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                  <bond atomRefs2="a130 a144" order="S"/>
                  <bond atomRefs2="a130 a154" order="S"/>
                  <bond atomRefs2="a131 a144" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a161" order="S"/>
                  <bond atomRefs2="a132 a162" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a151" order="S"/>
                  <bond atomRefs2="a133 a148" order="S"/>
                  <bond atomRefs2="a133 a137" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a149" order="S"/>
                  <bond atomRefs2="a134 a148" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a134 a160" order="S"/>
                  <bond atomRefs2="a134 a161" order="S"/>
                  <bond atomRefs2="a134 a151" order="S"/>
                  <bond atomRefs2="a134 a166" order="S"/>
                  <bond atomRefs2="a134 a162" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a160" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a161" order="S"/>
                  <bond atomRefs2="a135 a141" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a149" order="S"/>
                  <bond atomRefs2="a136 a148" order="S"/>
                  <bond atomRefs2="a136 a141" order="S"/>
                  <bond atomRefs2="a136 a157" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a136 a145" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a143" order="S"/>
                  <bond atomRefs2="a138 a145" order="S"/>
                  <bond atomRefs2="a138 a160" order="S"/>
                  <bond atomRefs2="a138 a149" order="S"/>
                  <bond atomRefs2="a138 a167" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a142" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a157" order="S"/>
                  <bond atomRefs2="a140 a158" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a159" order="S"/>
                  <bond atomRefs2="a140 a146" order="S"/>
                  <bond atomRefs2="a140 a143" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a141 a157" order="S"/>
                  <bond atomRefs2="a141 a158" order="S"/>
                  <bond atomRefs2="a141 a155" order="S"/>
                  <bond atomRefs2="a142 a156" order="S"/>
                  <bond atomRefs2="a142 a159" order="S"/>
                  <bond atomRefs2="a142 a158" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a143 a147" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a143 a167" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a145 a157" order="S"/>
                  <bond atomRefs2="a145 a149" order="S"/>
                  <bond atomRefs2="a145 a154" order="S"/>
                  <bond atomRefs2="a146 a159" order="S"/>
                  <bond atomRefs2="a147 a165" order="S"/>
                  <bond atomRefs2="a147 a167" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a148 a152" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a148 a154" order="S"/>
                  <bond atomRefs2="a149 a165" order="S"/>
                  <bond atomRefs2="a149 a167" order="S"/>
                  <bond atomRefs2="a149 a160" order="S"/>
                  <bond atomRefs2="a149 a166" order="S"/>
                  <bond atomRefs2="a149 a153" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a150 a164" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a164" order="S"/>
                  <bond atomRefs2="a151 a162" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a153 a164" order="S"/>
                  <bond atomRefs2="a153 a163" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a165" order="S"/>
                  <bond atomRefs2="a153 a166" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a160 a167" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a160 a166" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a166" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a165 a167" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a167 a169" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
               </bondArray>
               <formula concise="CCu168O">
                  <atomArray count="1 168 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10703.738100000024</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">1858.0000</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="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.55 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">168 1 1</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">15.424013</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.424013175260775</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.39587"
                        xFract="0.05487685"
                        y3="0.951673"
                        yFract="0.07124588"
                        z3="1.77649"
                        zFract="0.08074955"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="10.5737"
                        xFract="0.63910253"
                        y3="1.24045"
                        yFract="0.09286483"
                        z3="1.91281"
                        zFract="0.08694591"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="10.7997"
                        xFract="0.48941282"
                        y3="5.63088"
                        yFract="0.42154919"
                        z3="0.766997"
                        zFract="0.0348635"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.8405"
                        xFract="0.33898585"
                        y3="9.72023"
                        yFract="0.72769356"
                        z3="0.862317"
                        zFract="0.03919623"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.1218"
                        xFract="0.3467345"
                        y3="11.7325"
                        yFract="0.87833978"
                        z3="1.56079"
                        zFract="0.070945"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.1862"
                        xFract="0.66329971"
                        y3="3.38695"
