<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">7s4p1d 7s4p1d 7s4p1d 4s1p 7s6p5d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">3s2p1d 3s2p1d 3s2p1d 2s1p 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="41">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="41">C O N O C H H H C C C C C C H H H H H Pd O C C H H H O O C O C H H H H O H C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="41">1 2 3 2 1 4 4 4 1 1 1 1 1 1 4 4 4 4 4 5 2 1 1 4 4 4 2 2 1 2 1 4 4 4 4 2 4 1 4 4 4</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Pd</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Pd</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.6826"
                        y3="-2.597965"
                        z3="-0.196505"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.885514"
                        y3="-3.775247"
                        z3="0.035599"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.485794"
                        y3="-1.922142"
                        z3="-0.038206"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.539668"
                        y3="-2.655119"
                        z3="0.462331"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.48311"
                        y3="-2.789014"
                        z3="1.876735"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.414193"
                        y3="-1.798299"
                        z3="2.354187"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.615644"
                        y3="-3.407739"
                        z3="2.146344"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.410943"
                        y3="-3.295748"
                        z3="2.17421"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.715539"
                        y3="-1.63439"
                        z3="-0.695725"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.880566"
                        y3="-2.073732"
                        z3="-1.311064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.782574"
                        y3="-1.134348"
                        z3="-1.811245"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.524627"
                        y3="0.233857"
                        z3="-1.688632"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.364457"
                        y3="0.675025"
                        z3="-1.056894"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.44918"
                        y3="-0.258788"
                        z3="-0.544633"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.053734"
                        y3="-3.14895"
                        z3="-1.398875"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.697394"
                        y3="-1.469725"
                        z3="-2.306231"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.239223"
                        y3="0.960478"
                        z3="-2.082446"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.178399"
                        y3="1.742862"
                        z3="-0.925422"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.051613"
                        y3="0.101688"
                        z3="0.626532"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="0.598955"
                        y3="0.021494"
                        z3="-0.375897"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.608724"
                        y3="1.996187"
                        z3="-0.836684"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.228734"
                        y3="2.943785"
                        z3="-0.074355"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.525456"
                        y3="4.327106"
                        z3="-0.601487"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.604272"
                        y3="4.51854"
                        z3="-0.496639"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.286642"
                        y3="4.387894"
                        z3="-1.67176"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.030573"
                        y3="5.08165"
                        z3="-0.03275"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-0.334045"
                        y3="2.823511"
                        z3="1.026118"/>
                  <atom elementType="O"
                        id="a28"
                        x3="2.699974"
                        y3="0.240675"
                        z3="-0.481702"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.684692"
