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                  <bond atomRefs2="a127 a139" order="S"/>
                  <bond atomRefs2="a127 a137" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a128 a145" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a129 a152" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a135" order="S"/>
                  <bond atomRefs2="a129 a154" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a130 a145" order="S"/>
                  <bond atomRefs2="a130 a135" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a165" order="S"/>
                  <bond atomRefs2="a131 a152" order="S"/>
                  <bond atomRefs2="a131 a150" order="S"/>
                  <bond atomRefs2="a131 a163" order="S"/>
                  <bond atomRefs2="a131 a160" order="S"/>
                  <bond atomRefs2="a131 a165" order="S"/>
                  <bond atomRefs2="a131 a154" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a135" order="S"/>
                  <bond atomRefs2="a133 a146" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a146" order="S"/>
                  <bond atomRefs2="a135 a154" order="S"/>
                  <bond atomRefs2="a135 a165" order="S"/>
                  <bond atomRefs2="a136 a148" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a136 a147" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a136 a161" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a142" order="S"/>
                  <bond atomRefs2="a137 a141" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a144" order="S"/>
                  <bond atomRefs2="a137 a161" order="S"/>
                  <bond atomRefs2="a138 a142" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a147" order="S"/>
                  <bond atomRefs2="a139 a148" order="S"/>
                  <bond atomRefs2="a139 a149" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a141 a144" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a162" order="S"/>
                  <bond atomRefs2="a146 a154" order="S"/>
                  <bond atomRefs2="a146 a153" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a148 a161" order="S"/>
                  <bond atomRefs2="a148 a156" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a150 a158" order="S"/>
                  <bond atomRefs2="a150 a160" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a151 a156" order="S"/>
                  <bond atomRefs2="a151 a158" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a154 a160" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a165" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a156 a164" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a157 a160" order="S"/>
                  <bond atomRefs2="a157 a166" order="S"/>
                  <bond atomRefs2="a157 a164" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a158 a160" order="S"/>
                  <bond atomRefs2="a160 a166" order="S"/>
                  <bond atomRefs2="a160 a165" order="S"/>
                  <bond atomRefs2="a160 a163" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a163 a166" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a167 a169" order="S"/>
                  <bond atomRefs2="a168 a170" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a169 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">-.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">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="0.359439"
                        xFract="0.02471747"
                        y3="13.729102"
                        yFract="0.94410654"
                        z3="0.617783"
                        zFract="0.02808105"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.53512405"
                        xFract="0.99953411"
                        y3="10.9281"
                        yFract="0.75149057"
                        z3="0.577546"
                        zFract="0.02625209"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.768835"
                        xFract="0.94683886"
                        y3="2.60339"
                        yFract="0.17902682"
                        z3="1.77938"
                        zFract="0.08088091"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="13.473989"
                        xFract="0.92656324"
                        y3="6.69446"
                        yFract="0.46035666"
                        z3="0.595721"
                        zFract="0.02707823"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.4359"
                        xFract="0.71764355"
                        y3="13.624896"
                        yFract="0.93694063"
                        z3="0.663276"
                        zFract="0.03014891"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.4306"
                        xFract="0.71727908"
                        y3="10.5656"
                        yFract="0.7265626"
                        z3="0.524369"
                        zFract="0.02383495"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.0394"
                        xFract="0.75914432"
                        y3="2.5882"
                        yFract="0.17798226"
                        z3="0.744615"
                        zFract="0.03384614"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.8660"
                        xFract="0.74722015"
                        y3="6.69025"
                        yFract="0.46006715"
                        z3="0.736011"
                        zFract="0.03345505"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.6175"
                        xFract="0.86766522"
                        y3="12.4756"
                        yFract="0.85790721"
                        z3="0.451807"
                        zFract="0.02053668"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.6488"
                        xFract="0.86981762"
                        y3="0.524825"
                        yFract="0.03609054"
                        z3="0.931766"
                        zFract="0.042353"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.4142"
                        xFract="0.85368493"
                        y3="4.56526"
                        yFract="0.31393837"
                        z3="1.18166"
                        zFract="0.05371182"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.2970"
                        xFract="0.84562546"
                        y3="8.84896"
                        yFract="0.60851475"
                        z3="0.659228"
                        zFract="0.02996491"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23478"
                        xFract="0.15367869"
                        y3="12.0276"
                        yFract="0.82709968"
                        z3="1.03363"
                        zFract="0.04698318"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.2404"
                        xFract="0.08529835"
                        y3="1.46836"
                        yFract="0.10097443"
                        z3="1.12277"
                        zFract="0.051035"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.628549"
                        xFract="0.04322331"
                        y3="4.64655"
                        yFract="0.31952842"
                        z3="1.01687"
                        zFract="0.04622136"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.33017"
                        xFract="0.09147155"
                        y3="7.1658"
                        yFract="0.4927692"
                        z3="0.371515"
                        zFract="0.01688705"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.0923"
                        xFract="0.21264761"
                        y3="14.4812328"
                        yFract="0.99582818"
                        z3="0.376161"
                        zFract="0.01709823"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.09971"
                        xFract="0.14439036"
                        y3="9.52888"
                        yFract="0.65527068"
                        z3="0.57349"
                        zFract="0.02606773"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.89966"
                        xFract="0.19940037"
                        y3="3.31208"
                        yFract="0.22776117"
                        z3="0.803021"
                        zFract="0.03650095"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.0989"
                        xFract="0.21310147"
                        y3="5.69237"
