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                  <bond atomRefs2="a46 a144" order="S"/>
                  <bond atomRefs2="a47 a135" order="S"/>
                  <bond atomRefs2="a47 a167" order="S"/>
                  <bond atomRefs2="a47 a155" order="S"/>
                  <bond atomRefs2="a47 a159" order="S"/>
                  <bond atomRefs2="a48 a168" order="S"/>
                  <bond atomRefs2="a48 a136" order="S"/>
                  <bond atomRefs2="a48 a160" order="S"/>
                  <bond atomRefs2="a48 a119" order="S"/>
                  <bond atomRefs2="a49 a177" order="S"/>
                  <bond atomRefs2="a49 a165" order="S"/>
                  <bond atomRefs2="a49 a181" order="S"/>
                  <bond atomRefs2="a49 a157" order="S"/>
                  <bond atomRefs2="a49 a189" order="S"/>
                  <bond atomRefs2="a50 a158" order="S"/>
                  <bond atomRefs2="a50 a162" order="S"/>
                  <bond atomRefs2="a50 a182" order="S"/>
                  <bond atomRefs2="a50 a178" order="S"/>
                  <bond atomRefs2="a50 a190" order="S"/>
                  <bond atomRefs2="a51 a183" order="S"/>
                  <bond atomRefs2="a51 a191" order="S"/>
                  <bond atomRefs2="a51 a159" order="S"/>
                  <bond atomRefs2="a51 a163" order="S"/>
                  <bond atomRefs2="a51 a179" order="S"/>
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                  <bond atomRefs2="a52 a164" order="S"/>
                  <bond atomRefs2="a52 a184" order="S"/>
                  <bond atomRefs2="a52 a160" order="S"/>
                  <bond atomRefs2="a52 a180" order="S"/>
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                  <bond atomRefs2="a53 a177" order="S"/>
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                  <bond atomRefs2="a53 a187" order="S"/>
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                  <bond atomRefs2="a54 a170" order="S"/>
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                  <bond atomRefs2="a54 a188" order="S"/>
                  <bond atomRefs2="a55 a167" order="S"/>
                  <bond atomRefs2="a55 a179" order="S"/>
                  <bond atomRefs2="a55 a155" order="S"/>
                  <bond atomRefs2="a56 a183" order="S"/>
                  <bond atomRefs2="a56 a168" order="S"/>
                  <bond atomRefs2="a56 a156" order="S"/>
                  <bond atomRefs2="a56 a180" order="S"/>
                  <bond atomRefs2="a56 a163" order="S"/>
                  <bond atomRefs2="a57 a149" order="S"/>
                  <bond atomRefs2="a57 a185" order="S"/>
                  <bond atomRefs2="a57 a169" order="S"/>
                  <bond atomRefs2="a57 a193" order="S"/>
                  <bond atomRefs2="a57 a173" order="S"/>
                  <bond atomRefs2="a57 a195" order="S"/>
                  <bond atomRefs2="a57 a177" order="S"/>
                  <bond atomRefs2="a58 a174" order="S"/>
                  <bond atomRefs2="a58 a192" order="S"/>
                  <bond atomRefs2="a58 a170" order="S"/>
                  <bond atomRefs2="a58 a186" order="S"/>
                  <bond atomRefs2="a58 a150" order="S"/>
                  <bond atomRefs2="a59 a151" order="S"/>
                  <bond atomRefs2="a59 a171" order="S"/>
                  <bond atomRefs2="a59 a187" order="S"/>
                  <bond atomRefs2="a59 a175" order="S"/>
                  <bond atomRefs2="a59 a179" order="S"/>
                  <bond atomRefs2="a59 a165" order="S"/>
                  <bond atomRefs2="a60 a166" order="S"/>
                  <bond atomRefs2="a60 a172" order="S"/>
                  <bond atomRefs2="a60 a188" order="S"/>
                  <bond atomRefs2="a60 a176" order="S"/>
                  <bond atomRefs2="a60 a190" order="S"/>
                  <bond atomRefs2="a61 a170" order="S"/>
                  <bond atomRefs2="a61 a186" order="S"/>
                  <bond atomRefs2="a61 a173" order="S"/>
                  <bond atomRefs2="a61 a194" order="S"/>
                  <bond atomRefs2="a61 a195" order="S"/>
                  <bond atomRefs2="a61 a181" order="S"/>
                  <bond atomRefs2="a62 a174" order="S"/>
                  <bond atomRefs2="a62 a192" order="S"/>
                  <bond atomRefs2="a62 a146" order="S"/>
                  <bond atomRefs2="a63 a183" order="S"/>
                  <bond atomRefs2="a63 a175" order="S"/>
                  <bond atomRefs2="a63 a189" order="S"/>
                  <bond atomRefs2="a63 a147" order="S"/>
                  <bond atomRefs2="a63 a172" order="S"/>
                  <bond atomRefs2="a63 a188" order="S"/>
                  <bond atomRefs2="a63 a161" order="S"/>
                  <bond atomRefs2="a64 a176" order="S"/>
                  <bond atomRefs2="a64 a190" order="S"/>
                  <bond atomRefs2="a64 a148" order="S"/>
                  <bond atomRefs2="a64 a184" order="S"/>
                  <bond atomRefs2="a64 a162" order="S"/>
                  <bond atomRefs2="a173 a195" order="S"/>
                  <bond atomRefs2="a193 a196" order="S"/>
                  <bond atomRefs2="a193 a195" order="S"/>
