<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">7s4p1d 7s6p5d1f 10s7p1d 4s1p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">3s2p1d 5s3p2d1f 4s3p1d 2s1p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C Rh P P H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="19">1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Rh</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">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Rh</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </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">Rh</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">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Rh</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="-1.329395"
                        y3="-0.436375"
                        z3="-1.085218"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.653197"
                        y3="0.018657"
                        z3="-0.90292"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.157293"
                        y3="-0.110014"
                        z3="0.390965"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.276406"
                        y3="-0.810406"
                        z3="1.262305"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.031182"
                        y3="-1.140189"
                        z3="0.754207"/>
                  <atom elementType="Rh"
                        id="a6"
                        x3="0.468506"
                        y3="-0.192942"
                        z3="-0.318824"/>
                  <atom elementType="P"
                        id="a7"
                        x3="2.711684"
                        y3="-0.488577"
                        z3="0.241439"/>
                  <atom elementType="P"
                        id="a8"
                        x3="0.134513"
                        y3="1.865313"
                        z3="0.321508"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.797202"
                        y3="2.395204"
                        z3="1.467965"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.351564"
                        y3="2.990575"
                        z3="-0.531306"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.212924"
                        y3="2.140958"
                        z3="0.690452"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.75877"
                        y3="-0.258424"
                        z3="-0.705676"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.279313"
                        y3="0.328363"
                        z3="1.2644"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.267035"
                        y3="-1.712745"
                        z3="0.734777"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.146452"
                        y3="0.247795"
                        z3="0.695235"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.572593"
                        y3="-1.100495"
                        z3="2.277777"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.247387"
                        y3="0.395701"
                        z3="-1.742963"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.988948"
                        y3="-0.722699"
                        z3="-2.107542"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.376474"
                        y3="-1.802912"
                        z3="1.34372"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <formula concise="C5H11P2Rh">
                  <atomArray count="5 11 2 1" elementType="C H P Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.906522</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H5.2H3P.Rh/c1-3-5-4-2;;;/h1-5H;2*1H3;/rC5H11P2Rh/c6-8(7)4-2-1-3-5-8/h1-5H,6-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,2,4,3;7;8;6/E:(1,2)(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3;;;/rA:19nC3C3C3C3C3RhP4P4HHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s6;s8;s8;s8;s7;s7;s7;s3;s4;s2;s1;s5;/rC:-1.3294,-.4364,-1.0852;-2.6532,.0187,-.9029;-3.1573,-.11,.391;-2.2764,-.8104,1.2623;-1.0312,-1.1402,.7542;.4685,-.1929,-.3188;2.7117,-.4886,.2414;.1345,1.8653,.3215;.7972,2.3952,1.468;.3516,2.9906,-.5313;-1.2129,2.141,.6905;3.7588,-.2584,-.7057;3.2793,.3284,1.2644;3.267,-1.7127,.7348;-4.1465,.2478,.6952;-2.5726,-1.1005,2.2778;-3.2474,.3957,-1.743;-.9889,-.7227,-2.1075;-.3765,-1.8029,1.3437;/R:/0/N:3,2,4,1,5,7,8,6/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,7.4</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">557</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-12-ts-opt_pbe0</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">88</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">192</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">634.6013152744 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">8.934e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.007 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">0.003 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.012 sec</scalar>
                     </list>
                  </module>
               </module>
