<?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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">7s4p1d 4s1p 7s4p1d 7s6p5d1f 10s7p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">3s2p1d 2s1p 3s2p1d 5s3p2d1f 4s3p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">C C C C C C C C C C C C C H H H H H H H N Ru C H H C H H P P C H H H C H H H C H H H C H H H C O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="50">1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 4 1 2 2 1 2 2 5 5 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 6 2 2</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</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">21</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</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="-3.879764"
                        y3="0.783862"
                        z3="-0.700441"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.555606"
                        y3="0.410992"
                        z3="-0.911419"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.528079"
                        y3="1.24494"
                        z3="-0.411865"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.861091"
                        y3="2.298652"
                        z3="0.474097"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.205771"
                        y3="2.639677"
                        z3="0.689163"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.208186"
                        y3="1.917409"
                        z3="0.059602"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.744089"
                        y3="2.769276"
                        z3="1.244143"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.512297"
                        y3="2.867362"
                        z3="0.58352"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.750638"
                        y3="1.816806"
                        z3="-0.343702"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.066686"
                        y3="1.590934"
                        z3="-0.837403"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.062227"
                        y3="2.490454"
                        z3="-0.503541"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81054"
                        y3="3.57783"
                        z3="0.361292"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.564964"
                        y3="3.738933"
                        z3="0.932859"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.678405"
                        y3="0.157239"
                        z3="-1.107775"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.451915"
                        y3="3.460001"
                        z3="1.368176"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.255897"
                        y3="2.191549"
                        z3="0.200088"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.933117"
                        y3="3.393658"
                        z3="2.123094"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.073279"
                        y3="2.336578"
                        z3="-0.891464"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.619977"
                        y3="4.269339"
                        z3="0.604858"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.382043"
                        y3="4.537477"
                        z3="1.656119"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-0.217075"
                        y3="0.884708"
                        z3="-0.579545"/>
                  <atom elementType="Ru"
                        id="a22"
                        x3="0.402364"
                        y3="-0.683218"
                        z3="0.959108"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.161416"
                        y3="-0.933186"
                        z3="-1.427463"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.356083"
                        y3="-0.86398"
                        z3="-2.175938"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.014948"
                        y3="-1.483265"
                        z3="-1.853266"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.328378"