                  <bond atomRefs2="a194 a195" order="S"/>
               </bondArray>
               <formula concise="HInO130Zr64">
                  <atomArray count="1 1 130 64" elementType="H In O Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8033.075999999966</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1562.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Zr_sv 04Jan2005|PAW_PBE O 08Apr2002|PAW_PBE In_d 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Zr O In H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">91.22 16.00114 .82 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">12.00 6.00 13.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">64 130 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                  <bond atomRefs2="a51 a179" order="S"/>
                  <bond atomRefs2="a51 a175" order="S"/>
                  <bond atomRefs2="a52 a168" order="S"/>
                  <bond atomRefs2="a52 a164" order="S"/>
                  <bond atomRefs2="a52 a184" order="S"/>
                  <bond atomRefs2="a52 a160" order="S"/>
                  <bond atomRefs2="a52 a180" order="S"/>
                  <bond atomRefs2="a52 a176" order="S"/>
                  <bond atomRefs2="a53 a177" order="S"/>
                  <bond atomRefs2="a53 a153" order="S"/>
                  <bond atomRefs2="a53 a187" order="S"/>
                  <bond atomRefs2="a54 a166" order="S"/>
                  <bond atomRefs2="a54 a161" order="S"/>
                  <bond atomRefs2="a54 a154" order="S"/>
                  <bond atomRefs2="a54 a178" order="S"/>
                  <bond atomRefs2="a54 a170" order="S"/>
                  <bond atomRefs2="a54 a181" order="S"/>
                  <bond atomRefs2="a54 a188" order="S"/>
                  <bond atomRefs2="a55 a167" order="S"/>
                  <bond atomRefs2="a55 a179" order="S"/>
                  <bond atomRefs2="a55 a155" order="S"/>
                  <bond atomRefs2="a56 a183" order="S"/>
                  <bond atomRefs2="a56 a168" order="S"/>
                  <bond atomRefs2="a56 a156" order="S"/>
                  <bond atomRefs2="a56 a180" order="S"/>
                  <bond atomRefs2="a56 a163" order="S"/>
                  <bond atomRefs2="a57 a149" order="S"/>
                  <bond atomRefs2="a57 a185" order="S"/>
                  <bond atomRefs2="a57 a169" order="S"/>
                  <bond atomRefs2="a57 a193" order="S"/>
                  <bond atomRefs2="a57 a173" order="S"/>
                  <bond atomRefs2="a57 a195" order="S"/>
                  <bond atomRefs2="a57 a177" order="S"/>
                  <bond atomRefs2="a58 a174" order="S"/>
                  <bond atomRefs2="a58 a192" order="S"/>
                  <bond atomRefs2="a58 a170" order="S"/>
                  <bond atomRefs2="a58 a186" order="S"/>
                  <bond atomRefs2="a58 a150" order="S"/>
                  <bond atomRefs2="a59 a151" order="S"/>
                  <bond atomRefs2="a59 a171" order="S"/>
                  <bond atomRefs2="a59 a187" order="S"/>
                  <bond atomRefs2="a59 a175" order="S"/>
                  <bond atomRefs2="a59 a179" order="S"/>
                  <bond atomRefs2="a59 a165" order="S"/>
                  <bond atomRefs2="a60 a166" order="S"/>
                  <bond atomRefs2="a60 a172" order="S"/>
                  <bond atomRefs2="a60 a188" order="S"/>
                  <bond atomRefs2="a60 a176" order="S"/>
                  <bond atomRefs2="a60 a190" order="S"/>
                  <bond atomRefs2="a60 a180" order="S"/>
                  <bond atomRefs2="a61 a170" order="S"/>
                  <bond atomRefs2="a61 a186" order="S"/>
                  <bond atomRefs2="a61 a173" order="S"/>
                  <bond atomRefs2="a61 a194" order="S"/>
                  <bond atomRefs2="a61 a195" order="S"/>
                  <bond atomRefs2="a61 a181" order="S"/>
                  <bond atomRefs2="a62 a174" order="S"/>
                  <bond atomRefs2="a62 a192" order="S"/>
                  <bond atomRefs2="a62 a146" order="S"/>
                  <bond atomRefs2="a63 a183" order="S"/>
                  <bond atomRefs2="a63 a175" order="S"/>
                  <bond atomRefs2="a63 a189" order="S"/>
                  <bond atomRefs2="a63 a147" order="S"/>
                  <bond atomRefs2="a63 a172" order="S"/>
                  <bond atomRefs2="a63 a188" order="S"/>
                  <bond atomRefs2="a63 a161" order="S"/>
                  <bond atomRefs2="a64 a176" order="S"/>
                  <bond atomRefs2="a64 a190" order="S"/>
                  <bond atomRefs2="a64 a148" order="S"/>
                  <bond atomRefs2="a64 a184" order="S"/>
                  <bond atomRefs2="a64 a162" order="S"/>
                  <bond atomRefs2="a173 a195" order="S"/>
                  <bond atomRefs2="a193 a196" order="S"/>
                  <bond atomRefs2="a193 a195" order="S"/>
                  <bond atomRefs2="a194 a195" order="S"/>
               </bondArray>
               <formula concise="HInO130Zr64">
                  <atomArray count="1 1 130 64" elementType="H In O Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8033.075999999966</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
