<?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 4s1p 7s4p1d 7s4p1d 7s6p5d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">3s2p1d 2s1p 3s2p1d 3s2p1d 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 C C C C C H H H H C O N O C H H H Pd O C H H H O O C O C H H H H H H C O C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="41">1 1 1 1 1 1 2 2 2 2 1 3 4 3 1 2 2 2 5 3 1 2 2 2 3 3 1 3 1 2 2 2 2 2 2 1 3 1 2 2 2</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">18</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="1.171376"
                        y3="-0.838404"
                        z3="-0.659788"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.011301"
                        y3="0.276418"
                        z3="-0.925284"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.820778"
                        y3="0.216787"
                        z3="-2.082822"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.836852"
                        y3="-0.909457"
                        z3="-2.883223"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.037426"
                        y3="-2.022263"
                        z3="-2.558253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.220901"
                        y3="-2.01316"
                        z3="-1.439822"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.455214"
                        y3="1.08365"
                        z3="-2.283679"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.481402"
                        y3="-0.943961"
                        z3="-3.763737"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.040643"
                        y3="-2.901607"
                        z3="-3.207927"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.576165"
                        y3="-2.858701"
                        z3="-1.188751"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.222002"
                        y3="1.45937"
                        z3="-0.016454"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.853528"
                        y3="2.434135"
                        z3="-0.361753"/>
                  <atom elementType="N"
                        id="a13"
                        x3="1.608709"
                        y3="1.353562"
                        z3="1.209054"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.950555"
                        y3="2.258522"
                        z3="2.173328"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.186947"
                        y3="3.439565"
                        z3="2.051699"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.106523"
                        y3="3.221911"
                        z3="2.114471"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.485943"
                        y3="4.075695"
                        z3="2.895576"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.409457"
                        y3="3.956742"
                        z3="1.105252"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="-0.379073"
                        y3="0.242639"
                        z3="-0.598584"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.279729"
                        y3="-1.420271"
                        z3="1.207051"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.349074"
                        y3="-2.301446"
                        z3="1.458091"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.178255"
                        y3="-2.836845"
                        z3="2.405253"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.464004"
                        y3="-3.036679"
                        z3="0.643688"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.276707"
                        y3="-1.716757"
                        z3="1.538383"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-1.97951"
                        y3="-0.817153"
                        z3="0.40402"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-1.884356"
                        y3="1.815896"
                        z3="-1.040877"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.097122"
                        y3="1.824594"
                        z3="-0.850289"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-3.753552"
                        y3="0.865522"
                        z3="-0.263161"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.952655"
                        y3="2.971262"
                        z3="-1.290585"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.71507"