               <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">557</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-12-ts-opt_pbe0</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">88</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">192</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">637.4961026514 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">1</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">8.474e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.007 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">0.004 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.012 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="11">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 OptTS TightOpt Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">recalc_hess 10</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.2</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 600</scalar>
                     </module>
                     <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:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.314441"
                              y3="-0.41278"
                              z3="-1.085037"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.639914"
                              y3="0.016473"
                              z3="-0.898897"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.140119"
                              y3="-0.120579"
                              z3="0.385472"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.257722"
                              y3="-0.803622"
                              z3="1.256932"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.011164"
                              y3="-1.11621"
                              z3="0.762342"/>
                        <atom elementType="Rh"
                              id="a6"
                              x3="0.450103"
                              y3="-0.190597"
                              z3="-0.319592"/>
                        <atom elementType="P"
                              id="a7"
                              x3="2.694449"
                              y3="-0.502805"
                              z3="0.244047"/>
                        <atom elementType="P"
                              id="a8"
                              x3="0.119913"
                              y3="1.860707"
                              z3="0.320526"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.785924"
                              y3="2.384742"
                              z3="1.46544"/>
                        <atom elementType="H"
                              id="a10"
                              x3="0.342065"
                              y3="2.98076"
                              z3="-0.533418"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.225862"
                              y3="2.135109"
                              z3="0.690162"/>
                        <atom elementType="H"
                              id="a12"
                              x3="3.729656"
                              y3="-0.277982"
                              z3="-0.712556"/>
                        <atom elementType="H"
                              id="a13"
                              x3="3.272408"
                              y3="0.310967"
                              z3="1.26132"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.239697"
                              y3="-1.729447"
                              z3="0.733668"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.135952"
                              y3="0.215898"
                              z3="0.68418"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-2.556739"
                              y3="-1.098489"
                              z3="2.267516"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.241507"
                              y3="0.379292"
                              z3="-1.736794"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.977294"
                              y3="-0.673307"
                              z3="-2.113735"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.357166"
                              y3="-1.751344"
                              z3="1.378724"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a16" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                     </bondArray>
                     <formula concise="C5H11P2Rh">
                        <atomArray count="5 11 2 1" elementType="C H P Rh"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">224.906522</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.2H3P.Rh/c1-3-5-4-2;;;/h1-5H;2*1H3;/rC5H11P2Rh/c6-8(7)4-2-1-3-5-8/h1-5H,6-7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,2,4,3;7;8;6/E:(1,2)(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3;;;/rA:19nC3C3C3C3C3RhP4P4HHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s6;s8;s8;s8;s7;s7;s7;s3;s4;s2;s1;s5;/rC:-1.3144,-.4128,-1.085;-2.6399,.0165,-.8989;-3.1401,-.1206,.3855;-2.2577,-.8036,1.2569;-1.0112,-1.1162,.7623;.4501,-.1906,-.3196;2.6944,-.5028,.244;.1199,1.8607,.3205;.7859,2.3847,1.4654;.3421,2.9808,-.5334;-1.2259,2.1351,.6902;3.7297,-.278,-.7126;3.2724,.311,1.2613;3.2397,-1.7294,.7337;-4.136,.2159,.6842;-2.5567,-1.0985,2.2675;-3.2415,.3793,-1.7368;-.9773,-.6733,-2.1137;-.3572,-1.7513,1.3787;/R:/0/N:3,2,4,1,5,7,8,6/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,7.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.312565"
