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                  <bond atomRefs2="a134 a140" order="S"/>
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                  <bond atomRefs2="a136 a137" order="S"/>
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                  <bond atomRefs2="a153 a157" order="S"/>
                  <bond atomRefs2="a153 a174" order="S"/>
                  <bond atomRefs2="a154 a174" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a155 a162" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a156 a170" order="S"/>
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                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a156 a168" order="S"/>
                  <bond atomRefs2="a157 a169" order="S"/>
                  <bond atomRefs2="a157 a174" order="S"/>
                  <bond atomRefs2="a157 a176" order="S"/>
                  <bond atomRefs2="a157 a162" order="S"/>
                  <bond atomRefs2="a157 a168" order="S"/>
                  <bond atomRefs2="a158 a161" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a158 a160" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a159 a163" order="S"/>
                  <bond atomRefs2="a159 a164" order="S"/>
                  <bond atomRefs2="a159 a166" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a160 a170" order="S"/>
                  <bond atomRefs2="a160 a171" order="S"/>
                  <bond atomRefs2="a161 a169" order="S"/>
                  <bond atomRefs2="a161 a172" order="S"/>
                  <bond atomRefs2="a161 a171" order="S"/>
                  <bond atomRefs2="a161 a170" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a169" order="S"/>
                  <bond atomRefs2="a162 a172" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 a171" order="S"/>
                  <bond atomRefs2="a164 a172" order="S"/>
                  <bond atomRefs2="a165 a172" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a169 a172" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a173 a175" order="S"/>
                  <bond atomRefs2="a174 a176" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
                  <bond atomRefs2="a175 a177" 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">-.3E-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">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="13.585033"
                        xFract="0.93419938"
                        y3="0.00979908"
                        yFract="0.00067385"
                        z3="3.95183"
                        zFract="0.17962864"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.382244"
                        xFract="0.0262857"
                        y3="10.9317"
                        yFract="0.75173813"
                        z3="1.73299"
                        zFract="0.07877227"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.36466"
                        xFract="0.09384331"
                        y3="4.33424"
                        yFract="0.29805186"
                        z3="1.12696"
                        zFract="0.05122545"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.00634953"
                        xFract="0.00043664"
                        y3="8.50076"
                        yFract="0.58457014"
                        z3="1.1476"
                        zFract="0.05216364"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.7674"
                        xFract="0.80920656"
                        y3="13.957292"
                        yFract="0.95979844"
                        z3="2.36199"
                        zFract="0.10736318"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.4867"
                        xFract="0.78990371"
                        y3="11.5423"
                        yFract="0.79372715"
                        z3="1.80579"
                        zFract="0.08208136"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="13.9018"
                        xFract="0.95598243"
                        y3="3.13927"
                        yFract="0.21587758"
                        z3="2.05339"
                        zFract="0.09333591"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.1801"
                        xFract="0.83758662"
                        y3="4.8964"
                        yFract="0.33670981"
                        z3="1.44332"
                        zFract="0.06560545"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.3360"
                        xFract="0.91707417"
                        y3="12.1685"
                        yFract="0.83678892"
                        z3="3.29132"
                        zFract="0.14960545"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.6223"
                        xFract="0.93676211"
                        y3="0.719211"
                        yFract="0.04945785"
                        z3="1.48955"
                        zFract="0.06770682"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="14.1878"
                        xFract="0.97564974"
                        y3="6.07948"
                        yFract="0.41806644"
                        z3="0.567974"
                        zFract="0.025817"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.9934"
                        xFract="0.89351466"
                        y3="9.73397"
                        yFract="0.66937406"
                        z3="2.67791"
                        zFract="0.12172318"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.686521"
                        xFract="0.04720986"
                        y3="13.3791"
                        yFract="0.92003802"
                        z3="2.3128"
                        zFract="0.10512727"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.996659"
                        xFract="0.06853706"
                        y3="1.28086"
                        yFract="0.08808066"
                        z3="2.86976"
                        zFract="0.13044364"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.71276"
                        xFract="0.11778104"
                        y3="6.72071"
                        yFract="0.46216179"
