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                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a130 a133" order="S"/>
                  <bond atomRefs2="a130 a150" order="S"/>
                  <bond atomRefs2="a130 a152" order="S"/>
                  <bond atomRefs2="a130 a151" order="S"/>
                  <bond atomRefs2="a130 a135" order="S"/>
                  <bond atomRefs2="a130 a158" order="S"/>
                  <bond atomRefs2="a131 a155" order="S"/>
                  <bond atomRefs2="a131 a152" order="S"/>
                  <bond atomRefs2="a131 a135" order="S"/>
                  <bond atomRefs2="a131 a160" order="S"/>
                  <bond atomRefs2="a131 a156" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a158" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a152" order="S"/>
                  <bond atomRefs2="a135 a158" order="S"/>
                  <bond atomRefs2="a135 a160" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a143" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a147" order="S"/>
                  <bond atomRefs2="a138 a145" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a161" order="S"/>
                  <bond atomRefs2="a140 a161" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a140 a143" order="S"/>
                  <bond atomRefs2="a141 a147" order="S"/>
                  <bond atomRefs2="a141 a145" order="S"/>
                  <bond atomRefs2="a141 a161" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a151" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a155" order="S"/>
                  <bond atomRefs2="a144 a151" order="S"/>
                  <bond atomRefs2="a144 a149" order="S"/>
                  <bond atomRefs2="a144 a153" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a162" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a149" order="S"/>
                  <bond atomRefs2="a146 a162" order="S"/>
                  <bond atomRefs2="a146 a151" order="S"/>
                  <bond atomRefs2="a146 a153" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a155" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a149 a155" order="S"/>
                  <bond atomRefs2="a149 a153" order="S"/>
                  <bond atomRefs2="a149 a162" order="S"/>
                  <bond atomRefs2="a150 a154" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a158" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a152 a157" order="S"/>
                  <bond atomRefs2="a152 a160" order="S"/>
                  <bond atomRefs2="a152 a159" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a153 a157" order="S"/>
                  <bond atomRefs2="a153 a163" order="S"/>
                  <bond atomRefs2="a153 a162" order="S"/>
                  <bond atomRefs2="a154 a158" order="S"/>
                  <bond atomRefs2="a154 a159" order="S"/>
                  <bond atomRefs2="a154 a163" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a160" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a157 a163" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a163" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a165 a168" order="S"/>
                  <bond atomRefs2="a165 a167" order="S"/>
                  <bond atomRefs2="a166 a169" order="S"/>
               </bondArray>
               <formula concise="C2H3Cu163O">
                  <atomArray count="2 3 163 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10398.018800000023</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">163 1 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="13.933011"
                        xFract="0.95812871"
                        y3="14.161352"
                        yFract="0.973831"
                        z3="1.30481"
                        zFract="0.05930955"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.087213"
                        xFract="0.96873269"
                        y3="11.6636"
                        yFract="0.80206856"
                        z3="1.47483"
                        zFract="0.06703773"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.757014"
                        xFract="0.94602596"
                        y3="2.09226"
                        yFract="0.14387805"
                        z3="1.32462"
                        zFract="0.06021"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.09066"
                        xFract="0.07500121"
                        y3="5.88776"
                        yFract="0.40488247"
                        z3="0.844501"
                        zFract="0.03838641"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.0555"
                        xFract="0.69148465"
                        y3="14.4874455"
                        yFract="0.99625541"
                        z3="3.12929"
                        zFract="0.14224045"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.7237"
                        xFract="0.80620145"
                        y3="10.7715"
                        yFract="0.74072169"
                        z3="1.09081"
                        zFract="0.04958227"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.6421"
                        xFract="0.80059007"
                        y3="3.31528"
                        yFract="0.22798123"
                        z3="0.988242"
                        zFract="0.04492009"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.3671"
                        xFract="0.91921282"
                        y3="7.02315"
                        yFract="0.48295962"
                        z3="0.428814"
                        zFract="0.01949155"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="11.7957"
                        xFract="0.81115266"
                        y3="13.0341"
                        yFract="0.89631347"
                        z3="1.9867"
                        zFract="0.09030455"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.2076"
