term Coeff="0.0857640440505" Exp="10.24" /><Basis-term Coeff="-0.0379247460061" Exp="20.48" /><Basis-term Coeff="0.00796979429478" Exp="40.96" /><Basis-term Coeff="-0.000932348684235" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.49340835639" Exp="0.16" /><Basis-term Coeff="3.08421803343" Exp="0.32" /><Basis-term Coeff="-0.897766578411" Exp="0.64" /><Basis-term Coeff="-0.290485306718" Exp="1.28" /><Basis-term Coeff="-1.15164489001" Exp="2.56" /><Basis-term Coeff="0.660765477199" Exp="5.12" /><Basis-term Coeff="0.0688778793806" Exp="10.24" /><Basis-term Coeff="-0.0395714232935" Exp="20.48" /><Basis-term Coeff="-0.00191956169116" Exp="40.96" /><Basis-term Coeff="0.000300829964849" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.527823803971" Exp="0.16" /><Basis-term Coeff="3.37262179585" Exp="0.32" /><Basis-term Coeff="-5.32544488012" Exp="0.64" /><Basis-term Coeff="2.30614931995" Exp="1.28" /><Basis-term Coeff="0.950152967991" Exp="2.56" /><Basis-term Coeff="-0.274559323542" Exp="5.12" /><Basis-term Coeff="-0.352457217348" Exp="10.24" /><Basis-term Coeff="0.0926938821135" Exp="20.48" /><Basis-term Coeff="0.00616389367627" Exp="40.96" /><Basis-term Coeff="-0.000588219098128" Exp="81.92" /></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="0.127940421372" Exp="0.16" /><Basis-term Coeff="0.230939051249" Exp="0.32" /><Basis-term Coeff="0.232678313276" Exp="0.64" /><Basis-term Coeff="0.296646795342" Exp="1.28" /><Basis-term Coeff="0.228017890322" Exp="2.56" /><Basis-term Coeff="0.177084783925" Exp="5.12" /><Basis-term Coeff="0.0371329975661" Exp="10.24" /><Basis-term Coeff="-0.00126099088541" Exp="20.48" /><Basis-term Coeff="9.460293282e-05" Exp="40.96" /><Basis-term Coeff="-4.81601085678e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.509938581841" Exp="0.16" /><Basis-term Coeff="0.261041152799" Exp="0.32" /><Basis-term Coeff="0.148309775256" Exp="0.64" /><Basis-term Coeff="-0.204776548907" Exp="1.28" /><Basis-term Coeff="-0.33066997269" Exp="2.56" /><Basis-term Coeff="-0.227729097611" Exp="5.12" /><Basis-term Coeff="-0.03554159638" Exp="10.24" /><Basis-term Coeff="0.000951316380257" Exp="20.48" /><Basis-term Coeff="-6.11796412386e-05" Exp="40.96" /><Basis-term Coeff="2.84558765267e-06" Exp="81.92" /></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="2.27921478474" Exp="0.16" /><Basis-term Coeff="-2.38862681375" Exp="0.32" /><Basis-term Coeff="1.38342320015" Exp="0.64" /><Basis-term Coeff="-1.08511391195" Exp="1.28" /><Basis-term Coeff="0.308430265334" Exp="2.56" /><Basis-term Coeff="-0.0386335488289" Exp="5.12" /><Basis-term Coeff="0.0857640440505" Exp="10.24" /><Basis-term Coeff="-0.0379247460061" Exp="20.48" /><Basis-term Coeff="0.00796979429478" Exp="40.96" /><Basis-term Coeff="-0.000932348684235" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.49340835639" Exp="0.16" /><Basis-term Coeff="3.08421803343" Exp="0.32" /><Basis-term Coeff="-0.897766578411" Exp="0.64" /><Basis-term Coeff="-0.290485306718" Exp="1.28" /><Basis-term Coeff="-1.15164489001" Exp="2.56" /><Basis-term Coeff="0.660765477199" Exp="5.12" /><Basis-term Coeff="0.0688778793806" Exp="10.24" /><Basis-term Coeff="-0.0395714232935" Exp="20.48" /><Basis-term Coeff="-0.00191956169116" Exp="40.96" /><Basis-term Coeff="0.000300829964849" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.527823803971" Exp="0.16" /><Basis-term Coeff="3.37262179585" Exp="0.32" /><Basis-term Coeff="-5.32544488012" Exp="0.64" /><Basis-term Coeff="2.30614931995" Exp="1.28" /><Basis-term Coeff="0.950152967991" Exp="2.56" /><Basis-term Coeff="-0.274559323542" Exp="5.12" /><Basis-term Coeff="-0.352457217348" Exp="10.24" /><Basis-term Coeff="0.0926938821135" Exp="20.48" /><Basis-term Coeff="0.00616389367627" Exp="40.96" /><Basis-term Coeff="-0.000588219098128" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-3.32531330074" Exp="0.18" /><Basis-term Coeff="8.01417105203" Exp="0.36" /><Basis-term Coeff="-7.47329366174" Exp="0.72" /><Basis-term Coeff="2.62385097701" Exp="1.44" /><Basis-term Coeff="-0.382373920443" Exp="2.88" /><Basis-term Coeff="1.64951487237" Exp="5.76" /><Basis-term Coeff="-1.39366230178" Exp="11.52" /><Basis-term Coeff="0.319252615259" Exp="23.04" /><Basis-term Coeff="0.0146216993133" Exp="46.08" /><Basis-term Coeff="-0.00202490374921" Exp="92.16" /></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="0.127940421372" Exp="0.16" /><Basis-term Coeff="0.230939051249" Exp="0.32" /><Basis-term Coeff="0.232678313276" Exp="0.64" /><Basis-term Coeff="0.296646795342" Exp="1.28" /><Basis-term Coeff="0.228017890322" Exp="2.56" /><Basis-term Coeff="0.177084783925" Exp="5.12" /><Basis-term Coeff="0.0371329975661" Exp="10.24" /><Basis-term Coeff="-0.00126099088541" Exp="20.48" /><Basis-term Coeff="9.460293282e-05" Exp="40.96" /><Basis-term Coeff="-4.81601085678e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.509938581841" Exp="0.16" /><Basis-term Coeff="0.261041152799" Exp="0.32" /><Basis-term Coeff="0.148309775256" Exp="0.64" /><Basis-term Coeff="-0.204776548907" Exp="1.28" /><Basis-term Coeff="-0.33066997269" Exp="2.56" /><Basis-term Coeff="-0.227729097611" Exp="5.12" /><Basis-term Coeff="-0.03554159638" Exp="10.24" /><Basis-term Coeff="0.000951316380257" Exp="20.48" /><Basis-term Coeff="-6.11796412386e-05" Exp="40.96" /><Basis-term Coeff="2.84558765267e-06" Exp="81.92" /></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="2.24552681001" Exp="0.16" /><Basis-term Coeff="-2.35444484747" Exp="0.32" /><Basis-term Coeff="1.42229208651" Exp="0.64" /><Basis-term Coeff="-1.07543788796" Exp="1.28" /><Basis-term Coeff="0.285663050541" Exp="2.56" /><Basis-term Coeff="-0.0656415366105" Exp="5.12" /><Basis-term Coeff="0.109101793649" Exp="10.24" /><Basis-term Coeff="-0.0429550885471" Exp="20.48" /><Basis-term Coeff="0.00844736107663" Exp="40.96" /><Basis-term Coeff="-0.000968874664815" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.38917774519" Exp="0.16" /><Basis-term Coeff="2.39979040993" Exp="0.32" /><Basis-term Coeff="-0.029026338353" Exp="0.64" /><Basis-term Coeff="-0.265950999816" Exp="1.28" /><Basis-term Coeff="-1.58692219178" Exp="2.56" /><Basis-term Coeff="0.644891608256" Exp="5.12" /><Basis-term Coeff="0.199658327175" Exp="10.24" /><Basis-term Coeff="-0.0612470307544" Exp="20.48" /><Basis-term Coeff="-0.00388212619671" Exp="40.96" /><Basis-term Coeff="0.000399315637392" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.49665460181" Exp="0.16" /><Basis-term Coeff="4.99333002531" Exp="0.32" /><Basis-term Coeff="-5.36092867399" Exp="0.64" /><Basis-term Coeff="0.935693871701" Exp="1.28" /><Basis-term Coeff="1.59139144583" Exp="2.56" /><Basis-term Coeff="-0.0685596904108" Exp="5.12" /><Basis-term Coeff="-0.469150395648" Exp="10.24" /><Basis-term Coeff="0.0490058660173" Exp="20.48" /><Basis-term Coeff="0.033177108383" Exp="40.96" /><Basis-term Coeff="-0.00293128013542" Exp="81.92" /></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="0.148454515556" Exp="0.16" /><Basis-term Coeff="0.205393813347" Exp="0.32" /><Basis-term Coeff="0.226682626875" Exp="0.64" /><Basis-term Coeff="0.285107039987" Exp="1.28" /><Basis-term Coeff="0.23282134967" Exp="2.56" /><Basis-term Coeff="0.19716143569" Exp="5.12" /><Basis-term Coeff="0.0534287808544" Exp="10.24" /><Basis-term Coeff="-0.000937397520855" Exp="20.48" /><Basis-term Coeff="6.40346556522e-05" Exp="40.96" /><Basis-term Coeff="-3.14402226474e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.485625373349" Exp="0.16" /><Basis-term Coeff="0.229083053833" Exp="0.32" /><Basis-term Coeff="0.222223105061" Exp="0.64" /><Basis-term Coeff="-0.185121504987" Exp="1.28" /><Basis-term Coeff="-0.317396572647" Exp="2.56" /><Basis-term Coeff="-0.272751737505" Exp="5.12" /><Basis-term Coeff="-0.0578098873998" Exp="10.24" /><Basis-term Coeff="0.00079245212667" Exp="20.48" /><Basis-term Coeff="-4.54661736887e-05" Exp="40.96" /><Basis-term Coeff="2.00614587981e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.915293272787" Exp="0.16" /><Basis-term Coeff="0.448021417944" Exp="0.32" /><Basis-term Coeff="0.293487388397" Exp="0.64" /><Basis-term Coeff="0.556941064154" Exp="1.28" /><Basis-term Coeff="-0.333504406458" Exp="2.56" /><Basis-term Coeff="-0.444351048117" Exp="5.12" /><Basis-term Coeff="-0.0532501783197" Exp="10.24" /><Basis-term Coeff="-0.000161837996324" Exp="20.48" /><Basis-term Coeff="5.6129989421e-05" Exp="40.96" /><Basis-term Coeff="-3.95817456889e-06" Exp="81.92" /></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="2.24552681001" Exp="0.16" /><Basis-term Coeff="-2.35444484747" Exp="0.32" /><Basis-term Coeff="1.42229208651" Exp="0.64" /><Basis-term Coeff="-1.07543788796" Exp="1.28" /><Basis-term Coeff="0.285663050541" Exp="2.56" /><Basis-term Coeff="-0.0656415366105" Exp="5.12" /><Basis-term Coeff="0.109101793649" Exp="10.24" /><Basis-term Coeff="-0.0429550885471" Exp="20.48" /><Basis-term Coeff="0.00844736107663" Exp="40.96" /><Basis-term Coeff="-0.000968874664815" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.38917774519" Exp="0.16" /><Basis-term Coeff="2.39979040993" Exp="0.32" /><Basis-term Coeff="-0.029026338353" Exp="0.64" /><Basis-term Coeff="-0.265950999816" Exp="1.28" /><Basis-term Coeff="-1.58692219178" Exp="2.56" /><Basis-term Coeff="0.644891608256" Exp="5.12" /><Basis-term Coeff="0.199658327175" Exp="10.24" /><Basis-term Coeff="-0.0612470307544" Exp="20.48" /><Basis-term Coeff="-0.00388212619671" Exp="40.96" /><Basis-term Coeff="0.000399315637392" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.49665460181" Exp="0.16" /><Basis-term Coeff="4.99333002531" Exp="0.32" /><Basis-term Coeff="-5.36092867399" Exp="0.64" /><Basis-term Coeff="0.935693871701" Exp="1.28" /><Basis-term Coeff="1.59139144583" Exp="2.56" /><Basis-term Coeff="-0.0685596904108" Exp="5.12" /><Basis-term Coeff="-0.469150395648" Exp="10.24" /><Basis-term Coeff="0.0490058660173" Exp="20.48" /><Basis-term Coeff="0.033177108383" Exp="40.96" /><Basis-term Coeff="-0.00293128013542" Exp="81.92" /></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="0.148454515556" Exp="0.16" /><Basis-term Coeff="0.205393813347" Exp="0.32" /><Basis-term Coeff="0.226682626875" Exp="0.64" /><Basis-term Coeff="0.285107039987" Exp="1.28" /><Basis-term Coeff="0.23282134967" Exp="2.56" /><Basis-term Coeff="0.19716143569" Exp="5.12" /><Basis-term Coeff="0.0534287808544" Exp="10.24" /><Basis-term Coeff="-0.000937397520855" Exp="20.48" /><Basis-term Coeff="6.40346556522e-05" Exp="40.96" /><Basis-term Coeff="-3.14402226474e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.485625373349" Exp="0.16" /><Basis-term Coeff="0.229083053833" Exp="0.32" /><Basis-term Coeff="0.222223105061" Exp="0.64" /><Basis-term Coeff="-0.185121504987" Exp="1.28" /><Basis-term Coeff="-0.317396572647" Exp="2.56" /><Basis-term Coeff="-0.272751737505" Exp="5.12" /><Basis-term Coeff="-0.0578098873998" Exp="10.24" /><Basis-term Coeff="0.00079245212667" Exp="20.48" /><Basis-term Coeff="-4.54661736887e-05" Exp="40.96" /><Basis-term Coeff="2.00614587981e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.915293272787" Exp="0.16" /><Basis-term Coeff="0.448021417944" Exp="0.32" /><Basis-term Coeff="0.293487388397" Exp="0.64" /><Basis-term Coeff="0.556941064154" Exp="1.28" /><Basis-term Coeff="-0.333504406458" Exp="2.56" /><Basis-term Coeff="-0.444351048117" Exp="5.12" /><Basis-term Coeff="-0.0532501783197" Exp="10.24" /><Basis-term Coeff="-0.000161837996324" Exp="20.48" /><Basis-term Coeff="5.6129989421e-05" Exp="40.96" /><Basis-term Coeff="-3.95817456889e-06" Exp="81.92" /></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="2.16765137638" Exp="0.16" /><Basis-term Coeff="-2.13360193718" Exp="0.32" /><Basis-term Coeff="1.3015025406" Exp="0.64" /><Basis-term Coeff="-1.02633407508" Exp="1.28" /><Basis-term Coeff="0.240013296974" Exp="2.56" /><Basis-term Coeff="-0.0809459230757" Exp="5.12" /><Basis-term Coeff="0.126597352897" Exp="10.24" /><Basis-term Coeff="-0.0435410928106" Exp="20.48" /><Basis-term Coeff="0.00772733498548" Exp="40.96" /><Basis-term Coeff="-0.000879352589209" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.4970353899" Exp="0.16" /><Basis-term Coeff="2.83567847064" Exp="0.32" /><Basis-term Coeff="-0.770473034268" Exp="0.64" /><Basis-term Coeff="0.211840429673" Exp="1.28" /><Basis-term Coeff="-1.42705697177" Exp="2.56" /><Basis-term Coeff="0.436724625853" Exp="5.12" /><Basis-term Coeff="0.201717221235" Exp="10.24" /><Basis-term Coeff="-0.0377001964138" Exp="20.48" /><Basis-term Coeff="-0.00820878891798" Exp="40.96" /><Basis-term Coeff="0.000760413740363" Exp="81.92" /></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">
