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                  <bond atomRefs2="a111 a150" order="S"/>
                  <bond atomRefs2="a111 a149" order="S"/>
                  <bond atomRefs2="a112 a130" order="S"/>
                  <bond atomRefs2="a112 a129" order="S"/>
                  <bond atomRefs2="a112 a132" order="S"/>
                  <bond atomRefs2="a113 a126" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a113 a124" order="S"/>
                  <bond atomRefs2="a113 a115" order="S"/>
                  <bond atomRefs2="a113 a127" order="S"/>
                  <bond atomRefs2="a114 a126" order="S"/>
                  <bond atomRefs2="a114 a124" order="S"/>
                  <bond atomRefs2="a114 a117" order="S"/>
                  <bond atomRefs2="a114 a123" order="S"/>
                  <bond atomRefs2="a114 a121" order="S"/>
                  <bond atomRefs2="a115 a128" order="S"/>
                  <bond atomRefs2="a115 a126" order="S"/>
                  <bond atomRefs2="a115 a127" order="S"/>
                  <bond atomRefs2="a116 a120" order="S"/>
                  <bond atomRefs2="a116 a136" order="S"/>
                  <bond atomRefs2="a116 a156" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a119" order="S"/>
                  <bond atomRefs2="a116 a155" order="S"/>
                  <bond atomRefs2="a116 a123" order="S"/>
                  <bond atomRefs2="a117 a155" order="S"/>
                  <bond atomRefs2="a117 a135" order="S"/>
                  <bond atomRefs2="a117 a123" order="S"/>
                  <bond atomRefs2="a117 a124" order="S"/>
                  <bond atomRefs2="a117 a120" order="S"/>
                  <bond atomRefs2="a117 a121" order="S"/>
                  <bond atomRefs2="a118 a120" order="S"/>
                  <bond atomRefs2="a118 a156" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a135" order="S"/>
                  <bond atomRefs2="a119 a145" order="S"/>
                  <bond atomRefs2="a119 a122" order="S"/>
                  <bond atomRefs2="a119 a151" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a135" order="S"/>
                  <bond atomRefs2="a122 a144" order="S"/>
                  <bond atomRefs2="a123 a155" order="S"/>
                  <bond atomRefs2="a123 a158" order="S"/>
                  <bond atomRefs2="a123 a159" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a137" order="S"/>
                  <bond atomRefs2="a123 a139" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a133" order="S"/>
                  <bond atomRefs2="a125 a127" order="S"/>
                  <bond atomRefs2="a125 a153" order="S"/>
                  <bond atomRefs2="a125 a133" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a125 a134" order="S"/>
                  <bond atomRefs2="a125 a152" order="S"/>
                  <bond atomRefs2="a126 a140" order="S"/>
                  <bond atomRefs2="a126 a159" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a160" order="S"/>
                  <bond atomRefs2="a126 a139" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a160" order="S"/>
                  <bond atomRefs2="a128 a142" order="S"/>
                  <bond atomRefs2="a128 a160" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a129 a135" order="S"/>
                  <bond atomRefs2="a130 a161" order="S"/>
                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a130 a162" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a135" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a157" order="S"/>
                  <bond atomRefs2="a134 a152" order="S"/>
                  <bond atomRefs2="a134 a162" order="S"/>
                  <bond atomRefs2="a135 a155" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a156" order="S"/>
                  <bond atomRefs2="a136 a145" order="S"/>
                  <bond atomRefs2="a136 a146" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a136 a158" order="S"/>
                  <bond atomRefs2="a137 a168" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a170" order="S"/>
                  <bond atomRefs2="a137 a159" order="S"/>
                  <bond atomRefs2="a137 a169" order="S"/>
                  <bond atomRefs2="a137 a166" order="S"/>
                  <bond atomRefs2="a137 a158" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a170" order="S"/>
                  <bond atomRefs2="a138 a147" order="S"/>
                  <bond atomRefs2="a138 a148" order="S"/>
                  <bond atomRefs2="a138 a146" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a159" order="S"/>
                  <bond atomRefs2="a140 a143" order="S"/>
                  <bond atomRefs2="a140 a153" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a141 a147" order="S"/>
                  <bond atomRefs2="a141 a149" order="S"/>
                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a160" order="S"/>
                  <bond atomRefs2="a142 a154" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a151" order="S"/>
                  <bond atomRefs2="a145 a151" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a164" order="S"/>
                  <bond atomRefs2="a145 a156" order="S"/>
                  <bond atomRefs2="a146 a164" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a151 a156" order="S"/>
                  <bond atomRefs2="a152 a157" order="S"/>
                  <bond atomRefs2="a152 a162" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a160" order="S"/>
                  <bond atomRefs2="a153 a159" order="S"/>
                  <bond atomRefs2="a154 a160" order="S"/>
                  <bond atomRefs2="a155 a165" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a157 a165" order="S"/>
                  <bond atomRefs2="a157 a162" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a158 a165" order="S"/>
                  <bond atomRefs2="a158 a166" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a166 a169" order="S"/>