                              y3="-0.40453"
                              z3="-1.077803"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.643211"
                              y3="0.008772"
                              z3="-0.902753"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.15399"
                              y3="-0.137723"
                              z3="0.375908"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.271236"
                              y3="-0.809624"
                              z3="1.253503"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.017903"
                              y3="-1.107729"
                              z3="0.768905"/>
                        <atom elementType="Rh"
                              id="a6"
                              x3="0.449724"
                              y3="-0.186006"
                              z3="-0.306136"/>
                        <atom elementType="P"
                              id="a7"
                              x3="2.696678"
                              y3="-0.504577"
                              z3="0.239357"/>
                        <atom elementType="P"
                              id="a8"
                              x3="0.129288"
                              y3="1.867053"
                              z3="0.331996"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.800162"
                              y3="2.391396"
                              z3="1.473665"/>
                        <atom elementType="H"
                              id="a10"
                              x3="0.353261"
                              y3="2.983504"
                              z3="-0.525589"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.213549"
                              y3="2.149223"
                              z3="0.705454"/>
                        <atom elementType="H"
                              id="a12"
                              x3="3.71728"
                              y3="-0.306823"
                              z3="-0.738033"/>
                        <atom elementType="H"
                              id="a13"
                              x3="3.298613"
                              y3="0.320924"
                              z3="1.232809"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.236393"
                              y3="-1.728067"
                              z3="0.741813"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.157038"
                              y3="0.184303"
                              z3="0.665404"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-2.573412"
                              y3="-1.10546"
                              z3="2.262576"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.2419"
                              y3="0.363946"
                              z3="-1.745661"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.963098"
                              y3="-0.651563"
                              z3="-2.105674"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.357162"
                              y3="-1.720232"
                              z3="1.400562"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a16" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                     </bondArray>
                     <formula concise="C5H11P2Rh">
                        <atomArray count="5 11 2 1" elementType="C H P Rh"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">224.906522</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.2H3P.Rh/c1-3-5-4-2;;;/h1-5H;2*1H3;/rC5H11P2Rh/c6-8(7)4-2-1-3-5-8/h1-5H,6-7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,2,4,3;7;8;6/E:(1,2)(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3;;;/rA:19nC3C3C3C3C3RhP4P4HHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s6;s8;s8;s8;s7;s7;s7;s3;s4;s2;s1;s5;/rC:-1.3126,-.4045,-1.0778;-2.6432,.0088,-.9028;-3.154,-.1377,.3759;-2.2712,-.8096,1.2535;-1.0179,-1.1077,.7689;.4497,-.186,-.3061;2.6967,-.5046,.2394;.1293,1.8671,.332;.8002,2.3914,1.4737;.3533,2.9835,-.5256;-1.2135,2.1492,.7055;3.7173,-.3068,-.738;3.2986,.3209,1.2328;3.2364,-1.7281,.7418;-4.157,.1843,.6654;-2.5734,-1.1055,2.2626;-3.2419,.3639,-1.7457;-.9631,-.6516,-2.1057;-.3572,-1.7202,1.4006;/R:/0/N:3,2,4,1,5,7,8,6/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,7.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.3103"
                              y3="-0.402343"
                              z3="-1.076109"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.642375"
                              y3="0.008101"
                              z3="-0.903577"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.15644"
                              y3="-0.142097"
                              z3="0.373045"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.274317"
                              y3="-0.812671"
                              z3="1.252613"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.018926"
                              y3="-1.107131"