                        y3="-0.478532"
                        z3="-0.65459"/>
                  <atom elementType="O"
                        id="a30"
                        x3="3.698489"
                        y3="-1.768047"
                        z3="-0.533631"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.997334"
                        y3="0.118756"
                        z3="-1.048773"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.944517"
                        y3="1.211487"
                        z3="-1.007207"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.794801"
                        y3="-0.262538"
                        z3="-0.396284"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.234353"
                        y3="-0.202029"
                        z3="-2.074653"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.817598"
                        y3="-2.136516"
                        z3="-0.187819"/>
                  <atom elementType="O"
                        id="a36"
                        x3="-1.138022"
                        y3="0.636087"
                        z3="1.9833"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.770375"
                        y3="1.542431"
                        z3="1.686489"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-2.45609"
                        y3="0.780342"
                        z3="2.447446"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.845811"
                        y3="-0.211302"
                        z3="2.719418"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.486807"
                        y3="1.423829"
                        z3="3.342233"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.12131"
                        y3="1.217385"
                        z3="1.680808"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
               </bondArray>
               <formula concise="C13H19NO7Pd">
                  <atomArray count="13 19 1 7 1" elementType="C H N O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.5615999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H8NO2.C2H4O2.C2H3O2.CH4O.Pd/c1-11-9-8(10)7-5-3-2-4-6-7;2*1-2(3)4;1-2;/h2-6H,1H3;3H,1H3;1H3;2H,1H3;/q3*-1;;+3/rC12H15NO6Pd.CH4O/c1-8(14)18-20(19-9(2)15)12(21-20)7-5-4-6-10(12)11(16)13(20)17-3;1-2/h4-7,14H,1-3H3;2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,12,11,13,10,14,9,1,3,2,4;31,29,30,28;23,22,21,27;38,36;20/E:(3,4)(5,6);;(3,4);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.1;2.3,4-1;2.3,3-1,4.1;;/rA:41nC3O1NOCHHHC3C3C3C3C3CHHHHH2PdOC3CHHHO1OC3OCHHHHOHCHHH/rB:s1;s1;s3;s4;s5;s5;s5;s1;s9;s10;s11;s12;s9s13;s10;s11;s12;s13;s14;s3s14s19;s20;s21;s22;s23;s23;s23;s22;s20;s28;s29;s29;s31;s31;s31;s30;;s36;s36;s38;s38;s38;/rC:-.6826,-2.598,-.1965;-.8855,-3.7752,.0356;.4858,-1.9221,-.0382;1.5397,-2.6551,.4623;1.4831,-2.789,1.8767;1.4142,-1.7983,2.3542;.6156,-3.4077,2.1463;2.4109,-3.2957,2.1742;-1.7155,-1.6344,-.6957;-2.8806,-2.0737,-1.3111;-3.7826,-1.1343,-1.8112;-3.5246,.2339,-1.6886;-2.3645,.675,-1.0569;-1.4492,-.2588,-.5446;-3.0537,-3.149,-1.3989;-4.6974,-1.4697,-2.3062;-4.2392,.9605,-2.0824;-2.1784,1.7429,-.9254;-1.0516,.1017,.6265;.599,.0215,-.3759;.6087,1.9962,-.8367;.2287,2.9438,-.0744;.5255,4.3271,-.6015;1.6043,4.5185,-.4966;.2866,4.3879,-1.6718;-.0306,5.0816,-.0328;-.334,2.8235,1.0261;2.7,.2407,-.4817;3.6847,-.4785,-.6546;3.6985,-1.768,-.5336;4.9973,.1188,-1.0488;4.9445,1.2115,-1.0072;5.7948,-.2625,-.3963;5.2344,-.202,-2.0747;2.8176,-2.1365,-.1878;-1.138,.6361,1.9833;-.7704,1.5424,1.6865;-2.4561,.7803,2.4474;-2.8458,-.2113,2.7194;-2.4868,1.4238,3.3422;-3.1213,1.2174,1.6808;/R:/0/N:31,23,5,11,12,10,13,29,22,9,1,14,3,30,27,2,4,28,21,20,19;38,36/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,20.5,21.2;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1327</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-14_dhs_freq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">420</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2240.1725832270 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.591e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.031 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.018 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.051 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="123">0.00 0.00 0.00 0.00 0.00 0.00 -446.88 4.64 26.56 34.38 36.76 40.47 56.38 61.03 67.41 71.65 79.33 94.37 108.53 111.20 124.59 133.91 150.82 163.47 171.17 181.31 190.38 201.21 208.58 221.06 253.23 