                  <bond atomRefs2="a167 a171" order="S"/>
                  <bond atomRefs2="a167 a170" order="S"/>
                  <bond atomRefs2="a168 a172" order="S"/>
                  <bond atomRefs2="a168 a170" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a169 a173" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu163O4">
                  <atomArray count="3 3 163 4" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10458.027700000026</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">1832.0000</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">163 4 3 3</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="0.969092"
                        xFract="0.06664137"
                        y3="1.18261"
                        yFract="0.08132432"
                        z3="1.57684"
                        zFract="0.07167455"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.33404"
                        xFract="0.09173767"
                        y3="13.0883"
                        yFract="0.90004063"
                        z3="1.73486"
                        zFract="0.07885727"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.240899"
                        xFract="0.91053438"
                        y3="2.29809"
                        yFract="0.15803232"
                        z3="1.94895"
                        zFract="0.08858864"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="13.324809"
                        xFract="0.9163046"
                        y3="4.99013"
                        yFract="0.34315532"
                        z3="1.83991"
                        zFract="0.08363227"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.7778"
                        xFract="0.80992173"
                        y3="14.20963"
                        yFract="0.97715092"
                        z3="4.43414"
                        zFract="0.20155182"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.8538"
                        xFract="0.81514801"
                        y3="12.4796"
                        yFract="0.85818228"
                        z3="2.13514"
                        zFract="0.09705182"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="9.06503"
                        xFract="0.62337319"
                        y3="2.08892"
                        yFract="0.14364836"
                        z3="2.76213"
                        zFract="0.12555136"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.1646"
                        xFract="0.76775392"
                        y3="6.63485"
                        yFract="0.45625747"
                        z3="1.09674"
                        zFract="0.04985182"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.6826"
                        xFract="0.94090875"
                        y3="14.1922"
                        yFract="0.97595232"
                        z3="2.34744"
                        zFract="0.10670182"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.3832"
                        xFract="0.78278635"
                        y3="0.454208"
                        yFract="0.03123444"
                        z3="1.86952"
                        zFract="0.08497818"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="11.1265"
                        xFract="0.76513391"
                        y3="3.72421"
                        yFract="0.25610204"
                        z3="1.9053"
                        zFract="0.08660455"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.5329"
                        xFract="0.86184755"
                        y3="9.97268"
                        yFract="0.68578939"
                        z3="2.18696"
                        zFract="0.09940727"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.45896"
                        xFract="0.23786164"
                        y3="11.8199"
                        yFract="0.81281681"
                        z3="1.27858"
                        zFract="0.05811727"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.2822"
                        xFract="0.0881728"
                        y3="2.23331"
                        yFract="0.1535776"
                        z3="4.80392"
                        zFract="0.21836"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.890463"
                        xFract="0.0612343"
                        y3="3.50021"
                        yFract="0.24069827"
                        z3="2.6239"
                        zFract="0.11926818"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.525057"
                        xFract="0.03610649"
                        y3="7.78552"
                        yFract="0.53538537"
                        z3="1.03918"
                        zFract="0.04723545"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.34235"
                        xFract="0.36737637"
                        y3="13.280569"
                        yFract="0.91326236"
                        z3="0.565496"
                        zFract="0.02570436"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.33544"
                        xFract="0.16060076"
                        y3="9.53074"
                        yFract="0.65539858"
                        z3="1.33665"
                        zFract="0.06075682"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.99296"
                        xFract="0.20581631"
                        y3="4.59627"
                        yFract="0.31607082"
                        z3="1.88634"
                        zFract="0.08574273"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.76748"
                        xFract="0.19031077"
                        y3="7.03557"
                        yFract="0.4838137"
                        z3="1.56734"
                        zFract="0.07124273"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.70983"
