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                  <bond atomRefs2="a119 a135" order="S"/>
                  <bond atomRefs2="a119 a143" order="S"/>
                  <bond atomRefs2="a119 a123" order="S"/>
                  <bond atomRefs2="a119 a141" order="S"/>
                  <bond atomRefs2="a119 a168" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a120 a122" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a123" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a124" order="S"/>
                  <bond atomRefs2="a121 a127" order="S"/>
                  <bond atomRefs2="a121 a126" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a144" order="S"/>
                  <bond atomRefs2="a122 a147" order="S"/>
                  <bond atomRefs2="a122 a126" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a138" order="S"/>
                  <bond atomRefs2="a122 a143" order="S"/>
                  <bond atomRefs2="a123 a141" order="S"/>
                  <bond atomRefs2="a123 a150" order="S"/>
                  <bond atomRefs2="a123 a127" order="S"/>
                  <bond atomRefs2="a123 a143" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a125 a128" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a153" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a144" order="S"/>
                  <bond atomRefs2="a126 a147" order="S"/>
                  <bond atomRefs2="a127 a153" order="S"/>
                  <bond atomRefs2="a127 a151" order="S"/>
                  <bond atomRefs2="a127 a144" order="S"/>
                  <bond atomRefs2="a128 a153" order="S"/>
                  <bond atomRefs2="a128 a154" order="S"/>
                  <bond atomRefs2="a129 a133" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a130 a137" order="S"/>
                  <bond atomRefs2="a130 a136" order="S"/>
                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a132 a139" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a139" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a157" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a142" order="S"/>
                  <bond atomRefs2="a135 a143" order="S"/>
                  <bond atomRefs2="a135 a140" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a157" order="S"/>
                  <bond atomRefs2="a136 a140" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a138 a143" order="S"/>
                  <bond atomRefs2="a138 a145" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a147" order="S"/>
                  <bond atomRefs2="a140 a162" order="S"/>
                  <bond atomRefs2="a140 a157" order="S"/>
                  <bond atomRefs2="a140 a156" order="S"/>
                  <bond atomRefs2="a140 a158" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a143" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a141 a150" order="S"/>
                  <bond atomRefs2="a141 a149" order="S"/>
                  <bond atomRefs2="a141 a146" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a142 a162" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a160" order="S"/>
                  <bond atomRefs2="a142 a156" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a148" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a144 a150" order="S"/>
                  <bond atomRefs2="a144 a152" order="S"/>
                  <bond atomRefs2="a144 a153" order="S"/>
                  <bond atomRefs2="a145 a162" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a163" order="S"/>
                  <bond atomRefs2="a145 a158" order="S"/>
                  <bond atomRefs2="a146 a166" order="S"/>
                  <bond atomRefs2="a146 a162" order="S"/>
                  <bond atomRefs2="a146 a160" order="S"/>
                  <bond atomRefs2="a146 a163" order="S"/>
                  <bond atomRefs2="a146 a150" order="S"/>
                  <bond atomRefs2="a146 a152" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a152" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a148 a163" order="S"/>
                  <bond atomRefs2="a149 a166" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a160" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a151 a155" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a152 a163" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a156 a162" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a164" order="S"/>
                  <bond atomRefs2="a158 a162" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a164" order="S"/>
                  <bond atomRefs2="a159 a162" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a160 a166" order="S"/>
                  <bond atomRefs2="a160 a162" order="S"/>
                  <bond atomRefs2="a160 a165" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a161 a165" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a162 a165" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a167 a169" order="S"/>
                  <bond atomRefs2="a168 a170" order="S"/>
                  <bond atomRefs2="a168 a171" order="S"/>
                  <bond atomRefs2="a168 a169" 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="12.415329"
                        xFract="0.85376257"
                        y3="1.05928"
                        yFract="0.07284331"
                        z3="0.610132"
                        zFract="0.02773327"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.378505"
                        xFract="0.98876392"
                        y3="11.7210"
                        yFract="0.80601578"
                        z3="1.67175"
                        zFract="0.07598864"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.830368"
                        xFract="0.95107028"
                        y3="4.22179"
                        yFract="0.29031903"
                        z3="2.26138"
                        zFract="0.10279"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.021506"
                        xFract="0.96421423"
                        y3="6.66666"
                        yFract="0.45844494"
                        z3="1.90565"
                        zFract="0.08662045"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.39035"
                        xFract="0.5769776"
                        y3="13.369879"
                        yFract="0.91940392"
                        z3="0.695764"
                        zFract="0.03162564"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.1923"
                        xFract="0.70089195"
                        y3="12.1870"
                        yFract="0.83806111"
                        z3="1.99528"
                        zFract="0.09069455"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="9.83519"
                        xFract="0.67633464"
                        y3="2.60729"
                        yFract="0.17929501"
                        z3="1.08833"
                        zFract="0.04946955"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.0007"
                        xFract="0.68771623"
                        y3="6.73808"
                        yFract="0.46335626"
                        z3="0.37711"
                        zFract="0.01714136"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.3013"
                        xFract="0.84592116"
                        y3="13.1444"
                        yFract="0.90389845"
                        z3="1.0116"
                        zFract="0.04598182"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="10.3204"
                        xFract="0.70970098"
                        y3="0.195302"
                        yFract="0.0134303"
                        z3="1.63857"
                        zFract="0.07448045"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="11.6780"
                        xFract="0.8030588"
                        y3="5.40152"
                        yFract="0.3714453"
                        z3="1.74145"
                        zFract="0.07915682"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.1118"
                        xFract="0.83288984"
                        y3="10.6372"
                        yFract="0.73148631"
