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                  <bond atomRefs2="a129 a150" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a129 a149" order="S"/>
                  <bond atomRefs2="a129 a143" order="S"/>
                  <bond atomRefs2="a130 a150" order="S"/>
                  <bond atomRefs2="a130 a156" order="S"/>
                  <bond atomRefs2="a130 a136" order="S"/>
                  <bond atomRefs2="a130 a149" order="S"/>
                  <bond atomRefs2="a130 a147" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a132 a135" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a132 a138" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a133 a154" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a153" order="S"/>
                  <bond atomRefs2="a134 a154" order="S"/>
                  <bond atomRefs2="a134 a153" order="S"/>
                  <bond atomRefs2="a134 a150" order="S"/>
                  <bond atomRefs2="a134 a138" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a159" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a157" order="S"/>
                  <bond atomRefs2="a136 a150" order="S"/>
                  <bond atomRefs2="a136 a156" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a154" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a159" order="S"/>
                  <bond atomRefs2="a138 a160" order="S"/>
                  <bond atomRefs2="a139 a159" order="S"/>
                  <bond atomRefs2="a139 a157" order="S"/>
                  <bond atomRefs2="a139 a160" order="S"/>
                  <bond atomRefs2="a140 a146" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a144" order="S"/>
                  <bond atomRefs2="a141 a145" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a141 a149" order="S"/>
                  <bond atomRefs2="a142 a145" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a143 a151" order="S"/>
                  <bond atomRefs2="a143 a149" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a153" order="S"/>
                  <bond atomRefs2="a144 a163" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a162" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a145 a148" order="S"/>
                  <bond atomRefs2="a145 a161" order="S"/>
                  <bond atomRefs2="a145 a162" order="S"/>
                  <bond atomRefs2="a145 a151" order="S"/>
                  <bond atomRefs2="a145 a165" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a152" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a156" order="S"/>
                  <bond atomRefs2="a148 a152" order="S"/>
                  <bond atomRefs2="a148 a165" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a161" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a151 a163" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a166" order="S"/>
                  <bond atomRefs2="a151 a165" order="S"/>
                  <bond atomRefs2="a151 a155" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a152 a166" order="S"/>
                  <bond atomRefs2="a152 a165" order="S"/>
                  <bond atomRefs2="a152 a156" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a159" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a155 a159" order="S"/>
                  <bond atomRefs2="a155 a166" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a158 a166" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a161 a165" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a167 a169" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a168 a170" order="S"/>
                  <bond atomRefs2="a168 a171" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu166O">
                  <atomArray count="2 2 166 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10588.656800000024</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">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1842.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 16.00 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 6.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">166 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="14.181413"
                        xFract="0.97521053"
                        y3="0.53329"
                        yFract="0.03667265"
                        z3="1.84969"
                        zFract="0.08407682"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.181255"
                        xFract="0.01246433"
                        y3="10.5445"
                        yFract="0.72511162"
                        z3="0.168312"
                        zFract="0.00765055"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.083679"
                        xFract="0.89972286"
                        y3="4.51928"
                        yFract="0.31077647"
                        z3="2.18918"
                        zFract="0.09950818"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.306418"
                        xFract="0.02107139"
                        y3="8.31568"
                        yFract="0.57184278"
                        z3="1.08547"
                        zFract="0.04933955"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.5311"
                        xFract="0.79295696"
                        y3="14.205349"
                        yFract="0.97685653"
                        z3="1.14276"
                        zFract="0.05194364"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.9650"
                        xFract="0.75402807"
                        y3="11.6363"
                        yFract="0.80019123"
                        z3="1.81153"
                        zFract="0.08234227"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.5856"
                        xFract="0.72793794"
                        y3="4.37411"
                        yFract="0.30079359"
                        z3="1.64013"
                        zFract="0.07455136"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.7345"
                        xFract="0.73817732"
                        y3="7.81843"
                        yFract="0.53764849"
                        z3="1.49196"
                        zFract="0.06781636"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.0326"
                        xFract="0.89621032"
                        y3="12.1838"
                        yFract="0.83784105"
                        z3="0.642195"
                        zFract="0.02919068"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.1997"
                        xFract="0.83893445"
                        y3="2.33439"
                        yFract="0.16052855"
                        z3="1.38791"
                        zFract="0.06308682"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.9035"
                        xFract="0.88733253"
                        y3="6.7446"
                        yFract="0.46380462"
                        z3="1.14781"
                        zFract="0.05217318"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.5055"
                        xFract="0.85996334"
                        y3="9.57851"
                        yFract="0.65868357"
                        z3="1.03432"
                        zFract="0.04701455"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.822802"
                        xFract="0.05658147"
                        y3="12.7643"
                        yFract="0.87776019"
                        z3="1.45154"
                        zFract="0.06597909"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.778269"
                        xFract="0.05351908"
                        y3="3.02888"
                        yFract="0.20828641"
                        z3="1.57921"
                        zFract="0.07178227"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.461847"
                        xFract="0.03175974"
                        y3="5.36272"
                        yFract="0.36877715"
                        z3="0.682777"
                        zFract="0.03103532"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.47847"
                        xFract="0.17043647"
                        y3="9.11918"
                        yFract="0.62709691"
                        z3="21.845946"
                        zFract="0.99299755"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.06998"
                        xFract="0.14234592"
                        y3="0.751858"
                        yFract="0.05170288"
                        z3="1.34315"
                        zFract="0.06105227"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.30305"
                        xFract="0.1583734"
                        y3="11.6561"
                        yFract="0.80155281"
                        z3="21.742131"
