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                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
                  <bond atomRefs2="a117 a130" order="S"/>
                  <bond atomRefs2="a117 a128" order="S"/>
                  <bond atomRefs2="a117 a120" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a120" order="S"/>
                  <bond atomRefs2="a118 a140" order="S"/>
                  <bond atomRefs2="a119 a128" order="S"/>
                  <bond atomRefs2="a119 a140" order="S"/>
                  <bond atomRefs2="a119 a150" order="S"/>
                  <bond atomRefs2="a119 a124" order="S"/>
                  <bond atomRefs2="a120 a130" order="S"/>
                  <bond atomRefs2="a120 a128" order="S"/>
                  <bond atomRefs2="a120 a154" order="S"/>
                  <bond atomRefs2="a120 a141" order="S"/>
                  <bond atomRefs2="a121 a125" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a144" order="S"/>
                  <bond atomRefs2="a121 a143" order="S"/>
                  <bond atomRefs2="a122 a125" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a123 a167" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a133" order="S"/>
                  <bond atomRefs2="a123 a129" order="S"/>
                  <bond atomRefs2="a123 a126" order="S"/>
                  <bond atomRefs2="a124 a139" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a129" order="S"/>
                  <bond atomRefs2="a124 a147" order="S"/>
                  <bond atomRefs2="a124 a150" order="S"/>
                  <bond atomRefs2="a125 a144" order="S"/>
                  <bond atomRefs2="a125 a146" order="S"/>
                  <bond atomRefs2="a125 a133" order="S"/>
                  <bond atomRefs2="a125 a147" order="S"/>
                  <bond atomRefs2="a125 a155" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a132" order="S"/>
                  <bond atomRefs2="a127 a134" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a128 a140" order="S"/>
                  <bond atomRefs2="a128 a150" order="S"/>
                  <bond atomRefs2="a128 a154" order="S"/>
                  <bond atomRefs2="a128 a151" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a129 a147" order="S"/>
                  <bond atomRefs2="a129 a158" order="S"/>
                  <bond atomRefs2="a129 a150" order="S"/>
                  <bond atomRefs2="a129 a151" order="S"/>
                  <bond atomRefs2="a131 a154" order="S"/>
                  <bond atomRefs2="a131 a141" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a132 a154" order="S"/>
                  <bond atomRefs2="a132 a151" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a133 a156" order="S"/>
                  <bond atomRefs2="a133 a155" order="S"/>
                  <bond atomRefs2="a133 a171" order="S"/>
                  <bond atomRefs2="a133 a147" order="S"/>
                  <bond atomRefs2="a134 a158" order="S"/>
                  <bond atomRefs2="a134 a151" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a143" order="S"/>
                  <bond atomRefs2="a136 a146" order="S"/>
                  <bond atomRefs2="a136 a145" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a137 a142" order="S"/>
                  <bond atomRefs2="a137 a143" order="S"/>
                  <bond atomRefs2="a137 a145" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a146" order="S"/>
                  <bond atomRefs2="a139 a150" order="S"/>
                  <bond atomRefs2="a140 a150" order="S"/>
                  <bond atomRefs2="a140 a154" order="S"/>
                  <bond atomRefs2="a140 a152" order="S"/>
                  <bond atomRefs2="a141 a154" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a149" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a155" order="S"/>
                  <bond atomRefs2="a145 a149" order="S"/>
                  <bond atomRefs2="a145 a161" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a148" order="S"/>
                  <bond atomRefs2="a147 a155" order="S"/>
                  <bond atomRefs2="a147 a157" order="S"/>
                  <bond atomRefs2="a147 a158" order="S"/>
                  <bond atomRefs2="a147 a153" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a148 a162" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a149 a161" order="S"/>
                  <bond atomRefs2="a149 a155" order="S"/>
                  <bond atomRefs2="a149 a157" order="S"/>
                  <bond atomRefs2="a149 a164" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a158" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a152 a163" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a158" order="S"/>
                  <bond atomRefs2="a153 a159" order="S"/>
                  <bond atomRefs2="a153 a157" order="S"/>
                  <bond atomRefs2="a153 a163" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a160" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a157 a166" order="S"/>
                  <bond atomRefs2="a157 a164" order="S"/>
                  <bond atomRefs2="a157 a160" order="S"/>
                  <bond atomRefs2="a157 a165" order="S"/>
                  <bond atomRefs2="a157 a162" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a158 a160" order="S"/>
                  <bond atomRefs2="a159 a166" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a163" order="S"/>
                  <bond atomRefs2="a160 a166" order="S"/>
                  <bond atomRefs2="a160 a165" order="S"/>
                  <bond atomRefs2="a162 a166" order="S"/>
                  <bond atomRefs2="a163 a166" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a167 a170" order="S"/>
                  <bond atomRefs2="a168 a172" order="S"/>
                  <bond atomRefs2="a168 a171" order="S"/>