                              z3="0.77164"/>
                        <atom elementType="Rh"
                              id="a6"
                              x3="0.448463"
                              y3="-0.183404"
                              z3="-0.301894"/>
                        <atom elementType="P"
                              id="a7"
                              x3="2.696218"
                              y3="-0.50488"
                              z3="0.239592"/>
                        <atom elementType="P"
                              id="a8"
                              x3="0.130603"
                              y3="1.870493"
                              z3="0.335284"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.805001"
                              y3="2.39688"
                              z3="1.473953"/>
                        <atom elementType="H"
                              id="a10"
                              x3="0.351636"
                              y3="2.985609"
                              z3="-0.524816"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.210897"
                              y3="2.1540"
                              z3="0.712605"/>
                        <atom elementType="H"
                              id="a12"
                              x3="3.710793"
                              y3="-0.319745"
                              z3="-0.746502"/>
                        <atom elementType="H"
                              id="a13"
                              x3="3.308265"
                              y3="0.326699"
                              z3="1.221765"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.234535"
                              y3="-1.726122"
                              z3="0.748984"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.16101"
                              y3="0.177303"
                              z3="0.660279"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-2.578579"
                              y3="-1.109683"
                              z3="2.260734"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.239203"
                              y3="0.364401"
                              z3="-1.747333"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.958583"
                              y3="-0.648766"
                              z3="-2.103509"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.358549"
                              y3="-1.719856"
                              z3="1.403547"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a16" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                     </bondArray>
                     <formula concise="C5H11P2Rh">
                        <atomArray count="5 11 2 1" elementType="C H P Rh"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">224.906522</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.2H3P.Rh/c1-3-5-4-2;;;/h1-5H;2*1H3;/rC5H11P2Rh/c6-8(7)4-2-1-3-5-8/h1-5H,6-7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,2,4,3;7;8;6/E:(1,2)(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3;;;/rA:19nC3C3C3C3C3RhP4P4HHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s6;s8;s8;s8;s7;s7;s7;s3;s4;s2;s1;s5;/rC:-1.3103,-.4023,-1.0761;-2.6424,.0081,-.9036;-3.1564,-.1421,.373;-2.2743,-.8127,1.2526;-1.0189,-1.1071,.7716;.4485,-.1834,-.3019;2.6962,-.5049,.2396;.1306,1.8705,.3353;.805,2.3969,1.474;.3516,2.9856,-.5248;-1.2109,2.154,.7126;3.7108,-.3197,-.7465;3.3083,.3267,1.2218;3.2345,-1.7261,.749;-4.161,.1773,.6603;-2.5786,-1.1097,2.2607;-3.2392,.3644,-1.7473;-.9586,-.6488,-2.1035;-.3585,-1.7199,1.4035;/R:/0/N:3,2,4,1,5,7,8,6/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,7.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.31037"
                              y3="-0.401868"
                              z3="-1.07598"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.642599"
                              y3="0.007922"
                              z3="-0.903652"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.156905"
                              y3="-0.142992"
                              z3="0.372814"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.274598"
                              y3="-0.813249"
                              z3="1.252321"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.018866"
                              y3="-1.106715"
                              z3="0.771572"/>
                        <atom elementType="Rh"
                              id="a6"
                              x3="0.448671"
                              y3="-0.182565"
                              z3="-0.301389"/>
                        <atom elementType="P"
                              id="a7"
                              x3="2.696218"
                              y3="-0.505078"
                              z3="0.239955"/>
                        <atom elementType="P"
                              id="a8"
                              x3="0.131003"
                              y3="1.871432"
                              z3="0.335644"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.806308"
                              y3="2.398676"
                              z3="1.473375"/>
