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                        x3="7.66041021"
                        xFract="0.72597243"
                        y3="7.71964466"
                        yFract="0.73157371"
                        z3="6.93465051"
                        zFract="0.27300903"/>
                  <atom elementType="N"
                        id="a80"
                        x3="7.66136154"
                        xFract="0.72606954"
                        y3="2.92657067"
                        yFract="0.27733786"
                        z3="6.93465051"
                        zFract="0.27300903"/>
                  <atom elementType="N"
                        id="a81"
                        x3="10.54035585"
                        xFract="0.99891295"
                        y3="3.85193522"
                        yFract="0.36502982"
                        z3="6.93465051"
                        zFract="0.27300903"/>
                  <atom elementType="N"
                        id="a82"
                        x3="10.53995836"
                        xFract="0.99887101"
                        y3="6.79583252"
                        yFract="0.64402065"
                        z3="6.93465051"
                        zFract="0.27300903"/>
                  <atom elementType="N"
                        id="a83"
                        x3="6.73577893"
                        xFract="0.63835546"
                        y3="0.04748089"
                        yFract="0.00449011"
                        z3="6.93465051"
                        zFract="0.27300903"/>
                  <atom elementType="N"
                        id="a84"
                        x3="3.79211836"
                        xFract="0.35938223"
                        y3="0.04788236"
                        yFract="0.00453236"
                        z3="6.93465051"
                        zFract="0.27300903"/>
                  <atom elementType="Pd"
                        id="a85"
                        x3="5.26450996"
                        xFract="0.49891439"
                        y3="5.32334998"
                        yFract="0.50448217"
                        z3="0.00077726"
                        zFract="0.0000306"/>
                  <atom elementType="Pd"
                        id="a86"
                        x3="5.26436635"
                        xFract="0.49890078"
                        y3="5.32336232"
                        yFract="0.50448334"
                        z3="3.46771402"
                        zFract="0.13651982"/>
                  <atom elementType="Pd"
                        id="a87"
                        x3="5.26436635"
                        xFract="0.49890078"
                        y3="5.32336232"
                        yFract="0.50448334"
                        z3="7.06771393"
                        zFract="0.27824758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a55" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a5 a50" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a57" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a53" order="S"/>
                  <bond atomRefs2="a10 a59" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a60" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a54" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a17 a61" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a66" order="S"/>
                  <bond atomRefs2="a18 a67" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a61" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a67" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a62" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a24 a63" order="S"/>
                  <bond atomRefs2="a24 a68" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a71" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a72" order="S"/>
                  <bond atomRefs2="a28 a66" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a64" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a64" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a33 a73" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a78" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a79" order="S"/>
                  <bond atomRefs2="a34 a73" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a79" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a80" order="S"/>
                  <bond atomRefs2="a37 a74" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a82" order="S"/>
                  <bond atomRefs2="a39 a81" order="S"/>
                  <bond atomRefs2="a40 a75" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a77" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a75" order="S"/>
                  <bond atomRefs2="a42 a83" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a84" order="S"/>
                  <bond atomRefs2="a44 a78" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a76" order="S"/>
                  <bond atomRefs2="a45 a77" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a76" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a49 a85" order="S"/>
                  <bond atomRefs2="a50 a85" order="S"/>
                  <bond atomRefs2="a51 a85" order="S"/>
                  <bond atomRefs2="a52 a85" order="S"/>
                  <bond atomRefs2="a61 a86" order="S"/>
                  <bond atomRefs2="a62 a86" order="S"/>
                  <bond atomRefs2="a63 a86" order="S"/>
                  <bond atomRefs2="a64 a86" order="S"/>
                  <bond atomRefs2="a73 a87" order="S"/>
                  <bond atomRefs2="a74 a87" order="S"/>
                  <bond atomRefs2="a75 a87" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
               </bondArray>
               <formula concise="C48N36Pd3">
                  <atomArray count="48 36 3" elementType="C N Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1400.0148000000004</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</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">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">402.0000</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">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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE Pd 04Jan2005</array>
                  <array dictRef="cc:atomType" size="3">C N Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">12.011 14.001 106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.000 5.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">48 36 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a53" order="S"/>
                  <bond atomRefs2="a10 a59" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a60" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a54" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a17 a61" order="S"/>
                  <bond atomRefs2="a17 a66" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a67" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a61" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a62" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a67" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a24 a68" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a63" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a71" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a72" order="S"/>
                  <bond atomRefs2="a28 a66" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a64" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a64" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a33 a78" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a73" order="S"/>
                  <bond atomRefs2="a34 a79" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a73" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a36 a79" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a74" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a80" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a75" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a77" order="S"/>
                  <bond atomRefs2="a41 a75" order="S"/>
                  <bond atomRefs2="a42 a83" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a84" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a78" order="S"/>
                  <bond atomRefs2="a44 a76" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a76" order="S"/>
                  <bond atomRefs2="a45 a77" order="S"/>
                  <bond atomRefs2="a46 a82" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a81" order="S"/>
                  <bond atomRefs2="a49 a85" order="S"/>
                  <bond atomRefs2="a50 a85" order="S"/>
                  <bond atomRefs2="a51 a85" order="S"/>
                  <bond atomRefs2="a52 a85" order="S"/>
                  <bond atomRefs2="a61 a86" order="S"/>
                  <bond atomRefs2="a62 a86" order="S"/>
                  <bond atomRefs2="a63 a86" order="S"/>
                  <bond atomRefs2="a64 a86" order="S"/>
                  <bond atomRefs2="a73 a87" order="S"/>
                  <bond atomRefs2="a74 a87" order="S"/>
                  <bond atomRefs2="a75 a87" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
               </bondArray>
               <formula concise="C48N36Pd3">
                  <atomArray count="48 36 3" elementType="C N Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1400.0148000000004</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
