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                  <bond atomRefs2="a259 a261" order="S"/>
                  <bond atomRefs2="a259 a260" order="S"/>
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                  <atomArray count="246 2 1 12" elementType="C Cl Cu O"/>
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:potim">
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                  <scalar dataType="xsd:double">1081.0000</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Cu 22Jun2005|PAW_PBE Cl 17Jan2003</array>
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         <module dictRef="cc:calculation" id="calculation">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:energies">
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                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2362.58891912</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2362.55317383</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-2362.57104647</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5809</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8472897E-04</array>
                  </module>
               </property>
            </propertyList>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">26.8712</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.68607</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>
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                  <bond atomRefs2="a159 a207" order="S"/>
                  <bond atomRefs2="a160 a208" order="S"/>
                  <bond atomRefs2="a161 a209" order="S"/>
                  <bond atomRefs2="a162 a210" order="S"/>
                  <bond atomRefs2="a162 a248" order="S"/>
                  <bond atomRefs2="a163 a211" order="S"/>
                  <bond atomRefs2="a164 a212" order="S"/>
                  <bond atomRefs2="a165 a183" order="S"/>
                  <bond atomRefs2="a165 a169" order="S"/>
                  <bond atomRefs2="a166 a170" order="S"/>
                  <bond atomRefs2="a166 a184" order="S"/>
                  <bond atomRefs2="a167 a171" order="S"/>
                  <bond atomRefs2="a167 a185" order="S"/>
                  <bond atomRefs2="a168 a172" order="S"/>
                  <bond atomRefs2="a168 a186" order="S"/>
                  <bond atomRefs2="a169 a180" order="S"/>
                  <bond atomRefs2="a170 a181" order="S"/>
                  <bond atomRefs2="a171 a182" order="S"/>
                  <bond atomRefs2="a173 a176" order="S"/>
                  <bond atomRefs2="a173 a191" order="S"/>
                  <bond atomRefs2="a174 a192" order="S"/>
                  <bond atomRefs2="a174 a177" order="S"/>
                  <bond atomRefs2="a175 a193" order="S"/>
                  <bond atomRefs2="a175 a178" order="S"/>
                  <bond atomRefs2="a176 a187" order="S"/>
                  <bond atomRefs2="a177 a188" order="S"/>
                  <bond atomRefs2="a178 a189" order="S"/>
                  <bond atomRefs2="a179 a209" order="S"/>
                  <bond atomRefs2="a179 a190" order="S"/>
                  <bond atomRefs2="a180 a184" order="S"/>
                  <bond atomRefs2="a181 a185" order="S"/>
                  <bond atomRefs2="a182 a186" order="S"/>
                  <bond atomRefs2="a183 a253" order="S"/>
                  <bond atomRefs2="a188 a191" order="S"/>
                  <bond atomRefs2="a189 a192" order="S"/>
                  <bond atomRefs2="a190 a193" order="S"/>
                  <bond atomRefs2="a194 a201" order="S"/>
                  <bond atomRefs2="a194 a227" order="S"/>
                  <bond atomRefs2="a195 a202" order="S"/>
                  <bond atomRefs2="a195 a228" order="S"/>
                  <bond atomRefs2="a196 a229" order="S"/>
                  <bond atomRefs2="a196 a203" order="S"/>
                  <bond atomRefs2="a197 a204" order="S"/>
                  <bond atomRefs2="a197 a230" order="S"/>
                  <bond atomRefs2="a198 a205" order="S"/>
                  <bond atomRefs2="a198 a231" order="S"/>
                  <bond atomRefs2="a199 a206" order="S"/>
                  <bond atomRefs2="a199 a232" order="S"/>
                  <bond atomRefs2="a200 a252" order="S"/>
                  <bond atomRefs2="a201 a221" order="S"/>
                  <bond atomRefs2="a202 a222" order="S"/>
                  <bond atomRefs2="a203 a223" order="S"/>
                  <bond atomRefs2="a204 a224" order="S"/>
                  <bond atomRefs2="a205 a225" order="S"/>
                  <bond atomRefs2="a206 a226" order="S"/>
                  <bond atomRefs2="a207 a214" order="S"/>
                  <bond atomRefs2="a207 a241" order="S"/>
                  <bond atomRefs2="a208 a215" order="S"/>
                  <bond atomRefs2="a208 a242" order="S"/>
                  <bond atomRefs2="a209 a243" order="S"/>
                  <bond atomRefs2="a210 a216" order="S"/>
                  <bond atomRefs2="a210 a244" order="S"/>
                  <bond atomRefs2="a211 a217" order="S"/>
                  <bond atomRefs2="a211 a245" order="S"/>
                  <bond atomRefs2="a212 a246" order="S"/>
                  <bond atomRefs2="a212 a218" order="S"/>
                  <bond atomRefs2="a213 a240" order="S"/>
                  <bond atomRefs2="a214 a234" order="S"/>
                  <bond atomRefs2="a215 a235" order="S"/>
                  <bond atomRefs2="a216 a236" order="S"/>
                  <bond atomRefs2="a217 a237" order="S"/>
                  <bond atomRefs2="a218 a238" order="S"/>
                  <bond atomRefs2="a219 a239" order="S"/>
                  <bond atomRefs2="a220 a227" order="S"/>
                  <bond atomRefs2="a221 a228" order="S"/>
                  <bond atomRefs2="a222 a229" order="S"/>
                  <bond atomRefs2="a223 a230" order="S"/>
                  <bond atomRefs2="a224 a231" order="S"/>
                  <bond atomRefs2="a225 a232" order="S"/>
                  <bond atomRefs2="a226 a233" order="S"/>
                  <bond atomRefs2="a234 a240" order="S"/>
                  <bond atomRefs2="a235 a241" order="S"/>
                  <bond atomRefs2="a236 a242" order="S"/>
                  <bond atomRefs2="a237 a243" order="S"/>
                  <bond atomRefs2="a238 a245" order="S"/>
                  <bond atomRefs2="a239 a246" order="S"/>
                  <bond atomRefs2="a244 a249" order="S"/>
                  <bond atomRefs2="a247 a259" order="S"/>
                  <bond atomRefs2="a248 a259" order="S"/>
                  <bond atomRefs2="a259 a261" order="S"/>
                  <bond atomRefs2="a259 a260" order="S"/>
               </bondArray>
               <formula concise="C246Cl2CuO12">
                  <atomArray count="246 2 1 12" elementType="C Cl Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3281.0769999999925</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
