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                  <bond atomRefs2="a112 a155" order="S"/>
                  <bond atomRefs2="a112 a125" order="S"/>
                  <bond atomRefs2="a113 a149" order="S"/>
                  <bond atomRefs2="a113 a115" order="S"/>
                  <bond atomRefs2="a113 a154" order="S"/>
                  <bond atomRefs2="a113 a147" order="S"/>
                  <bond atomRefs2="a113 a128" order="S"/>
                  <bond atomRefs2="a113 a125" order="S"/>
                  <bond atomRefs2="a113 a148" order="S"/>
                  <bond atomRefs2="a113 a116" order="S"/>
                  <bond atomRefs2="a113 a129" order="S"/>
                  <bond atomRefs2="a114 a119" order="S"/>
                  <bond atomRefs2="a114 a151" order="S"/>
                  <bond atomRefs2="a114 a148" order="S"/>
                  <bond atomRefs2="a114 a150" order="S"/>
                  <bond atomRefs2="a114 a116" order="S"/>
                  <bond atomRefs2="a114 a117" order="S"/>
                  <bond atomRefs2="a114 a152" order="S"/>
                  <bond atomRefs2="a114 a129" order="S"/>
                  <bond atomRefs2="a114 a159" order="S"/>
                  <bond atomRefs2="a114 a121" order="S"/>
                  <bond atomRefs2="a114 a160" order="S"/>
                  <bond atomRefs2="a114 a149" order="S"/>
                  <bond atomRefs2="a115 a148" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a116 a148" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a129" order="S"/>
                  <bond atomRefs2="a116 a121" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
                  <bond atomRefs2="a117 a151" order="S"/>
                  <bond atomRefs2="a117 a148" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a157" order="S"/>
                  <bond atomRefs2="a119 a160" order="S"/>
                  <bond atomRefs2="a119 a122" order="S"/>
                  <bond atomRefs2="a119 a153" order="S"/>
                  <bond atomRefs2="a119 a121" order="S"/>
                  <bond atomRefs2="a119 a151" order="S"/>
                  <bond atomRefs2="a119 a157" order="S"/>
                  <bond atomRefs2="a120 a129" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a131" order="S"/>
                  <bond atomRefs2="a120 a132" order="S"/>
                  <bond atomRefs2="a121 a129" order="S"/>
                  <bond atomRefs2="a121 a160" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a132" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a158" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a144" order="S"/>
                  <bond atomRefs2="a123 a141" order="S"/>
                  <bond atomRefs2="a123 a162" order="S"/>
                  <bond atomRefs2="a123 a132" order="S"/>
                  <bond atomRefs2="a124 a141" order="S"/>
                  <bond atomRefs2="a124 a158" order="S"/>
                  <bond atomRefs2="a125 a127" order="S"/>
                  <bond atomRefs2="a125 a128" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a125 a131" order="S"/>
                  <bond atomRefs2="a125 a154" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a166" order="S"/>
                  <bond atomRefs2="a126 a164" order="S"/>
                  <bond atomRefs2="a126 a131" order="S"/>
                  <bond atomRefs2="a126 a138" order="S"/>
                  <bond atomRefs2="a128 a165" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a128 a166" order="S"/>
                  <bond atomRefs2="a128 a164" order="S"/>
                  <bond atomRefs2="a128 a154" order="S"/>
                  <bond atomRefs2="a128 a156" order="S"/>
                  <bond atomRefs2="a129 a159" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a130 a165" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a159" order="S"/>
                  <bond atomRefs2="a130 a163" order="S"/>
                  <bond atomRefs2="a130 a139" order="S"/>
                  <bond atomRefs2="a132 a144" order="S"/>
                  <bond atomRefs2="a132 a161" order="S"/>
                  <bond atomRefs2="a132 a159" order="S"/>
                  <bond atomRefs2="a132 a160" order="S"/>
                  <bond atomRefs2="a133 a136" order="S"/>
                  <bond atomRefs2="a133 a167" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a145" order="S"/>
                  <bond atomRefs2="a134 a142" order="S"/>
                  <bond atomRefs2="a135 a145" order="S"/>
                  <bond atomRefs2="a136 a167" order="S"/>
                  <bond atomRefs2="a137 a146" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a164" order="S"/>
                  <bond atomRefs2="a139 a163" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a142" order="S"/>
                  <bond atomRefs2="a139 a143" order="S"/>
                  <bond atomRefs2="a139 a164" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a167" order="S"/>
                  <bond atomRefs2="a141 a144" order="S"/>
                  <bond atomRefs2="a141 a162" order="S"/>
                  <bond atomRefs2="a141 a146" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a143 a163" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a161" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a162" order="S"/>
                  <bond atomRefs2="a144 a161" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a147 a154" order="S"/>
                  <bond atomRefs2="a147 a156" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a149 a156" order="S"/>
                  <bond atomRefs2="a149 a165" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a159" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a151 a157" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a152 a160" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a159" order="S"/>
                  <bond atomRefs2="a153 a160" order="S"/>