                        y3="0.298905"
                        z3="-1.541323"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.572313"
                        y3="0.1167"
                        z3="-2.321005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.330798"
                        y3="0.269783"
                        z3="-1.995741"/>
                  <atom elementType="P"
                        id="a29"
                        x3="-1.437717"
                        y3="-1.878292"
                        z3="0.015568"/>
                  <atom elementType="P"
                        id="a30"
                        x3="2.155087"
                        y3="-1.129772"
                        z3="-0.348359"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.782915"
                        y3="-1.202592"
                        z3="0.4766"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.773708"
                        y3="-2.007228"
                        z3="1.226104"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.596226"
                        y3="-1.377076"
                        z3="-0.244144"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.940716"
                        y3="-0.2493"
                        z3="1.000317"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.221471"
                        y3="-2.569061"
                        z3="-1.482975"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.149621"
                        y3="-2.569691"
                        z3="-2.075709"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.162199"
                        y3="-3.498116"
                        z3="-0.898138"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.360665"
                        y3="-2.52856"
                        z3="-2.165152"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-2.886105"
                        y3="-2.074685"
                        z3="1.122661"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.74505"
                        y3="-2.533746"
                        z3="0.607834"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.593364"
                        y3="-2.700302"
                        z3="1.978779"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.17246"
                        y3="-1.084169"
                        z3="1.503029"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-1.257454"
                        y3="-3.575802"
                        z3="-0.658149"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.871077"
                        y3="-4.234225"
                        z3="0.133762"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.218434"
                        y3="-3.971607"
                        z3="-1.021437"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.532982"
                        y3="-3.574459"
                        z3="-1.483592"/>
                  <atom elementType="C"
                        id="a47"
                        x3="0.858564"
                        y3="-1.928826"
                        z3="2.194605"/>
                  <atom elementType="O"
                        id="a48"
                        x3="1.142281"
                        y3="-2.734663"
                        z3="2.979798"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.340846"
                        y3="1.002456"
                        z3="1.856385"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.486976"
                        y3="0.3203"
                        z3="1.627985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
               </bondArray>
               <formula concise="C20H25NOP2Ru">