                <Basis-term Coeff="0.117546533038" Exp="0.16" /><Basis-term Coeff="0.152640259908" Exp="0.32" /><Basis-term Coeff="0.24053376177" Exp="0.64" /><Basis-term Coeff="0.280751883985" Exp="1.28" /><Basis-term Coeff="0.253679049454" Exp="2.56" /><Basis-term Coeff="0.223158381394" Exp="5.12" /><Basis-term Coeff="0.0786058070476" Exp="10.24" /><Basis-term Coeff="0.000242165647392" Exp="20.48" /><Basis-term Coeff="-2.26718254055e-05" Exp="40.96" /><Basis-term Coeff="1.25305660542e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.467775845648" Exp="0.16" /><Basis-term Coeff="0.241256025206" Exp="0.32" /><Basis-term Coeff="0.270353869447" Exp="0.64" /><Basis-term Coeff="-0.129058701735" Exp="1.28" /><Basis-term Coeff="-0.277771762297" Exp="2.56" /><Basis-term Coeff="-0.290157107613" Exp="5.12" /><Basis-term Coeff="-0.0824333922041" Exp="10.24" /><Basis-term Coeff="-0.000347191707269" Exp="20.48" /><Basis-term Coeff="3.27481459758e-05" Exp="40.96" /><Basis-term Coeff="-1.81793629043e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.678326789485" Exp="0.16" /><Basis-term Coeff="0.0341173039202" Exp="0.32" /><Basis-term Coeff="0.525860124263" Exp="0.64" /><Basis-term Coeff="0.435241324315" Exp="1.28" /><Basis-term Coeff="-0.174848278264" Exp="2.56" /><Basis-term Coeff="-0.484633430838" Exp="5.12" /><Basis-term Coeff="-0.0927986883641" Exp="10.24" /><Basis-term Coeff="-0.000855023410104" Exp="20.48" /><Basis-term Coeff="8.44193721781e-05" Exp="40.96" /><Basis-term Coeff="-4.79923111156e-06" Exp="81.92" /></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="2.16765137638" Exp="0.16" /><Basis-term Coeff="-2.13360193718" Exp="0.32" /><Basis-term Coeff="1.3015025406" Exp="0.64" /><Basis-term Coeff="-1.02633407508" Exp="1.28" /><Basis-term Coeff="0.240013296974" Exp="2.56" /><Basis-term Coeff="-0.0809459230757" Exp="5.12" /><Basis-term Coeff="0.126597352897" Exp="10.24" /><Basis-term Coeff="-0.0435410928106" Exp="20.48" /><Basis-term Coeff="0.00772733498548" Exp="40.96" /><Basis-term Coeff="-0.000879352589209" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.4970353899" Exp="0.16" /><Basis-term Coeff="2.83567847064" Exp="0.32" /><Basis-term Coeff="-0.770473034268" Exp="0.64" /><Basis-term Coeff="0.211840429673" Exp="1.28" /><Basis-term Coeff="-1.42705697177" Exp="2.56" /><Basis-term Coeff="0.436724625853" Exp="5.12" /><Basis-term Coeff="0.201717221235" Exp="10.24" /><Basis-term Coeff="-0.0377001964138" Exp="20.48" /><Basis-term Coeff="-0.00820878891798" Exp="40.96" /><Basis-term Coeff="0.000760413740363" Exp="81.92" /></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="2.92605612803" Exp="0.16" /><Basis-term Coeff="-4.08154586796" Exp="0.32" /><Basis-term Coeff="0.971730513054" Exp="0.64" /><Basis-term Coeff="5.13848267061" Exp="1.28" /><Basis-term Coeff="-9.45999726482" Exp="2.56" /><Basis-term Coeff="7.28484660013" Exp="5.12" /><Basis-term Coeff="-1.04855614279" Exp="10.24" /><Basis-term Coeff="-1.21534927397" Exp="20.48" /><Basis-term Coeff="0.558487144305" Exp="40.96" /><Basis-term Coeff="-0.0471787361337" Exp="81.92" /></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="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" />
            </Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.117546533038" Exp="0.16" /><Basis-term Coeff="0.152640259908" Exp="0.32" /><Basis-term Coeff="0.24053376177" Exp="0.64" /><Basis-term Coeff="0.280751883985" Exp="1.28" /><Basis-term Coeff="0.253679049454" Exp="2.56" /><Basis-term Coeff="0.223158381394" Exp="5.12" /><Basis-term Coeff="0.0786058070476" Exp="10.24" /><Basis-term Coeff="0.000242165647392" Exp="20.48" /><Basis-term Coeff="-2.26718254055e-05" Exp="40.96" /><Basis-term Coeff="1.25305660542e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.467775845648" Exp="0.16" /><Basis-term Coeff="0.241256025206" Exp="0.32" /><Basis-term Coeff="0.270353869447" Exp="0.64" /><Basis-term Coeff="-0.129058701735" Exp="1.28" /><Basis-term Coeff="-0.277771762297" Exp="2.56" /><Basis-term Coeff="-0.290157107613" Exp="5.12" /><Basis-term Coeff="-0.0824333922041" Exp="10.24" /><Basis-term Coeff="-0.000347191707269" Exp="20.48" /><Basis-term Coeff="3.27481459758e-05" Exp="40.96" /><Basis-term Coeff="-1.81793629043e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.678326789485" Exp="0.16" /><Basis-term Coeff="0.0341173039202" Exp="0.32" /><Basis-term Coeff="0.525860124263" Exp="0.64" /><Basis-term Coeff="0.435241324315" Exp="1.28" /><Basis-term Coeff="-0.174848278264" Exp="2.56" /><Basis-term Coeff="-0.484633430838" Exp="5.12" /><Basis-term Coeff="-0.0927986883641" Exp="10.24" /><Basis-term Coeff="-0.000855023410104" Exp="20.48" /><Basis-term Coeff="8.44193721781e-05" Exp="40.96" /><Basis-term Coeff="-4.79923111156e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.30872193593" Exp="0.16" /><Basis-term Coeff="0.63309734065" Exp="0.32" /><Basis-term Coeff="-1.59443440998" Exp="0.64" /><Basis-term Coeff="1.25876187751" Exp="1.28" /><Basis-term Coeff="0.534809391189" Exp="2.56" /><Basis-term Coeff="-0.763291716668" Exp="5.12" /><Basis-term Coeff="-0.211948278321" Exp="10.24" /><Basis-term Coeff="-0.00251910962824" Exp="20.48" /><Basis-term Coeff="0.000265663509412" Exp="40.96" /><Basis-term Coeff="-1.5592386739e-05" Exp="81.92" /></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="0.8170197010" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.4134697914" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="6.1410565376" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.9260334969" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.9511661530" />
            </Contraction>
            <Contraction Angular_momentum="h" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.3449177742" />
            </Contraction>
        </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>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0398733181788" Exp="0.16" /><Basis-term Coeff="-0.0713331922768" Exp="0.32" /><Basis-term Coeff="0.360016059857" Exp="0.64" /><Basis-term Coeff="0.419842057747" Exp="1.28" /><Basis-term Coeff="0.590643874813" Exp="2.56" /><Basis-term Coeff="-0.222378567877" Exp="5.12" /><Basis-term Coeff="-0.306861548152" Exp="10.24" /><Basis-term Coeff="0.101945907079" Exp="20.48" /><Basis-term Coeff="-0.0136166427889" Exp="40.96" /><Basis-term Coeff="0.00122762100082" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.11504587269" Exp="0.16" /><Basis-term Coeff="-2.03098508403" Exp="0.32" /><Basis-term Coeff="1.2770931739" Exp="0.64" /><Basis-term Coeff="-1.00355641715" Exp="1.28" /><Basis-term Coeff="0.22230279558" Exp="2.56" /><Basis-term Coeff="-0.109453283779" Exp="5.12" /><Basis-term Coeff="0.138566320533" Exp="10.24" /><Basis-term Coeff="-0.0407910889446" Exp="20.48" /><Basis-term Coeff="0.00650453993352" Exp="40.96" /><Basis-term Coeff="-0.000748789175401" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.49384505605" Exp="0.16" /><Basis-term Coeff="2.75039228523" Exp="0.32" /><Basis-term Coeff="-0.79505402002" Exp="0.64" /><Basis-term Coeff="0.44664035073" Exp="1.28" /><Basis-term Coeff="-1.46171595678" Exp="2.56" /><Basis-term Coeff="0.295938807171" Exp="5.12" /><Basis-term Coeff="0.226955513125" Exp="10.24" /><Basis-term Coeff="-0.0134123585476" Exp="20.48" /><Basis-term Coeff="-0.0156404280698" Exp="40.96" /><Basis-term Coeff="0.0013116052133" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.374436865402" Exp="0.16" /><Basis-term Coeff="2.48857711194" Exp="0.32" /><Basis-term Coeff="-3.01391291892" Exp="0.64" /><Basis-term Coeff="-0.352521167404" Exp="1.28" /><Basis-term Coeff="1.88154564237" Exp="2.56" /><Basis-term Coeff="0.0737559644257" Exp="5.12" /><Basis-term Coeff="-0.459876817649" Exp="10.24" /><Basis-term Coeff="0.00379943500255" Exp="20.48" /><Basis-term Coeff="0.0345059118383" Exp="40.96" /><Basis-term Coeff="-0.00229694351688" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="3.14758061449" Exp="0.16" /><Basis-term Coeff="-4.05644748748" Exp="0.32" /><Basis-term Coeff="0.257567839302" Exp="0.64" /><Basis-term Coeff="5.95203986831" Exp="1.28" /><Basis-term Coeff="-9.11157497392" Exp="2.56" /><Basis-term Coeff="5.55375353468" Exp="5.12" /><Basis-term Coeff="0.605456581101" Exp="10.24" /><Basis-term Coeff="-1.83970038157" Exp="20.48" /><Basis-term Coeff="0.646818338101" Exp="40.96" /><Basis-term Coeff="-0.0497690491899" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0190" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.017617" Exp="16.310172" /><Basis-term Coeff="-0.067242" Exp="12.545701" /><Basis-term Coeff="0.253781" Exp="4.409154" /><Basis-term Coeff="0.411786" Exp="2.1726" /><Basis-term Coeff="0.341583" Exp="1.075832" /><Basis-term Coeff="0.127173" Exp="0.516678" /><Basis-term Coeff="0.01132" Exp="0.205354" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.013146" Exp="16.310172" /><Basis-term Coeff="0.059393" Exp="12.545701" /><Basis-term Coeff="-0.315138" Exp="4.409154" /><Basis-term Coeff="-0.308179" Exp="2.1726" /><Basis-term Coeff="0.062335" Exp="1.075832" /><Basis-term Coeff="0.340591" Exp="0.516678" /><Basis-term Coeff="0.413074" Exp="0.205354" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.018811" Exp="16.310172" /><Basis-term Coeff="-0.108632" Exp="12.545701" /><Basis-term Coeff="0.71676" Exp="4.409154" /><Basis-term Coeff="0.369047" Exp="2.1726" /><Basis-term Coeff="-0.842825" Exp="1.075832" /><Basis-term Coeff="-0.484736" Exp="0.516678" /><Basis-term Coeff="0.342593" Exp="0.205354" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.104869" Exp="16.310172" /><Basis-term Coeff="-0.044141" Exp="12.545701" /><Basis-term Coeff="-1.507678" Exp="4.409154" /><Basis-term Coeff="1.329327" Exp="2.1726" /><Basis-term Coeff="0.865088" Exp="1.075832" /><Basis-term Coeff="-1.274437" Exp="0.516678" /><Basis-term Coeff="-0.48683" Exp="0.205354" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.800761" Exp="16.310172" /><Basis-term Coeff="1.207028" Exp="12.545701" /><Basis-term Coeff="1.360752" Exp="4.409154" /><Basis-term Coeff="-3.724264" Exp="2.1726" /><Basis-term Coeff="3.262418" Exp="1.075832" /><Basis-term Coeff="-0.58192" Exp="0.516678" /><Basis-term Coeff="-1.520883" Exp="0.205354" /></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="0.12124113252" Exp="0.18" /><Basis-term Coeff="0.147517718427" Exp="0.36" /><Basis-term Coeff="0.241639553469" Exp="0.72" /><Basis-term Coeff="0.278318028299" Exp="1.44" /><Basis-term Coeff="0.255241276874" Exp="2.88" /><Basis-term Coeff="0.224544329536" Exp="5.76" /><Basis-term Coeff="0.0803029852631" Exp="11.52" /><Basis-term Coeff="0.000271913975069" Exp="23.04" /><Basis-term Coeff="-2.51485790726e-05" Exp="46.08" /><Basis-term Coeff="1.38663406149e-06" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.448513902218" Exp="0.18" /><Basis-term Coeff="0.24336733852" Exp="0.36" /><Basis-term Coeff="0.282910676547" Exp="0.72" /><Basis-term Coeff="-0.114836258872" Exp="1.44" /><Basis-term Coeff="-0.280911479694" Exp="2.88" /><Basis-term Coeff="-0.300133583755" Exp="5.76" /><Basis-term Coeff="-0.0893874322174" Exp="11.52" /><Basis-term Coeff="-0.000397903714406" Exp="23.04" /><Basis-term Coeff="3.72791973235e-05" Exp="46.08" /><Basis-term Coeff="-2.06838315386e-06" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.697815249688" Exp="0.18" /><Basis-term Coeff="0.0489118792724" Exp="0.36" /><Basis-term Coeff="0.501564489005" Exp="0.72" /><Basis-term Coeff="0.441344006073" Exp="1.44" /><Basis-term Coeff="-0.162831150401" Exp="2.88" /><Basis-term Coeff="-0.471033914211" Exp="5.76" /><Basis-term Coeff="-0.098314902395" Exp="11.52" /><Basis-term Coeff="-0.000882199611366" Exp="23.04" /><Basis-term Coeff="8.67193285548e-05" Exp="46.08" /><Basis-term Coeff="-4.92637534853e-06" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.0990382386868" Exp="0.16" /><Basis-term Coeff="0.137768861818" Exp="0.32" /><Basis-term Coeff="-1.12036774757" Exp="0.64" /><Basis-term Coeff="0.636104218723" Exp="1.28" /><Basis-term Coeff="0.959707535298" Exp="2.56" /><Basis-term Coeff="-0.743244609311" Exp="5.12" /><Basis-term Coeff="-0.297955190986" Exp="10.24" /><Basis-term Coeff="-0.0112486588773" Exp="20.48" /><Basis-term Coeff="0.000761300218105" Exp="40.96" /><Basis-term Coeff="-3.83869146744e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0650" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.3238637447" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.7943959236" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="3.9122595787" />
            </Contraction>
        </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="0.0398733181788" Exp="0.16" /><Basis-term Coeff="-0.0713331922768" Exp="0.32" /><Basis-term Coeff="0.360016059857" Exp="0.64" /><Basis-term Coeff="0.419842057747" Exp="1.28" /><Basis-term Coeff="0.590643874813" Exp="2.56" /><Basis-term Coeff="-0.222378567877" Exp="5.12" /><Basis-term Coeff="-0.306861548152" Exp="10.24" /><Basis-term Coeff="0.101945907079" Exp="20.48" /><Basis-term Coeff="-0.0136166427889" Exp="40.96" /><Basis-term Coeff="0.00122762100082" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.11504587269" Exp="0.16" /><Basis-term Coeff="-2.03098508403" Exp="0.32" /><Basis-term Coeff="1.2770931739" Exp="0.64" /><Basis-term Coeff="-1.00355641715" Exp="1.28" /><Basis-term Coeff="0.22230279558" Exp="2.56" /><Basis-term Coeff="-0.109453283779" Exp="5.12" /><Basis-term Coeff="0.138566320533" Exp="10.24" /><Basis-term Coeff="-0.0407910889446" Exp="20.48" /><Basis-term Coeff="0.00650453993352" Exp="40.96" /><Basis-term Coeff="-0.000748789175401" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.49384505605" Exp="0.16" /><Basis-term Coeff="2.75039228523" Exp="0.32" /><Basis-term Coeff="-0.79505402002" Exp="0.64" /><Basis-term Coeff="0.44664035073" Exp="1.28" /><Basis-term Coeff="-1.46171595678" Exp="2.56" /><Basis-term Coeff="0.295938807171" Exp="5.12" /><Basis-term Coeff="0.226955513125" Exp="10.24" /><Basis-term Coeff="-0.0134123585476" Exp="20.48" /><Basis-term Coeff="-0.0156404280698" Exp="40.96" /><Basis-term Coeff="0.0013116052133" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.374436865402" Exp="0.16" /><Basis-term Coeff="2.48857711194" Exp="0.32" /><Basis-term Coeff="-3.01391291892" Exp="0.64" /><Basis-term Coeff="-0.352521167404" Exp="1.28" /><Basis-term Coeff="1.88154564237" Exp="2.56" /><Basis-term Coeff="0.0737559644257" Exp="5.12" /><Basis-term Coeff="-0.459876817649" Exp="10.24" /><Basis-term Coeff="0.00379943500255" Exp="20.48" /><Basis-term Coeff="0.0345059118383" Exp="40.96" /><Basis-term Coeff="-0.00229694351688" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="3.14758061449" Exp="0.16" /><Basis-term Coeff="-4.05644748748" Exp="0.32" /><Basis-term Coeff="0.257567839302" Exp="0.64" /><Basis-term Coeff="5.95203986831" Exp="1.28" /><Basis-term Coeff="-9.11157497392" Exp="2.56" /><Basis-term Coeff="5.55375353468" Exp="5.12" /><Basis-term