                        y3="2.607236"
                        z3="-1.994787"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.486663"
                        y3="3.385326"
                        z3="-0.423021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.338121"
                        y3="3.743835"
                        z3="-1.764252"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.118355"
                        y3="0.127424"
                        z3="0.028438"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.415374"
                        y3="0.419776"
                        z3="1.58017"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.35034"
                        y3="-1.898657"
                        z3="1.263231"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.955361"
                        y3="-1.95639"
                        z3="0.978208"/>
                  <atom elementType="O"
                        id="a37"
                        x3="-0.919749"
                        y3="-2.557036"
                        z3="1.307269"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-3.296414"
                        y3="-2.58235"
                        z3="1.261037"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.890427"
                        y3="-1.907359"
                        z3="1.894973"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.848558"
                        y3="-2.710949"
                        z3="0.318355"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.174219"
                        y3="-3.550423"
                        z3="1.759502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" 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;/h2-5,9H,1H3;3H,1H3;1H3;2H,1H3;/q;2*-1;;+2/rC12H15NO6Pd.CH4O/c1-8(14)18-20(19-9(2)15)11-7-5-4-6-10(11)12(16)13-17-3;1-2/h4-7,13-14H,1-3H3;2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,5,4,6,3,1,2,11,13,12,14;29,27,28,26;38,36,25,37;21,20;19/E:;;(3,4);;/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.1;2.3,4-1;2.3,3-1,4.1;;/rA:41nC3C3C3C3C3C3HHHHC3O1NOCHHHPdOCHHHOOC3OCHHHHHHC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s11;s13;s14;s15;s15;s15;s1;;s20;s21;s21;s21;s19;s19;s26;s27;s27;s29;s29;s29;s28;s13;s20;s25;s36;s36;s38;s38;s38;/rC:1.1714,-.8384,-.6598;2.0113,.2764,-.9253;2.8208,.2168,-2.0828;2.8369,-.9095,-2.8832;2.0374,-2.0223,-2.5583;1.2209,-2.0132,-1.4398;3.4552,1.0837,-2.2837;3.4814,-.944,-3.7637;2.0406,-2.9016,-3.2079;.5762,-2.8587,-1.1888;2.222,1.4594,-.0165;2.8535,2.4341,-.3618;1.6087,1.3536,1.2091;1.9506,2.2585,2.1733;1.1869,3.4396,2.0517;.1065,3.2219,2.1145;1.4859,4.0757,2.8956;1.4095,3.9567,1.1053;-.3791,.2426,-.5986;1.2797,-1.4203,1.2071;2.3491,-2.3014,1.4581;2.1783,-2.8368,2.4053;2.464,-3.0367,.6437;3.2767,-1.7168,1.5384;-1.9795,-.8172,.404;-1.8844,1.8159,-1.0409;-3.0971,1.8246,-.8503;-3.7536,.8655,-.2632;-3.9527,2.9713,-1.2906;-4.7151,2.6072,-1.9948;-4.4867,3.3853,-.423;-3.3381,3.7438,-1.7643;-3.1184,.1274,.0284;1.4154,.4198,1.5802;.3503,-1.8987,1.2632;-1.9554,-1.9564,.9782;-.9197,-2.557,1.3073;-3.2964,-2.5823,1.261;-3.8904,-1.9074,1.895;-3.8486,-2.7109,.3184;-3.1742,-3.5504,1.7595;/R:/0/N:29,38,15,4,5,3,6,27,36,2,1,11,13,28,37,12,14,26,25,19;21,20/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.3;</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-13_nebtsh_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">2220.4746148844 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">2.518e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.040 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">0.019 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.061 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 -225.87 22.82 28.50 36.50 38.82 46.94 50.49 60.00 77.15 85.31 89.90 95.38 102.45 109.31 114.02 123.87 130.29 132.68 145.91 159.05 170.06 178.78 206.78 233.00 245.94 259.95 265.44 322.30 326.58 332.58 386.57 438.90 485.72 489.89 513.10 530.28 541.20 605.39 613.72 633.43 661.20 669.70 693.26 708.42 728.66 771.85 783.09 861.31 911.94 949.99 981.33 985.00 1001.95 1007.55 1013.14 1020.96 1024.91 1047.98 1048.84 1052.73 1060.74 1099.98 1113.44 1125.41 1160.95 1161.56 1170.22 1173.65 1192.26 1210.69 1223.20 1248.95 1303.71 1350.27 1351.04 1398.12 1424.47 1433.28 1438.27 1441.79 1443.04 1445.25 1446.20 1449.65 1450.29 1457.28 1461.03 1475.37 1480.92 1486.84 1536.73 1551.93 1567.92 1599.41 1649.59 1676.26 1792.20 1832.23 2393.33 2895.78 3036.62 3041.96 3075.57 3081.49 3136.10 3136.72 3165.62 3167.76 3172.93 3182.03 3202.76 3211.24 3217.06 3221.86 3222.64 3232.23 3489.35</array>