                  <atomArray count="20 25 1 1 2 1" elementType="C H N O P Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">433.2376219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H23NP2.CO.Ru.2H/c1-21(2)12-16-9-5-7-14-11-15-8-6-10-17(13-22(3)4)19(15)20-18(14)16;1-2;;;/h5-11H,12-13H2,1-4H3;;;;/q-1;;+1;;/rC20H24NOP2Ru.H/c1-23(2)12-17-9-5-7-15-11-16-8-6-10-18-13-24(3,4)25(23,14-22)21(19(15)17)20(16)18;/h5-11,25H,12-13H2,1-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,8,4,10,2,9,3,21,30,29;47,48;22;49;50/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22);;;;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1;1.1,2.1;;;/rA:50nC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHNRuCHHCHHP4P4CHHHCHHHCHHHCHHHC2O1H0H/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s11;s8s12;s1;s5;s6;s7;s11;s12;s13;s3s9;s21;s2;s23;s23;s10;s26;s26;s22s23;s22s26;s30;s31;s31;s31;s30;s35;s35;s35;s29;s39;s39;s39;s29;s43;s43;s43;s22;s47;;s22;/rC:-3.8798,.7839,-.7004;-2.5556,.411,-.9114;-1.5281,1.2449,-.4119;-1.8611,2.2987,.4741;-3.2058,2.6397,.6892;-4.2082,1.9174,.0596;-.7441,2.7693,1.2441;.5123,2.8674,.5835;.7506,1.8168,-.3437;2.0667,1.5909,-.8374;3.0622,2.4905,-.5035;2.8105,3.5778,.3613;1.565,3.7389,.9329;-4.6784,.1572,-1.1078;-3.4519,3.46,1.3682;-5.2559,2.1915,.2001;-.9331,3.3937,2.1231;4.0733,2.3366,-.8915;3.62,4.2693,.6049;1.382,4.5375,1.6561;-.2171,.8847,-.5795;.4024,-.6832,.9591;-2.1614,-.9332,-1.4275;-1.3561,-.864,-2.1759;-3.0149,-1.4833,-1.8533;2.3284,.2989,-1.5413;1.5723,.1167,-2.321;3.3308,.2698,-1.9957;-1.4377,-1.8783,.0156;2.1551,-1.1298,-.3484;3.7829,-1.2026,.4766;3.7737,-2.0072,1.2261;4.5962,-1.3771,-.2441;3.9407,-.2493,1.0003;2.2215,-2.5691,-1.483;3.1496,-2.5697,-2.0757;2.1622,-3.4981,-.8981;1.3607,-2.5286,-2.1652;-2.8861,-2.0747,1.1227;-3.745,-2.5337,.6078;-2.5934,-2.7003,1.9788;-3.1725,-1.0842,1.503;-1.2575,-3.5758,-.6581;-.8711,-4.2342,.1338;-2.2184,-3.9716,-1.0214;-.533,-3.5745,-1.4836;.8586,-1.9288,2.1946;1.1423,-2.7347,2.9798;-.3408,1.0025,1.8564;1.487,.3203,1.628;/R:/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,47,8,4,10,2,9,3,21,48,30,29,22;49/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(23,24);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.4,24.4,25.5;</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">1544</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-10_nebtsh_freq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">206</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2944.1052956173 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.125e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.046 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">0.024 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.072 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="150">0.00 0.00 0.00 0.00 0.00 0.00 -684.02 38.44 61.85 72.43 76.77 90.94 96.21 115.42 123.11 146.70 171.55 179.44 185.54 189.78 200.24 205.54 213.68 219.55 221.15 234.45 245.61 257.44 274.03 281.75 306.34 322.27 337.56 350.67 359.54 387.49 399.90 437.33 448.09 537.93 538.61 544.93 553.45 558.09 569.95 581.77 588.29 594.05 609.61 661.84 672.71 683.68 696.87 719.75 722.06 726.93 742.73 744.37 748.79 765.88 782.44 782.59 789.64 796.86 811.57 814.65 823.90 846.66 847.88 854.81 869.03 879.63 883.01 910.41 918.67 926.25 929.29 932.36 944.29 950.11 956.19 988.47 993.85 1047.84 1065.85 1088.84 1108.36 1131.95 1138.76 1172.48 1177.35 1194.34 1198.49 1209.90 1281.30 1282.38 1284.89 1289.10 1296.00 1300.93 1303.10 1327.19 1384.54 1390.12 1405.03 1412.16 1420.01 1422.79 1424.52 1426.33 1430.17 1432.09 1436.56 1440.39 1442.89 1447.03 1470.51 1501.14 1525.32 1586.46 1626.09 1649.99 1676.32 1684.63 1786.16 2056.56 3053.29 3056.12 3059.76 3060.25 3068.90 3073.46 3143.83 3147.78 3165.40 3166.73 3168.36 3174.61 3184.28 3185.39 3187.58 3188.69 3194.53 3194.72 3200.40 3204.94 3206.58 3225.46 3225.84 3288.39</array>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
               </bondArray>
               <formula concise="C20H25NOP2Ru">
                  <atomArray count="20 25 1 1 2 1" elementType="C H N O P Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">433.2376219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H23NP2.CO.Ru.2H/c1-21(2)12-16-9-5-7-14-11-15-8-6-10-17(13-22(3)4)19(15)20-18(14)16;1-2;;;/h5-11H,12-13H2,1-4H3;;;;/q-1;;+1;;/rC20H24NOP2Ru.H/c1-23(2)12-17-9-5-7-15-11-16-8-6-10-18-13-24(3,4)25(23,14-22)21(19(15)17)20(16)18;/h5-11,25H,12-13H2,1-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,8,4,10,2,9,3,21,30,29;47,48;22;49;50/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22);;;;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1;1.1,2.1;;;/rA:50nC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHNRuCHHCHHP4P4CHHHCHHHCHHHCHHHC2O1H0H/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s11;s8s12;s1;s5;s6;s7;s11;s12;s13;s3s9;s21;s2;s23;s23;s10;s26;s26;s22s23;s22s26;s30;s31;s31;s31;s30;s35;s35;s35;s29;s39;s39;s39;s29;s43;s43;s43;s22;s47;;s22;/rC:-3.8798,.7839,-.7004;-2.5556,.411,-.9114;-1.5281,1.2449,-.4119;-1.8611,2.2987,.4741;-3.2058,2.6397,.6892;-4.2082,1.9174,.0596;-.7441,2.7693,1.2441;.5123,2.8674,.5835;.7506,1.8168,-.3437;2.0667,1.5909,-.8374;3.0622,2.4905,-.5035;2.8105,3.5778,.3613;1.565,3.7389,.9329;-4.6784,.1572,-1.1078;-3.4519,3.46,1.3682;-5.2559,2.1915,.2001;-.9331,3.3937,2.1231;4.0733,2.3366,-.8915;3.62,4.2693,.6049;1.382,4.5375,1.6561;-.2171,.8847,-.5795;.4024,-.6832,.9591;-2.1614,-.9332,-1.4275;-1.3561,-.864,-2.1759;-3.0149,-1.4833,-1.8533;2.3284,.2989,-1.5413;1.5723,.1167,-2.321;3.3308,.2698,-1.9957;-1.4377,-1.8783,.0156;2.1551,-1.1298,-.3484;3.7829,-1.2026,.4766;3.7737,-2.0072,1.2261;4.5962,-1.3771,-.2441;3.9407,-.2493,1.0003;2.2215,-2.5691,-1.483;3.1496,-2.5697,-2.0757;2.1622,-3.4981,-.8981;1.3607,-2.5286,-2.1652;-2.8861,-2.0747,1.1227;-3.745,-2.5337,.6078;-2.5934,-2.7003,1.9788;-3.1725,-1.0842,1.503;-1.2575,-3.5758,-.6581;-.8711,-4.2342,.1338;-2.2184,-3.9716,-1.0214;-.533,-3.5745,-1.4836;.8586,-1.9288,2.1946;1.1423,-2.7347,2.9798;-.3408,1.0025,1.8564;1.487,.3203,1.628;/R:/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,47,8,4,10,2,9,3,21,48,30,29,22;49/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(23,24);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.4,24.4,25.5;</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">-1682.64423762</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2944.10529562</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4626.74953324</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8197.81781343</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3571.06828019</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3292.71578833</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1610.07155071</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.04507420</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">102.999953521417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">102.999953521417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">205.999907042834</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-135.877407517211</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.235754801993</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-143.113162319204</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="500">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="500">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="500"
                            units="nonsi:electronvolt">-2101.9559 -2101.3964 -523.5641 -391.4930 -280.6068 -279.4215 -279.3935 -279.2651 -278.9485 -278.9267 -278.8542 -278.8071 -278.7443 -278.6866 -278.6764 -278.6162 -278.5901 -278.5540 -278.5410 -278.5398 -278.5388 -278.4898 -278.4624 -278.3905 -180.9338 -180.4436 -130.3310 -130.3211 -130.2728 -129.8363 -129.8259 -129.7659 -82.5325 -51.0505 -50.6987 -50.4355 -29.9512 -26.2251 -23.9354 -23.2268 -22.6122 -22.0781 -21.5833 -21.0187 -20.6486 -20.4975 -19.6093 -19.3976 -19.1149 -18.9892 -18.1993 -17.3927 -16.3755 -16.1465 -15.6042 -15.3582 -15.2153 -14.7536 -14.6305 -13.9450 -13.1773 -13.0742 -13.0591 -12.9132 -12.6703 -12.5540 -12.4808 -12.2828 -12.2156 -12.1370 -11.9513 -11.8545 -11.7577 -11.7091 -11.6957 -11.5996 -11.4411 -11.4225 -11.3001 -11.0619 -11.0440 -10.6854 -10.5334 -10.2273 -10.0973 -9.9896 -9.9401 -9.7439 -9.5552 -9.4598 -9.3348 -9.1982 -8.9561 -8.4439 -7.8214 -7.3133 -7.0315 -6.8531 -6.6702 -6.5578 -6.1539 -5.8363 -5.0279 -2.3260 -0.2686 -0.0741 0.0642 0.7068 0.9820 1.0977 1.2032 1.4846 1.7105 1.7845 1.8463 1.9856 2.1104 2.2434 2.3149 2.3980 2.4467 2.6592 2.8732 3.0188 3.0671 3.1582 3.3593 3.5003 3.6775 3.8607 3.9433 3.9655 4.0124 4.0892 4.1233 4.2268 4.4459 4.5168 4.6942 4.7433 5.0449 5.1713 5.4836 5.6148 5.7073 5.8732 6.4270 6.4893 6.6001 7.3659 7.4140 7.5573 7.6873 8.0762 8.2749 8.6245 8.7424 8.9617 9.0346 9.1880 9.6222 9.7402 9.8298 10.0551 10.1585 10.2805 10.3844 10.5572 10.9265 10.9863 11.1342 11.2933 11.5894 11.9397 12.2557 12.2712 12.4093 12.5209 12.6960 12.7686 13.1939 13.2740 13.4406 13.5931 13.6599 13.8386 13.8915 