                  <bond atomRefs2="a153 a158" order="S"/>
                  <bond atomRefs2="a153 a157" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a166" order="S"/>
                  <bond atomRefs2="a156 a166" order="S"/>
                  <bond atomRefs2="a156 a165" order="S"/>
                  <bond atomRefs2="a158 a162" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a165" order="S"/>
                  <bond atomRefs2="a159 a163" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a163 a168" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a168 a170" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a169 a171" order="S"/>
                  <bond atomRefs2="a169 a172" order="S"/>
                  <bond atomRefs2="a170 a173" order="S"/>
               </bondArray>
               <formula concise="C2H3Cu166O2">
                  <atomArray count="2 3 166 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10604.656200000025</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">1849.0000</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 2 2 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.337489"
                        xFract="0.02320804"
                        y3="0.186902"
                        yFract="0.01285265"
                        z3="2.06665"
                        zFract="0.09393864"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.57626"
                        xFract="0.93359609"
                        y3="10.8173"
                        yFract="0.74387121"
                        z3="0.943478"
                        zFract="0.04288536"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.643973"
                        xFract="0.93825249"
                        y3="2.88728"
                        yFract="0.19854903"
                        z3="1.11936"
                        zFract="0.05088"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.300454"
                        xFract="0.9833966"
                        y3="7.67651"
                        yFract="0.5278891"
                        z3="0.3623"
                        zFract="0.01646818"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.19484"
                        xFract="0.63229981"
                        y3="0.361731"
                        yFract="0.02487509"
                        z3="2.23107"
                        zFract="0.10141227"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.5820"
                        xFract="0.72769038"
                        y3="10.8624"
                        yFract="0.74697259"
                        z3="1.16399"
                        zFract="0.05290864"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.2871"
                        xFract="0.77617786"
                        y3="2.53095"
                        yFract="0.17404536"
                        z3="0.455329"
                        zFract="0.02069677"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.5520"
                        xFract="0.72562738"
                        y3="6.7413"
                        yFract="0.46357769"
                        z3="0.55032"
                        zFract="0.02501455"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="11.0849"
                        xFract="0.76227321"
                        y3="13.3491"
                        yFract="0.91797502"
                        z3="1.37901"
                        zFract="0.06268227"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.5481"
                        xFract="0.8628928"
                        y3="0.749016"
                        yFract="0.05150744"
                        z3="1.76474"
                        zFract="0.08021545"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.3704"
                        xFract="0.85067294"
                        y3="4.86612"
                        yFract="0.33462755"
                        z3="0.10134"
                        zFract="0.00460636"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.1976"
                        xFract="0.83879004"
                        y3="8.79799"
                        yFract="0.6050097"
                        z3="0.880965"
                        zFract="0.04004386"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.817167"
                        xFract="0.05619397"
                        y3="12.3184"
                        yFract="0.84709707"
                        z3="1.54112"
                        zFract="0.07005091"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.27609"
                        xFract="0.15651945"
                        y3="1.43027"
                        yFract="0.0983551"
                        z3="1.19297"
                        zFract="0.05422591"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.58112"
                        xFract="0.10872858"
                        y3="6.02446"
                        yFract="0.41428289"
                        z3="21.722275"
                        zFract="0.98737614"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.36282"
                        xFract="0.09371678"
                        y3="9.73126"
                        yFract="0.6691877"
                        z3="0.977309"
                        zFract="0.04442314"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.75829"
                        xFract="0.1896788"
                        y3="13.728397"
                        yFract="0.94405806"
                        z3="1.87226"
                        zFract="0.08510273"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.25509"
                        xFract="0.22384215"
                        y3="11.3391"
                        yFract="0.77975373"
                        z3="1.60058"
                        zFract="0.07275364"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.51379"