                  <bond atomRefs2="a169 a173" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a169 a171" order="S"/>
                  <bond atomRefs2="a170 a174" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu166O2">
                  <atomArray count="3 3 166 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10616.666900000026</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">1853.0000</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">166 2 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="0.313292"
                        xFract="0.02154409"
                        y3="14.097579"
                        yFract="0.96944553"
                        z3="1.19494"
                        zFract="0.05431545"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.919471"
                        xFract="0.95719761"
                        y3="10.6422"
                        yFract="0.73183014"
                        z3="21.9864419"
                        zFract="0.99938372"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.18065"
                        xFract="0.08118953"
                        y3="3.57877"
                        yFract="0.2461006"
                        z3="1.26964"
                        zFract="0.05771091"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.422702"
                        xFract="0.02906787"
                        y3="5.88979"
                        yFract="0.40502207"
                        z3="0.93539"
                        zFract="0.04251773"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.4269"
                        xFract="0.85455827"
                        y3="0.106092"
                        yFract="0.00729561"
                        z3="2.15268"
                        zFract="0.09784909"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.8594"
                        xFract="0.74676629"
                        y3="10.8145"
                        yFract="0.74367866"
                        z3="1.09926"
                        zFract="0.04996636"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.7134"
                        xFract="0.80549315"
                        y3="2.26001"
                        yFract="0.15541368"
                        z3="0.856932"
                        zFract="0.03895145"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.4418"
                        xFract="0.71804927"
                        y3="6.96665"
                        yFract="0.47907429"
                        z3="0.574681"
                        zFract="0.02612186"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.7627"
                        xFract="0.87765016"
                        y3="12.4948"
                        yFract="0.85922753"
                        z3="1.07575"
                        zFract="0.04889773"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="14.0645"
                        xFract="0.96717079"
                        y3="1.8102"
                        yFract="0.12448168"
                        z3="1.66283"
                        zFract="0.07558318"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.3461"
                        xFract="0.91776872"
                        y3="4.10107"
                        yFract="0.2820175"
                        z3="1.54545"
                        zFract="0.07024773"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.2132"
                        xFract="0.8398628"
                        y3="8.84134"
                        yFract="0.60799074"
                        z3="0.192563"
                        zFract="0.00875286"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.16349"
                        xFract="0.1487763"
                        y3="13.7310"
                        yFract="0.94423706"
                        z3="2.8199"
                        zFract="0.12817727"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.7459"
                        xFract="0.12005997"
                        y3="1.70622"
                        yFract="0.11733131"
                        z3="2.72852"
                        zFract="0.12402364"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.8423"
                        xFract="0.1954559"
                        y3="5.41802"
                        yFract="0.37257995"
                        z3="1.13864"
                        zFract="0.05175636"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.07682"
                        xFract="0.14281629"
                        y3="7.54559"
                        yFract="0.51888615"
                        z3="0.113806"
                        zFract="0.005173"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.17225"
                        xFract="0.21814551"
                        y3="0.569076"
                        yFract="0.03913354"
                        z3="1.00755"
                        zFract="0.04579773"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.75935"
                        xFract="0.25851851"
                        y3="9.20364"
                        yFract="0.63290496"
                        z3="21.4865"
                        zFract="0.97665909"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.52879"
                        xFract="0.24266363"
                        y3="3.10099"
                        yFract="0.21324519"
                        z3="1.84624"
                        zFract="0.08392"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="4.60915"
                        xFract="0.31695654"
                        y3="7.19513"
                        yFract="0.49478613"
                        z3="0.646518"
                        zFract="0.02938718"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="8.59233"
                        xFract="0.59086712"
                        y3="12.6721"