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                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.171376"
                        y3="-0.838404"
                        z3="-0.659788"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.011301"
                        y3="0.276418"
                        z3="-0.925284"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.820778"
                        y3="0.216787"
                        z3="-2.082822"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.836852"
                        y3="-0.909457"
                        z3="-2.883223"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.037426"
                        y3="-2.022263"
                        z3="-2.558253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.220901"
                        y3="-2.01316"
                        z3="-1.439822"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.455214"
                        y3="1.08365"
                        z3="-2.283679"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.481402"
                        y3="-0.943961"
                        z3="-3.763737"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.040643"
                        y3="-2.901607"
                        z3="-3.207927"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.576165"
                        y3="-2.858701"
                        z3="-1.188751"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.222002"
                        y3="1.45937"
                        z3="-0.016454"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.853528"
                        y3="2.434135"
                        z3="-0.361753"/>
                  <atom elementType="N"
                        id="a13"
                        x3="1.608709"
                        y3="1.353562"
                        z3="1.209054"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.950555"
                        y3="2.258522"
                        z3="2.173328"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.186947"
                        y3="3.439565"
                        z3="2.051699"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.106523"
                        y3="3.221911"
                        z3="2.114471"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.485943"
                        y3="4.075695"
                        z3="2.895576"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.409457"
                        y3="3.956742"
                        z3="1.105252"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="-0.379073"
                        y3="0.242639"
                        z3="-0.598584"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.279729"
                        y3="-1.420271"
                        z3="1.207051"/>
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                        id="a21"
                        x3="2.349074"
                        y3="-2.301446"
                        z3="1.458091"/>
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                        id="a22"
                        x3="2.178255"
                        y3="-2.836845"
                        z3="2.405253"/>
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                        id="a23"
                        x3="2.464004"
                        y3="-3.036679"
                        z3="0.643688"/>
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                        id="a24"
                        x3="3.276707"
                        y3="-1.716757"
                        z3="1.538383"/>
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                        id="a25"
                        x3="-1.97951"
                        y3="-0.817153"
                        z3="0.40402"/>
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                        id="a26"
                        x3="-1.884356"
                        y3="1.815896"
                        z3="-1.040877"/>
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                        id="a27"
                        x3="-3.097122"
                        y3="1.824594"
                        z3="-0.850289"/>
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                        id="a28"
                        x3="-3.753552"
                        y3="0.865522"
                        z3="-0.263161"/>