Coeff="0.605456581101" Exp="10.24" /><Basis-term Coeff="-1.83970038157" Exp="20.48" /><Basis-term Coeff="0.646818338101" Exp="40.96" /><Basis-term Coeff="-0.0497690491899" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0190" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.017617" Exp="16.310172" /><Basis-term Coeff="-0.067242" Exp="12.545701" /><Basis-term Coeff="0.253781" Exp="4.409154" /><Basis-term Coeff="0.411786" Exp="2.1726" /><Basis-term Coeff="0.341583" Exp="1.075832" /><Basis-term Coeff="0.127173" Exp="0.516678" /><Basis-term Coeff="0.01132" Exp="0.205354" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.013146" Exp="16.310172" /><Basis-term Coeff="0.059393" Exp="12.545701" /><Basis-term Coeff="-0.315138" Exp="4.409154" /><Basis-term Coeff="-0.308179" Exp="2.1726" /><Basis-term Coeff="0.062335" Exp="1.075832" /><Basis-term Coeff="0.340591" Exp="0.516678" /><Basis-term Coeff="0.413074" Exp="0.205354" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.018811" Exp="16.310172" /><Basis-term Coeff="-0.108632" Exp="12.545701" /><Basis-term Coeff="0.71676" Exp="4.409154" /><Basis-term Coeff="0.369047" Exp="2.1726" /><Basis-term Coeff="-0.842825" Exp="1.075832" /><Basis-term Coeff="-0.484736" Exp="0.516678" /><Basis-term Coeff="0.342593" Exp="0.205354" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.104869" Exp="16.310172" /><Basis-term Coeff="-0.044141" Exp="12.545701" /><Basis-term Coeff="-1.507678" Exp="4.409154" /><Basis-term Coeff="1.329327" Exp="2.1726" /><Basis-term Coeff="0.865088" Exp="1.075832" /><Basis-term Coeff="-1.274437" Exp="0.516678" /><Basis-term Coeff="-0.48683" Exp="0.205354" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.800761" Exp="16.310172" /><Basis-term Coeff="1.207028" Exp="12.545701" /><Basis-term Coeff="1.360752" Exp="4.409154" /><Basis-term Coeff="-3.724264" Exp="2.1726" /><Basis-term Coeff="3.262418" Exp="1.075832" /><Basis-term Coeff="-0.58192" Exp="0.516678" /><Basis-term Coeff="-1.520883" Exp="0.205354" /></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="0.12124113252" Exp="0.18" /><Basis-term Coeff="0.147517718427" Exp="0.36" /><Basis-term Coeff="0.241639553469" Exp="0.72" /><Basis-term Coeff="0.278318028299" Exp="1.44" /><Basis-term Coeff="0.255241276874" Exp="2.88" /><Basis-term Coeff="0.224544329536" Exp="5.76" /><Basis-term Coeff="0.0803029852631" Exp="11.52" /><Basis-term Coeff="0.000271913975069" Exp="23.04" /><Basis-term Coeff="-2.51485790726e-05" Exp="46.08" /><Basis-term Coeff="1.38663406149e-06" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.448513902218" Exp="0.18" /><Basis-term Coeff="0.24336733852" Exp="0.36" /><Basis-term Coeff="0.282910676547" Exp="0.72" /><Basis-term Coeff="-0.114836258872" Exp="1.44" /><Basis-term Coeff="-0.280911479694" Exp="2.88" /><Basis-term Coeff="-0.300133583755" Exp="5.76" /><Basis-term Coeff="-0.0893874322174" Exp="11.52" /><Basis-term Coeff="-0.000397903714406" Exp="23.04" /><Basis-term Coeff="3.72791973235e-05" Exp="46.08" /><Basis-term Coeff="-2.06838315386e-06" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="-0.697815249688" Exp="0.18" /><Basis-term Coeff="0.0489118792724" Exp="0.36" /><Basis-term Coeff="0.501564489005" Exp="0.72" /><Basis-term Coeff="0.441344006073" Exp="1.44" /><Basis-term Coeff="-0.162831150401" Exp="2.88" /><Basis-term Coeff="-0.471033914211" Exp="5.76" /><Basis-term Coeff="-0.098314902395" Exp="11.52" /><Basis-term Coeff="-0.000882199611366" Exp="23.04" /><Basis-term Coeff="8.67193285548e-05" Exp="46.08" /><Basis-term Coeff="-4.92637534853e-06" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.0990382386868" Exp="0.16" /><Basis-term Coeff="0.137768861818" Exp="0.32" /><Basis-term Coeff="-1.12036774757" Exp="0.64" /><Basis-term Coeff="0.636104218723" Exp="1.28" /><Basis-term Coeff="0.959707535298" Exp="2.56" /><Basis-term Coeff="-0.743244609311" Exp="5.12" /><Basis-term Coeff="-0.297955190986" Exp="10.24" /><Basis-term Coeff="-0.0112486588773" Exp="20.48" /><Basis-term Coeff="0.000761300218105" Exp="40.96" /><Basis-term Coeff="-3.83869146744e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0650" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.7469562292" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="6.5444154739" />
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            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="2.4031186104" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.8157361746" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="5.2699427605" />
            </Contraction>
            <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>
            <ae_excitation_energy_eV>1316.4802</ae_excitation_energy_eV>
            <diff_eV>0.0126</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(1+) 4s1_3d8</Valence-Configuration>
            <pp_energy>-168.94196738</pp_energy>
            <ae_energy>-168.94099847</ae_energy>
            <diff>-0.00096891</diff>
            <pp_excitation_energy_eV>7.3289</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.3429</ae_excitation_energy_eV>
            <diff_eV>-0.0140</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(2+) 4s0_3d8</Valence-Configuration>
            <pp_energy>-168.35867312</pp_energy>
            <ae_energy>-168.35694994</ae_energy>
            <diff>-0.00172318</diff>
            <pp_excitation_energy_eV>23.2022</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>23.2367</ae_excitation_energy_eV>
            <diff_eV>-0.0345</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(3+) 4s0_3d7</Valence-Configuration>
            <pp_energy>-167.08853675</pp_energy>
            <ae_energy>-167.08898866</ae_energy>
            <diff>0.00045191</diff>
            <pp_excitation_energy_eV>57.7665</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>57.7419</ae_excitation_energy_eV>
            <diff_eV>0.0246</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(1+) 4s0_3d9</Valence-Configuration>
            <pp_energy>-168.96723602</pp_energy>
            <ae_energy>-168.96737778</ae_energy>
            <diff>0.00014176</diff>
            <pp_excitation_energy_eV>6.6413</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6251</ae_excitation_energy_eV>
            <diff_eV>0.0162</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(-) 4s2_3d9</Valence-Configuration>
            <pp_energy>-169.20227344</pp_energy>
            <ae_energy>-169.20315243</ae_energy>
            <diff>0.00087899</diff>
            <pp_excitation_energy_eV>0.2452</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.2089</ae_excitation_energy_eV>
            <diff_eV>0.0363</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(1+) 4s1_3d7</Valence-Configuration>
            <pp_energy>-168.08861997</pp_energy>
            <ae_energy>-168.08918083</ae_energy>
            <diff>0.00056086</diff>
            <pp_excitation_energy_eV>30.5512</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>30.5235</ae_excitation_energy_eV>
            <diff_eV>0.0276</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(2+) 4s0_3d7_4f1</Valence-Configuration>
            <pp_energy>-167.37079630</pp_energy>
            <ae_energy>-167.37131248</ae_energy>
            <diff>0.00051618</diff>
            <pp_excitation_energy_eV>50.0854</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>50.0590</ae_excitation_energy_eV>
            <diff_eV>0.0264</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(0) 4s1_3d9</Valence-Configuration>
            <pp_energy>-169.20124328</pp_energy>
            <ae_energy>-169.20202277</ae_energy>
            <diff>0.00077949</diff>
            <pp_excitation_energy_eV>0.2732</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.2397</ae_excitation_energy_eV>
            <diff_eV>0.0336</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
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            <Contraction Angular_momentum="s" nterms="1">
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            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
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        <Basis-set name="vqz">
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            <CISD-Energy>-170.01998887</CISD-Energy>
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    </Pseudopotential>
    <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>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>19.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>6.25149628</Exp>
            </Local_component>
            <Local_component>
                <Coeff>118.77842940</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>6.72725326</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-105.89982403</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>6.61024592</Exp>
            </Local_component>
            <Non-local_component>
                <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="0.0057014697933" Exp="0.16" /><Basis-term Coeff="0.00921992664484" Exp="0.32" /><Basis-term Coeff="0.151154867191" Exp="0.64" /><Basis-term Coeff="0.519452583532" Exp="1.28" /><Basis-term Coeff="0.509683719312" Exp="2.56" /><Basis-term Coeff="0.0210279717481" Exp="5.12" /><Basis-term Coeff="-0.363220988364" Exp="10.24" /><Basis-term Coeff="0.0652473028981" Exp="20.48" /><Basis-term Coeff="-0.00235799096301" Exp="40.96" /><Basis-term Coeff="4.93388866262e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.01581855551" Exp="0.16" /><Basis-term Coeff="-1.84663665352" Exp="0.32" /><Basis-term Coeff="1.22263271407" Exp="0.64" /><Basis-term Coeff="-0.937054196397" Exp="1.28" /><Basis-term Coeff="0.177613456672" Exp="2.56" /><Basis-term Coeff="-0.144074819322" Exp="5.12" /><Basis-term Coeff="0.135992182534" Exp="10.24" /><Basis-term Coeff="-0.02560093536" Exp="20.48" /><Basis-term Coeff="0.00264167078477" Exp="40.96" /><Basis-term Coeff="-0.000386800124996" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.49290105831" Exp="0.16" /><Basis-term Coeff="2.73809263613" Exp="0.32" /><Basis-term Coeff="-1.04567700314" Exp="0.64" /><Basis-term Coeff="0.888256541083" Exp="1.28" /><Basis-term Coeff="-1.4744434555" Exp="2.56" /><Basis-term Coeff="0.162832442017" Exp="5.12" /><Basis-term Coeff="0.129297865246" Exp="10.24" /><Basis-term Coeff="0.0760545826961" Exp="20.48" /><Basis-term Coeff="-0.0343048113245" Exp="40.96" /><Basis-term Coeff="0.00240273558417" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.299502523423" Exp="0.16" /><Basis-term Coeff="2.07403902659" Exp="0.32" /><Basis-term Coeff="-2.03496845511" Exp="0.64" /><Basis-term Coeff="-1.28016470924" Exp="1.28" /><Basis-term Coeff="1.90953074236" Exp="2.56" /><Basis-term Coeff="0.336209112913" Exp="5.12" /><Basis-term Coeff="-0.297449038377" Exp="10.24" /><Basis-term Coeff="-0.168261273821" Exp="20.48" /><Basis-term Coeff="0.0714429394766" Exp="40.96" /><Basis-term Coeff="-0.00367923548152" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.00000" Exp="0.0200" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.003652" Exp="18.594006" /><Basis-term Coeff="-0.037076" Exp="14.303011" /><Basis-term Coeff="0.21712" Exp="5.63142" /><Basis-term Coeff="0.440973" Exp="2.683011" /><Basis-term Coeff="0.358723" Exp="1.258573" /><Basis-term Coeff="0.114846" Exp="0.574084" /><Basis-term Coeff="0.007316" Exp="0.20923" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.005212" Exp="18.594006" /><Basis-term Coeff="0.04711" Exp="14.303011" /><Basis-term Coeff="-0.332863" Exp="5.63142" /><Basis-term Coeff="-0.357365" Exp="2.683011" /><Basis-term Coeff="0.140341" Exp="1.258573" /><Basis-term Coeff="0.398939" Exp="0.574084" /><Basis-term Coeff="0.415033" Exp="0.20923" /></Contraction>
            <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="1">
                <Basis-term Coeff="1.00000" Exp="0.1050" />
            </Contraction>
            <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>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.124836796042" Exp="0.16" /><Basis-term Coeff="0.507394173279" Exp="0.32" /><Basis-term Coeff="0.165389513859" Exp="0.64" /><Basis-term Coeff="0.224407303631" Exp="1.28" /><Basis-term Coeff="-0.272938307738" Exp="2.56" /><Basis-term Coeff="-0.300962363511" Exp="5.12" /><Basis-term Coeff="-0.228885409557" Exp="10.24" /><Basis-term Coeff="-0.0372072423648" Exp="20.48" /><Basis-term Coeff="0.00124594639325" Exp="40.96" /><Basis-term Coeff="-5.20324593093e-05" Exp="81.92" /></Contraction>
            <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="1">
                <Basis-term Coeff="1.00000" Exp="0.8000" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="1.6923298836" />
            </Contraction>
            <Contraction Angular_momentum="f" nterms="1">
                <Basis-term Coeff="1.00000" Exp="6.0615463257" />
            </Contraction>
            <Contraction Angular_momentum="g" nterms="1">
                <Basis-term Coeff="1.00000" Exp="4.6638321877" />
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <SA-MCSCF-Energy>-196.22383927</SA-MCSCF-Energy>
