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                  <bond atomRefs2="a120 a153" order="S"/>
                  <bond atomRefs2="a120 a129" order="S"/>
                  <bond atomRefs2="a120 a154" order="S"/>
                  <bond atomRefs2="a120 a128" order="S"/>
                  <bond atomRefs2="a120 a123" order="S"/>
                  <bond atomRefs2="a121 a156" order="S"/>
                  <bond atomRefs2="a121 a124" order="S"/>
                  <bond atomRefs2="a121 a149" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a126" order="S"/>
                  <bond atomRefs2="a121 a129" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a122 a156" order="S"/>
                  <bond atomRefs2="a122 a139" order="S"/>
                  <bond atomRefs2="a122 a126" order="S"/>
                  <bond atomRefs2="a122 a161" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a160" order="S"/>
                  <bond atomRefs2="a122 a159" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a156" order="S"/>
                  <bond atomRefs2="a123 a154" order="S"/>
                  <bond atomRefs2="a123 a128" order="S"/>
                  <bond atomRefs2="a123 a129" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a151" order="S"/>
                  <bond atomRefs2="a124 a159" order="S"/>
                  <bond atomRefs2="a124 a160" order="S"/>
                  <bond atomRefs2="a124 a149" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a127 a155" order="S"/>
                  <bond atomRefs2="a127 a158" order="S"/>
                  <bond atomRefs2="a127 a157" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a152" order="S"/>
                  <bond atomRefs2="a127 a150" order="S"/>
                  <bond atomRefs2="a128 a155" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a130 a135" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a147" order="S"/>
                  <bond atomRefs2="a131 a136" order="S"/>
                  <bond atomRefs2="a131 a162" order="S"/>
                  <bond atomRefs2="a132 a147" order="S"/>
                  <bond atomRefs2="a132 a135" order="S"/>
                  <bond atomRefs2="a132 a136" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a145" order="S"/>
                  <bond atomRefs2="a133 a163" order="S"/>
                  <bond atomRefs2="a133 a137" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a140" order="S"/>
                  <bond atomRefs2="a135 a145" order="S"/>
                  <bond atomRefs2="a136 a162" order="S"/>
                  <bond atomRefs2="a136 a140" order="S"/>
                  <bond atomRefs2="a137 a163" order="S"/>
                  <bond atomRefs2="a137 a142" order="S"/>
                  <bond atomRefs2="a137 a146" order="S"/>
                  <bond atomRefs2="a138 a154" order="S"/>
                  <bond atomRefs2="a138 a167" order="S"/>
                  <bond atomRefs2="a138 a164" order="S"/>
                  <bond atomRefs2="a138 a161" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a145" order="S"/>
                  <bond atomRefs2="a138 a166" order="S"/>
                  <bond atomRefs2="a138 a168" order="S"/>
                  <bond atomRefs2="a138 a144" order="S"/>
                  <bond atomRefs2="a139 a161" order="S"/>
                  <bond atomRefs2="a139 a159" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a141 a162" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a143 a155" order="S"/>
                  <bond atomRefs2="a143 a158" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a168" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a155" order="S"/>
                  <bond atomRefs2="a144 a154" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a149 a160" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a150 a157" order="S"/>
                  <bond atomRefs2="a151 a160" order="S"/>
                  <bond atomRefs2="a152 a157" order="S"/>
                  <bond atomRefs2="a153 a156" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a161" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a160" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a164 a167" order="S"/>
                  <bond atomRefs2="a165 a169" order="S"/>
                  <bond atomRefs2="a165 a168" order="S"/>
                  <bond atomRefs2="a166 a170" order="S"/>
                  <bond atomRefs2="a166 a168" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a167 a171" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu161O4">
                  <atomArray count="3 3 161 4" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10330.935700000025</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">1810.0000</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">161 4 3 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="0.868571"
                        xFract="0.05972886"
                        y3="0.702942"
                        yFract="0.04833908"
                        z3="1.89575"
                        zFract="0.08617045"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.836093"
                        xFract="0.95146397"
                        y3="11.4160"
                        yFract="0.7850419"
                        z3="1.29034"
                        zFract="0.05865182"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.551822"
                        xFract="0.03794704"
                        y3="3.67737"
                        yFract="0.252881"
                        z3="1.41312"
                        zFract="0.06423273"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.766704"
                        xFract="0.05272379"
                        y3="7.37344"
                        yFract="0.50704794"
                        z3="0.467337"
                        zFract="0.02124259"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.2148"
                        xFract="0.77120602"
                        y3="0.586508"
                        yFract="0.04033228"
                        z3="1.35655"