                        z3="1.27617"
                        zFract="0.05800773"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.91687"
                        xFract="0.13181703"
                        y3="12.2856"
                        yFract="0.84484152"
                        z3="0.374652"
                        zFract="0.01702964"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="14.360359"
                        xFract="0.98751607"
                        y3="1.92572"
                        yFract="0.13242562"
                        z3="1.8875"
                        zFract="0.08579545"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.5939"
                        xFract="0.10960742"
                        y3="5.35156"
                        yFract="0.36800971"
                        z3="2.49696"
                        zFract="0.11349818"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="14.225102"
                        xFract="0.97821488"
                        y3="9.17594"
                        yFract="0.63100012"
                        z3="1.70154"
                        zFract="0.07734273"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.82776"
                        xFract="0.26322284"
                        y3="13.833803"
                        yFract="0.9513065"
                        z3="1.12132"
                        zFract="0.05096909"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="4.13323"
                        xFract="0.28422904"
                        y3="11.3311"
                        yFract="0.7792036"
                        z3="1.25577"
                        zFract="0.05708045"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.39598"
                        xFract="0.23353071"
                        y3="3.53411"
                        yFract="0.24302947"
                        z3="2.04213"
                        zFract="0.09282409"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.84275"
                        xFract="0.12672004"
                        y3="7.85553"
                        yFract="0.54019974"
                        z3="2.33284"
                        zFract="0.10603818"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34923"
                        xFract="0.43661629"
                        y3="12.4164"
                        yFract="0.85383621"
                        z3="1.90323"
                        zFract="0.08651045"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.66426"
                        xFract="0.32074628"
                        y3="1.66645"
                        yFract="0.11459645"
                        z3="1.07341"
                        zFract="0.04879136"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.88648"
                        xFract="0.26726083"
                        y3="6.11758"
                        yFract="0.42068646"
                        z3="1.78777"
                        zFract="0.08126227"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.00762"
                        xFract="0.27559124"
                        y3="8.76064"
                        yFract="0.60244126"
                        z3="1.47215"
                        zFract="0.06691591"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.12188"
                        xFract="0.42098216"
                        y3="14.341654"
                        yFract="0.98622979"
                        z3="0.392249"
                        zFract="0.0178295"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.21533"
                        xFract="0.42740841"
                        y3="9.92907"
                        yFract="0.68279047"
                        z3="1.95249"
                        zFract="0.08874955"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.46186"
                        xFract="0.37559469"
                        y3="4.07297"
                        yFract="0.28008515"
                        z3="0.862912"
                        zFract="0.03922327"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.07305"
                        xFract="0.41762427"
                        y3="7.48913"
                        yFract="0.51500358"
                        z3="2.26779"
                        zFract="0.10308136"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.28245"
                        xFract="0.56955766"
                        y3="10.8796"
                        yFract="0.74815538"
                        z3="0.923538"
                        zFract="0.041979"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.75791"
                        xFract="0.53348672"
                        y3="1.12567"
                        yFract="0.07740873"
                        z3="1.67051"
                        zFract="0.07593227"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.89474"
                        xFract="0.54289608"
                        y3="5.90413"
                        yFract="0.40600818"
                        z3="1.47709"
                        zFract="0.06714045"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.18866"
                        xFract="0.56310802"
                        y3="8.35902"
                        yFract="0.57482314"
                        z3="1.08953"
                        zFract="0.04952409"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.114829"
                        xFract="0.00789642"
                        y3="12.8810"
                        yFract="0.88578527"
                        z3="4.20535"
                        zFract="0.19115227"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="12.716949"
                        xFract="0.87450401"
                        y3="0.223263"
                        yFract="0.01535308"
                        z3="2.88448"
                        zFract="0.13111273"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.282167"
                        xFract="0.98213906"
                        y3="5.47951"
                        yFract="0.37680842"
                        z3="4.26349"
                        zFract="0.193795"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="14.5186342"
                        xFract="0.99840015"
                        y3="7.97964"
                        yFract="0.54873438"
                        z3="3.9482"
                        zFract="0.17946364"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.6499"
                        xFract="0.73235965"
                        y3="13.8469"
                        yFract="0.95220714"
                        z3="3.99711"
                        zFract="0.18168682"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="9.51637"
                        xFract="0.6544104"
                        y3="1.81544"
                        yFract="0.12484202"
                        z3="3.42072"
                        zFract="0.15548727"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.70601"
                        xFract="0.66745134"
                        y3="4.40105"
                        yFract="0.30264617"
                        z3="2.91426"
                        zFract="0.13246636"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.0323"
                        xFract="0.68988926"
                        y3="9.60499"
                        yFract="0.66050452"
                        z3="2.26505"
                        zFract="0.10295682"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="11.7275"
                        xFract="0.80646276"
                        y3="1.62928"
                        yFract="0.11204039"
                        z3="4.78446"
                        zFract="0.21747545"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.4830"
                        xFract="0.85841608"
                        y3="12.1792"
                        yFract="0.83752473"
                        z3="3.27762"
                        zFract="0.14898273"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="11.8712"
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            </molecule>
         </module>
      </module>
   </module>
</module>
