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                  <bond atomRefs2="a123 a165" order="S"/>
                  <bond atomRefs2="a124 a136" order="S"/>
                  <bond atomRefs2="a124 a133" order="S"/>
                  <bond atomRefs2="a124 a131" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a125 a136" order="S"/>
                  <bond atomRefs2="a125 a131" order="S"/>
                  <bond atomRefs2="a125 a153" order="S"/>
                  <bond atomRefs2="a125 a156" order="S"/>
                  <bond atomRefs2="a125 a149" order="S"/>
                  <bond atomRefs2="a125 a154" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a152" order="S"/>
                  <bond atomRefs2="a126 a154" order="S"/>
                  <bond atomRefs2="a126 a161" order="S"/>
                  <bond atomRefs2="a127 a146" order="S"/>
                  <bond atomRefs2="a127 a138" order="S"/>
                  <bond atomRefs2="a127 a140" order="S"/>
                  <bond atomRefs2="a128 a160" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a157" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a147" order="S"/>
                  <bond atomRefs2="a129 a138" order="S"/>
                  <bond atomRefs2="a130 a162" order="S"/>
                  <bond atomRefs2="a130 a159" order="S"/>
                  <bond atomRefs2="a130 a157" order="S"/>
                  <bond atomRefs2="a131 a136" order="S"/>
                  <bond atomRefs2="a131 a153" order="S"/>
                  <bond atomRefs2="a131 a151" order="S"/>
                  <bond atomRefs2="a131 a148" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a135" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a151" order="S"/>
                  <bond atomRefs2="a134 a148" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a137 a149" order="S"/>
                  <bond atomRefs2="a137 a148" order="S"/>
                  <bond atomRefs2="a138 a147" order="S"/>
                  <bond atomRefs2="a138 a146" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a144" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a144" order="S"/>
                  <bond atomRefs2="a139 a146" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a146" order="S"/>
                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a141 a146" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a149 a153" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a152 a161" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a161" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a155 a161" order="S"/>
                  <bond atomRefs2="a157 a163" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a157 a160" order="S"/>
                  <bond atomRefs2="a158 a163" order="S"/>
                  <bond atomRefs2="a158 a162" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a162" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a165 a167" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a166 a168" order="S"/>
                  <bond atomRefs2="a166 a169" order="S"/>
                  <bond atomRefs2="a167 a170" order="S"/>
               </bondArray>
               <formula concise="C2H3Cu164O">
                  <atomArray count="2 3 164 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10461.564800000024</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">1821.0000</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">164 1 2 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="13.698233"
                        xFract="0.94198378"
                        y3="0.592266"
                        yFract="0.04072824"
                        z3="0.482503"
                        zFract="0.02193195"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.807066"
                        xFract="0.94946788"
                        y3="13.0258"
                        yFract="0.89574271"
                        z3="1.92748"
                        zFract="0.08761273"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="14.02387"
                        xFract="0.9643768"
                        y3="3.31586"
                        yFract="0.22802111"
                        z3="1.65612"
                        zFract="0.07527818"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.342418"
                        xFract="0.02354699"
                        y3="8.49688"
                        yFract="0.58430333"
                        z3="1.46412"
                        zFract="0.06655091"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.24863"
                        xFract="0.63599878"
                        y3="0.193842"
                        yFract="0.0133299"
                        z3="1.24449"
                        zFract="0.05656773"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.0447"
                        xFract="0.69074197"
                        y3="9.93125"
                        yFract="0.68294038"
                        z3="0.965658"
                        zFract="0.04389355"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="9.67524"
                        xFract="0.66533539"
                        y3="2.40107"
                        yFract="0.16511392"
                        z3="2.30249"
                        zFract="0.10465864"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="9.32078"
                        xFract="0.6409603"
                        y3="6.36682"
                        yFract="0.4378259"
                        z3="0.695733"
                        zFract="0.03162423"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="11.6001"
                        xFract="0.79770187"
                        y3="13.9389"
                        yFract="0.95853368"
                        z3="1.26274"
                        zFract="0.05739727"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.2570"
                        xFract="0.84287479"
                        y3="1.50646"
                        yFract="0.10359445"
                        z3="2.34693"
                        zFract="0.10667864"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="11.6360"
                        xFract="0.8001706"
                        y3="3.61971"
                        yFract="0.24891591"
                        z3="1.22809"
                        zFract="0.05582227"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.4044"
                        xFract="0.85301101"
                        y3="8.94006"
                        yFract="0.6147794"
                        z3="0.898192"
                        zFract="0.04082691"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.48611"
                        xFract="0.10219504"
                        y3="13.8915"
                        yFract="0.95527414"
                        z3="0.845684"
                        zFract="0.03844018"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.41864"
                        xFract="0.09755535"
                        y3="1.91634"
                        yFract="0.13178059"
                        z3="0.508358"
                        zFract="0.02310718"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.38973"
                        xFract="0.0955673"
                        y3="4.41681"
                        yFract="0.30372993"
                        z3="0.447074"
                        zFract="0.02032155"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.42813"
                        xFract="0.16697475"
                        y3="9.43657"
                        yFract="0.64892281"
                        z3="0.58939"
                        zFract="0.02679045"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.09533"
                        xFract="0.28162278"
                        y3="14.197966"
                        yFract="0.97634882"
                        z3="0.394977"
                        zFract="0.0179535"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.15067"
                        xFract="0.21666152"
                        y3="11.9152"
                        yFract="0.81937029"
                        z3="0.161423"
                        zFract="0.00733741"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.49874"
                        xFract="0.24059719"
                        y3="3.49861"
                        yFract="0.24058825"
                        z3="1.14992"
                        zFract="0.05226909"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.0148"
                        xFract="0.13855137"
                        y3="6.8875"
                        yFract="0.4736314"
                        z3="0.536778"
                        zFract="0.024399"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.55141"