            <CISD-Energy>-197.10717057</CISD-Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.0057014697933" Exp="0.16" /><Basis-term Coeff="0.00921992664484" Exp="0.32" /><Basis-term Coeff="0.151154867191" Exp="0.64" /><Basis-term Coeff="0.519452583532" Exp="1.28" /><Basis-term Coeff="0.509683719312" Exp="2.56" /><Basis-term Coeff="0.0210279717481" Exp="5.12" /><Basis-term Coeff="-0.363220988364" Exp="10.24" /><Basis-term Coeff="0.0652473028981" Exp="20.48" /><Basis-term Coeff="-0.00235799096301" Exp="40.96" /><Basis-term Coeff="4.93388866262e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="2.01581855551" Exp="0.16" /><Basis-term Coeff="-1.84663665352" Exp="0.32" /><Basis-term Coeff="1.22263271407" Exp="0.64" /><Basis-term Coeff="-0.937054196397" Exp="1.28" /><Basis-term Coeff="0.177613456672" Exp="2.56" /><Basis-term Coeff="-0.144074819322" Exp="5.12" /><Basis-term Coeff="0.135992182534" Exp="10.24" /><Basis-term Coeff="-0.02560093536" Exp="20.48" /><Basis-term Coeff="0.00264167078477" Exp="40.96" /><Basis-term Coeff="-0.000386800124996" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.49290105831" Exp="0.16" /><Basis-term Coeff="2.73809263613" Exp="0.32" /><Basis-term Coeff="-1.04567700314" Exp="0.64" /><Basis-term Coeff="0.888256541083" Exp="1.28" /><Basis-term Coeff="-1.4744434555" Exp="2.56" /><Basis-term Coeff="0.162832442017" Exp="5.12" /><Basis-term Coeff="0.129297865246" Exp="10.24" /><Basis-term Coeff="0.0760545826961" Exp="20.48" /><Basis-term Coeff="-0.0343048113245" Exp="40.96" /><Basis-term Coeff="0.00240273558417" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.299502523423" Exp="0.16" /><Basis-term Coeff="2.07403902659" Exp="0.32" /><Basis-term Coeff="-2.03496845511" Exp="0.64" /><Basis-term Coeff="-1.28016470924" Exp="1.28" /><Basis-term Coeff="1.90953074236" Exp="2.56" /><Basis-term Coeff="0.336209112913" Exp="5.12" /><Basis-term Coeff="-0.297449038377" Exp="10.24" /><Basis-term Coeff="-0.168261273821" Exp="20.48" /><Basis-term Coeff="0.0714429394766" Exp="40.96" /><Basis-term Coeff="-0.00367923548152" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-1.72566376489" Exp="0.16" /><Basis-term Coeff="1.08302844193" Exp="0.32" /><Basis-term Coeff="3.52545332792" Exp="0.64" /><Basis-term Coeff="-5.34713661671" Exp="1.28" /><Basis-term Coeff="1.88606249539" Exp="2.56" /><Basis-term Coeff="0.467060573049" Exp="5.12" /><Basis-term Coeff="0.8434681154" Exp="10.24" /><Basis-term Coeff="-1.02363353309" Exp="20.48" /><Basis-term Coeff="0.308454124985" Exp="40.96" /><Basis-term Coeff="-0.0171148475248" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
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            </Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="0.003652" Exp="18.594006" /><Basis-term Coeff="-0.037076" Exp="14.303011" /><Basis-term Coeff="0.21712" Exp="5.63142" /><Basis-term Coeff="0.440973" Exp="2.683011" /><Basis-term Coeff="0.358723" Exp="1.258573" /><Basis-term Coeff="0.114846" Exp="0.574084" /><Basis-term Coeff="0.007316" Exp="0.20923" /></Contraction>
            <Contraction Angular_momentum="p" nterms="7">
                <Basis-term Coeff="-0.005212" Exp="18.594006" /><Basis-term Coeff="0.04711" Exp="14.303011" /><Basis-term Coeff="-0.332863" Exp="5.63142" /><Basis-term Coeff="-0.357365" Exp="2.683011" /><Basis-term Coeff="0.140341" Exp="1.258573" /><Basis-term Coeff="0.398939" Exp="0.574084" /><Basis-term Coeff="0.415033" Exp="0.20923" /></Contraction>
            <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" />
            </Contraction>
            <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>
            <Contraction Angular_momentum="d" nterms="10">
                <Basis-term Coeff="0.124836796042" Exp="0.16" /><Basis-term Coeff="0.507394173279" Exp="0.32" /><Basis-term Coeff="0.165389513859" Exp="0.64" /><Basis-term Coeff="0.224407303631" Exp="1.28" /><Basis-term Coeff="-0.272938307738" Exp="2.56" /><Basis-term Coeff="-0.300962363511" Exp="5.12" /><Basis-term Coeff="-0.228885409557" Exp="10.24" /><Basis-term Coeff="-0.0372072423648" Exp="20.48" /><Basis-term Coeff="0.00124594639325" Exp="40.96" /><Basis-term Coeff="-5.20324593093e-05" Exp="81.92" /></Contraction>
            <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="0.91948391813" Exp="0.18" /><Basis-term Coeff="-0.696537290636" Exp="0.36" /><Basis-term Coeff="0.0571848579445" Exp="0.72" /><Basis-term Coeff="0.144744650181" Exp="1.44" /><Basis-term Coeff="1.22059686594" Exp="2.88" /><Basis-term Coeff="-0.574651423543" Exp="5.76" /><Basis-term Coeff="-0.413399158053" Exp="11.52" /><Basis-term Coeff="-0.0439638561185" Exp="23.04" /><Basis-term Coeff="0.00202095534992" Exp="46.08" /><Basis-term Coeff="-9.02207795861e-05" Exp="92.16" /></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" />
            </Contraction>
        </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="0.0117941626915" Exp="0.18" /><Basis-term Coeff="-0.017171592721" Exp="0.36" /><Basis-term Coeff="0.203928251691" Exp="0.72" /><Basis-term Coeff="0.481854063981" Exp="1.44" /><Basis-term Coeff="0.536620673578" Exp="2.88" /><Basis-term Coeff="-0.0142999671411" Exp="5.76" /><Basis-term Coeff="-0.358223625853" Exp="11.52" /><Basis-term Coeff="0.0784760899803" Exp="23.04" /><Basis-term Coeff="-0.00683809539826" Exp="46.08" /><Basis-term Coeff="0.000571443330819" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.79514567774" Exp="0.16" /><Basis-term Coeff="-1.33452917313" Exp="0.32" /><Basis-term Coeff="0.897205166229" Exp="0.64" /><Basis-term Coeff="-0.782817152295" Exp="1.28" /><Basis-term Coeff="0.0934664874684" Exp="2.56" /><Basis-term Coeff="-0.158537886558" Exp="5.12" /><Basis-term Coeff="0.148221618333" Exp="10.24" /><Basis-term Coeff="-0.0217392216233" Exp="20.48" /><Basis-term Coeff="0.00106051882593" Exp="40.96" /><Basis-term Coeff="-0.000163148868835" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.48023391993" Exp="0.16" /><Basis-term Coeff="-3.03146486145" Exp="0.32" /><Basis-term Coeff="1.59361067605" Exp="0.64" /><Basis-term Coeff="-1.13585849585" Exp="1.28" /><Basis-term Coeff="1.22714983192" Exp="2.56" /><Basis-term Coeff="0.0146451851395" Exp="5.12" /><Basis-term Coeff="-0.148493365975" Exp="10.24" /><Basis-term Coeff="-0.0738109835569" Exp="20.48" /><Basis-term Coeff="0.0339200584246" Exp="40.96" /><Basis-term Coeff="-0.0030780484437" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.0546346158804" Exp="0.16" /><Basis-term Coeff="1.98322972272" Exp="0.32" /><Basis-term Coeff="-2.29174194191" Exp="0.64" /><Basis-term Coeff="-0.888149737492" Exp="1.28" /><Basis-term Coeff="1.40747453005" Exp="2.56" /><Basis-term Coeff="0.74132016674" Exp="5.12" /><Basis-term Coeff="-0.371450440294" Exp="10.24" /><Basis-term Coeff="-0.208520377743" Exp="20.48" /><Basis-term Coeff="0.0910151817075" Exp="40.96" /><Basis-term Coeff="-0.00721680142199" Exp="81.92" /></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="0.0117941626915" Exp="0.18" /><Basis-term Coeff="-0.017171592721" Exp="0.36" /><Basis-term Coeff="0.203928251691" Exp="0.72" /><Basis-term Coeff="0.481854063981" Exp="1.44" /><Basis-term Coeff="0.536620673578" Exp="2.88" /><Basis-term Coeff="-0.0142999671411" Exp="5.76" /><Basis-term Coeff="-0.358223625853" Exp="11.52" /><Basis-term Coeff="0.0784760899803" Exp="23.04" /><Basis-term Coeff="-0.00683809539826" Exp="46.08" /><Basis-term Coeff="0.000571443330819" Exp="92.16" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.79514567774" Exp="0.16" /><Basis-term Coeff="-1.33452917313" Exp="0.32" /><Basis-term Coeff="0.897205166229" Exp="0.64" /><Basis-term Coeff="-0.782817152295" Exp="1.28" /><Basis-term Coeff="0.0934664874684" Exp="2.56" /><Basis-term Coeff="-0.158537886558" Exp="5.12" /><Basis-term Coeff="0.148221618333" Exp="10.24" /><Basis-term Coeff="-0.0217392216233" Exp="20.48" /><Basis-term Coeff="0.00106051882593" Exp="40.96" /><Basis-term Coeff="-0.000163148868835" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="1.48023391993" Exp="0.16" /><Basis-term Coeff="-3.03146486145" Exp="0.32" /><Basis-term Coeff="1.59361067605" Exp="0.64" /><Basis-term Coeff="-1.13585849585" Exp="1.28" /><Basis-term Coeff="1.22714983192" Exp="2.56" /><Basis-term Coeff="0.0146451851395" Exp="5.12" /><Basis-term Coeff="-0.148493365975" Exp="10.24" /><Basis-term Coeff="-0.0738109835569" Exp="20.48" /><Basis-term Coeff="0.0339200584246" Exp="40.96" /><Basis-term Coeff="-0.0030780484437" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-0.0546346158804" Exp="0.16" /><Basis-term Coeff="1.98322972272" Exp="0.32" /><Basis-term Coeff="-2.29174194191" Exp="0.64" /><Basis-term Coeff="-0.888149737492" Exp="1.28" /><Basis-term Coeff="1.40747453005" Exp="2.56" /><Basis-term Coeff="0.74132016674" Exp="5.12" /><Basis-term Coeff="-0.371450440294" Exp="10.24" /><Basis-term Coeff="-0.208520377743" Exp="20.48" /><Basis-term Coeff="0.0910151817075" Exp="40.96" /><Basis-term Coeff="-0.00721680142199" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="-2.28753293923" Exp="0.16" /><Basis-term Coeff="2.40417677314" Exp="0.32" /><Basis-term Coeff="1.57631422548" Exp="0.64" /><Basis-term Coeff="-3.06800962556" Exp="1.28" /><Basis-term Coeff="0.083009940936" Exp="2.56" /><Basis-term Coeff="1.14327802629" Exp="5.12" /><Basis-term Coeff="0.898154546321" Exp="10.24" /><Basis-term Coeff="-1.16534382615" Exp="20.48" /><Basis-term Coeff="0.37081485713" Exp="40.96" /><Basis-term Coeff="-0.029481589218" Exp="81.92" /></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>
            </Local_component>
            <Non-local_component>
                <Coeff>57.88512249</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.48772664</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>43.67871044</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.12489462</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>17.97137628</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.27124173</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s2_4p1</Valence-Configuration>
            <pp_energy>-1.97806102</pp_energy>
            <ae_energy>-1.97772319</ae_energy>
            <diff>-0.00033783</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>Ga(++) 4d1</Valence-Configuration>
            <pp_energy>-0.46345862</pp_energy>
            <ae_energy>-0.46419709</ae_energy>
            <diff>0.00073847</diff>
            <pp_excitation_energy_eV>41.2170</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>41.1877</ae_excitation_energy_eV>
            <diff_eV>0.0293</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4p3</Valence-Configuration>
            <pp_energy>-1.49278548</pp_energy>
            <ae_energy>-1.49360179</ae_energy>
            <diff>0.00081631</diff>
            <pp_excitation_energy_eV>13.2059</pp_excitation_energy_eV>
            <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>
            <pp_energy>-1.31152249</pp_energy>
            <ae_energy>-1.31060095</ae_energy>
            <diff>-0.00092154</diff>
            <pp_excitation_energy_eV>18.1386</pp_excitation_energy_eV>
            <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>
            <ae_energy>-1.38355035</ae_energy>
            <diff>-0.00111932</diff>
            <pp_excitation_energy_eV>16.1480</pp_excitation_energy_eV>
            <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>
            <ae_energy>-1.21371715</ae_energy>
            <diff>-0.00017226</diff>
            <pp_excitation_energy_eV>20.7955</pp_excitation_energy_eV>
            <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>
            <diff>-0.00069073</diff>
            <pp_excitation_energy_eV>5.5697</pp_excitation_energy_eV>
            <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>
            <pp_energy>-1.21311426</pp_energy>
            <ae_energy>-1.21276825</ae_energy>
            <diff>-0.00034601</diff>
            <pp_excitation_energy_eV>20.8166</pp_excitation_energy_eV>
            <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>
            <ae_energy>-1.80889192</ae_energy>
            <diff>0.00054578</diff>
            <pp_excitation_energy_eV>4.6185</pp_excitation_energy_eV>
            <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>
            <diff>-0.00095470</diff>
            <pp_excitation_energy_eV>0.3246</pp_excitation_energy_eV>
            <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>
            <diff>0.00074838</diff>
            <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>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-1.975237</HF-Energy>
            <CCSD_T_Energy>-2.019073</CCSD_T_Energy>
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.031898" />
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                <Basis-term Coeff="1.09601351963" Exp="0.16" /><Basis-term Coeff="-0.695095012197" Exp="0.32" /><Basis-term Coeff="0.441414439272" Exp="0.64" /><Basis-term Coeff="-0.236921795715" Exp="1.28" /><Basis-term Coeff="0.055043804578" Exp="2.56" /><Basis-term Coeff="-0.00960322592594" Exp="5.12" /><Basis-term Coeff="0.00189244333436" Exp="10.24" /><Basis-term Coeff="-0.000314920219751" Exp="20.48" /><Basis-term Coeff="8.26928779328e-05" Exp="40.96" /><Basis-term Coeff="-7.71024142124e-06" Exp="81.92" /></Contraction>
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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="1.52173785911" Exp="0.16" /><Basis-term Coeff="-0.862051614816" Exp="0.32" /><Basis-term Coeff="0.766246889448" Exp="0.64" /><Basis-term Coeff="-0.865305498494" Exp="1.28" /><Basis-term Coeff="0.287641769664" Exp="2.56" /><Basis-term Coeff="-0.0373604854886" Exp="5.12" /><Basis-term Coeff="0.00528416904624" Exp="10.24" /><Basis-term Coeff="-0.00121055058789" Exp="20.48" /><Basis-term Coeff="0.000306614241666" Exp="40.96" /><Basis-term Coeff="-0.000107406483288" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.069703" />
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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.341994" />
