<?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="7">1 2 3 4 5 6 7</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="7">7s4p1d 7s6p5d1f 4s1p 10s7p1d 7s4p1d 7s4p1d 10s7p6d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">3s2p1d 5s3p2d1f 2s1p 4s3p1d 3s2p1d 3s2p1d 4s4p2d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C C Pd C H H H H P C C C N H C N O C H H H H H H I H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 1 1 1 1 1 2 1 3 3 3 3 4 1 1 1 5 3 1 5 6 1 3 3 3 3 3 3 7 3 3 3 3 3 3 3 3 3</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>
                           <scalar dataType="xsd:integer" dictRef="o:group">2</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">I</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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Pd</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">I</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">2</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.696159"
                        y3="2.13432"
                        z3="-0.981013"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.310187"
                        y3="2.20191"
                        z3="0.353642"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.041361"
                        y3="1.733362"
                        z3="0.729165"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.20609"
                        y3="1.099484"
                        z3="-0.219281"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.585063"
                        y3="1.127028"
                        z3="-1.570101"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.828653"
                        y3="1.626661"
                        z3="-1.955165"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="-1.086537"
                        y3="-0.525043"
                        z3="0.196603"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.500137"
                        y3="1.856499"
                        z3="0.591129"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.09197"
                        y3="0.717589"
                        z3="-2.325502"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.124411"
                        y3="1.618136"
                        z3="-3.006398"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.678388"
                        y3="2.515006"
                        z3="-1.272201"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.96781"
                        y3="2.659022"
                        z3="1.098307"/>
                  <atom elementType="P"
                        id="a13"
                        x3="0.607331"
                        y3="-2.050141"
                        z3="0.127035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.539371"
                        y3="-3.10519"
                        z3="-1.359302"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3114"
                        y3="-1.394169"
                        z3="0.112652"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.649026"
                        y3="-3.227098"
                        z3="1.520877"/>
                  <atom elementType="N"
                        id="a17"
                        x3="0.483196"
                        y3="1.945143"
                        z3="1.965046"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.937664"
                        y3="2.596804"
                        z3="2.58751"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.959585"
                        y3="1.839025"
                        z3="2.010587"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-2.524487"
                        y3="1.045419"
                        z3="0.329841"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-3.081569"
                        y3="1.383453"
                        z3="-0.877631"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.309604"
                        y3="0.716377"
                        z3="-1.062221"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.035999"