                        xFract="0.7707109"
                        y3="0.872541"
                        yFract="0.06000186"
                        z3="1.04547"
                        zFract="0.04752136"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.6082"
                        xFract="0.9357925"
                        y3="4.5393"
                        yFract="0.31215318"
                        z3="0.207263"
                        zFract="0.00942105"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.4950"
                        xFract="0.9280081"
                        y3="9.17675"
                        yFract="0.63105582"
                        z3="1.81674"
                        zFract="0.08257909"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.61384"
                        xFract="0.11097863"
                        y3="13.0748"
                        yFract="0.89911228"
                        z3="1.07912"
                        zFract="0.04905091"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.54746"
                        xFract="0.10641389"
                        y3="1.0198"
                        yFract="0.07012839"
                        z3="1.17845"
                        zFract="0.05356591"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.35744"
                        xFract="0.09334682"
                        y3="3.38961"
                        yFract="0.23309267"
                        z3="0.616108"
                        zFract="0.02800491"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.18686"
                        xFract="0.08161658"
                        y3="8.3085"
                        yFract="0.57134904"
                        z3="1.17741"
                        zFract="0.05351864"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.77184"
                        xFract="0.2593774"
                        y3="14.5212442"
                        yFract="0.99857964"
                        z3="1.01015"
                        zFract="0.04591591"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.01366"
                        xFract="0.20723978"
                        y3="9.75706"
                        yFract="0.67096189"
                        z3="2.16365"
                        zFract="0.09834773"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.68332"
                        xFract="0.25329017"
                        y3="2.46695"
                        yFract="0.16964428"
                        z3="1.22159"
                        zFract="0.05552682"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.49021"
                        xFract="0.24001061"
                        y3="6.9153"
                        yFract="0.47554312"
                        z3="0.957771"
                        zFract="0.04353505"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.83427"
                        xFract="0.26367052"
                        y3="12.1420"
                        yFract="0.8349666"
                        z3="1.72344"
                        zFract="0.07833818"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.96241"
                        xFract="0.41001591"
                        y3="1.23302"
                        yFract="0.08479085"
                        z3="1.50002"
                        zFract="0.06818273"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.9282"
                        xFract="0.33889659"
                        y3="4.8177"
                        yFract="0.33129786"
                        z3="0.875486"
                        zFract="0.03979482"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.16314"
                        xFract="0.35505267"
                        y3="8.49335"
                        yFract="0.58406058"
                        z3="1.81246"
                        zFract="0.08238455"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="8.64846"
                        xFract="0.594727"
                        y3="0.710883"
                        yFract="0.04888516"
                        z3="1.14236"
                        zFract="0.05192545"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.9180"
                        xFract="0.47572879"
                        y3="10.0179"
                        yFract="0.68889902"
                        z3="0.935857"
                        zFract="0.04253895"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.84439"
                        xFract="0.47066686"
                        y3="3.40342"
                        yFract="0.23404234"
                        z3="0.543571"
                        zFract="0.02470777"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.55993"
                        xFract="0.58863908"
                        y3="5.46846"
                        yFract="0.37604855"
                        z3="0.269202"
                        zFract="0.01223645"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.92554"
                        xFract="0.61378091"
                        y3="12.7293"
                        yFract="0.87535335"
                        z3="1.71716"
                        zFract="0.07805273"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.2662"
                        xFract="0.63720701"
                        y3="3.02117"
                        yFract="0.20775622"
                        z3="0.58108"
                        zFract="0.02641273"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="11.1471"
                        xFract="0.7665505"
                        y3="5.7432"
                        yFract="0.39494154"
                        z3="0.133584"
                        zFract="0.006072"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="11.3717"
                        xFract="0.78199553"
                        y3="8.44739"
                        yFract="0.58090006"
                        z3="0.321289"