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            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.09601351963" Exp="0.16" /><Basis-term Coeff="-0.695095012197" Exp="0.32" /><Basis-term Coeff="0.441414439272" Exp="0.64" /><Basis-term Coeff="-0.236921795715" Exp="1.28" /><Basis-term Coeff="0.055043804578" Exp="2.56" /><Basis-term Coeff="-0.00960322592594" Exp="5.12" /><Basis-term Coeff="0.00189244333436" Exp="10.24" /><Basis-term Coeff="-0.000314920219751" Exp="20.48" /><Basis-term Coeff="8.26928779328e-05" Exp="40.96" /><Basis-term Coeff="-7.71024142124e-06" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.027309" />
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            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.064029" />
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                <Basis-term Coeff="1.000000" Exp="0.105092" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.266379" />
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                <Basis-term Coeff="1.000000" Exp="0.297554" />
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    </Pseudopotential>
    <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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            <Local_component>
                <Coeff>4.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.88492329</Exp>
            </Local_component>
            <Local_component>
                <Coeff>7.53969315</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>9.98137268</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-13.13622589</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.98008364</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>61.26369269</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.03315885</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>55.52495744</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.76564031</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>23.49168485</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.66026543</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ge(++) 4s1_4d1</Valence-Configuration>
            <pp_energy>-3.63170737</pp_energy>
            <ae_energy>-3.63184989</ae_energy>
            <diff>0.00014252</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>Ge(++) 4s1_4p2</Valence-Configuration>
            <pp_energy>-2.12571624</pp_energy>
            <ae_energy>-2.12601461</ae_energy>
            <diff>0.00029837</diff>
            <pp_excitation_energy_eV>40.9827</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>40.9784</ae_excitation_energy_eV>
            <diff_eV>0.0042</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(0) 4s1_4p3</Valence-Configuration>
            <pp_energy>-3.09238772</pp_energy>
            <ae_energy>-3.09222744</ae_energy>
            <diff>-0.00016028</diff>
            <pp_excitation_energy_eV>14.6766</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>14.6848</ae_excitation_energy_eV>
            <diff_eV>-0.0082</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(++) 4s2</Valence-Configuration>
            <pp_energy>-3.34742866</pp_energy>
            <ae_energy>-3.34721359</ae_energy>
            <diff>-0.00021507</diff>
            <pp_excitation_energy_eV>7.7361</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.7458</ae_excitation_energy_eV>
            <diff_eV>-0.0097</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ge(+) 4s2_4d1</Valence-Configuration>
            <pp_energy>-2.82264645</pp_energy>
            <ae_energy>-2.82261006</ae_energy>
            <diff>-0.00003639</diff>
            <pp_excitation_energy_eV>22.0171</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>22.0219</ae_excitation_energy_eV>
            <diff_eV>-0.0049</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(0) 4s2_4d2</Valence-Configuration>
            <pp_energy>-3.05302909</pp_energy>
            <ae_energy>-3.05268543</ae_energy>
            <diff>-0.00034366</diff>
            <pp_excitation_energy_eV>15.7476</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>15.7609</ae_excitation_energy_eV>
            <diff_eV>-0.0132</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(+) 4s2_4f1</Valence-Configuration>
            <pp_energy>-3.12659208</pp_energy>
            <ae_energy>-3.12606925</ae_energy>
            <diff>-0.00052283</diff>
            <pp_excitation_energy_eV>13.7458</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.7639</ae_excitation_energy_eV>
            <diff_eV>-0.0181</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(+) 4s2_4p1</Valence-Configuration>
            <pp_energy>-2.94809523</pp_energy>
            <ae_energy>-2.94807182</ae_energy>
            <diff>-0.00002341</diff>
            <pp_excitation_energy_eV>18.6032</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.6077</ae_excitation_energy_eV>
            <diff_eV>-0.0045</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(0) 4s2_4p1_5d1</Valence-Configuration>
            <pp_energy>-3.37886272</pp_energy>
            <ae_energy>-3.37919358</ae_energy>
            <diff>0.00033086</diff>
            <pp_excitation_energy_eV>6.8807</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.8756</ae_excitation_energy_eV>
            <diff_eV>0.0051</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(-) 4s2_4p3</Valence-Configuration>
            <pp_energy>-3.41141853</pp_energy>
            <ae_energy>-3.41168550</ae_energy>
            <diff>0.00026697</diff>
            <pp_excitation_energy_eV>5.9947</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.9914</ae_excitation_energy_eV>
            <diff_eV>0.0034</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(+) 4s2_5d1</Valence-Configuration>
            <pp_energy>-3.63808848</pp_energy>
            <ae_energy>-3.63771233</ae_energy>
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            <pp_excitation_energy_eV>-0.1736</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-0.1595</ae_excitation_energy_eV>
            <diff_eV>-0.0141</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(+) 4s2_5f1</Valence-Configuration>
            <pp_energy>-2.95054241</pp_energy>
            <ae_energy>-2.95053240</ae_energy>
            <diff>-0.00001001</diff>
            <pp_excitation_energy_eV>18.5366</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.5408</ae_excitation_energy_eV>
            <diff_eV>-0.0042</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(0) 4s2_4p1_4f1</Valence-Configuration>
            <pp_energy>-2.90299236</pp_energy>
            <ae_energy>-2.90296665</ae_energy>
            <diff>-0.00002571</diff>
            <pp_excitation_energy_eV>19.8306</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.8352</ae_excitation_energy_eV>
            <diff_eV>-0.0046</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ge(0) 4s2_4p1_5f1</Valence-Configuration>
            <pp_energy>-3.41013104</pp_energy>
            <ae_energy>-3.41046183</ae_energy>
            <diff>0.00033079</diff>
            <pp_excitation_energy_eV>6.0298</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.0247</ae_excitation_energy_eV>
            <diff_eV>0.0051</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-3.651512</HF-Energy>
            <CCSD_T_Energy>-3.711099</CCSD_T_Energy>
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                <Basis-term Coeff="1.15671033442" Exp="0.16" /><Basis-term Coeff="-0.294403757052" Exp="0.32" /><Basis-term Coeff="0.50862126412" Exp="0.64" /><Basis-term Coeff="-0.615362902289" Exp="1.28" /><Basis-term Coeff="0.0418178565049" Exp="2.56" /><Basis-term Coeff="0.0587841645506" Exp="5.12" /><Basis-term Coeff="-0.0169158445738" Exp="10.24" /><Basis-term Coeff="0.00329264101156" Exp="20.48" /><Basis-term Coeff="-0.000433956070445" Exp="40.96" /><Basis-term Coeff="-2.21063992474e-05" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.0207886725" Exp="0.16" /><Basis-term Coeff="-0.221992355779" Exp="0.32" /><Basis-term Coeff="0.32828271681" Exp="0.64" /><Basis-term Coeff="-0.190804032594" Exp="1.28" /><Basis-term Coeff="-0.0121483414097" Exp="2.56" /><Basis-term Coeff="0.012113223124" Exp="5.12" /><Basis-term Coeff="-0.0018490426947" Exp="10.24" /><Basis-term Coeff="0.000197539847875" Exp="20.48" /><Basis-term Coeff="6.34709918962e-06" Exp="40.96" /><Basis-term Coeff="-8.85568093722e-07" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.040412" />
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                <Basis-term Coeff="1.000000" Exp="0.092450" />
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                <Basis-term Coeff="1.000000" Exp="0.130147" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.323826" />
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                <Basis-term Coeff="1.000000" Exp="0.352814" />
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    </Pseudopotential>
    <Pseudopotential symbol="As">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Arsenic</Name>
        <Atomic_number>33</Atomic_number>
        <Number_of_replaced_protons>28</Number_of_replaced_protons>
        <Effective_core_charge>5</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
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            <Local_component>
                <Coeff>5.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.21796059</Exp>
            </Local_component>
            <Local_component>
                <Coeff>6.08980295</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>9.96302171</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-14.92625816</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.86158567</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>73.75553709</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.54546456</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>68.03580909</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.28664249</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>23.32540737</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.95862616</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>As(0) 4s2_4p3</Valence-Configuration>
            <pp_energy>-5.97375793</pp_energy>
            <ae_energy>-5.97388037</ae_energy>
            <diff>0.00012244</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>As(+) 4s1_4p3</Valence-Configuration>
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            <ae_energy>-5.29710986</ae_energy>
            <diff>-0.00008461</diff>
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            <ae_excitation_energy_eV>18.4170</ae_excitation_energy_eV>
            <diff_eV>-0.0056</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(0) 4s1_4p4</Valence-Configuration>
            <pp_energy>-5.60438546</pp_energy>
            <ae_energy>-5.60445173</ae_energy>
            <diff>0.00006627</diff>
            <pp_excitation_energy_eV>10.0518</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.0533</ae_excitation_energy_eV>
            <diff_eV>-0.0015</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(++) 4s2_4d1</Valence-Configuration>
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            <ae_energy>-4.53383151</ae_energy>
            <diff>0.00025082</diff>
            <pp_excitation_energy_eV>39.1917</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>39.1882</ae_excitation_energy_eV>
            <diff_eV>0.0035</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(+) 4s2_4d2</Valence-Configuration>
            <pp_energy>-4.80690176</pp_energy>
            <ae_energy>-4.80676213</ae_energy>
            <diff>-0.00013963</diff>
            <pp_excitation_energy_eV>31.7538</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>31.7609</ae_excitation_energy_eV>
            <diff_eV>-0.0071</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(++) 4s2_4f1</Valence-Configuration>
            <pp_energy>-4.30934626</pp_energy>
            <ae_energy>-4.30924085</ae_energy>
            <diff>-0.00010541</diff>
            <pp_excitation_energy_eV>45.2938</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>45.3000</ae_excitation_energy_eV>
            <diff_eV>-0.0062</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(++) 4s2_4p1</Valence-Configuration>
            <pp_energy>-5.03084345</pp_energy>
            <ae_energy>-5.03081831</ae_energy>
            <diff>-0.00002514</diff>
            <pp_excitation_energy_eV>25.6596</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>25.6636</ae_excitation_energy_eV>
            <diff_eV>-0.0040</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(+) 4s2_4p1_4d1</Valence-Configuration>
            <pp_energy>-5.27503084</pp_energy>
            <ae_energy>-5.27446628</ae_energy>
            <diff>-0.00056456</diff>
            <pp_excitation_energy_eV>19.0145</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.0332</ae_excitation_energy_eV>
            <diff_eV>-0.0187</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(+) 4s2_4p1_4f1</Valence-Configuration>
            <pp_energy>-5.15649329</pp_energy>
            <ae_energy>-5.15649762</ae_energy>
            <diff>0.00000433</diff>
            <pp_excitation_energy_eV>22.2403</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>22.2435</ae_excitation_energy_eV>
            <diff_eV>-0.0032</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(+) 4s2_4p2</Valence-Configuration>
            <pp_energy>-5.66662485</pp_energy>
            <ae_energy>-5.66675721</ae_energy>
            <diff>0.00013236</diff>
            <pp_excitation_energy_eV>8.3580</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.3578</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(0) 4s2_4p2_4f1</Valence-Configuration>
            <pp_energy>-5.69789193</pp_energy>
            <ae_energy>-5.69802442</ae_energy>
            <diff>0.00013249</diff>