                        y3="1.006857"
                        z3="-0.285544"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.673321"
                        y3="1.031218"
                        z3="-2.049002"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.171596"
                        y3="-0.37653"
                        z3="-1.036344"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.302757"
                        y3="0.904543"
                        z3="2.489286"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.383031"
                        y3="2.682202"
                        z3="2.582356"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.461441"
                        y3="2.801399"
                        z3="0.031042"/>
                  <atom elementType="I"
                        id="a29"
                        x3="-2.836215"
                        y3="-2.517424"
                        z3="0.496229"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.444095"
                        y3="-0.708677"
                        z3="-0.735772"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.038176"
                        y3="-2.217869"
                        z3="0.042587"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.489647"
                        y3="-0.827505"
                        z3="1.037013"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.618061"
                        y3="-2.469158"
                        z3="-2.252914"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.435907"
                        y3="-3.61257"
                        z3="-1.374617"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.354439"
                        y3="-3.845139"
                        z3="-1.361547"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.48146"
                        y3="-3.937954"
                        z3="1.403889"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.310747"
                        y3="-3.760436"
                        z3="1.56111"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.772917"
                        y3="-2.666555"
                        z3="2.458651"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
               </bondArray>
               <formula concise="C12H20IN2OPPd">
                  <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.43943099999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C9H11N2O.C3H9P.HI.Pd/c1-12-11-8-7-10-9-5-3-2-4-6-9;1-4(2)3;;/h2-5,8,10H,7H2,1H3;1-3H3;1H;/q-1;;;+2/p-1/rC12H20IN2OPPd/c1-16-15-10-9-14-11-7-5-6-8-12(11)18(15,13)17(2,3)4/h5-8,10,14H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,6,1,5,2,4,19,8,3,17,20,21;14,15,16,13;29;7/E:;(1,2,3);;/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11-1;;;/rA:38nC3C3C3C3C3C3PdC3HHHHP4CCCNHCNOCHHHHHHIHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;;s5;s6;s1;s2;s7;s13;s13;s13;s3;s17;s8s17;s7s8;s20;s21;s22;s22;s22;s19;s19;s8;s7;s15;s15;s15;s14;s14;s14;s16;s16;s16;/rC:2.6962,2.1343,-.981;2.3102,2.2019,.3536;1.0414,1.7334,.7292;.2061,1.0995,-.2193;.5851,1.127,-1.5701;1.8287,1.6267,-1.9552;-1.0865,-.525,.1966;-1.5001,1.8565,.5911;-.092,.7176,-2.3255;2.1244,1.6181,-3.0064;3.6784,2.515,-1.2722;2.9678,2.659,1.0983;.6073,-2.0501,.127;.5394,-3.1052,-1.3593;2.3114,-1.3942,.1127;.649,-3.2271,1.5209;.4832,1.9451,1.965;.9377,2.5968,2.5875;-.9596,1.839,2.0106;-2.5245,1.0454,.3298;-3.0816,1.3835,-.8776;-4.3096,.7164,-1.0622;-5.036,1.0069,-.2855;-4.6733,1.0312,-2.049;-4.1716,-.3765,-1.0363;-1.3028,.9045,2.4893;-1.383,2.6822,2.5824;-1.4614,2.8014,.031;-2.8362,-2.5174,.4962;2.4441,-.7087,-.7358;3.0382,-2.2179,.0426;2.4896,-.8275,1.037;.6181,-2.4692,-2.2529;-.4359,-3.6126,-1.3746;1.3544,-3.8451,-1.3615;1.4815,-3.938,1.4039;-.3107,-3.7604,1.5611;.7729,-2.6666,2.4587;/R:/0/N:22,14,15,16,1,6,2,5,19,8,3,4,29,17,20,21,13,7/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.4</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">1153</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-28_idppts_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">172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">385</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2096.2942054957 