                        zFract="0.98827868"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.74964"
                        xFract="0.18908397"
                        y3="4.11924"
                        yFract="0.28326699"
                        z3="0.211945"
                        zFract="0.00963386"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.47396"
                        xFract="0.17012634"
                        y3="6.59868"
                        yFract="0.45377017"
                        z3="21.9133833"
                        zFract="0.99606288"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.74791"
                        xFract="0.39526543"
                        y3="13.4454"
                        yFract="0.92459726"
                        z3="2.3861"
                        zFract="0.10845909"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.84223"
                        xFract="0.33298471"
                        y3="1.02248"
                        yFract="0.07031269"
                        z3="1.12592"
                        zFract="0.05117818"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.43594"
                        xFract="0.30504544"
                        y3="5.80892"
                        yFract="0.3994609"
                        z3="1.24126"
                        zFract="0.05642091"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.69932"
                        xFract="0.32315724"
                        y3="8.31939"
                        yFract="0.57209791"
                        z3="0.874927"
                        zFract="0.03976941"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.30286"
                        xFract="0.50219438"
                        y3="1.5559"
                        yFract="0.10699428"
                        z3="1.21631"
                        zFract="0.05528682"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.26614"
                        xFract="0.49966927"
                        y3="11.4860"
                        yFract="0.78985558"
                        z3="2.22017"
                        zFract="0.10091682"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.57942"
                        xFract="0.38367891"
                        y3="3.61076"
                        yFract="0.24830045"
                        z3="1.0827"
                        zFract="0.04921364"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.12453"
                        xFract="0.4899312"
                        y3="8.00642"
                        yFract="0.55057596"
                        z3="2.07849"
                        zFract="0.09447682"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.25473"
                        xFract="0.56765145"
                        y3="13.8039"
                        yFract="0.94925016"
                        z3="1.72283"
                        zFract="0.07831045"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.83302"
                        xFract="0.67618541"
                        y3="1.58417"
                        yFract="0.10893832"
                        z3="2.0566"
                        zFract="0.09348182"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.90415"
                        xFract="0.61230999"
                        y3="6.18352"
                        yFract="0.42522094"
                        z3="1.82917"
                        zFract="0.08314409"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.0089"
                        xFract="0.61951331"
                        y3="9.66343"
                        yFract="0.66452325"
                        z3="1.86616"
                        zFract="0.08482545"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="13.030549"
                        xFract="0.89606928"
                        y3="13.1093"
                        yFract="0.90148474"
                        z3="2.84957"
                        zFract="0.12952591"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="13.705601"
                        xFract="0.94249045"
                        y3="2.39712"
                        yFract="0.16484229"
                        z3="3.42399"
                        zFract="0.15563591"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.490839"
                        xFract="0.92772196"
                        y3="6.40912"
                        yFract="0.44073473"
                        z3="4.89032"
                        zFract="0.22228727"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.949077"
                        xFract="0.95923352"
                        y3="10.7012"
                        yFract="0.73588738"
                        z3="2.71068"
                        zFract="0.12321273"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.1953"
                        xFract="0.70109825"
                        y3="13.6398"
                        yFract="0.93796553"
                        z3="3.16846"
                        zFract="0.14402091"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.0904"
                        xFract="0.69388462"
                        y3="0.941564"
                        yFract="0.06474835"
                        z3="4.9308"
                        zFract="0.22412727"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.4503"
                        xFract="0.7874006"
                        y3="6.14349"
                        yFract="0.42246821"
                        z3="3.24879"
                        zFract="0.14767227"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.0917"
                        xFract="0.76274082"
                        y3="9.5374"
                        yFract="0.65585657"
                        z3="3.17354"
                        zFract="0.14425182"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="11.9527"
                        xFract="0.82194905"
                        y3="0.804241"
                        yFract="0.05530509"
                        z3="3.23648"
                        zFract="0.14711273"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="11.7359"
                        xFract="0.8070404"
                        y3="11.4742"
                        yFract="0.78904413"
                        z3="4.3083"
                        zFract="0.19583182"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="13.0449"
                        xFract="0.89705615"
                        y3="3.90915"
                        yFract="0.26881977"
                        z3="5.28731"
                        zFract="0.24033227"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="13.1071"
                        xFract="0.90133345"
                        y3="8.23456"
                        yFract="0.56626442"
                        z3="3.11455"
                        zFract="0.14157045"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.71957"
                        xFract="0.11824934"
                        y3="13.498579"
                        yFract="0.92825421"
                        z3="3.61435"
                        zFract="0.16428864"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.97326"
                        xFract="0.13569479"
                        y3="10.3444"
                        yFract="0.71135139"
                        z3="1.83239"
                        zFract="0.08329045"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="0.35306"
                        xFract="0.02427881"
                        y3="4.43334"
                        yFract="0.30486665"
                        z3="3.82588"
                        zFract="0.17390364"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.32634"
                        xFract="0.02244136"
                        y3="6.56512"
                        yFract="0.45146236"
                        z3="2.78713"
                        zFract="0.12668773"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.48755"
                        xFract="0.23982769"
                        y3="13.2851"
                        yFract="0.91357394"
                        z3="1.14956"
                        zFract="0.05225273"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="1.57232"
                        xFract="0.10812343"
                        y3="1.7461"
                        yFract="0.12007373"
                        z3="3.56162"
                        zFract="0.16189182"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.31786"
                        xFract="0.15939184"
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               <formula concise="C2H2Cu166O">
                  <atomArray count="2 2 166 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10588.656800000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