14.1427 14.3112 14.3595 14.6193 14.7441 14.7639 15.1606 15.1791 15.3059 15.5112 15.7369 15.9564 15.9915 16.0990 16.1659 16.3730 16.5127 16.6396 16.8706 17.0180 17.2365 17.3133 17.3439 17.4570 17.6307 17.7118 17.8872 17.9935 18.0273 18.1183 18.2539 18.3136 18.4419 18.5020 18.6419 18.7269 18.8418 18.9421 19.0497 19.1233 19.2543 19.3895 19.3945 19.5547 19.6362 19.7585 19.8865 19.9748 20.0907 20.1964 20.3155 20.5272 20.5995 20.7038 20.8100 20.9018 20.9856 21.1708 21.2163 21.3260 21.5403 21.8221 21.9981 22.0920 22.3078 22.4590 22.5755 22.6241 22.7817 23.1503 23.3060 23.4038 23.6896 23.7664 24.3325 24.4408 24.7225 24.9700 25.2365 25.5155 25.6515 25.7620 25.8530 26.1474 26.6069 26.6656 26.8431 26.9195 27.4581 27.6831 27.8985 28.1947 28.7735 28.9422 29.4069 29.4903 29.5902 29.7762 30.1134 30.2329 30.5281 30.7173 31.2073 31.4850 31.6191 32.0409 32.4451 32.8812 33.1976 33.5021 33.6736 33.9496 34.0874 34.2763 34.8308 34.9166 35.2427 35.5311 36.0236 36.1544 36.7890 37.5040 37.6150 37.7990 38.3075 38.5570 38.8541 39.3745 39.6141 39.9699 40.3651 40.6141 40.7737 41.1771 41.3491 41.4038 41.6038 41.6752 42.0879 42.2007 42.5766 42.8112 43.1177 44.1495 44.2970 44.5528 44.8931 45.2988 45.6166 46.1571 46.2287 46.3961 46.6319 46.7258 46.7979 46.9493 47.1547 47.3115 47.3421 47.4983 47.5592 47.7296 47.8311 48.0757 48.1843 48.4158 48.4855 48.6208 48.7189 48.8492 49.0199 49.0743 49.1404 49.3023 49.4585 49.6474 49.8380 50.0512 50.2218 50.2779 50.4052 50.6964 50.8245 51.2718 51.5116 51.8406 51.9778 52.1003 52.2496 52.4871 52.5537 52.9333 53.0568 53.1653 53.2180 53.5745 53.6216 53.8975 53.9172 54.1355 54.2083 54.2984 54.4961 54.6094 54.7019 54.8138 54.9919 55.2585 55.7116 55.7182 55.8228 56.0747 56.3091 56.5633 57.0430 57.2072 57.6380 57.8322 57.9926 58.2597 58.4892 58.5575 58.8511 59.0612 59.2759 59.6469 59.9055 60.0754 60.3902 60.5510 60.6270 60.8775 61.0586 61.3926 61.4840 61.5091 62.3329 62.8153 63.1972 63.2779 63.9375 64.3560 64.4839 65.5493 65.8928 66.1758 66.3425 66.3718 66.5792 66.6596 66.7669 66.9831 67.0524 67.0901 67.3444 67.4627 68.2030 68.8774 69.0738 69.3839 69.8714 70.4711 71.0347 71.2299 71.3462 71.6207 72.0793 72.4973 72.6235 72.6592 72.7364 72.9654 73.5098 73.5891 74.1053 74.3149 74.3841 75.0615 75.4629 75.4860 75.9457 76.9679 77.7210 77.8110 78.1449 79.2715 79.5760 79.7101 79.9569 80.0683 80.1463 80.2544 80.3464 80.6491 80.7764 81.1769 81.3939 81.8214 82.1683 82.7153 83.3176 83.8909 85.3197 86.0075 87.8888 88.0197 88.4369 90.3987 94.0562 98.5936 99.1786 102.5123 1249.5439</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="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">C C C C C C C C C C C C C H H H H H H H N Ru C H H C H H P P C H H H C H H H C H H H C H H H C O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="50">-0.033324 -0.127717 0.146814 0.033202 -0.022506 -0.024824 -0.068858 0.050132 0.134618 -0.073065 -0.040683 -0.020697 -0.011072 0.001370 0.003869 0.013857 0.025604 0.000749 0.015294 0.004933 -0.327899 -0.517873 -0.011583 0.069344 0.042223 -0.026381 0.071408 0.046409 0.066882 0.144744 -0.157781 0.099006 0.059193 0.107024 -0.170808 0.064476 0.090910 0.078600 -0.171803 0.057144 0.089046 0.115720 -0.169866 0.091417 0.064084 0.064962 0.216922 -0.120811 0.002632 0.024962</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="50">C C C C C C C C C C C C C H H H H H H H N Ru C H H C H H P P C H H H C H H H C H H H C H H H C O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="50">-0.031991 -0.062794 0.034128 -0.051330 -0.027266 -0.053450 0.053483 -0.044861 0.050740 -0.051026 -0.029390 -0.045781 -0.019015 0.029531 0.032257 0.032120 0.038729 0.030010 0.033069 0.033552 -0.071129 -1.346120 -0.147466 0.042962 0.029852 -0.143073 0.047212 0.033584 0.835321 0.922427 -0.198556 0.050135 0.030653 0.054022 -0.208309 0.035067 0.045584 0.037704 -0.203681 0.029144 0.046101 0.052569 -0.209926 0.046482 0.032584 0.035409 0.189368 -0.048770 0.018806 0.011328</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">C C C C C C C C C C C C C H H H H H H H N Ru C H H C H H P P C H H H C H H H C H H H C H H H C O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="50">6.0333 6.1277 5.8532 5.9668 6.0225 6.0248 6.0689 5.9499 5.8654 6.0731 6.0407 6.0207 6.0111 0.9986 0.9961 0.9861 0.9744 0.9993 0.9847 0.9951 7.3279 16.5179 6.0116 0.9307 0.9578 6.0264 0.9286 0.9536 14.9331 14.8553 6.1578 0.9010 0.9408 0.8930 6.1708 0.9355 0.9091 0.9214 6.1718 0.9429 0.9110 0.8843 6.1699 0.9086 0.9359 0.9350 5.7831 8.1208 0.9974 0.9750</array>