261.76 304.89 316.36 359.45 368.98 384.40 443.00 455.33 495.72 519.38 526.64 560.36 568.50 606.17 617.67 664.51 686.27 698.53 702.14 759.70 780.45 819.71 912.27 935.18 955.71 969.73 993.18 1018.43 1023.57 1025.64 1026.25 1034.32 1050.96 1054.84 1056.22 1074.67 1093.14 1116.91 1120.63 1146.80 1150.34 1169.63 1173.53 1176.41 1209.80 1228.17 1235.93 1283.92 1324.18 1348.18 1353.97 1378.06 1404.73 1420.38 1430.87 1432.93 1440.39 1442.86 1444.53 1445.05 1463.22 1469.90 1475.17 1480.60 1483.69 1490.30 1507.26 1535.78 1551.25 1648.10 1673.36 1719.65 1769.79 1823.30 2801.95 2906.40 3032.14 3055.21 3076.90 3082.40 3115.01 3157.15 3167.07 3172.44 3175.44 3191.91 3206.54 3207.68 3218.58 3226.10 3227.38 3232.87</array>
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                  </module>
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            </propertyList>
            <molecule id="finalization.0">
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                        id="a1"
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                        y3="-2.597965"
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                        z3="0.035599"/>
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                        y3="-1.922142"
                        z3="-0.038206"/>
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                        x3="1.539668"
                        y3="-2.655119"
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                        x3="1.48311"
                        y3="-2.789014"
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                        x3="1.414193"
                        y3="-1.798299"
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                        x3="0.615644"
                        y3="-3.407739"
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                        id="a8"
                        x3="2.410943"
                        y3="-3.295748"
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                        x3="-1.715539"
                        y3="-1.63439"
                        z3="-0.695725"/>
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                        id="a10"
                        x3="-2.880566"
                        y3="-2.073732"
                        z3="-1.311064"/>
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                        x3="-3.782574"
                        y3="-1.134348"
                        z3="-1.811245"/>
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                        x3="-3.524627"
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                        z3="-1.688632"/>
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                        x3="-1.44918"
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                        id="a41"
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
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                  <bond atomRefs2="a29 a31" order="S"/>
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                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
               </bondArray>
               <formula concise="C13H19NO7Pd">
                  <atomArray count="13 19 1 7 1" elementType="C H N O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.5615999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H8NO2.C2H4O2.C2H3O2.CH4O.Pd/c1-11-9-8(10)7-5-3-2-4-6-7;2*1-2(3)4;1-2;/h2-6H,1H3;3H,1H3;1H3;2H,1H3;/q3*-1;;+3/rC12H15NO6Pd.CH4O/c1-8(14)18-20(19-9(2)15)12(21-20)7-5-4-6-10(12)11(16)13(20)17-3;1-2/h4-7,14H,1-3H3;2H,1H3">
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               </formula>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2240.17258323</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3454.19085151</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6169.07653131</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2714.88567980</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2338.76994438</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1124.75167610</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.07936560</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.000031798936</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.000031798936</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">178.000063597872</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-112.389611102374</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.207521317200</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.597132419574</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="420">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="420">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="420"