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            <ae_excitation_energy_eV>7.5069</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(-) 4s2_4p4</Valence-Configuration>
            <pp_energy>-6.00448041</pp_energy>
            <ae_energy>-6.00433229</ae_energy>
            <diff>-0.00014812</diff>
            <pp_excitation_energy_eV>-0.8361</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-0.8287</ae_excitation_energy_eV>
            <diff_eV>-0.0074</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(++) 4s2_5d1</Valence-Configuration>
            <pp_energy>-4.30606180</pp_energy>
            <ae_energy>-4.30648392</ae_energy>
            <diff>0.00042212</diff>
            <pp_excitation_energy_eV>45.3832</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>45.3750</ae_excitation_energy_eV>
            <diff_eV>0.0082</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(0) 4s2_4p2_5f1</Valence-Configuration>
            <pp_energy>-5.68663883</pp_energy>
            <ae_energy>-5.68677129</ae_energy>
            <diff>0.00013246</diff>
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            <ae_excitation_energy_eV>7.8131</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>As(++) 4s2_5f1</Valence-Configuration>
            <pp_energy>-4.20739896</pp_energy>
            <ae_energy>-4.20721463</ae_energy>
            <diff>-0.00018433</diff>
            <pp_excitation_energy_eV>48.0681</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>48.0765</ae_excitation_energy_eV>
            <diff_eV>-0.0083</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-6.042213</HF-Energy>
            <CCSD_T_Energy>-6.112605</CCSD_T_Energy>
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                <Basis-term Coeff="1.000000" Exp="0.297652" />
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        <Basis-set name="vtz">
            <HF-Energy>-6.042212</HF-Energy>
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                <Basis-term Coeff="1.000000" Exp="0.100851" />
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                <Basis-term Coeff="1.000000" Exp="0.165790" />
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    <Pseudopotential symbol="Se">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Selenium</Name>
        <Atomic_number>34</Atomic_number>
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        <Effective_core_charge>6</Effective_core_charge>
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                <Coeff>6.00000000</Coeff>
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                <Coeff>10.40968393</Coeff>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Se(+) 4s2_4p2_4d1</Valence-Configuration>
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            <ae_excitation_energy_eV>26.0079</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Se(+) 4s2_4p2_5d1</Valence-Configuration>
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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>
            <Valence-Configuration>Se(+) 4s2_4p2_5f1</Valence-Configuration>
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                <Basis-term Coeff="1.000000" Exp="0.348649" />
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        </Basis-set>
        <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="0.606852128855" Exp="0.16" /><Basis-term Coeff="0.377355686891" Exp="0.32" /><Basis-term Coeff="0.312493453776" Exp="0.64" /><Basis-term Coeff="-0.281719449637" Exp="1.28" /><Basis-term Coeff="-0.261829618201" Exp="2.56" /><Basis-term Coeff="0.106892508142" Exp="5.12" /><Basis-term Coeff="-0.000364592584667" Exp="10.24" /><Basis-term Coeff="-0.00433859504867" Exp="20.48" /><Basis-term Coeff="0.00126012218981" Exp="40.96" /><Basis-term Coeff="-0.00019000879914" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="0.611615653875" Exp="0.16" /><Basis-term Coeff="0.252396129821" Exp="0.32" /><Basis-term Coeff="0.264569384322" Exp="0.64" /><Basis-term Coeff="-0.0380204456146" Exp="1.28" /><Basis-term Coeff="-0.109441875014" Exp="2.56" /><Basis-term Coeff="0.0149855701805" Exp="5.12" /><Basis-term Coeff="0.00294504411438" Exp="10.24" /><Basis-term Coeff="-0.000886918787809" Exp="20.48" /><Basis-term Coeff="0.000127177165494" Exp="40.96" /><Basis-term Coeff="-1.01260002823e-05" Exp="81.92" /></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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        <Effective_core_charge>7</Effective_core_charge>
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                <Coeff>7.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.86793881</Exp>
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                <Coeff>13.07557164</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.30536536</Exp>
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            <Local_component>
                <Coeff>-18.79056037</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.32134623</Exp>
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                <Coeff>88.58537968</Coeff>
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                <Coeff>79.43718432</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>4.80714881</Exp>
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                <Coeff>29.35463757</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.03534088</Exp>
                <Proj>2</Proj>
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        </Gaussian_expansion>
        <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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            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <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>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(++) 4s2_4p3</Valence-Configuration>
            <pp_energy>-11.89946004</pp_energy>
            <ae_energy>-11.89950980</ae_energy>
            <diff>0.00004976</diff>
            <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>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(+) 4s2_4p3_4d1</Valence-Configuration>
            <pp_energy>-12.17007066</pp_energy>
            <ae_energy>-12.16946655</ae_energy>
            <diff>-0.00060411</diff>
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            <ae_excitation_energy_eV>25.9873</ae_excitation_energy_eV>
            <diff_eV>-0.0195</diff_eV>
        </Fit-data>
        <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="0.428197086755" Exp="0.16" /><Basis-term Coeff="0.504965117496" Exp="0.32" /><Basis-term Coeff="0.353635331264" Exp="0.64" /><Basis-term Coeff="-0.184405925535" Exp="1.28" /><Basis-term Coeff="-0.355066474806" Exp="2.56" /><Basis-term Coeff="0.10244408698" Exp="5.12" /><Basis-term Coeff="0.0130059292639" Exp="10.24" /><Basis-term Coeff="-0.00810727745647" Exp="20.48" /><Basis-term Coeff="0.00194001697071" Exp="40.96" /><Basis-term Coeff="-0.000256172330546" Exp="81.92" /></Contraction>
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        <Basis-set name="vtz">
            <HF-Energy>-13.125979</HF-Energy>
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    </Pseudopotential>
    <Pseudopotential symbol="Kr">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Krypton</Name>
        <Atomic_number>36</Atomic_number>
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                <Coeff>13.79181690</Coeff>
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            <Local_component>
                <Coeff>-22.77215308</Coeff>
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        <Fit-data>
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            <pp_energy>-18.12875485</pp_energy>
            <ae_energy>-18.12891948</ae_energy>
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        </Fit-data>
        <Fit-data>
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            <ae_energy>-17.64255685</ae_energy>
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        <Fit-data>
            <Valence-Configuration>Kr(++) 4s2_4p4</Valence-Configuration>
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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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            <CCSD_T_Energy>-18.252979</CCSD_T_Energy>
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                <Basis-term Coeff="0.29038651721" Exp="0.16" /><Basis-term Coeff="0.578344035967" Exp="0.32" /><Basis-term Coeff="0.367627323306" Exp="0.64" /><Basis-term Coeff="-0.0105720014644" Exp="1.28" /><Basis-term Coeff="-0.514686250316" Exp="2.56" /><Basis-term Coeff="0.127120212788" Exp="5.12" /><Basis-term Coeff="0.0229430587289" Exp="10.24" /><Basis-term Coeff="-0.013412124612" Exp="20.48" /><Basis-term Coeff="0.00350692229123" Exp="40.96" /><Basis-term Coeff="-0.000538066237894" Exp="81.92" /></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="0.378452445798" Exp="0.16" /><Basis-term Coeff="0.394798945399" Exp="0.32" /><Basis-term Coeff="0.283481285505" Exp="0.64" /><Basis-term Coeff="0.129172034891" Exp="1.28" /><Basis-term Coeff="-0.177060327824" Exp="2.56" /><Basis-term Coeff="-0.00124259613327" Exp="5.12" /><Basis-term Coeff="0.0115679595915" Exp="10.24" /><Basis-term Coeff="-0.00266190575235" Exp="20.48" /><Basis-term Coeff="0.000422243802032" Exp="40.96" /><Basis-term Coeff="-2.94685386621e-05" Exp="81.92" /></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="0.29038651721" Exp="0.16" /><Basis-term Coeff="0.578344035967" Exp="0.32" /><Basis-term Coeff="0.367627323306" Exp="0.64" /><Basis-term Coeff="-0.0105720014644" Exp="1.28" /><Basis-term Coeff="-0.514686250316" Exp="2.56" /><Basis-term Coeff="0.127120212788" Exp="5.12" /><Basis-term Coeff="0.0229430587289" Exp="10.24" /><Basis-term Coeff="-0.013412124612" Exp="20.48" /><Basis-term Coeff="0.00350692229123" Exp="40.96" /><Basis-term Coeff="-0.000538066237894" Exp="81.92" /></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="0.378452445798" Exp="0.16" /><Basis-term Coeff="0.394798945399" Exp="0.32" /><Basis-term Coeff="0.283481285505" Exp="0.64" /><Basis-term Coeff="0.129172034891" Exp="1.28" /><Basis-term Coeff="-0.177060327824" Exp="2.56" /><Basis-term Coeff="-0.00124259613327" Exp="5.12" /><Basis-term Coeff="0.0115679595915" Exp="10.24" /><Basis-term Coeff="-0.00266190575235" Exp="20.48" /><Basis-term Coeff="0.000422243802032" Exp="40.96" /><Basis-term Coeff="-2.94685386621e-05" Exp="81.92" /></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="2.15951406929" Exp="0.16" /><Basis-term Coeff="-3.28766340992" Exp="0.32" /><Basis-term Coeff="2.26985931154" Exp="0.64" /><Basis-term Coeff="-1.16542940084" Exp="1.28" /><Basis-term Coeff="0.550089261142" Exp="2.56" /><Basis-term Coeff="-0.239735643627" Exp="5.12" /><Basis-term Coeff="0.0931440293948" Exp="10.24" /><Basis-term Coeff="-0.0302805207544" Exp="20.48" /><Basis-term Coeff="0.0070982990218" Exp="40.96" /><Basis-term Coeff="-0.000876335852091" Exp="81.92" /></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="-0.0472151154593" Exp="0.16" /><Basis-term Coeff="0.0887936462731" Exp="0.32" /><Basis-term Coeff="-0.0456132482334" Exp="0.64" /><Basis-term Coeff="0.0137717314998" Exp="1.28" /><Basis-term Coeff="-0.00381433892465" Exp="2.56" /><Basis-term Coeff="0.00113468712566" Exp="5.12" /><Basis-term Coeff="-0.000323296904475" Exp="10.24" /><Basis-term Coeff="7.25999146023e-05" Exp="20.48" /><Basis-term Coeff="-1.20401512695e-05" Exp="40.96" /><Basis-term Coeff="1.05074208383e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.014140" />
            </Contraction>
            <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="2.15951406929" Exp="0.16" /><Basis-term Coeff="-3.28766340992" Exp="0.32" /><Basis-term Coeff="2.26985931154" Exp="0.64" /><Basis-term Coeff="-1.16542940084" Exp="1.28" /><Basis-term Coeff="0.550089261142" Exp="2.56" /><Basis-term Coeff="-0.239735643627" Exp="5.12" /><Basis-term Coeff="0.0931440293948" Exp="10.24" /><Basis-term Coeff="-0.0302805207544" Exp="20.48" /><Basis-term Coeff="0.0070982990218" Exp="40.96" /><Basis-term Coeff="-0.000876335852091" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.046223" />
            </Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.150890" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="-0.0472151154593" Exp="0.16" /><Basis-term Coeff="0.0887936462731" Exp="0.32" /><Basis-term Coeff="-0.0456132482334" Exp="0.64" /><Basis-term Coeff="0.0137717314998" Exp="1.28" /><Basis-term Coeff="-0.00381433892465" Exp="2.56" /><Basis-term Coeff="0.00113468712566" Exp="5.12" /><Basis-term Coeff="-0.000323296904475" Exp="10.24" /><Basis-term Coeff="7.25999146023e-05" Exp="20.48" /><Basis-term Coeff="-1.20401512695e-05" Exp="40.96" /><Basis-term Coeff="1.05074208383e-06" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.017975" />
            </Contraction>
            <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" />
            </Contraction>
        </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>
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        <Basis-set name="vdz">
            <HF-Energy>-1.672139</HF-Energy>
            <CCSD_T_Energy>-1.737614</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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            <ae_energy>-1.79176142</ae_energy>
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        <Fit-data>
            <Valence-Configuration>In(++) 5d1</Valence-Configuration>
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            <ae_energy>-0.43248469</ae_energy>
            <diff>0.00039090</diff>
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            <ae_excitation_energy_eV>36.9901</ae_excitation_energy_eV>