                     <array dataType="xsd:double" dictRef="o:za" size="50">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 16.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 15.0000 15.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="50">-0.0333 -0.1277 0.1468 0.0332 -0.0225 -0.0248 -0.0689 0.0501 0.1346 -0.0731 -0.0407 -0.0207 -0.0111 0.0014 0.0039 0.0139 0.0256 0.0007 0.0153 0.0049 -0.3279 -0.5179 -0.0116 0.0693 0.0422 -0.0264 0.0714 0.0464 0.0669 0.1447 -0.1578 0.0990 0.0592 0.1070 -0.1708 0.0645 0.0909 0.0786 -0.1718 0.0571 0.0890 0.1157 -0.1699 0.0914 0.0641 0.0650 0.2169 -0.1208 0.0026 0.0250</array>
                     <array dataType="xsd:double" dictRef="o:va" size="50">3.8784 3.9849 3.9707 3.8034 3.8271 3.8202 3.9038 3.8159 3.9877 3.9637 3.8805 3.8148 3.8267 0.9903 0.9897 0.9818 0.9957 0.9899 0.9817 0.9898 3.1512 5.3129 3.8491 0.9952 0.9917 3.8376 0.9989 0.9922 3.9487 4.3170 3.8762 0.9835 0.9881 0.9944 3.8788 0.9890 0.9879 0.9976 3.8812 0.9887 0.9847 0.9916 3.8964 0.9846 0.9891 1.0051 3.8702 2.4856 0.9869 0.9972</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="50">3.8784 3.9849 3.9707 3.8034 3.8271 3.8202 3.9038 3.8159 3.9877 3.9637 3.8805 3.8148 3.8267 0.9903 0.9897 0.9818 0.9957 0.9899 0.9817 0.9898 3.1512 5.3129 3.8491 0.9952 0.9917 3.8376 0.9989 0.9922 3.9487 4.3170 3.8762 0.9835 0.9881 0.9944 3.8788 0.9890 0.9879 0.9976 3.8812 0.9887 0.9847 0.9916 3.8964 0.9846 0.9891 1.0051 3.8702 2.4856 0.9869 0.9972</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="50">0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 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="57">1.4452 1.3213 0.9828 1.3221 1.0696 1.2530 1.2341 1.3147 1.1338 1.4147 0.9888 0.9835 1.1967 0.9513 0.1357 0.3567 1.2403 1.2742 1.2856 1.2386 1.4945 1.0582 1.2681 0.9826 1.4594 0.9826 0.9891 0.4690 0.6142 0.9587 1.4452 0.2179 0.4946 0.7569 0.9129 0.9156 0.9724 0.9167 0.9123 0.9668 1.0141 1.0258 1.0071 1.0003 0.9574 0.9472 0.9482 0.9421 0.9601 0.9556 0.9459 0.9593 0.9484 0.9594 0.9474 0.9595 2.2079</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="57">0 1 0 5 0 13 1 2 1 22 2 3 2 20 3 4 3 6 4 5 4 14 5 15 6 7 6 16 6 21 6 48 7 8 7 12 8 9 8 20 9 10 9 25 10 11 10 17 11 12 11 18 12 19 20 21 21 28 21 29 21 46 21 47 21 48 21 49 22 23 22 24 22 28 25 26 25 27 25 29 28 38 28 42 29 30 29 34 30 31 30 32 30 33 34 35 34 36 34 37 38 39 38 40 38 41 42 43 42 44 42 45 46 47</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.087360949</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1682.731598573381</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-22.00955 22.16543 0.15589 36.25162 -37.10745 -0.85583 -53.40193 52.02991 -1.37202</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.62456</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.12930</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">458.44</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1682.73159857</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.40152196</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02209035</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">-1682.30515372</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02492289</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.40152196</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.42644486</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1682.30515372</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1682.30420951</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">0.03785925</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01670354</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02102775</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07559054</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1682.30420951</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07559054</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1682.37980005</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.35179852</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
