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                  <bond atomRefs2="a113 a116" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a114 a116" order="S"/>
                  <bond atomRefs2="a114 a117" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a115 a127" order="S"/>
                  <bond atomRefs2="a115 a142" order="S"/>
                  <bond atomRefs2="a115 a140" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a116 a138" order="S"/>
                  <bond atomRefs2="a116 a140" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a118 a142" order="S"/>
                  <bond atomRefs2="a119 a166" order="S"/>
                  <bond atomRefs2="a119 a130" order="S"/>
                  <bond atomRefs2="a119 a126" order="S"/>
                  <bond atomRefs2="a119 a122" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a119 a128" order="S"/>
                  <bond atomRefs2="a120 a170" order="S"/>
                  <bond atomRefs2="a120 a128" order="S"/>
                  <bond atomRefs2="a120 a151" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a120 a143" order="S"/>
                  <bond atomRefs2="a120 a126" order="S"/>
                  <bond atomRefs2="a121 a134" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a121 a132" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a130" order="S"/>
                  <bond atomRefs2="a122 a155" order="S"/>
                  <bond atomRefs2="a122 a132" order="S"/>
                  <bond atomRefs2="a122 a145" order="S"/>
                  <bond atomRefs2="a122 a143" order="S"/>
                  <bond atomRefs2="a122 a130" order="S"/>
                  <bond atomRefs2="a123 a134" order="S"/>
                  <bond atomRefs2="a123 a132" order="S"/>
                  <bond atomRefs2="a123 a147" order="S"/>
                  <bond atomRefs2="a123 a145" order="S"/>
                  <bond atomRefs2="a124 a140" order="S"/>
                  <bond atomRefs2="a124 a139" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a129" order="S"/>
                  <bond atomRefs2="a125 a149" order="S"/>
                  <bond atomRefs2="a125 a151" order="S"/>
                  <bond atomRefs2="a125 a129" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a127 a142" order="S"/>
                  <bond atomRefs2="a127 a140" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a127 a141" order="S"/>
                  <bond atomRefs2="a127 a133" order="S"/>
                  <bond atomRefs2="a128 a151" order="S"/>
                  <bond atomRefs2="a128 a152" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a155" order="S"/>
                  <bond atomRefs2="a128 a133" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a129 a161" order="S"/>
                  <bond atomRefs2="a129 a152" order="S"/>
                  <bond atomRefs2="a129 a151" order="S"/>
                  <bond atomRefs2="a129 a141" order="S"/>
                  <bond atomRefs2="a129 a140" order="S"/>
                  <bond atomRefs2="a129 a139" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a130 a133" order="S"/>
                  <bond atomRefs2="a131 a142" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a131 a137" order="S"/>
                  <bond atomRefs2="a132 a155" order="S"/>
                  <bond atomRefs2="a132 a156" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a145" order="S"/>
                  <bond atomRefs2="a133 a155" order="S"/>
                  <bond atomRefs2="a133 a156" order="S"/>
                  <bond atomRefs2="a133 a152" order="S"/>
                  <bond atomRefs2="a133 a141" order="S"/>
                  <bond atomRefs2="a133 a142" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a147" order="S"/>
                  <bond atomRefs2="a136 a159" order="S"/>
                  <bond atomRefs2="a137 a156" order="S"/>
                  <bond atomRefs2="a137 a159" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a141 a161" order="S"/>
                  <bond atomRefs2="a141 a152" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a153" order="S"/>
                  <bond atomRefs2="a143 a151" order="S"/>
                  <bond atomRefs2="a143 a155" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a144 a153" order="S"/>
                  <bond atomRefs2="a144 a163" order="S"/>
                  <bond atomRefs2="a144 a151" order="S"/>
                  <bond atomRefs2="a145 a155" order="S"/>
                  <bond atomRefs2="a145 a148" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a155" order="S"/>
                  <bond atomRefs2="a146 a157" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a160" order="S"/>
                  <bond atomRefs2="a147 a159" order="S"/>
                  <bond atomRefs2="a148 a160" order="S"/>
                  <bond atomRefs2="a148 a157" order="S"/>
                  <bond atomRefs2="a148 a159" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a163" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a152 a161" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a158" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a152 a162" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a153 a158" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a163" order="S"/>
                  <bond atomRefs2="a153 a164" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a154 a161" order="S"/>
                  <bond atomRefs2="a154 a163" order="S"/>
                  <bond atomRefs2="a154 a164" order="S"/>
                  <bond atomRefs2="a154 a165" order="S"/>
                  <bond atomRefs2="a154 a162" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a164" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a165" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a164" 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="C3H3Cu165O2">
                  <atomArray count="3 3 165 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10553.120900000025</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">1842.0000</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">165 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="13.763596"
                        xFract="0.94647859"
                        y3="0.026589"
                        yFract="0.00182844"
                        z3="1.60716"
                        zFract="0.07305273"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.244145"
                        xFract="0.97952441"
                        y3="10.2163"
                        yFract="0.70254236"
                        z3="1.28018"
                        zFract="0.05819"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.00683946"
                        xFract="0.00047033"
                        y3="2.36819"
                        yFract="0.16285287"
                        z3="2.43522"
                        zFract="0.11069182"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="13.695812"
                        xFract="0.9418173"
                        y3="6.8006"
                        yFract="0.46765557"
                        z3="2.57124"
                        zFract="0.11687455"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.5178"
                        xFract="0.79204236"
                        y3="14.316698"
                        yFract="0.98451365"
                        z3="0.540505"
                        zFract="0.02456841"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.9468"
                        xFract="0.75277651"
                        y3="11.1406"
                        yFract="0.76610352"
                        z3="1.98333"
                        zFract="0.09015136"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.8274"
                        xFract="0.74456575"
                        y3="4.25594"
                        yFract="0.29266742"
                        z3="0.960578"
                        zFract="0.04366264"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.4202"
                        xFract="0.78533072"
                        y3="6.72727"
                        yFract="0.4626129"
                        z3="1.4030"
                        zFract="0.06377273"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.9209"
                        xFract="0.88852907"