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">2.516e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.022 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">0.013 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.037 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="114">0.00 0.00 0.00 0.00 0.00 0.00 -294.09 26.52 32.64 65.81 75.65 84.56 99.22 109.39 125.29 136.01 150.10 175.42 180.28 189.30 198.30 208.33 218.91 221.65 234.04 236.51 246.03 256.12 266.79 271.74 289.38 358.70 365.33 378.03 425.96 461.52 487.15 508.09 560.88 569.38 639.27 688.82 700.07 741.71 750.22 755.55 773.88 785.78 850.32 851.54 852.85 859.38 940.36 957.08 958.67 959.74 970.31 975.54 988.96 999.85 1057.57 1061.92 1097.45 1127.52 1133.50 1158.76 1165.95 1177.73 1206.88 1232.90 1274.66 1279.47 1288.08 1290.74 1310.56 1315.60 1355.66 1395.94 1412.58 1425.36 1429.16 1430.45 1432.42 1436.62 1444.84 1449.03 1450.04 1471.88 1486.90 1499.10 1527.51 1536.86 1640.16 1659.81 3039.32 3041.19 3056.71 3057.76 3063.70 3095.39 3138.04 3139.96 3172.33 3173.66 3175.67 3184.73 3185.36 3188.50 3191.60 3191.69 3195.89 3211.51 3226.02 3688.27</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C9H11N2O.C3H9P.HI.Pd/c1-12-11-8-7-10-9-5-3-2-4-6-9;1-4(2)3;;/h2-5,8,10H,7H2,1H3;1-3H3;1H;/q-1;;;+2/p-1/rC12H20IN2OPPd/c1-16-15-10-9-14-11-7-5-6-8-12(11)18(15,13)17(2,3)4/h5-8,10,14H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,6,1,5,2,4,19,8,3,17,20,21;14,15,16,13;29;7/E:;(1,2,3);;/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11-1;;;/rA:38nC3C3C3C3C3C3PdC3HHHHP4CCCNHCNOCHHHHHHIHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;;s5;s6;s1;s2;s7;s13;s13;s13;s3;s17;s8s17;s7s8;s20;s21;s22;s22;s22;s19;s19;s8;s7;s15;s15;s15;s14;s14;s14;s16;s16;s16;/rC:2.6962,2.1343,-.981;2.3102,2.2019,.3536;1.0414,1.7334,.7292;.2061,1.0995,-.2193;.5851,1.127,-1.5701;1.8287,1.6267,-1.9552;-1.0865,-.525,.1966;-1.5001,1.8565,.5911;-.092,.7176,-2.3255;2.1244,1.6181,-3.0064;3.6784,2.515,-1.2722;2.9678,2.659,1.0983;.6073,-2.0501,.127;.5394,-3.1052,-1.3593;2.3114,-1.3942,.1127;.649,-3.2271,1.5209;.4832,1.9451,1.965;.9377,2.5968,2.5875;-.9596,1.839,2.0106;-2.5245,1.0454,.3298;-3.0816,1.3835,-.8776;-4.3096,.7164,-1.0622;-5.036,1.0069,-.2855;-4.6733,1.0312,-2.049;-4.1716,-.3765,-1.0363;-1.3028,.9045,2.4893;-1.383,2.6822,2.5824;-1.4614,2.8014,.031;-2.8362,-2.5174,.4962;2.4441,-.7087,-.7358;3.0382,-2.2179,.0426;2.4896,-.8275,1.037;.6181,-2.4692,-2.2529;-.4359,-3.6126,-1.3746;1.3544,-3.8451,-1.3615;1.4815,-3.938,1.4039;-.3107,-3.7604,1.5611;.7729,-2.6666,2.4587;/R:/0/N:22,14,15,16,1,6,2,5,19,8,3,4,29,17,20,21,13,7/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.4</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">-1419.52354283</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2096.29420550</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3515.81774833</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6277.15739266</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2761.33964433</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2567.27273763</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1147.74919480</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.23678897</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">85.999993934615</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">85.999993934615</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">171.999987869229</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-109.373175151659</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.344422746216</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-115.717597897875</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="385">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="385">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="385"
