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                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a115 a120" order="S"/>
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                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a119 a154" order="S"/>
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                  <bond atomRefs2="a120 a123" order="S"/>
                  <bond atomRefs2="a120 a154" order="S"/>
                  <bond atomRefs2="a120 a166" order="S"/>
                  <bond atomRefs2="a120 a153" order="S"/>
                  <bond atomRefs2="a121 a126" order="S"/>
                  <bond atomRefs2="a121 a124" order="S"/>
                  <bond atomRefs2="a122 a166" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a167" order="S"/>
                  <bond atomRefs2="a122 a150" order="S"/>
                  <bond atomRefs2="a123 a170" order="S"/>
                  <bond atomRefs2="a124 a161" order="S"/>
                  <bond atomRefs2="a124 a129" order="S"/>
                  <bond atomRefs2="a124 a127" order="S"/>
                  <bond atomRefs2="a124 a164" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a125 a131" order="S"/>
                  <bond atomRefs2="a125 a127" order="S"/>
                  <bond atomRefs2="a125 a130" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a125 a168" order="S"/>
                  <bond atomRefs2="a125 a128" order="S"/>
                  <bond atomRefs2="a126 a168" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a127 a161" order="S"/>
                  <bond atomRefs2="a127 a131" order="S"/>
                  <bond atomRefs2="a127 a164" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a132" order="S"/>
                  <bond atomRefs2="a128 a161" order="S"/>
                  <bond atomRefs2="a128 a153" order="S"/>
                  <bond atomRefs2="a128 a160" order="S"/>
                  <bond atomRefs2="a128 a157" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a131 a160" order="S"/>
                  <bond atomRefs2="a132 a164" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a158" order="S"/>
                  <bond atomRefs2="a133 a144" order="S"/>
                  <bond atomRefs2="a133 a148" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a158" order="S"/>
                  <bond atomRefs2="a134 a139" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a159" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a146" order="S"/>
                  <bond atomRefs2="a135 a158" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a163" order="S"/>
                  <bond atomRefs2="a135 a151" order="S"/>
                  <bond atomRefs2="a135 a147" order="S"/>
                  <bond atomRefs2="a135 a159" order="S"/>
                  <bond atomRefs2="a135 a144" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a159" order="S"/>
                  <bond atomRefs2="a137 a162" order="S"/>
                  <bond atomRefs2="a137 a163" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a159" order="S"/>
                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a141 a152" order="S"/>
                  <bond atomRefs2="a141 a165" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a142 a145" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a152" order="S"/>
                  <bond atomRefs2="a143 a148" order="S"/>
                  <bond atomRefs2="a144 a152" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a158" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a151" order="S"/>
                  <bond atomRefs2="a145 a152" order="S"/>
                  <bond atomRefs2="a145 a156" order="S"/>
                  <bond atomRefs2="a145 a165" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a151" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a147 a163" order="S"/>
                  <bond atomRefs2="a147 a151" order="S"/>
                  <bond atomRefs2="a147 a156" order="S"/>
                  <bond atomRefs2="a147 a155" order="S"/>
                  <bond atomRefs2="a148 a152" order="S"/>
                  <bond atomRefs2="a148 a158" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a149 a157" order="S"/>
                  <bond atomRefs2="a149 a158" order="S"/>
                  <bond atomRefs2="a150 a165" order="S"/>
                  <bond atomRefs2="a150 a167" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a166" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a151 a163" order="S"/>
                  <bond atomRefs2="a151 a157" order="S"/>
                  <bond atomRefs2="a151 a158" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a156" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a152 a165" order="S"/>
                  <bond atomRefs2="a153 a161" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a163" order="S"/>
                  <bond atomRefs2="a153 a157" order="S"/>
                  <bond atomRefs2="a153 a156" order="S"/>
                  <bond atomRefs2="a154 a166" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a155 a161" order="S"/>
                  <bond atomRefs2="a155 a171" order="S"/>
                  <bond atomRefs2="a155 a163" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a165" order="S"/>
                  <bond atomRefs2="a156 a166" order="S"/>
                  <bond atomRefs2="a157 a163" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a157 a160" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a163" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a160 a162" order="S"/>
                  <bond atomRefs2="a160 a163" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a161 a162" 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="a165 a166" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
               </bondArray>
               <formula concise="CCu170O">
                  <atomArray count="1 170 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10830.830100000025</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">1880.0000</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">170 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="7.224686"
                        xFract="0.04657785"
                        y3="11.269187"
                        yFract="0.8436544"
                        z3="1.18973"
                        zFract="0.05407864"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="18.177007"
                        xFract="0.71607288"
                        y3="12.353487"
                        yFract="0.92482924"
                        z3="1.29774"
                        zFract="0.05898818"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="9.27389"
                        xFract="0.48395823"
                        y3="3.13382"
                        yFract="0.23460974"
                        z3="0.352672"
                        zFract="0.01603055"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.90204"
                        xFract="0.32598871"
                        y3="6.70994"
                        yFract="0.50233175"
                        z3="1.4054"
                        zFract="0.06388182"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.3291"
                        xFract="0.36131698"
                        y3="9.96993"
                        yFract="0.74638705"
                        z3="1.49527"
                        zFract="0.06796682"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.1961"
                        xFract="0.67254265"
                        y3="1.42512"
                        yFract="0.10668993"
                        z3="0.562643"
                        zFract="0.02557468"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.8120"
                        xFract="0.5186866"
                        y3="4.87013"
                        yFract="0.36459654"
                        z3="1.60009"
                        zFract="0.07273136"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.236962"
                        xFract="0.00556976"
                        y3="0.261633"
                        yFract="0.01958685"
                        z3="0.492883"