                        xFract="0.39264679"
                        y3="10.7843"
                        yFract="0.7416019"
                        z3="0.787351"
                        zFract="0.03578868"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.92212"
                        xFract="0.47601211"
                        y3="1.64232"
                        yFract="0.11293711"
                        z3="1.50762"
                        zFract="0.06852818"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.94132"
                        xFract="0.33979881"
                        y3="5.96538"
                        yFract="0.41022015"
                        z3="0.984281"
                        zFract="0.04474005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.63553"
                        xFract="0.31877061"
                        y3="8.50962"
                        yFract="0.58517942"
                        z3="0.75832"
                        zFract="0.03446909"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.39067"
                        xFract="0.5082328"
                        y3="13.692016"
                        yFract="0.94155626"
                        z3="1.86109"
                        zFract="0.084595"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.82548"
                        xFract="0.53813329"
                        y3="11.2007"
                        yFract="0.7702364"
                        z3="2.11709"
                        zFract="0.09623136"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.1327"
                        xFract="0.49049302"
                        y3="4.87701"
                        yFract="0.33537642"
                        z3="0.436764"
                        zFract="0.01985291"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.83656"
                        xFract="0.47012842"
                        y3="7.43197"
                        yFract="0.51107287"
                        z3="0.194708"
                        zFract="0.00885036"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.61284"
                        xFract="0.66104434"
                        y3="12.7278"
                        yFract="0.8752502"
                        z3="1.29103"
                        zFract="0.05868318"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.11951"
                        xFract="0.62711961"
                        y3="0.567474"
                        yFract="0.03902338"
                        z3="0.893893"
                        zFract="0.0406315"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.01444"
                        xFract="0.61989428"
                        y3="6.36949"
                        yFract="0.43800951"
                        z3="21.713937"
                        zFract="0.98699714"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="10.1261"
                        xFract="0.69633959"
                        y3="10.2769"
                        yFract="0.70670963"
                        z3="1.65544"
                        zFract="0.07524727"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.38767"
                        xFract="0.09542564"
                        y3="0.071201"
                        yFract="0.00489627"
                        z3="3.6770"
                        zFract="0.16713636"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="14.0396"
                        xFract="0.9654585"
                        y3="0.790299"
                        yFract="0.05434634"
                        z3="6.58602"
                        zFract="0.29936455"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.319449"
                        xFract="0.91593601"
                        y3="3.79448"
                        yFract="0.26093428"
                        z3="4.00511"
                        zFract="0.18205045"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.286136"
                        xFract="0.01967666"
                        y3="9.32034"
                        yFract="0.64093005"
                        z3="2.90493"
                        zFract="0.13204227"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.3170"
                        xFract="0.84700079"
                        y3="11.4486"
                        yFract="0.7872837"
                        z3="4.29107"
                        zFract="0.19504864"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="9.61753"
                        xFract="0.66136685"
                        y3="1.01427"
                        yFract="0.06974811"
                        z3="5.4020"
                        zFract="0.24554545"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.23435"
                        xFract="0.63501679"
                        y3="5.28416"
                        yFract="0.36337482"
                        z3="1.84557"
                        zFract="0.08388955"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.9146"
                        xFract="0.75056222"
                        y3="8.32137"
                        yFract="0.57223407"
                        z3="3.04874"
                        zFract="0.13857909"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.6752"
                        xFract="0.94039987"
                        y3="1.29714"
                        yFract="0.08920018"
                        z3="4.17246"
                        zFract="0.18965727"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="14.1832"
                        xFract="0.97533341"
                        y3="11.7469"
                        yFract="0.80779684"
                        z3="2.72585"
                        zFract="0.12390227"/>
                  <atom elementType="Cu"
                        id="a43"
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         </module>
      </module>
   </module>
</module>