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        <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>
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            <ae_excitation_energy_eV>11.7534</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>In(+) 5d2</Valence-Configuration>
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            <ae_energy>-0.67530088</ae_energy>
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            <ae_excitation_energy_eV>30.3824</ae_excitation_energy_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>
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            <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>
            <diff>-0.00052665</diff>
            <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>
            <diff>0.00001604</diff>
            <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="1.77730854637" Exp="0.16" /><Basis-term Coeff="-1.13792763287" Exp="0.32" /><Basis-term Coeff="0.601384021445" Exp="0.64" /><Basis-term Coeff="-0.86223707086" Exp="1.28" /><Basis-term Coeff="0.527558080558" Exp="2.56" /><Basis-term Coeff="-0.194468596326" Exp="5.12" /><Basis-term Coeff="0.0625811651822" Exp="10.24" /><Basis-term Coeff="-0.0177135495152" Exp="20.48" /><Basis-term Coeff="0.00371053044126" Exp="40.96" /><Basis-term Coeff="-0.000457500325049" Exp="81.92" /></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 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>
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        <Fit-data>
            <Valence-Configuration>Sn(++) 5s1_5d1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Sn(++) 5s1_5p2</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Sn(++) 5s2</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Sn(+) 5s2_5d1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Sn(0) 5s2_5d2</Valence-Configuration>
            <pp_energy>-2.78701720</pp_energy>
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        <Fit-data>
            <Valence-Configuration>Sn(+) 5s2_4f1</Valence-Configuration>
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            <ae_excitation_energy_eV>16.5624</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Sn(+) 5s2_5p1</Valence-Configuration>
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            <ae_energy>-2.99270622</ae_energy>
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            <ae_excitation_energy_eV>6.3582</ae_excitation_energy_eV>
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        </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="1.48570719353" Exp="0.16" /><Basis-term Coeff="-0.632317122775" Exp="0.32" /><Basis-term Coeff="0.451732131756" Exp="0.64" /><Basis-term Coeff="-0.893759343342" Exp="1.28" /><Basis-term Coeff="0.491105094369" Exp="2.56" /><Basis-term Coeff="-0.150329780284" Exp="5.12" /><Basis-term Coeff="0.0421698832994" Exp="10.24" /><Basis-term Coeff="-0.0110341760862" Exp="20.48" /><Basis-term Coeff="0.00217031350983" Exp="40.96" /><Basis-term Coeff="-0.00027229820832" Exp="81.92" /></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="1.16172249217" Exp="0.16" /><Basis-term Coeff="-0.358143726334" Exp="0.32" /><Basis-term Coeff="0.232311861116" Exp="0.64" /><Basis-term Coeff="-0.265360557885" Exp="1.28" /><Basis-term Coeff="0.0938158848921" Exp="2.56" /><Basis-term Coeff="-0.0206127516765" Exp="5.12" /><Basis-term Coeff="0.00428919614478" Exp="10.24" /><Basis-term Coeff="-0.000765191648613" Exp="20.48" /><Basis-term Coeff="0.000125949121287" Exp="40.96" /><Basis-term Coeff="-1.09473586925e-05" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.058385" />
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            <Contraction Angular_momentum="d" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.170348" />
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        </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="1.48570719353" Exp="0.16" /><Basis-term Coeff="-0.632317122775" Exp="0.32" /><Basis-term Coeff="0.451732131756" Exp="0.64" /><Basis-term Coeff="-0.893759343342" Exp="1.28" /><Basis-term Coeff="0.491105094369" Exp="2.56" /><Basis-term Coeff="-0.150329780284" Exp="5.12" /><Basis-term Coeff="0.0421698832994" Exp="10.24" /><Basis-term Coeff="-0.0110341760862" Exp="20.48" /><Basis-term Coeff="0.00217031350983" Exp="40.96" /><Basis-term Coeff="-0.00027229820832" Exp="81.92" /></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="1.16172249217" Exp="0.16" /><Basis-term Coeff="-0.358143726334" Exp="0.32" /><Basis-term Coeff="0.232311861116" Exp="0.64" /><Basis-term Coeff="-0.265360557885" Exp="1.28" /><Basis-term Coeff="0.0938158848921" Exp="2.56" /><Basis-term Coeff="-0.0206127516765" Exp="5.12" /><Basis-term Coeff="0.00428919614478" Exp="10.24" /><Basis-term Coeff="-0.000765191648613" Exp="20.48" /><Basis-term Coeff="0.000125949121287" Exp="40.96" /><Basis-term Coeff="-1.09473586925e-05" Exp="81.92" /></Contraction>
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                <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>
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                <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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                <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>
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            <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>
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            <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="1.22691922564" Exp="0.16" /><Basis-term Coeff="-0.255875732877" Exp="0.32" /><Basis-term Coeff="0.40385537622" Exp="0.64" /><Basis-term Coeff="-0.914247097674" Exp="1.28" /><Basis-term Coeff="0.418578003292" Exp="2.56" /><Basis-term Coeff="-0.0928045518849" Exp="5.12" /><Basis-term Coeff="0.0192175385888" Exp="10.24" /><Basis-term Coeff="-0.00399778381042" Exp="20.48" /><Basis-term Coeff="0.000595647566599" Exp="40.96" /><Basis-term Coeff="-8.60372394488e-05" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.037942" />
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                <Basis-term Coeff="1.02353437933" Exp="0.16" /><Basis-term Coeff="-0.135656111457" Exp="0.32" /><Basis-term Coeff="0.23022762417" Exp="0.64" /><Basis-term Coeff="-0.28276292175" Exp="1.28" /><Basis-term Coeff="0.07786099748" Exp="2.56" /><Basis-term Coeff="-0.0120070257929" Exp="5.12" /><Basis-term Coeff="0.00202267578504" Exp="10.24" /><Basis-term Coeff="-0.000312537365357" Exp="20.48" /><Basis-term Coeff="5.42253443881e-05" Exp="40.96" /><Basis-term Coeff="-4.81036220662e-06" Exp="81.92" /></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>
            <CCSD_T_Energy>-5.364895</CCSD_T_Energy>
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                <Basis-term Coeff="1.22691922564" Exp="0.16" /><Basis-term Coeff="-0.255875732877" Exp="0.32" /><Basis-term Coeff="0.40385537622" Exp="0.64" /><Basis-term Coeff="-0.914247097674" Exp="1.28" /><Basis-term Coeff="0.418578003292" Exp="2.56" /><Basis-term Coeff="-0.0928045518849" Exp="5.12" /><Basis-term Coeff="0.0192175385888" Exp="10.24" /><Basis-term Coeff="-0.00399778381042" Exp="20.48" /><Basis-term Coeff="0.000595647566599" Exp="40.96" /><Basis-term Coeff="-8.60372394488e-05" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.381961" />
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                <Basis-term Coeff="1.02353437933" Exp="0.16" /><Basis-term Coeff="-0.135656111457" Exp="0.32" /><Basis-term Coeff="0.23022762417" Exp="0.64" /><Basis-term Coeff="-0.28276292175" Exp="1.28" /><Basis-term Coeff="0.07786099748" Exp="2.56" /><Basis-term Coeff="-0.0120070257929" Exp="5.12" /><Basis-term Coeff="0.00202267578504" Exp="10.24" /><Basis-term Coeff="-0.000312537365357" Exp="20.48" /><Basis-term Coeff="5.42253443881e-05" Exp="40.96" /><Basis-term Coeff="-4.81036220662e-06" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.444761" />
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            <Contraction Angular_momentum="p" nterms="1">
                <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>
            </Local_component>
            <Local_component>
                <Coeff>7.73237146</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.81046154</Exp>
            </Local_component>
            <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>
                <r_to_n>0</r_to_n>
                <Exp>2.39157624</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>43.70165092</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.96781367</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <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>
            <ae_energy>-7.84960387</ae_energy>
            <diff>0.00016760</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>Te(++) 5s2_5p2</Valence-Configuration>
            <pp_energy>-6.89135548</pp_energy>
            <ae_energy>-6.89108713</ae_energy>
            <diff>-0.00026835</diff>
            <pp_excitation_energy_eV>26.0723</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>26.0842</ae_excitation_energy_eV>
            <diff_eV>-0.0119</diff_eV>
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        <Fit-data>
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        <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>
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            <Local_component>
                <Coeff>8.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.22029027</Exp>
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            <Local_component>
                <Coeff>9.76232213</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.14625292</Exp>
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            <Local_component>
                <Coeff>-32.16318995</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.10563577</Exp>
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                <Coeff>110.93633943</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.20320603</Exp>
                <Proj>0</Proj>
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            <Non-local_component>
                <Coeff>99.49007680</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.86062806</Exp>
                <Proj>1</Proj>
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            <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>
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            <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>
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            <ae_excitation_energy_eV>9.4156</ae_excitation_energy_eV>
            <diff_eV>-0.0045</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Xe(0) 5s2_5p5_7p1</Valence-Configuration>
            <pp_energy>-14.88900350</pp_energy>
            <ae_energy>-14.88899885</ae_energy>
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            <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>
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            <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>
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            <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>
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        <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>
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        <Basis-set name="vtz">
            <HF-Energy>-15.276046</HF-Energy>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Atomic_number>55</Atomic_number>
        <Number_of_replaced_protons>54</Number_of_replaced_protons>
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                <Exp>4.56591654</Exp>
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                <Exp>3.44071226</Exp>
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                <Coeff>-10.05901330</Coeff>
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                <Exp>0.53597632</Exp>
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                <Exp>1.21638889</Exp>
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            <pp_energy>-0.12769165</pp_energy>
            <ae_energy>-0.12772551</ae_energy>
            <diff>0.00003386</diff>
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        <Fit-data>
            <Valence-Configuration>Cs(+) 5d1</Valence-Configuration>
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            <ae_energy>-0.06482216</ae_energy>
            <diff>0.00023593</diff>
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        <Fit-data>
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            <diff>-0.00008600</diff>
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        <Fit-data>
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        <Fit-data>
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            <diff_eV>-0.0034</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Cs(+) 6p1</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Cs(0) 8s1</Valence-Configuration>
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            <diff_eV>-0.0020</diff_eV>
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    <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>
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        <Number_of_projectors>3</Number_of_projectors>
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                <Coeff>2.00000000</Coeff>
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                <Coeff>9.13047731</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.44590138</Exp>