                            units="nonsi:electronvolt">-2101.7158 -523.8225 -393.0299 -392.4108 -280.4573 -279.9501 -279.9164 -279.2812 -278.9715 -278.8905 -278.8074 -278.7387 -278.7031 -278.7019 -278.6381 -278.5532 -185.7013 -180.7915 -131.6188 -131.4251 -131.4069 -130.1780 -130.1752 -130.1235 -95.3358 -59.4005 -59.2100 -58.4997 -50.7103 -50.6605 -50.6477 -50.4815 -50.4809 -30.4414 -26.7964 -24.3975 -23.6421 -21.8089 -21.1052 -20.7185 -20.0333 -19.5142 -19.4618 -18.2833 -17.4952 -17.2184 -16.5711 -16.3158 -15.4262 -15.2214 -14.8461 -13.9449 -13.5332 -13.4154 -12.9720 -12.7911 -12.4634 -12.3215 -12.3147 -12.2534 -12.0879 -11.7868 -11.5925 -11.5334 -11.0990 -11.0808 -10.9912 -10.6121 -10.5352 -10.1390 -9.9033 -9.8865 -9.6967 -9.0544 -8.8556 -8.7199 -8.1596 -7.8078 -7.6620 -7.5113 -6.9833 -6.7092 -6.2021 -5.8008 -5.7610 -5.6014 -1.5564 -0.6734 -0.0420 0.6250 1.0670 1.2315 1.6330 1.8426 2.0626 2.2795 2.3599 2.4907 2.6578 2.9223 3.1241 3.3935 3.5398 3.6148 3.7752 3.8262 4.0011 4.0990 4.1489 4.2561 4.3174 4.3666 4.5147 4.6309 4.8834 5.0211 5.1351 5.5910 5.6924 5.9627 6.4970 6.7917 7.4381 7.6151 7.7547 8.1552 8.3211 8.8892 8.9113 9.0263 9.5422 9.7259 9.9219 10.0631 10.3297 10.7126 10.7607 11.0030 11.4071 11.8590 11.9959 12.3903 12.6060 12.7527 13.0524 13.0780 13.2520 13.5238 13.6658 13.7278 13.7754 13.9174 14.3112 14.3752 14.6667 14.7315 15.0834 15.2031 15.4137 15.5955 15.8393 16.0727 16.3731 16.4033 16.4962 16.8635 16.9292 17.1284 17.3552 17.4836 17.7145 17.7633 17.8595 18.0295 18.0951 18.4472 18.5238 18.6145 18.6627 18.8068 18.9578 19.0336 19.1539 19.2551 19.4772 19.5637 19.7810 19.8425 19.8704 20.1686 20.2724 20.5029 20.7535 20.8854 20.9300 21.0851 21.3663 21.5529 21.7493 22.0986 22.1780 22.6065 22.7225 23.0112 23.3457 23.5679 23.6529 24.0344 24.0795 24.9063 25.3171 25.4251 25.6044 25.9862 26.2582 26.9302 27.5035 28.2615 28.4168 28.6854 29.0043 29.3991 29.9474 30.0637 30.2390 30.5765 31.5248 31.8671 32.4956 32.8836 33.1307 33.3647 33.7036 33.9755 34.3147 34.6734 35.0350 35.1998 35.9478 36.4694 36.7728 37.6515 38.5908 38.7972 39.2268 40.0054 40.4911 40.6777 41.4182 41.5338 41.5586 41.9209 42.1189 42.2087 42.5544 42.9328 43.2817 44.9271 45.6634 46.0176 46.4503 46.6042 47.0554 47.3116 47.4108 47.5948 48.0321 48.1199 48.2203 48.2989 48.6318 48.7542 48.9320 49.0530 49.2111 49.3773 49.6493 49.9686 50.0249 50.4477 50.5456 51.0308 51.3638 52.0793 52.2613 52.4938 52.6568 52.8011 52.9870 53.2288 53.3350 53.4087 53.5339 53.6271 53.9227 54.0315 54.5237 54.9906 55.1417 55.4238 55.7973 55.9540 56.4326 57.1721 58.3969 59.0004 59.0511 59.6856 59.7844 60.2404 60.4289 60.9229 61.1971 61.5679 61.6357 61.8047 62.0811 62.9196 63.4897 63.7857 63.9276 64.0335 64.4092 65.0803 65.6063 65.7540 66.1370 66.2136 66.3623 66.4113 66.4218 66.5563 66.8971 66.9764 67.4624 67.6430 67.9809 68.3633 69.0082 69.7070 70.7609 70.9466 71.2322 72.3612 72.9934 73.3556 73.5778 74.3289 74.3632 74.4924 74.5654 75.1528 75.5822 76.3318 77.3463 77.6000 77.8308 78.1587 78.4902 79.1722 79.5536 79.5858 79.9312 80.1936 80.3355 80.4763 80.6274 80.8386 81.1076 82.7346 83.2313 83.9363 84.4095 85.4321 87.9151 88.6954 92.6075 93.9956 98.0886 101.3480 512.2698 515.9139 517.7564 1405.2253 1530.6540</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="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C C Pd C H H H H P C C C N H C N O C H H H H H H I H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.016634 -0.045323 0.178413 -0.342755 0.005201 -0.034038 -0.103167 -0.056657 0.054251 0.014877 0.022591 -0.005415 0.147066 -0.171972 -0.186411 -0.171691 -0.245217 0.128022 0.266753 -0.119328 -0.302384 0.134067 0.047195 0.046681 0.073116 0.091900 0.057784 0.089746 -0.344182 0.097900 0.066001 0.092131 0.092326 0.110527 0.066351 0.063692 0.106641 0.091939</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C C Pd C H H H H P C C C N H C N O C H H H H H H I H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">-0.019163 -0.078520 0.034568 -0.078573 -0.001868 -0.071989 -0.882432 0.076031 0.052194 0.032577 0.035209 0.029786 0.841386 -0.196326 -0.201909 -0.198395 -0.023966 0.079798 0.047365 0.036286 -0.087447 0.056950 