                        zFract="0.06166136"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.4107"
                        xFract="0.78467743"
                        y3="12.3756"
                        yFract="0.85103053"
                        z3="1.24685"
                        zFract="0.056675"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.1063"
                        xFract="0.76374482"
                        y3="3.14958"
                        yFract="0.21658657"
                        z3="1.2686"
                        zFract="0.05766364"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.6680"
                        xFract="0.80237113"
                        y3="7.5902"
                        yFract="0.52195384"
                        z3="0.411137"
                        zFract="0.01868805"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.3385"
                        xFract="0.91724609"
                        y3="13.9055"
                        yFract="0.95623687"
                        z3="1.48192"
                        zFract="0.06736"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.2901"
                        xFract="0.91391778"
                        y3="1.97934"
                        yFract="0.1361129"
                        z3="1.42505"
                        zFract="0.064775"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.9994"
                        xFract="0.89392726"
                        y3="5.29968"
                        yFract="0.36444209"
                        z3="0.881091"
                        zFract="0.04004959"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.6126"
                        xFract="0.93609507"
                        y3="9.23286"
                        yFract="0.63491433"
                        z3="0.0914033"
                        zFract="0.0041547"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.29837"
                        xFract="0.08928476"
                        y3="12.8156"
                        yFract="0.88128793"
                        z3="1.22834"
                        zFract="0.05583364"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.65396"
                        xFract="0.18250436"
                        y3="2.32743"
                        yFract="0.16004994"
                        z3="1.99077"
                        zFract="0.09048955"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.29562"
                        xFract="0.15786246"
                        y3="5.48858"
                        yFract="0.37743214"
                        z3="1.05724"
                        zFract="0.04805636"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.35991"
                        xFract="0.09351667"
                        y3="9.94209"
                        yFract="0.68368581"
                        z3="0.687849"
                        zFract="0.03126586"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.14615"
                        xFract="0.2163507"
                        y3="14.4775374"
                        yFract="0.99557406"
                        z3="0.999039"
                        zFract="0.04541086"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.23575"
                        xFract="0.2225122"
                        y3="11.6546"
                        yFract="0.80144966"
                        z3="0.198528"
                        zFract="0.009024"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.27574"
                        xFract="0.294029"
                        y3="4.1457"
                        yFract="0.28508656"
                        z3="1.73894"
                        zFract="0.07904273"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.24799"
                        xFract="0.22335391"
                        y3="7.79418"
                        yFract="0.53598089"
                        z3="1.00179"
                        zFract="0.04553591"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.51806"
                        xFract="0.37945938"
                        y3="12.3090"
                        yFract="0.84645066"
                        z3="0.957087"
                        zFract="0.04350395"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.78465"
                        xFract="0.32902512"
                        y3="1.81585"
                        yFract="0.12487021"
                        z3="0.780439"
                        zFract="0.0354745"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.7959"
                        xFract="0.39856555"
                        y3="6.03743"
                        yFract="0.4151748"
                        z3="1.3443"
                        zFract="0.06110455"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.49822"
                        xFract="0.37809505"
                        y3="9.87156"
                        yFract="0.67883569"
                        z3="0.466124"
                        zFract="0.02118745"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.3275"
                        xFract="0.5038888"
                        y3="14.048989"
                        yFract="0.96610415"
                        z3="0.821227"
                        zFract="0.0373285"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.65027"
                        xFract="0.52608466"
                        y3="11.6889"
                        yFract="0.80380836"
                        z3="21.870984"
                        zFract="0.99413564"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3850"
                        xFract="0.43907608"
                        y3="3.70674"
                        yFract="0.25490068"
                        z3="0.459922"
                        zFract="0.02090555"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.42287"
                        xFract="0.51044709"
                        y3="7.89631"
                        yFract="0.54300405"