                        y3="12.2861"
                        yFract="0.8448759"
                        z3="0.932057"
                        zFract="0.04236623"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.3841"
                        xFract="0.85161505"
                        y3="2.10703"
                        yFract="0.14489373"
                        z3="1.1844"
                        zFract="0.05383636"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.1171"
                        xFract="0.90202112"
                        y3="4.45636"
                        yFract="0.30644966"
                        z3="1.90136"
                        zFract="0.08642545"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.3217"
                        xFract="0.847324"
                        y3="8.9767"
                        yFract="0.61729902"
                        z3="2.26028"
                        zFract="0.10274"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.67301"
                        xFract="0.11504756"
                        y3="11.3073"
                        yFract="0.77756695"
                        z3="0.200703"
                        zFract="0.00912286"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.23397"
                        xFract="0.08485618"
                        y3="1.22791"
                        yFract="0.08443945"
                        z3="0.64226"
                        zFract="0.02919364"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.729428"
                        xFract="0.05016044"
                        y3="4.69674"
                        yFract="0.32297983"
                        z3="3.19997"
                        zFract="0.14545318"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.0558"
                        xFract="0.072604"
                        y3="8.15354"
                        yFract="0.56069293"
                        z3="1.51709"
                        zFract="0.06895864"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.5312"
                        xFract="0.17406255"
                        y3="13.582012"
                        yFract="0.93399163"
                        z3="0.849886"
                        zFract="0.03863118"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.1099"
                        xFract="0.2138579"
                        y3="9.2270"
                        yFract="0.63451135"
                        z3="0.391235"
                        zFract="0.01778341"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.89179"
                        xFract="0.26762598"
                        y3="4.90454"
                        yFract="0.33726957"
                        z3="0.16319"
                        zFract="0.00741773"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="4.64728"
                        xFract="0.31957862"
                        y3="7.17363"
                        yFract="0.49330765"
                        z3="0.553513"
                        zFract="0.02515968"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.01604"
                        xFract="0.27617026"
                        y3="11.4512"
                        yFract="0.78746249"
                        z3="1.05535"
                        zFract="0.04797045"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.5017"
                        xFract="0.24080074"
                        y3="1.2229"
                        yFract="0.08409493"
                        z3="1.73035"
                        zFract="0.07865227"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3688"
                        xFract="0.43796206"
                        y3="5.05123"
                        yFract="0.34735697"
                        z3="0.712397"
                        zFract="0.03238168"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.55052"
                        xFract="0.38169155"
                        y3="9.32149"
                        yFract="0.64100913"
                        z3="1.25264"
                        zFract="0.05693818"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.95233"
                        xFract="0.34055593"
                        y3="13.616801"
                        yFract="0.93638396"
                        z3="1.84856"
                        zFract="0.08402545"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.43478"
                        xFract="0.44249929"
                        y3="11.4864"
                        yFract="0.78988308"
                        z3="2.07391"
                        zFract="0.09426864"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.75897"
                        xFract="0.4647928"
                        y3="2.6377"
                        yFract="0.18138621"
                        z3="0.617552"
                        zFract="0.02807055"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.14766"
                        xFract="0.49152177"
                        y3="7.25484"
                        yFract="0.4988922"
                        z3="1.52864"
                        zFract="0.06948364"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.52014"
                        xFract="0.65466965"
                        y3="13.1705"
                        yFract="0.90569327"
                        z3="1.62276"
                        zFract="0.07376182"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="8.11956"
                        xFract="0.55835624"
                        y3="0.633079"
                        yFract="0.04353482"
                        z3="1.14882"
                        zFract="0.05221909"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.71733"
                        xFract="0.59946297"
                        y3="5.30768"
                        yFract="0.36499222"
                        z3="1.80992"
                        zFract="0.08226909"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="10.0618"
                        xFract="0.69191788"
                        y3="8.94059"
                        yFract="0.61481585"
                        z3="1.25317"
                        zFract="0.05696227"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.563577"
                        xFract="0.03875539"
                        y3="12.4759"
                        yFract="0.85792784"
                        z3="2.07742"
                        zFract="0.09442818"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.15529"
                        xFract="0.0106788"
                        y3="1.33356"
                        yFract="0.09170467"
                        z3="4.83907"
                        zFract="0.21995773"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.816516"
                        xFract="0.95011773"
                        y3="5.8156"
                        yFract="0.39992026"
                        z3="4.94253"
                        zFract="0.22466045"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="14.4477428"
                        xFract="0.99352518"
                        y3="9.1025"
                        yFract="0.62594988"
                        z3="3.57437"
                        zFract="0.16247136"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.7515"
                        xFract="0.80811316"
                        y3="13.3891"
                        yFract="0.92072569"
                        z3="2.85001"
                        zFract="0.12954591"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.1672"
                        xFract="0.69916591"
                        y3="1.83616"
                        yFract="0.12626687"
                        z3="0.118383"
                        zFract="0.00538105"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.3970"
                        xFract="0.78373533"
                        y3="5.45909"
                        yFract="0.3754042"
                        z3="3.43293"
                        zFract="0.15604227"/>
                  <atom elementType="Cu"
                        id="a40"
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         </module>
      </module>
   </module>
</module>
