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                  <bond atomRefs2="a132 a162" order="S"/>
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                  <bond atomRefs2="a134 a152" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a150" order="S"/>
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                  <bond atomRefs2="a135 a150" order="S"/>
                  <bond atomRefs2="a135 a165" order="S"/>
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                  <bond atomRefs2="a136 a150" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
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                  <bond atomRefs2="a138 a143" order="S"/>
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                  <bond atomRefs2="a138 a140" order="S"/>
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                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
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                  <bond atomRefs2="a143 a160" order="S"/>
                  <bond atomRefs2="a143 a154" order="S"/>
                  <bond atomRefs2="a143 a161" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a155" order="S"/>
                  <bond atomRefs2="a145 a156" order="S"/>
                  <bond atomRefs2="a145 a148" order="S"/>
                  <bond atomRefs2="a145 a158" order="S"/>
                  <bond atomRefs2="a145 a151" order="S"/>
                  <bond atomRefs2="a146 a162" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a163" order="S"/>
                  <bond atomRefs2="a146 a148" order="S"/>
                  <bond atomRefs2="a146 a151" order="S"/>
                  <bond atomRefs2="a146 a165" order="S"/>
                  <bond atomRefs2="a147 a162" order="S"/>
                  <bond atomRefs2="a147 a154" order="S"/>
                  <bond atomRefs2="a147 a161" order="S"/>
                  <bond atomRefs2="a147 a155" order="S"/>
                  <bond atomRefs2="a147 a156" order="S"/>
                  <bond atomRefs2="a147 a163" order="S"/>
                  <bond atomRefs2="a147 a168" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a149 a158" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a151 a158" order="S"/>
                  <bond atomRefs2="a151 a165" order="S"/>
                  <bond atomRefs2="a151 a156" order="S"/>
                  <bond atomRefs2="a151 a163" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a161" order="S"/>
                  <bond atomRefs2="a154 a168" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a169" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a156 a163" order="S"/>
                  <bond atomRefs2="a156 a168" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a157 a166" order="S"/>
                  <bond atomRefs2="a157 a169" order="S"/>
                  <bond atomRefs2="a157 a168" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a169" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a161 a168" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a170" order="S"/>
                  <bond atomRefs2="a163 a168" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a164 a170" order="S"/>
                  <bond atomRefs2="a166 a168" order="S"/>
                  <bond atomRefs2="a166 a171" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a167 a171" order="S"/>
                  <bond atomRefs2="a167 a172" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a168 a171" order="S"/>
                  <bond atomRefs2="a168 a170" order="S"/>
                  <bond atomRefs2="a169 a171" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a170 a172" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a173 a175" order="S"/>
                  <bond atomRefs2="a174 a177" order="S"/>
                  <bond atomRefs2="a174 a176" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu172O">
                  <atomArray count="2 2 172 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10969.932800000026</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">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</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">1908.0000</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">0.03</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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 Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 16.00 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 6.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">172 1 2 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.20165"
                        xFract="0.01386683"
                        y3="14.099266"
                        yFract="0.96956154"
                        z3="2.37787"
                        zFract="0.108085"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.941279"
                        xFract="0.82116366"
                        y3="11.3047"
                        yFract="0.77738815"
                        z3="0.804477"
                        zFract="0.03656714"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="12.816479"
                        xFract="0.88134837"
                        y3="2.84005"
                        yFract="0.19530118"
                        z3="0.77075"
                        zFract="0.03503409"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.507242"
                        xFract="0.03488141"
                        y3="8.0191"
                        yFract="0.55144792"
                        z3="1.93131"
                        zFract="0.08778682"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.27663"
                        xFract="0.56915744"
                        y3="1.02056"
                        yFract="0.07018066"
                        z3="1.58231"
                        zFract="0.07192318"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.7416"
                        xFract="0.73866556"
                        y3="8.92408"
                        yFract="0.61368051"
                        z3="1.31298"
                        zFract="0.05968091"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.6832"
                        xFract="0.73464958"
                        y3="3.88847"
                        yFract="0.26739768"
                        z3="2.13126"
                        zFract="0.09687545"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.8770"
                        xFract="0.74797659"
                        y3="6.59735"
                        yFract="0.45367871"
                        z3="2.41074"
                        zFract="0.10957909"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.7639"
                        xFract="0.74019906"
                        y3="10.9020"
                        yFract="0.74969576"
                        z3="2.87304"
                        zFract="0.13059273"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="10.5912"
                        xFract="0.72832303"
                        y3="1.7268"
                        yFract="0.11874653"
                        z3="0.792788"
                        zFract="0.03603582"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.8684"
                        xFract="0.88491881"
                        y3="5.02822"
                        yFract="0.34577465"
                        z3="1.98594"