                        <atom elementType="H"
                              id="a10"
                              x3="0.350882"
                              y3="2.986109"
                              z3="-0.525306"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.210197"
                              y3="2.154846"
                              z3="0.714101"/>
                        <atom elementType="H"
                              id="a12"
                              x3="3.710342"
                              y3="-0.322076"
                              z3="-0.747007"/>
                        <atom elementType="H"
                              id="a13"
                              x3="3.309771"
                              y3="0.326945"
                              z3="1.220806"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.233522"
                              y3="-1.72636"
                              z3="0.750282"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.161763"
                              y3="0.175631"
                              z3="0.65988"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-2.578933"
                              y3="-1.110851"
                              z3="2.260239"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.239468"
                              y3="0.364026"
                              z3="-1.747463"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.958241"
                              y3="-0.64769"
                              z3="-2.103375"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.358444"
                              y3="-1.719356"
                              z3="1.403484"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a16" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                     </bondArray>
                     <formula concise="C5H11P2Rh">
                        <atomArray count="5 11 2 1" elementType="C H P Rh"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">224.906522</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.2H3P.Rh/c1-3-5-4-2;;;/h1-5H;2*1H3;/rC5H11P2Rh/c6-8(7)4-2-1-3-5-8/h1-5H,6-7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,2,4,3;7;8;6/E:(1,2)(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3;;;/rA:19nC3C3C3C3C3RhP4P4HHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s6;s8;s8;s8;s7;s7;s7;s3;s4;s2;s1;s5;/rC:-1.3104,-.4019,-1.076;-2.6426,.0079,-.9037;-3.1569,-.143,.3728;-2.2746,-.8132,1.2523;-1.0189,-1.1067,.7716;.4487,-.1826,-.3014;2.6962,-.5051,.24;.131,1.8714,.3356;.8063,2.3987,1.4734;.3509,2.9861,-.5253;-1.2102,2.1548,.7141;3.7103,-.3221,-.747;3.3098,.3269,1.2208;3.2335,-1.7264,.7503;-4.1618,.1756,.6599;-2.5789,-1.1109,2.2602;-3.2395,.364,-1.7475;-.9582,-.6477,-2.1034;-.3584,-1.7194,1.4035;/R:/0/N:3,2,4,1,5,7,8,6/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,7.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-989.473722566049</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-989.474331138921</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-989.474360447921</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-989.474363321656</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-989.474363715835</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="19">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C Rh P P H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="19">0.027081 -0.080723 -0.035899 -0.085301 0.030540 -1.139160 0.567499 0.715985 -0.039437 -0.038433 -0.019964 -0.039900 -0.040027 -0.044566 0.026930 0.029738 0.033779 0.070278 0.061582</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C Rh P P H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="19">6.1139 5.9979 6.0487 6.0121 6.1492 17.3275 14.9163 14.8011 0.9819 0.9761 0.9511 0.9782 0.9808 0.9801 0.9875 0.9803 0.9733 0.9163 0.9276</array>
                     <array dataType="xsd:double" dictRef="o:za" size="19">6.0000 6.0000 6.0000 6.0000 6.0000 17.0000 15.0000 15.0000 1.0000 1.0000 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="19">-0.1139 0.0021 -0.0487 -0.0121 -0.1492 -0.3275 0.0837 0.1989 0.0181 0.0239 0.0489 0.0218 0.0192 0.0199 0.0125 0.0197 0.0267 0.0837 0.0724</array>
                     <array dataType="xsd:double" dictRef="o:va" size="19">3.8783 3.8261 3.9338 3.8531 3.8919 3.7982 3.6434 3.9424 0.9604 0.9550 0.9793 0.9629 0.9644 0.9587 0.9841 0.9835 0.9846 0.9788 0.9701</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="19">3.8783 3.8261 3.9338 3.8531 3.8919 3.7982 3.6434 3.9424 0.9604 0.9550 0.9793 0.9629 0.9644 0.9587 0.9841 0.9835 0.9846 0.9788 0.9701</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="19">-0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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="21">1.2910 0.5549 0.9158 0.8822 1.4659 0.9681 1.2735 0.1021 0.9856 1.5161 0.9698 0.7656 0.9065 0.6967 0.9708 0.9351 0.9443 0.9261 0.9239 0.9145 0.9203</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="21">0 1 0 4 0 5 0 17 1 2 1 16 2 3 2 5 2 14 3 4 3 15 4 5 4 18 5 6 5 7 6 11 6 12 6 13 7 8 7 9 7 10</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C Rh P P H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="19">-0.113870 0.002137 -0.048733 -0.012088 -0.149205 -0.327539 0.083650 0.198859 0.018129 0.023853 0.048947 0.021781 0.019180 0.019940 0.012516 0.019676 0.026685 0.083711 0.072371</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