0.019255 0.026422 0.024862 0.054030 0.037788 0.046884 -0.085315 0.048632 0.034021 0.047433 0.048920 0.053073 0.033724 0.032983 0.046701 0.049025</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C C Pd C H H H H P C C C N H C N O C H H H H H H I H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">6.0166 6.0453 5.8216 6.3428 5.9948 6.0340 18.1032 6.0567 0.9457 0.9851 0.9774 1.0054 14.8529 6.1720 6.1864 6.1717 7.2452 0.8720 5.7332 7.1193 8.3024 5.8659 0.9528 0.9533 0.9269 0.9081 0.9422 0.9103 25.3442 0.9021 0.9340 0.9079 0.9077 0.8895 0.9336 0.9363 0.8934 0.9081</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 18.0000 6.0000 1.0000 1.0000 1.0000 1.0000 15.0000 6.0000 6.0000 6.0000 7.0000 1.0000 6.0000 7.0000 8.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 25.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.0166 -0.0453 0.1784 -0.3428 0.0052 -0.0340 -0.1032 -0.0567 0.0543 0.0149 0.0226 -0.0054 0.1471 -0.1720 -0.1864 -0.1717 -0.2452 0.1280 0.2668 -0.1193 -0.3024 0.1341 0.0472 0.0467 0.0731 0.0919 0.0578 0.0897 -0.3442 0.0979 0.0660 0.0921 0.0923 0.1105 0.0664 0.0637 0.1066 0.0919</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.8429 3.8341 3.8923 3.8135 3.9200 3.8260 2.9745 3.8323 0.9763 0.9827 0.9811 0.9901 4.1940 3.8787 3.8860 3.8712 3.2432 0.9930 3.7947 2.9561 2.0871 3.8345 0.9894 0.9856 1.0059 0.9749 0.9765 0.9798 1.0729 1.0051 0.9878 0.9921 0.9842 1.0059 0.9871 0.9879 1.0169 0.9855</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.8429 3.8341 3.8923 3.8135 3.9200 3.8260 2.9745 3.8323 0.9763 0.9827 0.9811 0.9901 4.1940 3.8787 3.8860 3.8712 3.2432 0.9930 3.7947 2.9561 2.0871 3.8345 0.9894 0.9856 1.0059 0.9749 0.9765 0.9798 1.0729 1.0051 0.9878 0.9921 0.9842 1.0059 0.9871 0.9879 1.0169 0.9855</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 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="43">1.4028 1.3453 0.9771 1.3449 0.9852 1.2064 1.1656 1.3741 0.5154 0.4701 0.1037 1.4034 0.9664 0.9875 0.1022 0.7578 0.5209 0.1107 0.7334 0.9649 1.2654 0.9006 1.0320 1.0229 1.0285 0.9546 0.9457 0.9467 0.9531 0.9455 0.9564 0.9457 0.9437 0.9575 0.9286 0.9873 0.9219 0.9353 0.9505 0.9149 0.9714 0.9759 0.9566</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="43">0 1 0 5 0 10 1 2 1 11 2 3 2 16 3 4 3 6 3 7 3 28 4 5 4 8 5 9 6 7 6 12 6 19 6 20 6 28 7 18 7 19 7 27 12 13 12 14 12 15 13 32 13 33 13 34 14 29 14 30 14 31 15 35 15 36 15 37 16 17 16 18 18 25 18 26 19 20 20 21 21 22 21 23 21 24</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055789627</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579332458917</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">160.61938 -158.36058 2.25881 136.64473 -135.38450 1.26023 -28.15172 28.37165 0.21993</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.59591</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.59828</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">472.58</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1419.57933246</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.30594381</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01901811</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">-1419.25153799</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02185066</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.30594381</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.32779447</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1419.25153799</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1419.25059378</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">0.03405029</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01642465</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02107076</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07154571</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1419.25059378</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07154571</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1419.32213949</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.25719297</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