                        z3="1.77539"
                        zFract="0.08069955"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.09497"
                        xFract="0.1440644"
                        y3="9.12571"
                        yFract="0.62754596"
                        z3="2.35517"
                        zFract="0.10705318"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.74233"
                        xFract="0.18858128"
                        y3="14.53412884"
                        yFract="0.99946567"
                        z3="1.51396"
                        zFract="0.06881636"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.4543"
                        xFract="0.16877438"
                        y3="11.5240"
                        yFract="0.79246871"
                        z3="2.93793"
                        zFract="0.13354227"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.01333"
                        xFract="0.20721709"
                        y3="2.46925"
                        yFract="0.16980244"
                        z3="1.9086"
                        zFract="0.08675455"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.83114"
                        xFract="0.26345527"
                        y3="7.8373"
                        yFract="0.53894612"
                        z3="0.956248"
                        zFract="0.04346582"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.7368"
                        xFract="0.32573462"
                        y3="0.519601"
                        yFract="0.0357313"
                        z3="2.86926"
                        zFract="0.13042091"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.66858"
                        xFract="0.45857697"
                        y3="1.72875"
                        yFract="0.11888062"
                        z3="1.9997"
                        zFract="0.09089545"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="7.00592"
                        xFract="0.48177477"
                        y3="4.17006"
                        yFract="0.28676172"
                        z3="2.56836"
                        zFract="0.11674364"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.21911"
                        xFract="0.29013473"
                        y3="10.2370"
                        yFract="0.70396583"
                        z3="1.58425"
                        zFract="0.07201136"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="8.05012"
                        xFract="0.55358107"
                        y3="12.110779"
                        yFract="0.83281963"
                        z3="2.07229"
                        zFract="0.094195"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.71717"
                        xFract="0.53068516"
                        y3="9.68381"
                        yFract="0.66592472"
                        z3="1.44916"
                        zFract="0.06587091"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.55232"
                        xFract="0.58811576"
                        y3="2.96975"
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                  <bond atomRefs2="a143 a147" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a149" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a149" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a145 a153" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a150" order="S"/>
                  <bond atomRefs2="a146 a167" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a148 a154" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a152" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a148 a156" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a152" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a150 a167" order="S"/>
                  <bond atomRefs2="a150 a168" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a160" order="S"/>
                  <bond atomRefs2="a152 a156" order="S"/>
                  <bond atomRefs2="a152 a170" order="S"/>
                  <bond atomRefs2="a152 a158" order="S"/>
                  <bond atomRefs2="a153 a167" order="S"/>
                  <bond atomRefs2="a153 a168" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a157" order="S"/>
                  <bond atomRefs2="a153 a174" order="S"/>
                  <bond atomRefs2="a154 a174" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a155 a162" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a156 a170" order="S"/>
                  <bond atomRefs2="a156 a169" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a156 a168" order="S"/>
                  <bond atomRefs2="a157 a169" order="S"/>
                  <bond atomRefs2="a157 a174" order="S"/>
                  <bond atomRefs2="a157 a176" order="S"/>
                  <bond atomRefs2="a157 a162" order="S"/>
                  <bond atomRefs2="a157 a168" order="S"/>
                  <bond atomRefs2="a158 a161" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a158 a160" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a159 a163" order="S"/>
                  <bond atomRefs2="a159 a164" order="S"/>
                  <bond atomRefs2="a159 a166" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a160 a170" order="S"/>
                  <bond atomRefs2="a160 a171" order="S"/>
                  <bond atomRefs2="a161 a169" order="S"/>
                  <bond atomRefs2="a161 a172" order="S"/>
                  <bond atomRefs2="a161 a171" order="S"/>
                  <bond atomRefs2="a161 a170" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a169" order="S"/>
                  <bond atomRefs2="a162 a172" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 a171" order="S"/>
                  <bond atomRefs2="a164 a172" order="S"/>
                  <bond atomRefs2="a165 a172" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a169 a172" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a173 a175" order="S"/>
                  <bond atomRefs2="a174 a176" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
                  <bond atomRefs2="a175 a177" 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>