                            units="nonsi:electronvolt">-524.6432 -524.1877 -523.6980 -523.0620 -522.5454 -521.9333 -521.5582 -392.9620 -282.8685 -281.4154 -280.7776 -279.9677 -279.7290 -279.2393 -279.2182 -279.1980 -279.1728 -279.1317 -279.0849 -278.9731 -278.2963 -96.2378 -60.3105 -60.2013 -59.2433 -31.4080 -30.8715 -29.4406 -28.8380 -28.5011 -28.1265 -26.8910 -24.4499 -23.5252 -21.5284 -21.3703 -21.2332 -20.2019 -19.5693 -19.0597 -17.8863 -17.4977 -17.2105 -15.9496 -15.6459 -15.3726 -15.1890 -14.7222 -14.2705 -14.0085 -13.9487 -13.8316 -13.7903 -13.4541 -13.0120 -12.8704 -12.7502 -12.7272 -12.4701 -12.3368 -12.2811 -12.0246 -11.9021 -11.6494 -11.5381 -11.4315 -11.2668 -11.0596 -10.7799 -10.6784 -10.4867 -10.3015 -10.1746 -10.0226 -9.8182 -9.5478 -9.1703 -8.9951 -8.6680 -8.6392 -8.1935 -8.1581 -7.7015 -7.6406 -7.5497 -7.2955 -7.1538 -7.0126 -6.3911 -2.3733 -0.9469 -0.5229 -0.3044 0.8805 1.1683 1.3451 1.6568 1.8252 2.0101 2.2683 2.5429 2.9155 3.0974 3.2109 3.3527 3.5258 3.7130 3.7570 3.8555 3.9171 4.0111 4.1839 4.2819 4.4097 4.4514 4.4907 4.7954 5.0466 5.5082 5.6742 5.8611 6.3919 6.6568 6.7422 7.2936 7.3995 7.8108 7.9432 8.0823 8.3647 8.5762 9.1611 9.4534 9.7234 10.0509 10.4673 10.7257 10.8827 11.1591 11.3290 11.4414 11.9585 12.0623 12.3566 12.5499 12.6822 12.8660 12.9259 13.0816 13.3092 13.4750 13.5816 13.6666 13.8738 14.0780 14.2403 14.2557 14.6163 14.6807 14.7622 15.0945 15.2174 15.2975 15.9196 16.0159 16.1209 16.4985 16.7526 16.8210 17.0944 17.3099 17.4101 17.5242 17.8843 17.9032 17.9273 18.0219 18.1170 18.1219 18.1990 18.3461 18.3726 18.5452 18.7159 18.7475 18.9025 19.0766 19.1911 19.3208 19.4819 19.5548 19.5794 19.8058 20.1023 20.3002 20.4588 20.5670 20.9189 21.0997 21.6347 21.6392 22.0606 22.6614 22.8779 23.3830 23.5359 23.8352 24.6081 25.1515 25.6044 25.9463 26.5797 26.6281 26.7886 27.5094 27.7783 28.0105 28.7139 29.0946 29.4108 29.5582 29.7281 30.2691 30.5954 30.9749 31.1964 31.5015 32.1441 32.5614 32.7469 32.9540 33.1762 33.5289 33.7725 34.1015 34.2851 34.5219 34.6726 34.8235 35.2217 35.6914 36.0382 36.2300 36.6526 36.9491 37.1876 37.5849 37.8107 38.6997 39.0893 39.1260 39.7197 40.1841 40.8207 40.9813 41.0673 41.3411 41.5553 41.7888 41.8793 42.1445 42.3331 42.5961 43.1048 43.3723 43.6726 43.8715 44.0435 44.8369 44.9503 45.1147 45.3076 45.6853 46.0042 46.1745 46.3535 46.4504 46.7876 46.9701 47.2848 47.5388 47.7351 47.8198 48.0836 48.1881 48.2906 48.3791 48.4434 48.5434 49.0919 49.1520 49.1954 49.4698 49.5256 50.1087 50.2830 50.6304 50.8546 51.3131 51.5965 51.8690 52.3921 52.6780 52.9703 53.0865 53.5068 53.6037 53.9599 54.1223 54.6484 54.9967 55.2108 55.5702 55.8574 56.2935 56.4198 56.6446 57.0057 57.1623 57.6757 58.1882 58.4811 58.5599 59.1465 59.7538 60.5026 60.7759 61.1411 61.4594 61.9580 62.3864 62.6805 62.9228 63.2787 63.4031 63.7172 63.9265 64.3136 64.4336 64.5342 64.8708 65.1011 65.3797 65.8782 65.9643 66.3579 66.4670 66.5809 67.1278 67.4442 67.5912 67.6693 68.2630 68.8355 69.1007 69.6469 70.2540 70.5731 71.4999 72.0288 72.1910 72.4499 72.4922 72.7865 72.9778 73.1570 73.6451 74.1236 74.5620 74.7705 74.8957 75.1317 75.8248 76.0973 76.2088 77.1153 77.3273 77.3506 77.4929 77.7127 78.1725 78.2927 78.4620 78.9496 79.3618 79.5837 79.8019 80.2375 80.8380 81.0119 81.9362 82.2469 82.5684 83.4088 83.5921 84.1721 84.6314 84.8807 85.4114 86.8802 87.3430 87.4936 88.0375 88.2377 89.0830 89.1773 90.8530 92.8343 93.6717 95.2185 96.2540 98.5134 98.8161 99.5774 100.0978 100.2253 102.1664 105.9145 106.9013 1402.6581</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="41">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="41">C O N O C H H H C C C C C C H H H H H Pd O C C H H H O O C O C H H H H O H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="41">0.298450 -0.265725 -0.294087 -0.346876 0.104076 0.076229 0.081718 0.057124 -0.033159 -0.012864 0.003818 -0.007837 0.000428 -0.269191 0.034421 0.034014 0.028441 0.039382 0.314656 0.324651 -0.391366 0.231785 -0.057753 0.069539 0.061797 0.055072 -0.398341 -0.302878 0.214755 -0.215125 -0.068508 0.081551 0.081781 0.091009 0.261287 -0.373710 0.255232 0.088743 0.054625 0.053692 0.039147</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="41">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="41">C O N O C H H H C C C C C C H H H H H Pd O C C H H H O O C O C H H H H O