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                        id="a29"
                        x3="-3.952655"
                        y3="2.971262"
                        z3="-1.290585"/>
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                        id="a30"
                        x3="-4.71507"
                        y3="2.607236"
                        z3="-1.994787"/>
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                        id="a31"
                        x3="-4.486663"
                        y3="3.385326"
                        z3="-0.423021"/>
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                        id="a32"
                        x3="-3.338121"
                        y3="3.743835"
                        z3="-1.764252"/>
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                        id="a33"
                        x3="-3.118355"
                        y3="0.127424"
                        z3="0.028438"/>
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                        id="a34"
                        x3="1.415374"
                        y3="0.419776"
                        z3="1.58017"/>
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                        id="a35"
                        x3="0.35034"
                        y3="-1.898657"
                        z3="1.263231"/>
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                        id="a36"
                        x3="-1.955361"
                        y3="-1.95639"
                        z3="0.978208"/>
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                        id="a37"
                        x3="-0.919749"
                        y3="-2.557036"
                        z3="1.307269"/>
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                        id="a38"
                        x3="-3.296414"
                        y3="-2.58235"
                        z3="1.261037"/>
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                        id="a39"
                        x3="-3.890427"
                        y3="-1.907359"
                        z3="1.894973"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.848558"
                        y3="-2.710949"
                        z3="0.318355"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.174219"
                        y3="-3.550423"
                        z3="1.759502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" 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;/h2-5,9H,1H3;3H,1H3;1H3;2H,1H3;/q;2*-1;;+2/rC12H15NO6Pd.CH4O/c1-8(14)18-20(19-9(2)15)11-7-5-4-6-10(11)12(16)13-17-3;1-2/h4-7,13-14H,1-3H3;2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,5,4,6,3,1,2,11,13,12,14;29,27,28,26;38,36,25,37;21,20;19/E:;;(3,4);;/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.1;2.3,4-1;2.3,3-1,4.1;;/rA:41nC3C3C3C3C3C3HHHHC3O1NOCHHHPdOCHHHOOC3OCHHHHHHC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s11;s13;s14;s15;s15;s15;s1;;s20;s21;s21;s21;s19;s19;s26;s27;s27;s29;s29;s29;s28;s13;s20;s25;s36;s36;s38;s38;s38;/rC:1.1714,-.8384,-.6598;2.0113,.2764,-.9253;2.8208,.2168,-2.0828;2.8369,-.9095,-2.8832;2.0374,-2.0223,-2.5583;1.2209,-2.0132,-1.4398;3.4552,1.0837,-2.2837;3.4814,-.944,-3.7637;2.0406,-2.9016,-3.2079;.5762,-2.8587,-1.1888;2.222,1.4594,-.0165;2.8535,2.4341,-.3618;1.6087,1.3536,1.2091;1.9506,2.2585,2.1733;1.1869,3.4396,2.0517;.1065,3.2219,2.1145;1.4859,4.0757,2.8956;1.4095,3.9567,1.1053;-.3791,.2426,-.5986;1.2797,-1.4203,1.2071;2.3491,-2.3014,1.4581;2.1783,-2.8368,2.4053;2.464,-3.0367,.6437;3.2767,-1.7168,1.5384;-1.9795,-.8172,.404;-1.8844,1.8159,-1.0409;-3.0971,1.8246,-.8503;-3.7536,.8655,-.2632;-3.9527,2.9713,-1.2906;-4.7151,2.6072,-1.9948;-4.4867,3.3853,-.423;-3.3381,3.7438,-1.7643;-3.1184,.1274,.0284;1.4154,.4198,1.5802;.3503,-1.8987,1.2632;-1.9554,-1.9564,.9782;-.9197,-2.557,1.3073;-3.2964,-2.5823,1.261;-3.8904,-1.9074,1.895;-3.8486,-2.7109,.3184;-3.1742,-3.5504,1.7595;/R:/0/N:29,38,15,4,5,3,6,27,36,2,1,11,13,28,37,12,14,26,25,19;21,20/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.3;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1213.99507162</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2220.47461488</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3434.46968650</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6130.23193283</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2695.76224633</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2338.97134824</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1124.97627662</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.07912949</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">88.999988758304</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">88.999988758304</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">177.999977516608</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-112.420468778631</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.203320544799</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.623789323429</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">-523.8848 -523.7649 -523.7135 -523.1290 -523.0924 -522.5243 -521.7651 -393.1757 -282.4211 -282.0192 -281.2096 -280.4431 -280.0500 -279.4443 -279.1930 -278.9719 -278.9476 -278.9110 -278.7981 -278.7529 -278.5814 -94.8566 -59.1288 -58.5708 -58.1810 -30.9140 -30.6155 -30.0319 -28.9749 -28.3733 -28.3407 -27.4488 -24.3093 -23.7329 -21.3055 -21.2277 -20.9595 -20.7064 -19.4052 -19.1433 -17.4334 -17.4096 -17.0789 -16.4461 -15.8594 -15.3884 -15.1421 -14.7001 -14.4146 -13.8081 -13.7583 -13.5704 -13.5355 -13.3951 -13.3057 -13.2068 -13.1726 -12.8667 -12.8341 -12.3077 -12.1225 -11.7750 -11.7302 -11.5898 -11.5181 -11.2229 -11.2175 -10.9978 -10.8579 -10.7936 -10.4325 -10.2379 -10.0017 -9.5042 -9.4262 -9.2653 -9.0945 -8.9598 -8.4468 -8.2549 -8.0816 -7.8562 -7.5498 -7.4620 -7.2828 -7.1246 -6.9085 -6.3226 -6.0430 -1.8517 -0.9171 -0.1737 0.1057 0.4902 0.9394 1.3537 1.5010 1.6684 1.9734 2.4032 2.4239 2.8926 3.1166 3.2964 3.4544 3.4753 3.5688 3.6928 3.7647 3.8953 3.9353 4.0704 4.1905 4.3952 4.5492 4.6751 4.8010 4.8339 5.3992 5.5769 5.7888 6.1623 6.2664 6.6968 6.9535 7.4858 7.8183 8.0602 8.2169 8.4045 8.5363 8.9049 9.1842 9.5054 9.9918 10.0408 10.4730 10.7113 10.8894 11.2548 11.4792 11.9209 12.3679 12.4229 12.6315 12.7457 12.7815 13.0669 13.1821 13.3007 13.4759 13.7272 13.7749 13.9944 14.1996 14.2690 14.4705 14.5004 14.7308 14.8595 15.2928 15.5214 15.6269 15.7590 15.9323 16.2213 16.2830 16.5212 16.7258 16.8547 17.0112 17.3710 17.5604 17.7325 17.9900 18.0734 18.0983 18.1643 18.1892 18.3508 18.4124 18.4856 18.5193 18.5416 18.6911 18.8345 18.9320 18.9756 19.2841 19.4043 19.4700 19.7014 19.8272 19.8622 20.0957 20.3457 20.7586 20.9282 21.2744 21.4846 21.9258 22.1104 22.3456 22.5645 23.1382 23.5856 24.1750 24.2843 24.4087 25.2887 25.8623 26.0963 26.4431 26.6098 26.7790 27.5626 28.4139 28.5950 28.8290 28.9848 29.4402 29.6919 29.9844 30.1377 30.8901 30.9781 31.2306 31.7089 31.8474 32.3024 32.6093 32.9406 33.2367 33.8310 33.8756 33.9380 34.2292 34.4317 34.7323 34.7648 35.3057 35.7608 35.9294 36.2742 36.3457 36.4741 36.8640 37.6929 37.8662 38.6986 38.8280 38.9688 39.4815 40.0279 40.4699 41.1991 41.3001 41.4452 41.6398 41.8800 41.9505 42.1640 42.5954 42.7073 42.8973 43.1789 43.9365 44.0794 44.5763 44.6284 45.2969 45.6314 45.7599 46.2113 46.3719 46.5578 46.6553 47.0016 47.0660 47.1251 47.2104 47.5779 47.7784 48.2225 48.4703 48.5244 48.6134 48.7201 48.8545 48.9085 49.1231 49.1677 49.5719 49.8533 50.1024 50.2123 50.5914 51.0102 51.3602 51.7094 52.1930 52.5403 52.7461 52.8767 53.0698 53.4743 53.6107 53.6466 54.0299 54.2823 54.8668 55.0679 55.5804 55.8016 55.9803 56.3693 56.4408 56.5527 56.8821 58.0475 58.3720 58.7059 59.1890 59.7974 60.0497 60.1501 60.9312 61.3207 61.9679 62.2671 62.5263 62.8898 63.2677 63.3912 63.4707 63.5978 63.8488 64.0651 64.4227 64.6710 65.4387 65.5714 65.8514 66.2000 66.4959 66.6301 66.7563 66.9160 67.1154 67.3743 67.7140 67.8516 68.0241 68.3433 69.0524 69.5437 70.2770 70.4368 71.3353 71.7888 72.1647 72.2250 72.2941 72.5732 72.9422 73.2509 74.0287 74.0732 74.4288 74.7626 74.9381 75.1333 76.4365 76.4676 76.8137 77.1835 77.5863 77.7621 77.8442 78.0960 78.2549 78.3672 78.5985 78.7525 79.0006 79.9149 80.7437 80.9697 81.1959 81.3234 81.8752 81.9955 82.4871 83.4510 84.0730 84.7763 85.3066 85.3838 85.4576 86.6782 86.8639 87.1425 87.3581 87.5020 88.9708 89.3841 90.5579 92.2836 92.3714 95.1265 96.8068 98.3242 98.9806 99.6937 99.9264 100.2025 102.5334 106.9779 107.4364 1401.7682</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 C C C C C H H H H C O N O C H H H Pd O C H H H O O C O C H H H H H H C O C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="41">-0.082541 -0.208554 0.028680 -0.022454 -0.008662 -0.013051 0.039648 0.023251 0.027541 0.040004 0.249164 -0.246074 -0.068746 -0.318651 0.114959 0.040686 0.050187 0.064963 0.264912 -0.381718 0.110811 0.062273 0.050177 0.060080 -0.461859 -0.311026 0.204933 -0.235629 -0.060447 0.080517 0.079388 0.075727 0.254032 0.196594 0.292051 0.263280 -0.379721 -0.089368 0.074726 0.074030 