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                  <array dataType="xsd:double" dictRef="cc:frequency" size="50">71.61 78.20 106.96 126.88 129.60 164.41 233.47 287.24 326.37 398.88 437.30 466.73 486.45 529.84 547.71 593.77 618.13 651.36 663.93 702.97 784.50 822.27 892.06 948.25 1021.26 1039.91 1044.76 1058.70 1097.96 1109.92 1112.87 1119.81 1123.72 1133.66 1187.62 1284.48 1368.61 1480.55 1544.29 2372.56 2388.96 2396.24 2410.97 2413.90 2429.40 2976.88 3097.42 3169.94 3181.34 3205.38</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="50">0.000408 0.000499 0.001480 0.000834 0.000197 0.000031 0.000156 0.006781 0.001278 0.004783 0.000165 0.000366 0.003407 0.000159 0.001149 0.000046 0.000475 0.000215 0.001611 0.003599 0.000297 0.000723 0.000525 0.000198 0.012126 0.000286 0.016300 0.000250 0.000461 0.000097 0.000896 0.001129 0.001001 0.000430 0.000731 0.000858 0.000764 0.000288 0.000478 0.003199 0.003093 0.002489 0.000246 0.003018 0.000225 0.000172 0.000019 0.000152 0.000122 0.000342</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double" dictRef="cc:occup" size="192">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</array>
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                            dictRef="cc:energy"
                            size="192"
                            units="nonsi:electronvolt">-2101.9631 -2101.5465 -278.9453 -278.8034 -278.1535 -277.9486 -277.8402 -181.0366 -180.6585 -130.4235 -130.4145 -130.3750 -130.0409 -130.0360 -129.9843 -88.3169 -54.4883 -54.2645 -53.6932 -22.5748 -19.4715 -18.7262 -18.4356 -18.1385 -15.2094 -13.8952 -13.7221 -11.7629 -11.4972 -11.2515 -11.1778 -11.1362 -10.6462 -10.3683 -10.2622 -10.1082 -9.4010 -9.0861 -7.7460 -6.9799 -6.6875 -6.1000 -5.2670 -5.1179 -1.7462 -0.5843 0.4179 0.8323 1.2478 1.3249 1.4919 1.7372 1.8697 1.9169 2.1875 2.8252 2.8721 3.7736 4.0331 4.3666 4.8219 5.0639 5.2547 5.4708 7.2652 8.1365 8.5396 8.8229 9.0749 9.1966 9.7116 9.8915 10.4081 10.4799 10.8644 11.1721 11.6178 11.9815 12.2730 12.9774 13.0713 13.1867 13.7168 14.0410 14.5022 15.0512 15.2314 15.7073 15.9941 16.3362 16.6845 16.9120 17.2886 17.6880 17.9653 18.2718 18.8088 18.8750 19.0130 19.2203 19.4220 19.7854 20.0087 20.0826 20.3564 21.1541 21.6023 21.8661 22.2378 22.5240 23.1869 23.5518 24.3751 24.8673 25.3003 25.9738 26.6640 26.8403 27.6089 27.6492 28.9477 29.5095 31.1627 32.1366 33.5654 33.9912 35.9506 36.8058 37.6395 37.8247 39.7456 40.5917 40.9749 41.1659 41.2470 43.5667 44.6909 45.4720 45.4886 45.7489 46.2661 46.3824 46.5326 46.9691 47.4947 47.9706 48.3726 48.4813 49.7585 49.9095 50.6720 51.6412 52.0417 52.2394 53.7659 54.7168 55.0208 56.0852 56.4047 56.8366 57.4378 58.3560 58.8330 58.8621 59.3384 59.3711 60.0251 60.2393 60.5259 60.8632 61.0879 61.4947 61.7188 62.6025 63.5591 64.5789 65.4257 66.4327 67.8191 68.5270 68.9323 70.5846 71.6769 74.4430 75.1977 75.9875 77.3912 79.0597 84.9280 86.3936 94.3915 1327.5299</array>
                  </list>
               </module>
               <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                             rows="50">-0.018216 -0.017770 0.009395 -0.000033 -0.000138 0.020262 -0.015506 -0.016987 -0.010805 -0.013852 -0.032797 0.005041 0.013387 -0.011891 0.026340 -0.002233 -0.000218 0.006648 -0.006184 -0.002793 0.011449 -0.078600 0.012030 -0.007363 0.027779 0.022460 0.012155 -0.041376 0.054340 0.013616 -0.000400 -0.013993 0.000567 0.021184 0.029643 0.006561 -0.045739 -0.025993 -0.010307 0.000212 -0.012954 -0.003506 -0.029647 -0.018362 -0.010684 -0.004715 0.007754 -0.001432 -0.005057 0.021412 -0.000252 0.014083 -0.008969 -0.007073 -0.019748 -0.025588 -0.030019 -0.000254 0.054451 0.014192 0.016496 0.003050 -0.008130 0.000124 -0.027372 0.001366 0.010547 0.017885 0.004091 0.012730 -0.004953 0.000441 -0.065205 0.091695 0.006390 -0.110786 -0.056652 -0.019409 0.002195 -0.005378 0.005193 0.004207 -0.009913 -0.006989 0.008896 -0.014952 0.014040 -0.002502 0.022315 -0.013431 -0.029343 0.011718 0.002966 -0.018573 0.003940 -0.013168 0.015197 0.022521 -0.006596 0.002488 0.007085 0.017300 0.001461 -0.017051 0.021219 0.017646 0.016772 -0.013083 0.017128 0.012214 0.016267 -0.018227 -0.001721 -0.007023 -0.019667 -0.007008 0.009995 0.045830 -0.034266 0.014748 -0.038423 0.027304 0.007466 -0.038053 -0.037703 0.013743 0.010602 -0.002887 0.002675 0.030269 0.027173 0.034141 0.010686 -0.010344 -0.002819 -0.003317 0.002421 0.013670 0.003099 0.003136 -0.001553 -0.005702 -0.005964 0.008778 -0.001838 0.001614 -0.011506 -0.018940 0.001810 0.002552</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.310452"
                        y3="-0.401846"
                        z3="-1.07603"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.6427"
                        y3="0.007912"
                        z3="-0.903456"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.156746"
                        y3="-0.143029"
                        z3="0.373088"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.27425"
                        y3="-0.813324"
                        z3="1.25243"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.018625"