                        yFract="0.87141989"
                        z3="1.65461"
                        zFract="0.07520955"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.83786"
                        xFract="0.40145101"
                        y3="0.591535"
                        yFract="0.04067797"
                        z3="1.62291"
                        zFract="0.07376864"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.22725"
                        xFract="0.35946131"
                        y3="4.96103"
                        yFract="0.34115421"
                        z3="1.57133"
                        zFract="0.07142409"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.48715"
                        xFract="0.3773338"
                        y3="8.72259"
                        yFract="0.59982469"
                        z3="2.46019"
                        zFract="0.11182682"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="8.1029"
                        xFract="0.55721058"
                        y3="0.452212"
                        yFract="0.03109718"
                        z3="2.57773"
                        zFract="0.11716955"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.97945"
                        xFract="0.47995451"
                        y3="10.6982"
                        yFract="0.73568108"
                        z3="2.00841"
                        zFract="0.09129136"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.47241"
                        xFract="0.5138538"
                        y3="2.6593"
                        yFract="0.18287158"
                        z3="1.38344"
                        zFract="0.06288364"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.01321"
                        xFract="0.48227608"
                        y3="6.9373"
                        yFract="0.47705599"
                        z3="1.48766"
                        zFract="0.06762091"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.8170"
                        xFract="0.74385058"
                        y3="12.7374"
                        yFract="0.87591036"
                        z3="2.64458"
                        zFract="0.12020818"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.1465"
                        xFract="0.69774243"
                        y3="0.213589"
                        yFract="0.01468783"
                        z3="1.22656"
                        zFract="0.05575273"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.81373"
                        xFract="0.60609209"
                        y3="4.90545"
                        yFract="0.33733215"
                        z3="1.05457"
                        zFract="0.047935"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.86446"
                        xFract="0.60958063"
                        y3="8.9695"
                        yFract="0.6168039"
                        z3="1.24255"
                        zFract="0.05647955"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.464384"
                        xFract="0.03193421"
                        y3="11.8113"
                        yFract="0.81222542"
                        z3="2.01582"
                        zFract="0.09162818"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.0529221"
                        xFract="0.00363928"
                        y3="0.20193"
                        yFract="0.01388608"
                        z3="3.62786"
                        zFract="0.16490273"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.982045"
                        xFract="0.96150063"
                        y3="5.50927"
                        yFract="0.37885492"
                        z3="3.4240"
                        zFract="0.15563636"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.00016246"
                        xFract="0.00001117"
                        y3="8.45071"
                        yFract="0.58112837"
                        z3="1.06893"
                        zFract="0.04858773"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.1030"
                        xFract="0.76351789"
                        y3="12.9129"
                        yFract="0.88797894"
                        z3="5.15125"
                        zFract="0.23414773"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="12.5262"
                        xFract="0.86138681"
                        y3="0.277957"
                        yFract="0.01911422"
                        z3="4.70317"
                        zFract="0.21378045"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.1010"
                        xFract="0.76338035"
                        y3="4.75495"
                        yFract="0.32698274"
                        z3="1.84385"
                        zFract="0.08381136"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.1233"
                        xFract="0.76491385"
                        y3="8.6949"
                        yFract="0.59792053"
                        z3="2.31656"
                        zFract="0.10529818"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.1489"
                        xFract="0.9042079"
                        y3="12.620859"
                        yFract="0.86789621"
                        z3="3.55591"
                        zFract="0.16163227"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.1617"
                        xFract="0.90508812"
                        y3="10.1882"
                        yFract="0.70061001"
                        z3="2.25488"
                        zFract="0.10249455"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.0883"
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            </molecule>
         </module>
      </module>
   </module>
</module>