                        yFract="0.39144612"
                        z3="1.00893"
                        zFract="0.04586045"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.62531"
                        xFract="0.31806781"
                        y3="12.4244"
                        yFract="0.85438635"
                        z3="0.594291"
                        zFract="0.02701323"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.91705"
                        xFract="0.33812984"
                        y3="1.80662"
                        yFract="0.12423549"
                        z3="0.461188"
                        zFract="0.02096309"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.22336"
                        xFract="0.3591938"
                        y3="4.46635"
                        yFract="0.30713664"
                        z3="0.188133"
                        zFract="0.0085515"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.20552"
                        xFract="0.28920019"
                        y3="7.96813"
                        yFract="0.54794288"
                        z3="0.724757"
                        zFract="0.0329435"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.65309"
                        xFract="0.45751177"
                        y3="14.066406"
                        yFract="0.96730186"
                        z3="0.386819"
                        zFract="0.01758268"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.34579"
                        xFract="0.43637973"
                        y3="10.5403"
                        yFract="0.7248228"
                        z3="0.769589"
                        zFract="0.03498132"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.28841"
                        xFract="0.5012007"
                        y3="3.04141"
                        yFract="0.20914806"
                        z3="0.171075"
                        zFract="0.00777614"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.15273"
                        xFract="0.49187042"
                        y3="6.33071"
                        yFract="0.43534273"
                        z3="0.239013"
                        zFract="0.01086423"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.34372"
                        xFract="0.573771"
                        y3="12.1657"
                        yFract="0.83659638"
                        z3="0.690079"
                        zFract="0.03136723"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="8.86207"
                        xFract="0.60941628"
                        y3="1.02703"
                        yFract="0.07062558"
                        z3="0.436303"
                        zFract="0.01983195"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.22736"
                        xFract="0.63453611"
                        y3="4.74031"
                        yFract="0.325976"
                        z3="0.459759"
                        zFract="0.02089814"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.86754"
                        xFract="0.60979243"
                        y3="8.4692"
                        yFract="0.58239986"
                        z3="0.358586"
                        zFract="0.01629936"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="14.431876"
                        xFract="0.99243407"
                        y3="12.3348"
                        yFract="0.84822484"
                        z3="2.54527"
                        zFract="0.11569409"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="14.330912"
                        xFract="0.9854911"
                        y3="0.317394"
                        yFract="0.02182617"
                        z3="2.90907"
                        zFract="0.13223045"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.849916"
                        xFract="0.95241454"
                        y3="4.50925"
                        yFract="0.31008674"
                        z3="3.53571"
                        zFract="0.16071409"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="14.53926898"
                        xFract="0.99981914"
                        y3="8.80173"
                        yFract="0.60526689"
                        z3="1.7415"
                        zFract="0.07915909"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.1818"
                        xFract="0.7001699"
                        y3="11.9580"
                        yFract="0.82231351"
                        z3="2.45992"
                        zFract="0.11181455"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.5463"
                        xFract="0.7252354"
                        y3="0.868992"
                        yFract="0.05975781"
                        z3="2.38618"
                        zFract="0.10846273"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.3423"
                        xFract="0.71120698"
                        y3="4.93515"
                        yFract="0.33937452"
                        z3="2.61637"
                        zFract="0.11892591"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.4816"
                        xFract="0.72078619"
                        y3="8.67295"
                        yFract="0.5964111"
                        z3="2.3027"
                        zFract="0.10466818"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.1722"
                        xFract="0.83704336"
                        y3="13.376079"
                        yFract="0.91983028"
                        z3="2.66291"
                        zFract="0.12104136"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.3858"
                        xFract="0.85173195"
                        y3="10.7427"
                        yFract="0.73874121"
                        z3="2.19748"
                        zFract="0.09988545"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="11.7978"
                        xFract="0.81129707"
                        y3="2.92176"
                        yFract="0.20092011"
                        z3="3.18103"
                        zFract="0.14459227"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="12.2621"
                        xFract="0.8432255"
                        y3="6.41378"
                        yFract="0.44105519"
                        z3="2.7663"
                        zFract="0.12574091"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.10835"
                        xFract="0.1449845"
                        y3="14.016503"
                        yFract="0.96387019"
                        z3="2.53119"
                        zFract="0.11505409"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.5460"
                        xFract="0.10631349"
                        y3="10.4742"
                        yFract="0.72027732"
                        z3="2.87377"
                        zFract="0.13062591"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.47833"
                        xFract="0.10166004"
                        y3="3.33781"
                        yFract="0.22953054"
                        z3="2.95997"
                        zFract="0.13454409"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.358911"
                        xFract="0.02468116"
                        y3="6.49972"
                        yFract="0.44696501"
                        z3="2.61599"
                        zFract="0.11890864"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.82372"
                        xFract="0.26294503"
                        y3="12.2593"
                        yFract="0.84303295"
                        z3="3.22466"
                        zFract="0.14657545"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="3.33222"
                        xFract="0.22914614"
                        y3="1.5952"
                        yFract="0.10969681"
                        z3="2.49707"
                        zFract="0.11350318"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.34011"
                        xFract="0.22968871"
                        y3="5.49893"
                        yFract="0.37814387"
                        z3="3.43791"
                        zFract="0.15626864"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="2.42075"
                        xFract="0.16646725"
                        y3="7.89947"
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
