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                  <bond atomRefs2="a120 a135" order="S"/>
                  <bond atomRefs2="a120 a142" order="S"/>
                  <bond atomRefs2="a120 a146" order="S"/>
                  <bond atomRefs2="a120 a143" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a124" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a122 a125" order="S"/>
                  <bond atomRefs2="a122 a127" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a128" order="S"/>
                  <bond atomRefs2="a122 a130" order="S"/>
                  <bond atomRefs2="a123 a139" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a123 a127" order="S"/>
                  <bond atomRefs2="a123 a150" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a146" order="S"/>
                  <bond atomRefs2="a124 a128" order="S"/>
                  <bond atomRefs2="a124 a146" order="S"/>
                  <bond atomRefs2="a124 a143" order="S"/>
                  <bond atomRefs2="a125 a127" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a131" order="S"/>
                  <bond atomRefs2="a127 a131" order="S"/>
                  <bond atomRefs2="a127 a151" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a150" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a154" order="S"/>
                  <bond atomRefs2="a130 a147" order="S"/>
                  <bond atomRefs2="a130 a155" order="S"/>
                  <bond atomRefs2="a130 a158" order="S"/>
                  <bond atomRefs2="a132 a136" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a138" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a142" order="S"/>
                  <bond atomRefs2="a133 a137" order="S"/>
                  <bond atomRefs2="a133 a141" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a142" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a135 a144" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a146" order="S"/>
                  <bond atomRefs2="a136 a160" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a161" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a136 a140" order="S"/>
                  <bond atomRefs2="a137 a160" order="S"/>
                  <bond atomRefs2="a137 a144" order="S"/>
                  <bond atomRefs2="a137 a161" order="S"/>
                  <bond atomRefs2="a137 a162" order="S"/>
                  <bond atomRefs2="a137 a142" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a171" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a170" order="S"/>
                  <bond atomRefs2="a139 a150" order="S"/>
                  <bond atomRefs2="a139 a146" order="S"/>
                  <bond atomRefs2="a139 a148" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a171" order="S"/>
                  <bond atomRefs2="a140 a144" order="S"/>
                  <bond atomRefs2="a140 a161" order="S"/>
                  <bond atomRefs2="a140 a148" order="S"/>
                  <bond atomRefs2="a140 a164" order="S"/>
                  <bond atomRefs2="a141 a159" order="S"/>
                  <bond atomRefs2="a141 a162" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a142 a145" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a143 a149" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a143 a154" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a161" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a149" order="S"/>
                  <bond atomRefs2="a144 a164" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a145 a162" order="S"/>
                  <bond atomRefs2="a145 a163" order="S"/>
                  <bond atomRefs2="a145 a153" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a152" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a154" order="S"/>
                  <bond atomRefs2="a147 a156" order="S"/>
                  <bond atomRefs2="a147 a158" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a148 a152" order="S"/>
                  <bond atomRefs2="a148 a165" order="S"/>
                  <bond atomRefs2="a148 a164" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a149 a163" order="S"/>
                  <bond atomRefs2="a149 a164" order="S"/>
                  <bond atomRefs2="a149 a166" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a149 a156" order="S"/>
                  <bond atomRefs2="a149 a153" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a151 a158" order="S"/>
                  <bond atomRefs2="a152 a158" order="S"/>
                  <bond atomRefs2="a152 a165" order="S"/>
                  <bond atomRefs2="a152 a169" order="S"/>
                  <bond atomRefs2="a153 a163" order="S"/>
                  <bond atomRefs2="a153 a166" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a156 a165" order="S"/>
                  <bond atomRefs2="a156 a167" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a169" order="S"/>
                  <bond atomRefs2="a156 a166" order="S"/>
                  <bond atomRefs2="a157 a167" order="S"/>
                  <bond atomRefs2="a157 a166" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a162" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a163 a166" order="S"/>
                  <bond atomRefs2="a165 a168" order="S"/>
                  <bond atomRefs2="a165 a169" order="S"/>
                  <bond atomRefs2="a166 a168" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a167 a169" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a170 a172" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a171 a173" order="S"/>
                  <bond atomRefs2="a172 a174" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu169O">
                  <atomArray count="2 2 169 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10779.294800000025</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">1875.0000</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">169 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="1.90273"
                        xFract="0.13084467"
                        y3="14.53294241"
                        yFract="0.99938408"
                        z3="2.28255"
                        zFract="0.10375227"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.5385"
                        xFract="0.10579774"
                        y3="12.1650"
                        yFract="0.83654824"
                        z3="1.81867"
                        zFract="0.08266682"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0881868"
                        xFract="0.00606432"
                        y3="4.00682"
                        yFract="0.27553623"
                        z3="2.60427"
                        zFract="0.11837591"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.301159"
                        xFract="0.02070974"
                        y3="5.96713"
                        yFract="0.41034049"
                        z3="0.973845"
                        zFract="0.04426568"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.1582"
                        xFract="0.83608062"
                        y3="0.374192"
                        yFract="0.02573199"
                        z3="2.32896"
                        zFract="0.10586182"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.0453"
                        xFract="0.82831685"
                        y3="12.4535"
                        yFract="0.85638746"
                        z3="2.04612"
                        zFract="0.09300545"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="12.4647"
                        xFract="0.85715765"
                        y3="2.78622"
                        yFract="0.19159946"
                        z3="1.85894"
                        zFract="0.08449727"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.6724"
                        xFract="0.87144052"
                        y3="7.5952"
                        yFract="0.52229767"
                        z3="1.37038"
                        zFract="0.06229"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="14.1964"
                        xFract="0.97624114"
                        y3="13.6379"
                        yFract="0.93783487"
                        z3="2.10816"
                        zFract="0.09582545"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="14.4199"
                        xFract="0.99161052"
                        y3="1.52442"
                        yFract="0.1048295"
                        z3="2.90319"
                        zFract="0.13196318"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.5464"