                        y3="-1.106747"
                        z3="0.771425"/>
                  <atom elementType="Rh"
                        id="a6"
                        x3="0.448606"
                        y3="-0.182394"
                        z3="-0.301877"/>
                  <atom elementType="P"
                        id="a7"
                        x3="2.695982"
                        y3="-0.505122"
                        z3="0.240064"/>
                  <atom elementType="P"
                        id="a8"
                        x3="0.131055"
                        y3="1.871649"
                        z3="0.335089"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.806316"
                        y3="2.398807"
                        z3="1.472886"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.351063"
                        y3="2.986344"
                        z3="-0.525807"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.210144"
                        y3="2.155157"
                        z3="0.713478"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.710832"
                        y3="-0.320973"
                        z3="-0.745942"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.308741"
                        y3="0.3259"
                        z3="1.22226"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.233015"
                        y3="-1.726907"
                        z3="0.749477"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.161554"
                        y3="0.175574"
                        z3="0.660358"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.578409"
                        y3="-1.111001"
                        z3="2.260379"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.239725"
                        y3="0.364032"
                        z3="-1.747149"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.95859"
                        y3="-0.647779"
                        z3="-2.103498"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.35808"
                        y3="-1.719466"
                        z3="1.403129"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <formula concise="C5H11P2Rh">
                  <atomArray count="5 11 2 1" elementType="C H P Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.906522</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H5.2H3P.Rh/c1-3-5-4-2;;;/h1-5H;2*1H3;/rC5H11P2Rh/c6-8(7)4-2-1-3-5-8/h1-5H,6-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,2,4,3;7;8;6/E:(1,2)(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3;;;/rA:19nC3C3C3C3C3RhP4P4HHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s6;s8;s8;s8;s7;s7;s7;s3;s4;s2;s1;s5;/rC:-1.3105,-.4018,-1.076;-2.6427,.0079,-.9035;-3.1567,-.143,.3731;-2.2742,-.8133,1.2524;-1.0186,-1.1067,.7714;.4486,-.1824,-.3019;2.696,-.5051,.2401;.1311,1.8716,.3351;.8063,2.3988,1.4729;.3511,2.9863,-.5258;-1.2101,2.1552,.7135;3.7108,-.321,-.7459;3.3087,.3259,1.2223;3.233,-1.7269,.7495;-4.1616,.1756,.6604;-2.5784,-1.111,2.2604;-3.2397,.364,-1.7471;-.9586,-.6478,-2.1035;-.3581,-1.7195,1.4031;/R:/0/N:3,2,4,1,5,7,8,6/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,7.4</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">-989.45121864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">634.60131527</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-1624.05253392</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-2665.19499441</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1041.14246049</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1904.76057327</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">915.30935462</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.08100197</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">43.999998304707</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">43.999998304707</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">87.999996609414</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-63.882551044980</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-3.226013652404</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-67.108564697384</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022503922</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">236.00</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-989.32851538</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-989.32757117</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">0.01444757</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01439123</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02008735</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.04892614</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-989.32757117</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.04892614</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-989.37649731</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.09722525</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022656693</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022598697</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022588640</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022584435</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="192">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="192"