                        z3="0.904183"
                        zFract="0.04109923"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.63763"
                        xFract="0.66274907"
                        y3="13.7083"
                        yFract="0.94267606"
                        z3="0.0320176"
                        zFract="0.00145535"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.07134"
                        xFract="0.62380711"
                        y3="1.50539"
                        yFract="0.10352087"
                        z3="0.600876"
                        zFract="0.02731255"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.3146"
                        xFract="0.70930213"
                        y3="5.55363"
                        yFract="0.38190542"
                        z3="1.01915"
                        zFract="0.046325"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.68106"
                        xFract="0.66573561"
                        y3="10.1032"
                        yFract="0.69476483"
                        z3="0.504356"
                        zFract="0.02292527"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.163203"
                        xFract="0.01122295"
                        y3="13.3898"
                        yFract="0.92077383"
                        z3="3.37888"
                        zFract="0.15358545"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.678183"
                        xFract="0.04663648"
                        y3="2.55052"
                        yFract="0.17539112"
                        z3="3.62659"
                        zFract="0.164845"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.289115"
                        xFract="0.01988152"
                        y3="5.88649"
                        yFract="0.40479514"
                        z3="2.50678"
                        zFract="0.11394455"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.844415"
                        xFract="0.95203625"
                        y3="9.79822"
                        yFract="0.67379233"
                        z3="3.20876"
                        zFract="0.14585273"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.3228"
                        xFract="0.77863283"
                        y3="14.0421"
                        yFract="0.96563042"
                        z3="3.58388"
                        zFract="0.16290364"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="11.1861"
                        xFract="0.76923241"
                        y3="2.01646"
                        yFract="0.13866552"
                        z3="3.59457"
                        zFract="0.16338955"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.8175"
                        xFract="0.81265177"
                        y3="6.18997"
                        yFract="0.42566449"
                        z3="2.82596"
                        zFract="0.12845273"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.8174"
                        xFract="0.8126449"
                        y3="9.90593"
                        yFract="0.6811992"
                        z3="1.66865"
                        zFract="0.07584773"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.4021"
                        xFract="0.92161966"
                        y3="0.944415"
                        yFract="0.06494441"
                        z3="3.6337"
                        zFract="0.16516818"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.6125"
                        xFract="0.86732139"
                        y3="11.9952"
                        yFract="0.82487163"
                        z3="3.37915"
                        zFract="0.15359773"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.9862"
                        xFract="0.89301954"
                        y3="3.91725"
                        yFract="0.26937678"
                        z3="2.96603"
                        zFract="0.13481955"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="13.4278"
                        xFract="0.92338697"
                        y3="7.78653"
                        yFract="0.53545483"
                        z3="2.00247"
                        zFract="0.09102136"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="3.05788"
                        xFract="0.21028065"
                        y3="0.328349"
                        yFract="0.02257951"
                        z3="3.53584"
                        zFract="0.16072"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.48253"
                        xFract="0.10194886"
                        y3="10.9424"
                        yFract="0.75247394"
                        z3="2.9815"
                        zFract="0.13552273"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="2.22221"
                        xFract="0.15281429"
                        y3="4.43388"
                        yFract="0.30490378"
                        z3="3.29522"
                        zFract="0.14978273"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.32301"
                        xFract="0.09097918"
                        y3="8.37179"
                        yFract="0.57570129"
                        z3="2.66661"
                        zFract="0.12120955"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.55505"
                        xFract="0.24446945"
                        y3="12.5369"
                        yFract="0.86212262"
                        z3="2.45044"
                        zFract="0.11138364"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="4.87502"
                        xFract="0.33523957"
                        y3="2.1472"
                        yFract="0.14765609"
                        z3="3.24634"
                        zFract="0.14756091"/>
                  <atom elementType="Cu"
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         </module>
      </module>
   </module>
</module>