                        xFract="0.38175275"
                        y3="12.2373"
                        yFract="0.84152008"
                        z3="1.01236"
                        zFract="0.04601636"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.15012"
                        xFract="0.35415732"
                        y3="1.7548"
                        yFract="0.120672"
                        z3="1.12371"
                        zFract="0.05107773"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.38909"
                        xFract="0.30182372"
                        y3="5.88061"
                        yFract="0.40439079"
                        z3="1.02786"
                        zFract="0.04672091"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.68503"
                        xFract="0.39094138"
                        y3="9.00735"
                        yFract="0.61940672"
                        z3="1.27582"
                        zFract="0.05799182"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.82628"
                        xFract="0.4694215"
                        y3="14.398037"
                        yFract="0.99010707"
                        z3="0.562897"
                        zFract="0.02558623"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.65079"
                        xFract="0.52612042"
                        y3="10.7976"
                        yFract="0.7425165"
                        z3="0.861211"
                        zFract="0.03914595"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.80566"
                        xFract="0.39923672"
                        y3="4.08854"
                        yFract="0.28115585"
                        z3="1.89757"
                        zFract="0.08625318"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.86982"
                        xFract="0.4724156"
                        y3="6.29127"
                        yFract="0.43263057"
                        z3="0.815437"
                        zFract="0.03706532"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.68012"
                        xFract="0.66567097"
                        y3="12.3349"
                        yFract="0.84823172"
                        z3="1.01373"
                        zFract="0.04607864"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.52928"
                        xFract="0.51776456"
                        y3="2.14625"
                        yFract="0.14759077"
                        z3="1.20858"
                        zFract="0.05493545"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.17993"
                        xFract="0.56250769"
                        y3="4.46917"
                        yFract="0.30733056"
                        z3="1.93237"
                        zFract="0.087835"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.07097"
                        xFract="0.55501486"
                        y3="8.49141"
                        yFract="0.58392717"
                        z3="1.60084"
                        zFract="0.07276545"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="12.917829"
                        xFract="0.88831789"
                        y3="11.2826"
                        yFract="0.77586841"
                        z3="4.59391"
                        zFract="0.20881409"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.24591"
                        xFract="0.01691045"
                        y3="1.05863"
                        yFract="0.07279861"
                        z3="2.51527"
                        zFract="0.11433045"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.4553909"
                        xFract="0.99405111"
                        y3="5.96341"
                        yFract="0.41008468"
                        z3="1.56742"
                        zFract="0.07124636"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.791594"
                        xFract="0.94840392"
                        y3="10.5614"
                        yFract="0.72627378"
                        z3="2.30389"
                        zFract="0.10472227"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.0833"
                        xFract="0.76216318"
                        y3="12.2704"
                        yFract="0.84379626"
                        z3="3.10679"
                        zFract="0.14121773"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.5506"
                        xFract="0.7255311"
                        y3="0.131682"
                        yFract="0.00905535"
                        z3="3.5243"
                        zFract="0.16019545"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.3699"
                        xFract="0.71310494"
                        y3="5.14293"
                        yFract="0.35366289"
                        z3="2.5338"
                        zFract="0.11517273"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.4954"
                        xFract="0.72173517"
                        y3="7.87636"
                        yFract="0.54163215"
                        z3="2.13492"
                        zFract="0.09704182"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.3282"
                        xFract="0.91653779"
                        y3="14.309365"
                        yFract="0.98400938"
                        z3="4.07134"
                        zFract="0.18506091"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.0047"
                        xFract="0.82552492"
                        y3="11.4637"
                        yFract="0.78832208"
                        z3="0.963541"
                        zFract="0.04379732"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="13.6502"
                        xFract="0.9386807"
                        y3="2.52658"
                        yFract="0.17374485"
                        z3="4.17827"
                        zFract="0.18992136"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="11.9937"
                        xFract="0.82476848"
                        y3="6.25328"
                        yFract="0.43001812"
                        z3="0.984596"
                        zFract="0.04475436"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.23939"
                        xFract="0.0852289"
                        y3="13.620974"
                        yFract="0.93667093"
                        z3="3.33951"
                        zFract="0.15179591"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.42565"
                        xFract="0.0980374"
                        y3="11.5116"
                        yFract="0.79161601"
                        z3="1.82697"
                        zFract="0.08304409"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.70534"
                        xFract="0.11727079"
                        y3="3.02628"
                        yFract="0.20810762"
                        z3="2.75345"
                        zFract="0.12515682"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.0074"
                        xFract="0.06927568"
                        y3="7.16369"
                        yFract="0.49262411"
                        z3="3.55123"
                        zFract="0.16141955"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.43755"
                        xFract="0.23638935"
                        y3="12.9030"
                        yFract="0.88729814"
                        z3="2.47031"
                        zFract="0.11228682"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="2.9241"
                        xFract="0.20108103"
                        y3="0.895991"
                        yFract="0.06161444"
                        z3="2.22391"
                        zFract="0.10108682"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.39206"
                        xFract="0.16449433"
                        y3="5.43126"
                        yFract="0.37349042"
                        z3="2.50358"
                        zFract="0.11379909"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="3.98318"
                        xFract="0.27391058"
                        y3="10.5672"
                        yFract="0.72667263"
                        z3="2.04054"
                        zFract="0.09275182"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="5.43949"
                        xFract="0.37405637"
                        y3="14.325616"
                        yFract="0.98512691"
                        z3="2.52641"
                        zFract="0.11483682"/>
                  <atom elementType="Cu"
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         </module>
      </module>
   </module>
</module>