                        zFract="0.01460405"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="14.054272"
                        xFract="0.96646745"
                        y3="13.1166"
                        yFract="0.90198673"
                        z3="3.68292"
                        zFract="0.16740545"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.332042"
                        xFract="0.02283347"
                        y3="0.883161"
                        yFract="0.06073216"
                        z3="3.32947"
                        zFract="0.15133955"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.528063"
                        xFract="0.99904854"
                        y3="4.21203"
                        yFract="0.28964787"
                        z3="2.45932"
                        zFract="0.11178727"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.998962"
                        xFract="0.06869543"
                        y3="9.03429"
                        yFract="0.6212593"
                        z3="3.56482"
                        zFract="0.16203727"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.6013"
                        xFract="0.79778439"
                        y3="13.1659"
                        yFract="0.90537694"
                        z3="4.62376"
                        zFract="0.21017091"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.2606"
                        xFract="0.70558873"
                        y3="2.39672"
                        yFract="0.16481479"
                        z3="2.88274"
                        zFract="0.13103364"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="12.3156"
                        xFract="0.84690452"
                        y3="5.3261"
                        yFract="0.3662589"
                        z3="2.24982"
                        zFract="0.10226455"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.2085"
                        xFract="0.77077279"
                        y3="9.10959"
                        yFract="0.62643744"
                        z3="2.89455"
                        zFract="0.13157045"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.4824"
                        xFract="0.85837482"
                        y3="0.567001"
                        yFract="0.03899085"
                        z3="3.09228"
                        zFract="0.14055818"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.7475"
                        xFract="0.87660491"
                        y3="11.0464"
                        yFract="0.75962569"
                        z3="3.4277"
                        zFract="0.15580455"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.5896"
                        xFract="0.86574663"
                        y3="2.99183"
                        yFract="0.2057386"
                        z3="3.51007"
                        zFract="0.15954864"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="14.1590"
                        xFract="0.97366926"
                        y3="6.90615"
                        yFract="0.4749139"
                        z3="2.69478"
                        zFract="0.12249"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.44419"
                        xFract="0.16807915"
                        y3="14.119092"
                        yFract="0.97092491"
                        z3="3.17415"
                        zFract="0.14427955"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.53269"
                        xFract="0.1053982"
                        y3="11.5607"
                        yFract="0.79499246"
                        z3="3.01688"
                        zFract="0.13713091"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.91422"
                        xFract="0.1316348"
                        y3="2.72819"
                        yFract="0.18760892"
                        z3="3.11292"
                        zFract="0.14149636"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.17724"
                        xFract="0.14972185"
                        y3="6.88782"
                        yFract="0.47365341"
                        z3="3.01112"
                        zFract="0.13686909"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.7731"
                        xFract="0.25946405"
                        y3="12.2843"
                        yFract="0.84475212"
                        z3="4.13471"
                        zFract="0.18794136"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="3.77745"
                        xFract="0.25976318"
                        y3="1.56465"
                        yFract="0.10759599"
                        z3="4.07694"
                        zFract="0.18531545"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.87766"
                        xFract="0.1978875"
                        y3="4.71244"
                        yFract="0.32405946"
                        z3="2.08878"
                        zFract="0.09494455"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="3.84564"
                        xFract="0.26445239"
                        y3="8.43286"
                        yFract="0.57990088"
                        z3="4.07254"
                        zFract="0.18511545"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="5.00905"
                        xFract="0.34445639"
                        y3="14.159422"
                        yFract="0.97369828"
                        z3="3.05834"
                        zFract="0.13901545"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="5.35228"
                        xFract="0.36805922"
                        y3="10.5653"
                        yFract="0.72654197"
                        z3="2.96273"
                        zFract="0.13466955"/>
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         </module>
      </module>
   </module>
</module>