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            <Local_component>
                <Coeff>-11.09995006</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.73875795</Exp>
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                <Coeff>84.60641087</Coeff>
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                <Exp>0.87685449</Exp>
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            <Non-local_component>
                <Coeff>42.41929187</Coeff>
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                <Coeff>35.35527943</Coeff>
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                <Exp>1.68654278</Exp>
                <Proj>2</Proj>
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        </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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            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.074407" />
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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="0.607582486466" Exp="0.16" /><Basis-term Coeff="-1.048251709" Exp="0.32" /><Basis-term Coeff="0.671660340231" Exp="0.64" /><Basis-term Coeff="-0.281400665572" Exp="1.28" /><Basis-term Coeff="0.112629895054" Exp="2.56" /><Basis-term Coeff="-0.0454175848205" Exp="5.12" /><Basis-term Coeff="0.0170807982242" Exp="10.24" /><Basis-term Coeff="-0.00562639186583" Exp="20.48" /><Basis-term Coeff="0.00141816995995" Exp="40.96" /><Basis-term Coeff="-0.000175586232089" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.046036" />
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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>
        <Number_of_projectors>4</Number_of_projectors>
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                <Coeff>3.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.34540299</Exp>
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                <Coeff>4.03620897</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>1.80622564</Exp>
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                <Coeff>-21.68751419</Coeff>
                <r_to_n>0</r_to_n>
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                <Coeff>91.69120822</Coeff>
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                <Exp>1.55008480</Exp>
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                <r_to_n>0</r_to_n>
                <Exp>0.95782546</Exp>
                <Proj>3</Proj>
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        <Fit-data>
            <Valence-Configuration>Tl(0) 6s2_6p1</Valence-Configuration>
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            <ae_energy>-1.88985466</ae_energy>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Tl(+) 6d2</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Tl(+) 6s1_6p1</Valence-Configuration>
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        <Fit-data>
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            <ae_excitation_energy_eV>4.8828</ae_excitation_energy_eV>
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        <Fit-data>
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            <pp_excitation_energy_eV>4.0471</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.0319</ae_excitation_energy_eV>
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        <Fit-data>
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            <pp_energy>-1.76582569</pp_energy>
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            <pp_excitation_energy_eV>3.3747</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.3712</ae_excitation_energy_eV>
            <diff_eV>0.0034</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Tl(0) 6s2_6f1</Valence-Configuration>
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            <ae_excitation_energy_eV>4.3381</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Tl(-) 6s2_6p2</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Tl(0) 6s2_7d1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Tl(++) 6g1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Tl(+) 6s1_5f1</Valence-Configuration>
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            <ae_excitation_energy_eV>19.8435</ae_excitation_energy_eV>
            <diff_eV>-0.0065</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Tl(+) 6s1_6f1</Valence-Configuration>
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            <ae_excitation_energy_eV>21.0743</ae_excitation_energy_eV>
            <diff_eV>-0.0115</diff_eV>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Pb(+) 6s2_6g1</Valence-Configuration>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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                <Basis-term Coeff="1.14558581033" Exp="0.16" /><Basis-term Coeff="-0.131217427186" Exp="0.32" /><Basis-term Coeff="0.478572770634" Exp="0.64" /><Basis-term Coeff="-1.24456607493" Exp="1.28" /><Basis-term Coeff="0.682222729151" Exp="2.56" /><Basis-term Coeff="-0.18151793077" Exp="5.12" /><Basis-term Coeff="0.036237801686" Exp="10.24" /><Basis-term Coeff="-0.00584255576299" Exp="20.48" /><Basis-term Coeff="0.000395689998078" Exp="40.96" /><Basis-term Coeff="-5.5514531781e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.033232" />
            </Contraction>
            <Contraction Angular_momentum="p" nterms="10">
                <Basis-term Coeff="1.08559972649" Exp="0.16" /><Basis-term Coeff="-0.190403679656" Exp="0.32" /><Basis-term Coeff="0.191079004017" Exp="0.64" /><Basis-term Coeff="-0.347827589511" Exp="1.28" /><Basis-term Coeff="0.147756410111" Exp="2.56" /><Basis-term Coeff="-0.0336434531876" Exp="5.12" /><Basis-term Coeff="0.0060638081097" Exp="10.24" /><Basis-term Coeff="-0.000835079997774" Exp="20.48" /><Basis-term Coeff="0.000129762750732" Exp="40.96" /><Basis-term Coeff="-1.10430840842e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="p" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.061071" />
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            <Contraction Angular_momentum="d" nterms="1">
                <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="1.14558581033" Exp="0.16" /><Basis-term Coeff="-0.131217427186" Exp="0.32" /><Basis-term Coeff="0.478572770634" Exp="0.64" /><Basis-term Coeff="-1.24456607493" Exp="1.28" /><Basis-term Coeff="0.682222729151" Exp="2.56" /><Basis-term Coeff="-0.18151793077" Exp="5.12" /><Basis-term Coeff="0.036237801686" Exp="10.24" /><Basis-term Coeff="-0.00584255576299" Exp="20.48" /><Basis-term Coeff="0.000395689998078" Exp="40.96" /><Basis-term Coeff="-5.5514531781e-05" Exp="81.92" /></Contraction>
            <Contraction Angular_momentum="s" nterms="1">
                <Basis-term Coeff="1.000000" Exp="0.106821" />
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            <Contraction Angular_momentum="s" nterms="1">
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                <Basis-term Coeff="1.08559972649" Exp="0.16" /><Basis-term Coeff="-0.190403679656" Exp="0.32" /><Basis-term Coeff="0.191079004017" Exp="0.64" /><Basis-term Coeff="-0.347827589511" Exp="1.28" /><Basis-term Coeff="0.147756410111" Exp="2.56" /><Basis-term Coeff="-0.0336434531876" Exp="5.12" /><Basis-term Coeff="0.0060638081097" Exp="10.24" /><Basis-term Coeff="-0.000835079997774" Exp="20.48" /><Basis-term Coeff="0.000129762750732" Exp="40.96" /><Basis-term Coeff="-1.10430840842e-05" Exp="81.92" /></Contraction>
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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>
                <r_to_n>0</r_to_n>
                <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>
            </Non-local_component>
        </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>
            <diff>-0.00112177</diff>
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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>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.95870893757" Exp="0.16" /><Basis-term Coeff="0.0523972846236" Exp="0.32" /><Basis-term Coeff="0.56917803201" Exp="0.64" /><Basis-term Coeff="-1.23716191334" Exp="1.28" /><Basis-term Coeff="0.510129203593" Exp="2.56" /><Basis-term Coeff="-0.055432968317" Exp="5.12" /><Basis-term Coeff="-0.0138528091926" Exp="10.24" /><Basis-term Coeff="0.00905477793295" Exp="20.48" /><Basis-term Coeff="-0.00278206282791" Exp="40.96" /><Basis-term Coeff="0.000294778504824" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.037768" />
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                <Basis-term Coeff="0.972563143817" Exp="0.16" /><Basis-term Coeff="-0.0468236996773" Exp="0.32" /><Basis-term Coeff="0.247907719196" Exp="0.64" /><Basis-term Coeff="-0.398434763941" Exp="1.28" /><Basis-term Coeff="0.13713326588" Exp="2.56" /><Basis-term Coeff="-0.0212382596058" Exp="5.12" /><Basis-term Coeff="0.00183953629309" Exp="10.24" /><Basis-term Coeff="0.000117019366881" Exp="20.48" /><Basis-term Coeff="-9.87135765056e-06" Exp="40.96" /><Basis-term Coeff="5.47798160766e-07" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.062466" />
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                <Basis-term Coeff="1.000000" Exp="0.180317" />
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-7.720131</HF-Energy>
            <CCSD_T_Energy>-7.811554</CCSD_T_Energy>
            <Contraction Angular_momentum="s" nterms="10">
                <Basis-term Coeff="0.95870893757" Exp="0.16" /><Basis-term Coeff="0.0523972846236" Exp="0.32" /><Basis-term Coeff="0.56917803201" Exp="0.64" /><Basis-term Coeff="-1.23716191334" Exp="1.28" /><Basis-term Coeff="0.510129203593" Exp="2.56" /><Basis-term Coeff="-0.055432968317" Exp="5.12" /><Basis-term Coeff="-0.0138528091926" Exp="10.24" /><Basis-term Coeff="0.00905477793295" Exp="20.48" /><Basis-term Coeff="-0.00278206282791" Exp="40.96" /><Basis-term Coeff="0.000294778504824" Exp="81.92" /></Contraction>
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                <Basis-term Coeff="1.000000" Exp="0.223321" />
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            <Contraction Angular_momentum="d" nterms="1">
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    </Pseudopotential>
    <Pseudopotential symbol="At">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Astatine</Name>
        <Atomic_number>85</Atomic_number>
        <Number_of_replaced_protons>78</Number_of_replaced_protons>
        <Effective_core_charge>7</Effective_core_charge>
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            <Local_component>
                <Coeff>7.00000000</Coeff>
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                <Exp>1.03089969</Exp>
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            <Local_component>
                <Coeff>7.21629781</Coeff>
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                <Exp>3.69262441</Exp>
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            <Local_component>
                <Coeff>-29.19452905</Coeff>
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                <Exp>1.47835294</Exp>
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        </Gaussian_expansion>
        <Fit-data>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>At(++) 6s2_6p3</Valence-Configuration>
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            <ae_energy>-9.80847795</ae_energy>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>At(+) 6s2_6p3_5f1</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>At(+) 6s2_6p3_6f1</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>At(+) 6s2_6p3_7d1</Valence-Configuration>
            <pp_energy>-9.94076483</pp_energy>
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            <ae_excitation_energy_eV>23.9157</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>At(+) 6s2_6p4</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>At(0) 6s2_6p4_5f1</Valence-Configuration>
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            <ae_excitation_energy_eV>8.7765</ae_excitation_energy_eV>
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            <ae_energy>-10.52683239</ae_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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        <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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            <Basis-term Coeff="-2.51681240133" Exp="0.16" /><Basis-term Coeff="3.66955197061" Exp="0.32" /><Basis-term Coeff="-1.98123229091" Exp="0.64" /><Basis-term Coeff="1.03280352447" Exp="1.28" /><Basis-term Coeff="-0.740907050638" Exp="2.56" /><Basis-term Coeff="0.356640820293" Exp="5.12" /><Basis-term Coeff="-0.124119402236" Exp="10.24" /><Basis-term Coeff="0.038041213875" Exp="20.48" /><Basis-term Coeff="-0.00878738647526" Exp="40.96" /><Basis-term Coeff="0.00107743953861" Exp="81.92" /></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="0.682252622478" Exp="0.16" /><Basis-term Coeff="0.147324041995" Exp="0.32" /><Basis-term Coeff="0.299387695575" Exp="0.64" /><Basis-term Coeff="-0.0907510635994" Exp="1.28" /><Basis-term Coeff="-0.00713713586849" Exp="2.56" /><Basis-term Coeff="0.000536910172847" Exp="5.12" /><Basis-term Coeff="-5.98184680214e-05" Exp="10.24" /><Basis-term Coeff="7.0056682698e-06" Exp="20.48" /><Basis-term Coeff="-6.87414782985e-07" Exp="40.96" /><Basis-term Coeff="3.84270470709e-08" Exp="81.92" /></Contraction>
        </Basis-set>
      </Pseudopotential>
    </Root>