                        zFract="0.02240377"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="20.787107"
                        xFract="0.85927104"
                        y3="13.048749"
                        yFract="0.97687921"
                        z3="0.821682"
                        zFract="0.03734918"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.6233"
                        xFract="0.70277725"
                        y3="3.08938"
                        yFract="0.23128279"
                        z3="1.96676"
                        zFract="0.08939818"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="11.7520"
                        xFract="0.49204959"
                        y3="7.20987"
                        yFract="0.53975842"
                        z3="0.963158"
                        zFract="0.04377991"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.9140"
                        xFract="0.51438385"
                        y3="10.3579"
                        yFract="0.77543197"
                        z3="0.827611"
                        zFract="0.03761868"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="13.7622"
                        xFract="0.81875676"
                        y3="1.9636"
                        yFract="0.1470026"
                        z3="0.146017"
                        zFract="0.00663714"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="13.5284"
                        xFract="0.67664226"
                        y3="5.35526"
                        yFract="0.40091523"
                        z3="1.21235"
                        zFract="0.05510682"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="15.3081"
                        xFract="0.86032217"
                        y3="3.53075"
                        yFract="0.26432544"
                        z3="1.49918"
                        zFract="0.06814455"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="14.3558"
                        xFract="0.64202143"
                        y3="7.71326"
                        yFract="0.57744411"
                        z3="0.583163"
                        zFract="0.02650741"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="16.4114"
                        xFract="0.66463268"
                        y3="10.6696"
                        yFract="0.79876702"
                        z3="0.268532"
                        zFract="0.012206"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="16.1153"
                        xFract="0.8259062"
                        y3="5.84829"
                        yFract="0.43782533"
                        z3="0.869168"
                        zFract="0.03950764"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="16.8734"
                        xFract="0.78706077"
                        y3="8.19912"
                        yFract="0.61381745"
                        z3="0.311432"
                        zFract="0.014156"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="18.0189"
                        xFract="0.79960623"
                        y3="9.84803"
                        yFract="0.73726115"
                        z3="1.91177"
                        zFract="0.08689864"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.705827"
                        xFract="0.18864551"
                        y3="11.771287"
                        yFract="0.88124352"
                        z3="0.960421"
                        zFract="0.0436555"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.49612"
                        xFract="0.01134922"
                        y3="4.02021"
                        yFract="0.30096828"
                        z3="1.14235"
                        zFract="0.051925"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.75553"
                        xFract="0.15513531"
                        y3="0.628251"
                        yFract="0.04703327"
                        z3="0.125573"
                        zFract="0.00570786"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="18.596823"
                        xFract="0.96819177"
                        y3="6.34523"
                        yFract="0.47502816"
                        z3="0.481557"
                        zFract="0.02188895"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="12.177327"
                        xFract="0.3347787"
                        y3="12.148077"
                        yFract="0.90945146"
                        z3="0.477984"
                        zFract="0.02172655"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.29577"
                        xFract="0.19624397"
                        y3="2.1978"
                        yFract="0.16453571"
                        z3="1.3849"
                        zFract="0.06295"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="19.888063"
                        xFract="0.9869348"
                        y3="8.0810"
                        yFract="0.60497454"
                        z3="1.80636"
                        zFract="0.08210727"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="20.249423"
                        xFract="0.91424179"
                        y3="10.6489"
                        yFract="0.79721734"
                        z3="1.31059"
                        zFract="0.05957227"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.09681"
                        xFract="0.38290567"
                        y3="0.330593"
                        yFract="0.02474946"
                        z3="1.69389"
                        zFract="0.076995"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.98549"
                        xFract="0.15340277"
                        y3="4.53694"
                        yFract="0.33965266"
                        z3="0.63455"
                        zFract="0.02884318"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="15.551987"
                        xFract="0.56375465"
                        y3="11.876027"
                        yFract="0.88908476"
                        z3="2.15505"
                        zFract="0.09795682"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="6.81446"
                        xFract="0.34285873"
                        y3="2.64346"
                        yFract="0.19789952"
                        z3="0.894349"
                        zFract="0.04065223"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.86885"
                        xFract="0.1217539"
                        y3="8.64452"
                        yFract="0.6471618"
                        z3="1.22836"
                        zFract="0.05583455"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.80661"
                        xFract="0.20504996"
                        y3="9.77555"
                        yFract="0.73183502"
                        z3="2.29969"
                        zFract="0.10453136"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.66885"
                        xFract="0.53282047"
                        y3="0.780497"
                        yFract="0.05843099"
                        z3="1.17835"
                        zFract="0.05356136"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.45257"
                        xFract="0.29787676"
                        y3="4.9504"
                        yFract="0.37060586"
                        z3="0.12852"
                        zFract="0.00584182"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.2571"
                        xFract="0.2431284"
                        y3="11.2706"
                        yFract="0.84376018"
                        z3="3.61131"
                        zFract="0.16415045"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.1107"
                        xFract="0.56374949"
                        y3="2.45158"
                        yFract="0.18353465"
                        z3="2.53175"
                        zFract="0.11507955"/>
                  <atom elementType="Cu"
                        id="a39"
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      </module>
   </module>
</module>