                        xFract="0.31039894"
                        y3="3.46476"
                        yFract="0.23826049"
                        z3="0.869795"
                        zFract="0.03953614"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.05546"
                        xFract="0.21011424"
                        y3="7.88092"
                        yFract="0.54194573"
                        z3="0.341263"
                        zFract="0.01551195"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.11965"
                        xFract="0.352062"
                        y3="13.1168"
                        yFract="0.90200049"
                        z3="2.37585"
                        zFract="0.10799318"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.60018"
                        xFract="0.3163397"
                        y3="1.04952"
                        yFract="0.07217214"
                        z3="2.0517"
                        zFract="0.09325909"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.55533"
                        xFract="0.31325551"
                        y3="5.89977"
                        yFract="0.40570836"
                        z3="21.791182"
                        zFract="0.99050827"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.85985"
                        xFract="0.33419638"
                        y3="9.51056"
                        yFract="0.65401087"
                        z3="0.878378"
                        zFract="0.03992627"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.78771"
                        xFract="0.46676916"
                        y3="0.395534"
                        yFract="0.02719961"
                        z3="3.25463"
                        zFract="0.14793773"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.68313"
                        xFract="0.45957753"
                        y3="11.1688"
                        yFract="0.76804274"
                        z3="1.39291"
                        zFract="0.06331409"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.89221"
                        xFract="0.47395529"
                        y3="3.32727"
                        yFract="0.22880574"
                        z3="21.9779762"
                        zFract="0.99899892"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.44913"
                        xFract="0.44348609"
                        y3="7.62494"
                        yFract="0.5243428"
                        z3="0.206927"
                        zFract="0.00940577"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.73031"
                        xFract="0.60035557"
                        y3="12.5687"
                        yFract="0.8643094"
                        z3="1.63374"
                        zFract="0.07426091"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="8.8979"
                        xFract="0.6118802"
                        y3="2.6552"
                        yFract="0.18258963"
                        z3="1.29591"
                        zFract="0.058905"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.80199"
                        xFract="0.60528477"
                        y3="4.9426"
                        yFract="0.33988683"
                        z3="0.306111"
                        zFract="0.01391414"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.41775"
                        xFract="0.57886181"
                        y3="9.32806"
                        yFract="0.64146093"
                        z3="0.669736"
                        zFract="0.03044255"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="13.144319"
                        xFract="0.90389288"
                        y3="12.8356"
                        yFract="0.88266326"
                        z3="2.72167"
                        zFract="0.12371227"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.608929"
                        xFract="0.0418741"
                        y3="2.43365"
                        yFract="0.16735435"
                        z3="3.02517"
                        zFract="0.13750773"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.417355"
                        xFract="0.99143551"
                        y3="5.32544"
                        yFract="0.36621352"
                        z3="1.32565"
                        zFract="0.06025682"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="14.198267"
                        xFract="0.97636952"
                        y3="8.92739"
                        yFract="0.61390813"
                        z3="2.5736"
                        zFract="0.11698182"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.5045"
                        xFract="0.72236095"
                        y3="12.1452"
                        yFract="0.83518666"
                        z3="3.41566"
                        zFract="0.15525727"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.8813"
                        xFract="0.74827229"
                        y3="2.21526"
                        yFract="0.15233636"
                        z3="2.84883"
                        zFract="0.12949227"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.7696"
                        xFract="0.74059103"
                        y3="4.48451"
                        yFract="0.30838545"
                        z3="1.82063"
                        zFract="0.08275591"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.2504"
                        xFract="0.70488731"
                        y3="8.62327"
                        yFract="0.59299477"
                        z3="2.2134"
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            </molecule>
         </module>
      </module>
   </module>
</module>
