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                        zFract="0.75002144"/>
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                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a12 a68" order="S"/>
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                  <bond atomRefs2="a13 a15" order="S"/>
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                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a46 a47" order="S"/>
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                  <bond atomRefs2="a48 a99" order="S"/>
                  <bond atomRefs2="a49 a101" order="S"/>
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                  <bond atomRefs2="a50 a107" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a51 a112" order="S"/>
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                  <bond atomRefs2="a52 a107" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
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                  <bond atomRefs2="a57 a103" order="S"/>
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                  <bond atomRefs2="a59 a112" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
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                  <bond atomRefs2="a61 a104" order="S"/>
                  <bond atomRefs2="a61 a105" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a110" order="S"/>
                  <bond atomRefs2="a63 a109" order="S"/>
                  <bond atomRefs2="a65 a113" order="S"/>
                  <bond atomRefs2="a66 a113" order="S"/>
                  <bond atomRefs2="a67 a113" order="S"/>
                  <bond atomRefs2="a68 a113" order="S"/>
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                  <bond atomRefs2="a79 a114" order="S"/>
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                  <bond atomRefs2="a91 a115" order="S"/>
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                  <bond atomRefs2="a103 a116" order="S"/>
                  <bond atomRefs2="a104 a116" order="S"/>
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                  <atomArray count="64 48 4" elementType="C N Pd"/>
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                  <scalar units="unit:dalton">1866.6863999999985</scalar>
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                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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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:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">536.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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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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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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                         dictRef="v:pseudopotential"
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               </module>
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         <module dictRef="cc:finalization" id="finalization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-996.11883621</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-996.11883621</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-996.11883621</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8813</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5678141E+03</array>
                  </module>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">13.867746727</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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                        z3="0.00528"
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                        zFract="0.00088046"/>
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                        x3="8.03893"
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                        zFract="0.00208541"/>
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                  <bond atomRefs2="a12 a68" order="S"/>
                  <bond atomRefs2="a13 a68" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a69" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a73" order="S"/>
                  <bond atomRefs2="a17 a77" order="S"/>
                  <bond atomRefs2="a17 a82" order="S"/>
                  <bond atomRefs2="a18 a83" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a88" order="S"/>
                  <bond atomRefs2="a20 a78" order="S"/>
                  <bond atomRefs2="a20 a83" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a78" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a84" order="S"/>
                  <bond atomRefs2="a22 a86" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a85" order="S"/>
                  <bond atomRefs2="a24 a84" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a81" order="S"/>
                  <bond atomRefs2="a25 a79" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a88" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a82" order="S"/>
                  <bond atomRefs2="a28 a80" order="S"/>
                  <bond atomRefs2="a29 a80" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a81" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a31 a85" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a89" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a95" order="S"/>
                  <bond atomRefs2="a34 a89" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a90" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a98" order="S"/>
                  <bond atomRefs2="a39 a97" order="S"/>
                  <bond atomRefs2="a40 a96" order="S"/>
                  <bond atomRefs2="a40 a91" order="S"/>
                  <bond atomRefs2="a41 a91" order="S"/>
                  <bond atomRefs2="a42 a99" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a92" order="S"/>
                  <bond atomRefs2="a44 a94" order="S"/>
                  <bond atomRefs2="a45 a92" order="S"/>
                  <bond atomRefs2="a45 a93" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a98" order="S"/>
                  <bond atomRefs2="a47 a97" order="S"/>
                  <bond atomRefs2="a48 a99" order="S"/>
                  <bond atomRefs2="a49 a101" order="S"/>
                  <bond atomRefs2="a49 a106" order="S"/>
                  <bond atomRefs2="a50 a107" order="S"/>
                  <bond atomRefs2="a51 a112" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a102" order="S"/>
                  <bond atomRefs2="a52 a107" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a102" order="S"/>
                  <bond atomRefs2="a53 a108" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a110" order="S"/>
                  <bond atomRefs2="a55 a109" order="S"/>
                  <bond atomRefs2="a56 a108" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a105" order="S"/>
                  <bond atomRefs2="a57 a103" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a112" order="S"/>
                  <bond atomRefs2="a60 a104" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a106" order="S"/>
                  <bond atomRefs2="a61 a104" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a105" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a110" order="S"/>
                  <bond atomRefs2="a63 a109" order="S"/>
                  <bond atomRefs2="a65 a113" order="S"/>
                  <bond atomRefs2="a66 a113" order="S"/>
                  <bond atomRefs2="a67 a113" order="S"/>
                  <bond atomRefs2="a68 a113" order="S"/>
                  <bond atomRefs2="a77 a114" order="S"/>
                  <bond atomRefs2="a79 a114" order="S"/>
                  <bond atomRefs2="a80 a114" order="S"/>
                  <bond atomRefs2="a89 a115" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a91 a115" order="S"/>
                  <bond atomRefs2="a101 a116" order="S"/>
                  <bond atomRefs2="a103 a116" order="S"/>
                  <bond atomRefs2="a104 a116" order="S"/>
               </bondArray>
               <formula concise="C64N48Pd4">
                  <atomArray count="64 48 4" elementType="C N Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1866.6863999999985</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