                        yFract="0.25356002"
                        z3="1.33404"
                        zFract="0.06063818"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="12.5161"
                        xFract="0.52223618"
                        y3="7.72689"
                        yFract="0.57846451"
                        z3="0.87112"
                        zFract="0.03959636"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="2.01247"
                        xFract="0.01441765"
                        y3="3.10053"
                        yFract="0.23211752"
                        z3="0.707073"
                        zFract="0.03213968"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.9420"
                        xFract="0.80113202"
                        y3="1.01382"
                        yFract="0.07589844"
                        z3="1.15612"
                        zFract="0.05255091"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.4703"
                        xFract="0.67101953"
                        y3="5.40484"
                        yFract="0.40462697"
                        z3="0.5700"
                        zFract="0.02590909"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.8062"
                        xFract="0.5212614"
                        y3="9.98745"
                        yFract="0.74769867"
                        z3="0.584853"
                        zFract="0.02658423"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.3104"
                        xFract="0.45839637"
                        y3="12.5402"
                        yFract="0.93880729"
                        z3="0.551068"
                        zFract="0.02504855"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="14.7811"
                        xFract="0.84708061"
                        y3="2.97171"
                        yFract="0.22247356"
                        z3="0.817657"
                        zFract="0.03716623"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="14.9397"
                        xFract="0.67905112"
                        y3="7.73535"
                        yFract="0.57909786"
                        z3="0.323108"
                        zFract="0.01468673"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="15.8793"
                        xFract="0.83366831"
                        y3="5.23216"
                        yFract="0.39169949"
                        z3="1.10502"
                        zFract="0.05022818"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="16.1659"
                        xFract="0.64476313"
                        y3="10.7752"
                        yFract="0.80667264"
                        z3="0.952216"
                        zFract="0.04328255"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="16.1277"
                        xFract="0.5597229"
                        y3="12.9809"
                        yFract="0.97179977"
                        z3="2.1722"
                        zFract="0.09873636"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="17.0819"
                        xFract="0.8306814"
                        y3="7.39492"
                        yFract="0.55361197"
                        z3="1.5282"
                        zFract="0.06946364"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="18.2395"
                        xFract="0.8247515"
                        y3="9.55836"
                        yFract="0.71557535"
                        z3="1.70442"
                        zFract="0.07747364"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="18.3582"
                        xFract="0.74077879"
                        y3="12.0073"
                        yFract="0.89891236"
                        z3="1.58973"
                        zFract="0.07226045"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.86651"
                        xFract="0.22088483"
                        y3="0.796015"
                        yFract="0.05959272"
                        z3="1.05153"
                        zFract="0.04779682"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="18.253023"
                        xFract="0.98754224"
                        y3="5.2328"
                        yFract="0.3917474"
                        z3="1.81997"
                        zFract="0.08272591"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.48349"
                        xFract="0.1671257"
                        y3="3.30084"
                        yFract="0.24711349"
                        z3="0.828565"
                        zFract="0.03766205"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="19.601903"
                        xFract="0.98687365"
                        y3="7.58699"
                        yFract="0.56799106"
                        z3="2.25051"
                        zFract="0.10229591"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3252"
                        xFract="0.34850784"
                        y3="1.64512"
                        yFract="0.12315997"
                        z3="0.895662"
                        zFract="0.04071191"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.17701"
                        xFract="0.11931099"
                        y3="5.77943"
                        yFract="0.43267021"
                        z3="0.894315"
                        zFract="0.04065068"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="20.631183"
                        xFract="0.94994913"
                        y3="10.3562"
                        yFract="0.7753047"
                        z3="1.82768"
                        zFract="0.08307636"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="22.310683"
                        xFract="0.97951207"
                        y3="12.4754"
                        yFract="0.93395611"
                        z3="1.73552"
                        zFract="0.07888727"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.86691"