0.065885</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 C C C C C H H H H C O N O C H H H Pd O C H H H O O C O C H H H H H H C O C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="41">0.108726 -0.072235 0.021406 -0.055157 -0.009809 -0.036747 0.047330 0.036364 0.038331 0.050531 0.077593 -0.197183 0.085961 -0.113199 0.055188 0.015563 0.027890 0.021835 -0.298020 -0.042097 0.062731 0.030037 0.020542 0.029060 -0.144388 -0.100258 0.126047 -0.025496 -0.081592 0.057756 0.056695 0.049918 0.064708 0.074831 0.046549 0.104838 -0.192975 -0.089507 0.052551 0.052355 0.043325</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 C C C C C H H H H C O N O C H H H Pd O C H H H O O C O C H H H H H H C O C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="41">6.0825 6.2086 5.9713 6.0225 6.0087 6.0131 0.9604 0.9767 0.9725 0.9600 5.7508 8.2461 7.0687 8.3187 5.8850 0.9593 0.9498 0.9350 17.7351 8.3817 5.8892 0.9377 0.9498 0.9399 8.4619 8.3110 5.7951 8.2356 6.0604 0.9195 0.9206 0.9243 0.7460 0.8034 0.7079 5.7367 8.3797 6.0894 0.9253 0.9260 0.9341</array>
                     <array dataType="xsd:double" dictRef="o:za" size="41">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 7.0000 8.0000 6.0000 1.0000 1.0000 1.0000 18.0000 8.0000 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 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="41">-0.0825 -0.2086 0.0287 -0.0225 -0.0087 -0.0131 0.0396 0.0233 0.0275 0.0400 0.2492 -0.2461 -0.0687 -0.3187 0.1150 0.0407 0.0502 0.0650 0.2649 -0.3817 0.1108 0.0623 0.0502 0.0601 -0.4619 -0.3110 0.2049 -0.2356 -0.0604 0.0805 0.0794 0.0757 0.2540 0.1966 0.2921 0.2633 -0.3797 -0.0894 0.0747 0.0740 0.0659</array>
                     <array dataType="xsd:double" dictRef="o:va" size="41">3.9013 3.7013 3.9483 3.8019 3.8619 3.8769 1.0113 0.9833 0.9815 1.0024 4.2064 2.2960 3.1129 1.9935 3.8680 0.9895 0.9900 0.9986 2.3934 2.2184 3.8693 0.9835 0.9955 0.9854 2.0508 2.1958 4.2383 2.2600 3.8860 0.9946 0.9950 0.9999 1.0472 1.0125 1.0120 4.2257 2.1430 3.9019 0.9933 0.9933 1.0037</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="41">3.9013 3.7013 3.9483 3.8019 3.8619 3.8769 1.0113 0.9833 0.9815 1.0024 4.2064 2.2960 3.1129 1.9935 3.8680 0.9895 0.9900 0.9986 2.3934 2.2184 3.8693 0.9835 0.9955 0.9854 2.0508 2.1958 4.2383 2.2600 3.8860 0.9946 0.9950 0.9999 1.0472 1.0125 1.0120 4.2257 2.1430 3.9019 0.9933 0.9933 1.0037</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="44">1.1540 1.2800 0.9870 0.3262 1.3566 0.9039 0.2253 1.4452 0.9728 1.2988 0.9842 1.4583 0.9827 0.9696 2.0831 1.1248 0.9527 0.8586 0.9335 0.9686 0.9765 0.9699 0.3336 0.3129 0.9347 0.7044 0.9727 0.9589 0.9778 0.1871 1.3788 1.7388 1.3536 1.0385 0.8047 0.9502 0.9511 0.9643 0.2650 1.7131 1.0333 0.9536 0.9538 0.9627</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="44">0 1 0 5 0 18 0 19 1 2 1 10 1 18 2 3 2 6 3 4 3 7 4 5 4 8 5 9 10 11 10 12 12 13 12 33 13 14 14 15 14 16 14 17 18 24 18 25 19 20 19 34 20 21 20 22 20 23 24 32 24 35 25 26 26 27 26 28 27 32 28 29 28 30 28 31 34 36 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">-0.046986645</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1214.042058261892</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">21.72035 -23.04537 -1.32502 -11.15811 10.23205 -0.92606 33.92852 -33.83194 0.09657</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.61944</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.11629</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">-1214.04205826</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31785003</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02312317</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">-1213.69825252</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02595571</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31785003</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34380574</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1213.69825252</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1213.69730831</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">0.04330000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01650304</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02086160</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08066465</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1213.69730831</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08066465</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1213.77797296</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26408530</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