                        zFract="0.09027"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.8092"
                        xFract="0.88084782"
                        y3="7.32931"
                        yFract="0.50401327"
                        z3="1.02796"
                        zFract="0.04672545"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="14.4763066"
                        xFract="0.99548942"
                        y3="11.7751"
                        yFract="0.80973606"
                        z3="1.4438"
                        zFract="0.06562727"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.363776"
                        xFract="0.02501571"
                        y3="1.40548"
                        yFract="0.09665038"
                        z3="0.799015"
                        zFract="0.03631886"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.346167"
                        xFract="0.0238048"
                        y3="5.82708"
                        yFract="0.4007097"
                        z3="0.737823"
                        zFract="0.03353741"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.38191"
                        xFract="0.16379635"
                        y3="9.83924"
                        yFract="0.67661314"
                        z3="1.6914"
                        zFract="0.07688182"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.27302"
                        xFract="0.15630833"
                        y3="14.052886"
                        yFract="0.96637214"
                        z3="1.03926"
                        zFract="0.04723909"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="4.15366"
                        xFract="0.28563395"
                        y3="11.6690"
                        yFract="0.8024399"
                        z3="1.57822"
                        zFract="0.07173727"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.48789"
                        xFract="0.17108426"
                        y3="3.21235"
                        yFract="0.22090306"
                        z3="0.572896"
                        zFract="0.02604073"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.64478"
                        xFract="0.18187308"
                        y3="7.51531"
                        yFract="0.51680389"
                        z3="0.666663"
                        zFract="0.03030286"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.50181"
                        xFract="0.30957511"
                        y3="13.5295"
                        yFract="0.93038055"
                        z3="0.111548"
                        zFract="0.00507036"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.35557"
                        xFract="0.29951865"
                        y3="1.29622"
                        yFract="0.08913691"
                        z3="1.00136"
                        zFract="0.04551636"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.6017"
                        xFract="0.31644423"
                        y3="5.02503"
                        yFract="0.34555528"
                        z3="0.551217"
                        zFract="0.02505532"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.59478"
                        xFract="0.31596836"
                        y3="9.33372"
                        yFract="0.64185015"
                        z3="0.52386"
                        zFract="0.02381182"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.10934"
                        xFract="0.42011982"
                        y3="1.33234"
                        yFract="0.09162077"
                        z3="2.87431"
                        zFract="0.13065045"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.29093"
                        xFract="0.43260719"
                        y3="11.4991"
                        yFract="0.79075642"
                        z3="0.432926"
                        zFract="0.01967845"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.31769"
                        xFract="0.43444739"
                        y3="2.99197"
                        yFract="0.20574823"
                        z3="1.06356"
                        zFract="0.04834364"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.29992"
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                  <bond atomRefs2="a143 a154" order="S"/>
                  <bond atomRefs2="a143 a161" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a155" order="S"/>
                  <bond atomRefs2="a145 a156" order="S"/>
                  <bond atomRefs2="a145 a148" order="S"/>
                  <bond atomRefs2="a145 a158" order="S"/>
                  <bond atomRefs2="a145 a151" order="S"/>
                  <bond atomRefs2="a146 a162" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a163" order="S"/>
                  <bond atomRefs2="a146 a148" order="S"/>
                  <bond atomRefs2="a146 a151" order="S"/>
                  <bond atomRefs2="a146 a165" order="S"/>
                  <bond atomRefs2="a147 a162" order="S"/>
                  <bond atomRefs2="a147 a154" order="S"/>
                  <bond atomRefs2="a147 a161" order="S"/>
                  <bond atomRefs2="a147 a155" order="S"/>
                  <bond atomRefs2="a147 a156" order="S"/>
                  <bond atomRefs2="a147 a163" order="S"/>
                  <bond atomRefs2="a147 a168" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a149 a158" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a151 a158" order="S"/>
                  <bond atomRefs2="a151 a165" order="S"/>
                  <bond atomRefs2="a151 a156" order="S"/>
                  <bond atomRefs2="a151 a163" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a161" order="S"/>
                  <bond atomRefs2="a154 a168" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a169" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a156 a163" order="S"/>
                  <bond atomRefs2="a156 a168" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a157 a166" order="S"/>
                  <bond atomRefs2="a157 a169" order="S"/>
                  <bond atomRefs2="a157 a168" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a169" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a161 a168" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a170" order="S"/>
                  <bond atomRefs2="a163 a168" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a164 a170" order="S"/>
                  <bond atomRefs2="a166 a168" order="S"/>
                  <bond atomRefs2="a166 a171" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a167 a171" order="S"/>
                  <bond atomRefs2="a167 a172" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a168 a171" order="S"/>
                  <bond atomRefs2="a168 a170" order="S"/>
                  <bond atomRefs2="a169 a171" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a170 a172" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a173 a175" order="S"/>
                  <bond atomRefs2="a174 a177" order="S"/>
                  <bond atomRefs2="a174 a176" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu172O">
                  <atomArray count="2 2 172 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10969.932800000026</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