                        xFract="0.8627759"
                        y3="5.19996"
                        yFract="0.35758466"
                        z3="1.3553"
                        zFract="0.06160455"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.5546"
                        xFract="0.86333979"
                        y3="10.1382"
                        yFract="0.69717167"
                        z3="1.40315"
                        zFract="0.06377955"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.82705"
                        xFract="0.26317402"
                        y3="13.0670"
                        yFract="0.8985759"
                        z3="1.62702"
                        zFract="0.07395545"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.04329"
                        xFract="0.14051053"
                        y3="2.45059"
                        yFract="0.16851926"
                        z3="2.30359"
                        zFract="0.10470864"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.79185"
                        xFract="0.12321981"
                        y3="4.08191"
                        yFract="0.28069993"
                        z3="0.54596"
                        zFract="0.02481636"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.21998"
                        xFract="0.08389413"
                        y3="9.81957"
                        yFract="0.6752605"
                        z3="2.15912"
                        zFract="0.09814182"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.01188"
                        xFract="0.27588419"
                        y3="1.00805"
                        yFract="0.06932038"
                        z3="1.60031"
                        zFract="0.07274136"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.71598"
                        xFract="0.39306971"
                        y3="11.6163"
                        yFract="0.79881589"
                        z3="0.884133"
                        zFract="0.04018786"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.07223"
                        xFract="0.28003427"
                        y3="3.49891"
                        yFract="0.24060888"
                        z3="1.52097"
                        zFract="0.069135"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.30923"
                        xFract="0.09003157"
                        y3="7.4716"
                        yFract="0.51379809"
                        z3="2.5499"
                        zFract="0.11590455"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.99386"
                        xFract="0.41217863"
                        y3="14.1101"
                        yFract="0.97030656"
                        z3="0.954643"
                        zFract="0.04339286"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.13707"
                        xFract="0.42202672"
                        y3="2.08341"
                        yFract="0.14326946"
                        z3="0.953045"
                        zFract="0.04332023"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.9738"
                        xFract="0.27326555"
                        y3="5.10596"
                        yFract="0.35112058"
                        z3="21.737231"
                        zFract="0.98805595"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.14126"
                        xFract="0.42231486"
                        y3="9.15669"
                        yFract="0.62967636"
                        z3="1.23128"
                        zFract="0.05596727"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="8.2003"
                        xFract="0.56390847"
                        y3="0.662933"
                        yFract="0.04558779"
                        z3="0.468983"
                        zFract="0.02131741"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.03187"
                        xFract="0.55232608"
                        y3="12.6393"
                        yFract="0.86916434"
                        z3="0.663718"
                        zFract="0.030169"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.33855"
                        xFract="0.57341548"
                        y3="3.21059"
                        yFract="0.22078203"
                        z3="0.506138"
                        zFract="0.02300627"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.32078"
                        xFract="0.50342668"
                        y3="7.00754"
                        yFract="0.48188617"
                        z3="2.30967"
                        zFract="0.104985"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.0516"
                        xFract="0.69121646"
                        y3="13.7189"
                        yFract="0.94340498"
                        z3="1.53858"
                        zFract="0.06993545"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.2208"
                        xFract="0.70285181"
                        y3="1.71714"
                        yFract="0.11808224"
                        z3="1.45333"
                        zFract="0.06606045"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.0412"
                        xFract="0.69050129"
                        y3="6.68218"
                        yFract="0.4595122"
                        z3="1.76464"
                        zFract="0.08021091"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.63088"
                        xFract="0.59351808"
                        y3="8.94375"
                        yFract="0.61503315"
                        z3="1.70544"
                        zFract="0.07752"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.929095"
                        xFract="0.0638909"
                        y3="12.7229"
                        yFract="0.87491324"
                        z3="4.32198"
                        zFract="0.19645364"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.58442"
                        xFract="0.10895551"
                        y3="0.494653"
                        yFract="0.03401571"
                        z3="4.62134"
                        zFract="0.21006091"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.923852"
                        xFract="0.95749888"
                        y3="6.26485"
                        yFract="0.43081375"
                        z3="3.24779"
                        zFract="0.14762682"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.763101"
                        xFract="0.05247602"
                        y3="10.3174"
                        yFract="0.70949468"
                        z3="4.83551"
                        zFract="0.21979591"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.5210"
                        xFract="0.79226241"
                        y3="13.2034"
                        yFract="0.90795569"
                        z3="4.36916"
                        zFract="0.19859818"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="12.3513"
                        xFract="0.8493595"
                        y3="2.0132"
                        yFract="0.13844134"
                        z3="4.23164"
                        zFract="0.19234727"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.7050"
                        xFract="0.80491551"
                        y3="6.96392"
                        yFract="0.47888656"
                        z3="3.74453"
                        zFract="0.17020591"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.7084"
                        xFract="0.7363825"
                        y3="8.79877"
                        yFract="0.60506334"
                        z3="0.341338"
                        zFract="0.01551536"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.6423"
                        xFract="0.93813745"
                        y3="14.281747"
                        yFract="0.98211018"
                        z3="4.40707"
                        zFract="0.20032136"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.9886"
                        xFract="0.96195139"
                        y3="11.3319"
                        yFract="0.77925861"
                        z3="2.99948"
                        zFract="0.13634"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="14.2431"
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      </module>
   </module>
</module>