                            units="nonsi:electronvolt">-2101.9478 -2101.5220 -278.8741 -278.7124 -278.1087 -277.8797 -277.7661 -181.0255 -180.6412 -130.4121 -130.4028 -130.3643 -130.0232 -130.0181 -129.9667 -88.3797 -54.5482 -54.3225 -53.7803 -22.6749 -19.5474 -18.7481 -18.4516 -18.1756 -15.2704 -13.9038 -13.7757 -11.7886 -11.5233 -11.3111 -11.2196 -11.1516 -10.6875 -10.4094 -10.2962 -10.1186 -9.4891 -9.1217 -7.8096 -7.0259 -6.7356 -6.1153 -5.3357 -5.1079 -1.6380 -0.5632 0.4247 0.8486 1.2742 1.3227 1.4960 1.7647 1.8742 1.9998 2.1823 2.8557 2.9757 3.7860 4.0449 4.3987 4.8476 5.1077 5.2873 5.5430 7.3286 8.1175 8.5689 8.9042 9.1423 9.1857 9.7310 9.9606 10.3779 10.5207 10.8170 11.2674 11.7483 12.0731 12.3223 12.9752 13.0607 13.1766 13.7389 14.1224 14.6750 15.1094 15.2679 15.7213 15.9930 16.3732 16.7457 16.9142 17.2715 17.7046 18.0436 18.3249 18.8805 18.9314 19.1243 19.2779 19.3921 19.8156 20.0671 20.1281 20.4071 21.2505 21.6132 21.9531 22.3935 22.5818 23.3387 23.7148 24.4365 25.0781 25.3858 26.0775 26.7982 27.0721 27.6430 27.7506 29.1351 29.6405 30.9727 32.5091 33.7341 34.0558 35.9847 36.8356 37.6160 37.7980 39.7033 40.6334 40.9505 41.1904 41.2921 43.6217 44.6054 45.5609 45.5777 45.7987 46.3860 46.4750 46.5609 47.1134 47.3867 48.0610 48.5209 48.6409 49.9176 50.0769 50.7505 51.8556 52.1044 52.2979 53.7432 54.7845 55.0917 56.0396 56.5056 56.9451 57.4656 58.4167 58.8003 58.8573 59.3475 59.4073 60.0306 60.3120 60.6121 60.9158 61.1924 61.5778 61.7855 62.7228 63.6661 64.9728 65.6240 66.9544 67.7162 68.8409 69.3284 70.9286 72.1333 74.6999 75.5396 76.3144 77.7111 79.2502 85.3398 86.7860 95.0147 1327.4510</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="19">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C Rh P P H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="19">-0.106651 0.004844 -0.040070 -0.012714 -0.142596 -0.333686 0.082998 0.196170 0.018055 0.023935 0.048701 0.022743 0.018636 0.020189 0.009829 0.016791 0.023446 0.080761 0.068619</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="19">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C Rh P P H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="19">0.027480 -0.081228 -0.030856 -0.085618 0.030988 -1.139422 0.566569 0.714655 -0.039640 -0.038572 -0.020151 -0.038582 -0.040992 -0.045012 0.026708 0.029268 0.033277 0.070373 0.060755</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C Rh P P H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="19">6.1067 5.9952 6.0401 6.0127 6.1426 17.3337 14.9170 14.8038 0.9819 0.9761 0.9513 0.9773 0.9814 0.9798 0.9902 0.9832 0.9766 0.9192 0.9314</array>
                     <array dataType="xsd:double" dictRef="o:za" size="19">6.0000 6.0000 6.0000 6.0000 6.0000 17.0000 15.0000 15.0000 1.0000 1.0000 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="19">-0.1067 0.0048 -0.0401 -0.0127 -0.1426 -0.3337 0.0830 0.1962 0.0181 0.0239 0.0487 0.0227 0.0186 0.0202 0.0098 0.0168 0.0234 0.0808 0.0686</array>
                     <array dataType="xsd:double" dictRef="o:va" size="19">3.8889 3.8267 3.9345 3.8584 3.8982 3.8727 3.6371 3.9466 0.9600 0.9546 0.9781 0.9639 0.9642 0.9581 0.9837 0.9831 0.9843 0.9797 0.9697</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="19">3.8889 3.8267 3.9345 3.8584 3.8982 3.8727 3.6371 3.9466 0.9600 0.9546 0.9781 0.9639 0.9642 0.9581 0.9837 0.9831 0.9843 0.9797 0.9697</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="19">-0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -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="21">1.3020 0.5081 0.9615 0.8784 1.4635 0.9671 1.2803 0.1015 0.9865 1.5200 0.9695 0.8139 0.9048 0.6885 0.9676 0.9378 0.9435 0.9256 0.9244 0.9149 0.9219</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="21">0 1 0 4 0 5 0 17 1 2 1 16 2 3 2 5 2 14 3 4 3 15 4 5 4 18 5 6 5 7 6 11 6 12 6 13 7 8 7 9 7 10</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022584697</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-989.474363813566</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-30.88598 31.90547 1.01949 12.60966 -11.73170 0.87796 21.10536 -20.82976 0.27560</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.37336</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.49082</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">236.00</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-989.47436381</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.13446899</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.00855775</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">-989.32850454</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01139029</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.13446899</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.14585928</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-989.32850454</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-989.32756033</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">0.01502446</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01437923</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02008735</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.04949104</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
