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                  <bond atomRefs2="a342 a662" order="S"/>
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                  <bond atomRefs2="a344 a664" order="S"/>
                  <bond atomRefs2="a345 a665" order="S"/>
                  <bond atomRefs2="a346 a666" order="S"/>
                  <bond atomRefs2="a347 a667" order="S"/>
                  <bond atomRefs2="a348 a668" order="S"/>
                  <bond atomRefs2="a349 a669" order="S"/>
                  <bond atomRefs2="a350 a670" order="S"/>
                  <bond atomRefs2="a351 a671" order="S"/>
                  <bond atomRefs2="a352 a672" order="S"/>
                  <bond atomRefs2="a353 a673" order="S"/>
                  <bond atomRefs2="a356 a674" order="S"/>
                  <bond atomRefs2="a357 a675" order="S"/>
                  <bond atomRefs2="a358 a678" order="S"/>
                  <bond atomRefs2="a359 a679" order="S"/>
                  <bond atomRefs2="a360 a680" order="S"/>
                  <bond atomRefs2="a361 a681" order="S"/>
                  <bond atomRefs2="a362 a682" order="S"/>
                  <bond atomRefs2="a363 a683" order="S"/>
                  <bond atomRefs2="a364 a684" order="S"/>
                  <bond atomRefs2="a365 a685" order="S"/>
                  <bond atomRefs2="a366 a686" order="S"/>
                  <bond atomRefs2="a367 a687" order="S"/>
                  <bond atomRefs2="a368 a688" order="S"/>
                  <bond atomRefs2="a369 a689" order="S"/>
               </bondArray>
               <formula concise="C256H352F32I65N32Sn16">
                  <atomArray count="256 352 32 65 32 16" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14279.053052400164</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-07</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">2438.0000</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">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE Sn_d 06Sep2000|PAW_PBE I 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Sn I N C F H</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="6">14.000 7.000 5.000 4.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">16 65 32 256 32 352</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4219.91545023</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4219.87035249</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4219.89290136</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.2042</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5238198E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">17.061752319</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">16.695102692</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">43.98341369644247</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">104.35</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="-2.88991"
                        xFract="0.03402238"
                        y3="0.00332"
                        yFract="0.00019886"
                        z3="13.56818"
                        zFract="0.31841475"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-2.88985"
                        xFract="0.03402305"
                        y3="8.35073"
                        yFract="0.50019039"
                        z3="13.56799"
                        zFract="0.3184103"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="5.64108"
                        xFract="0.53402516"
                        y3="0.00321"
                        yFract="0.00019227"
                        z3="13.56792"
                        zFract="0.31840865"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="5.64114"
                        xFract="0.53402852"
                        y3="8.35068"
                        yFract="0.5001874"
                        z3="13.56791"
                        zFract="0.31840842"/>
                  <atom elementType="Sn"
                        id="a5"
                        x3="-6.02822"
                        xFract="0.09041329"
                        y3="8.29174"
                        yFract="0.49665702"
                        z3="29.59965"
                        zFract="0.6946374"/>
                  <atom elementType="Sn"
                        id="a6"
                        x3="-5.81359"
                        xFract="0.10324204"
                        y3="0.05281"
                        yFract="0.0031632"
                        z3="29.61627"
                        zFract="0.69502744"/>
                  <atom elementType="Sn"
                        id="a7"
                        x3="2.6578"
                        xFract="0.59983722"
                        y3="8.82861"
                        yFract="0.52881436"
                        z3="29.62172"
                        zFract="0.69515533"/>
                  <atom elementType="Sn"
                        id="a8"
                        x3="2.53823"
                        xFract="0.59271911"
                        y3="-0.02686"
                        yFract="-0.00160886"
                        z3="29.61438"
                        zFract="0.69498308"/>
                  <atom elementType="Sn"
                        id="a9"
                        x3="1.37556"
                        xFract="0.2841079"
                        y3="4.17335"
                        yFract="0.2499745"
                        z3="13.57376"
                        zFract="0.3185457"/>
                  <atom elementType="Sn"
                        id="a10"
                        x3="1.3756"
                        xFract="0.2841077"
                        y3="12.5210"
                        yFract="0.74998041"
                        z3="13.57359"
                        zFract="0.31854172"/>
                  <atom elementType="Sn"
                        id="a11"
                        x3="9.90656"
                        xFract="0.78411891"
                        y3="4.17341"
                        yFract="0.2499781"
                        z3="13.57401"
                        zFract="0.31855157"/>
                  <atom elementType="Sn"
                        id="a12"
                        x3="9.90679"
                        xFract="0.78412699"
                        y3="12.52098"
                        yFract="0.74997921"
                        z3="13.57365"
                        zFract="0.31854312"/>
                  <atom elementType="Sn"
                        id="a13"
                        x3="-1.60185"
                        xFract="0.34900026"
                        y3="4.21596"
                        yFract="0.25252675"
                        z3="29.54326"
                        zFract="0.69331405"/>
                  <atom elementType="Sn"
                        id="a14"
                        x3="-1.65134"
                        xFract="0.34809674"
                        y3="12.30436"
                        yFract="0.73700415"
                        z3="29.67648"
                        zFract="0.69644043"/>
                  <atom elementType="Sn"
                        id="a15"
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