H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="41">0.049170 -0.220275 -0.009306 -0.051876 0.068138 0.032525 0.033584 0.030538 -0.011956 -0.000467 -0.002309 -0.027323 0.023194 -0.032975 0.046035 0.039583 0.038600 0.048100 0.147088 -0.315530 -0.127607 0.088955 -0.086809 0.053262 0.045423 0.038602 -0.227293 -0.066696 0.138392 -0.005995 -0.076914 0.052969 0.056422 0.064382 0.062004 -0.061730 0.046827 0.055871 0.026684 0.024266 0.014445</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="41">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="41">C O N O C H H H C C C C C C H H H H H Pd O C C H H H O O C O C H H H H O H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="41">5.7016 8.2657 7.2941 8.3469 5.8959 0.9238 0.9183 0.9429 6.0332 6.0129 5.9962 6.0078 5.9996 6.2692 0.9656 0.9660 0.9716 0.9606 0.6853 17.6753 8.3914 5.7682 6.0578 0.9305 0.9382 0.9449 8.3983 8.3029 5.7852 8.2151 6.0685 0.9184 0.9182 0.9090 0.7387 8.3737 0.7448 5.9113 0.9454 0.9463 0.9609</array>
                     <array dataType="xsd:double" dictRef="o:za" size="41">6.0000 8.0000 7.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 18.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="41">0.2984 -0.2657 -0.2941 -0.3469 0.1041 0.0762 0.0817 0.0571 -0.0332 -0.0129 0.0038 -0.0078 0.0004 -0.2692 0.0344 0.0340 0.0284 0.0394 0.3147 0.3247 -0.3914 0.2318 -0.0578 0.0695 0.0618 0.0551 -0.3983 -0.3029 0.2148 -0.2151 -0.0685 0.0816 0.0818 0.0910 0.2613 -0.3737 0.2552 0.0887 0.0546 0.0537 0.0391</array>
                     <array dataType="xsd:double" dictRef="o:va" size="41">4.1686 2.2984 2.9368 2.0839 3.8226 0.9914 1.0019 0.9890 3.7854 3.8948 3.8008 3.8295 3.9370 3.8425 1.0038 0.9816 0.9821 0.9958 0.9401 2.8244 2.1410 4.2403 3.8921 0.9930 0.9956 1.0032 2.0967 2.2212 4.2344 2.2885 3.8859 0.9985 0.9952 0.9931 1.0396 2.2109 1.0319 3.9191 0.9790 0.9811 0.9903</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="41">4.1686 2.2984 2.9368 2.0839 3.8226 0.9914 1.0019 0.9890 3.7854 3.8948 3.8008 3.8295 3.9370 3.8425 1.0038 0.9816 0.9821 0.9958 0.9401 2.8244 2.1410 4.2403 3.8921 0.9930 0.9956 1.0032 2.0967 2.2212 4.2344 2.2885 3.8859 0.9985 0.9952 0.9931 1.0396 2.2109 1.0319 3.9191 0.9790 0.9811 0.9903</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="41">-0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="45">2.0782 1.1456 0.8949 0.9002 0.6450 0.8788 0.1835 0.9617 0.9706 0.9732 1.4417 1.3035 1.3493 0.9841 1.3683 0.9836 1.4014 0.9857 1.3519 0.9754 0.3998 0.6426 0.1675 0.3121 0.5462 0.3792 1.4126 1.0280 1.6976 0.9521 0.9579 0.9646 0.2156 1.6888 1.3825 1.0402 0.8049 0.9634 0.9523 0.9465 0.7779 0.9681 0.9805 0.9748 0.9642</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="45">0 1 0 2 0 8 2 3 2 19 3 4 3 34 4 5 4 6 4 7 8 9 8 13 9 10 9 14 10 11 10 15 11 12 11 16 12 13 12 17 13 18 13 19 18 19 18 35 19 20 19 27 20 21 21 22 21 26 22 23 22 24 22 25 26 36 27 28 28 29 28 30 29 34 30 31 30 32 30 33 35 36 35 37 37 38 37 39 37 40</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047129042</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1214.065397325942</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-30.17747 30.58730 0.40983 -5.24517 6.12868 0.88352 20.05716 -20.05405 0.00311</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.97394</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.47557</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">407.69</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1214.06539733</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31470426</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02282982</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1213.72503070</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02566236</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31470426</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34036663</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1213.72503070</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1213.72408649</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.04319796</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01646815</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02086160</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08052770</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1213.72408649</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08052770</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1213.80461420</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26078313</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