                        xFract="0.29507974"
                        y3="4.01073"
                        yFract="0.30025857"
                        z3="1.53404"
                        zFract="0.06972909"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.46485"
                        xFract="0.11385021"
                        y3="8.15592"
                        yFract="0.61058333"
                        z3="1.48535"
                        zFract="0.06751591"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.63899"
                        xFract="0.52160953"
                        y3="1.02828"
                        yFract="0.07698097"
                        z3="0.236378"
                        zFract="0.01074445"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.61892"
                        xFract="0.34419566"
                        y3="5.73316"
                        yFract="0.42920626"
                        z3="1.90484"
                        zFract="0.08658364"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.93655"
                        xFract="0.13438457"
                        y3="10.1564"
                        yFract="0.76034691"
                        z3="2.05575"
                        zFract="0.09344318"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.65357"
                        xFract="0.17927163"
                        y3="11.9312"
                        yFract="0.89321522"
                        z3="1.41806"
                        zFract="0.06445727"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="9.3652"
                        xFract="0.4768493"
                        y3="3.48189"
                        yFract="0.26066759"
                        z3="0.680788"
                        zFract="0.03094491"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.90304"
                        xFract="0.27672726"
                        y3="8.0277"
                        yFract="0.60098429"
                        z3="0.806356"
                        zFract="0.03665255"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.8530"
                        xFract="0.20655851"
                        y3="13.2797"
                        yFract="0.99416908"
                        z3="3.38304"
                        zFract="0.15377455"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.3354"
                        xFract="0.52767718"
                        y3="3.80445"
                        yFract="0.28481566"
                        z3="2.84844"
                        zFract="0.12947455"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.6522"
                        xFract="0.39615767"
                        y3="7.86673"
                        yFract="0.58893347"
                        z3="2.45587"
                        zFract="0.11163045"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.3530"
                        xFract="0.72919919"
                        y3="1.91534"
                        yFract="0.14338967"
                        z3="3.54896"
                        zFract="0.16131636"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.2018"
                        xFract="0.57199205"
                        y3="5.85327"
                        yFract="0.43819816"
                        z3="2.66372"
                        zFract="0.12107818"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.3724"
                        xFract="0.36873144"
                        y3="11.5789"
                        yFract="0.8668407"
                        z3="4.13448"
                        zFract="0.18793091"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="3.3316"
                        xFract="0.12745754"
                        y3="2.36545"
                        yFract="0.17708662"
                        z3="2.88775"
                        zFract="0.13126136"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.691293"
                        xFract="0.3637856"
                        y3="0.139013"
                        yFract="0.01040704"
                        z3="2.72015"
                        zFract="0.12364318"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="14.1320"
                        xFract="0.75747444"
                        y3="4.24128"
                        yFract="0.31751843"
                        z3="2.83113"
                        zFract="0.12868773"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="12.6454"
                        xFract="0.46241902"
                        y3="9.54887"
                        yFract="0.71486489"
                        z3="2.63989"
                        zFract="0.119995"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="14.6829"
                        xFract="0.89572235"
                        y3="1.50215"
                        yFract="0.11245669"
                        z3="2.77269"
                        zFract="0.12603136"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="14.4027"
                        xFract="0.67765636"
                        y3="6.8425"
                        yFract="0.51225569"
                        z3="2.47122"
                        zFract="0.11232818"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="14.4619"
                        xFract="0.5151546"
                        y3="11.2863"
                        yFract="0.84493554"
                        z3="2.77203"
                        zFract="0.12600136"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="7.766393"
                        xFract="0.4779933"
                        y3="0.682113"
                        yFract="0.05106559"
                        z3="4.35208"
                        zFract="0.19782182"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="16.3861"
                        xFract="0.93354913"
                        y3="3.44163"
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         </module>
      </module>
   </module>
</module>
