<?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 7s4p1d 10s7p1d 4s1p 7s4p1d 7s6p5d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">3s2p1d 3s2p1d 4s3p1d 2s1p 3s2p1d 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C N C C C C C P H H H C C H H H C C H H H H H H H H H H H H C O Ru H O H H N</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="39">1 1 2 1 1 1 1 1 3 4 4 4 1 1 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 4 4 1 5 6 4 5 4 4 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">33</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</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">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">33</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="-2.207897"
                        y3="1.30922"
                        z3="-0.81185"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.284728"
                        y3="-0.141323"
                        z3="-0.439298"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.09434"
                        y3="-0.680686"
                        z3="-0.160984"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.959927"
                        y3="-1.961747"
                        z3="0.224496"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.083314"
                        y3="-2.790305"
                        z3="0.265117"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.329704"
                        y3="-2.255024"
                        z3="-0.047811"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.444795"
                        y3="-0.907284"
                        z3="-0.389963"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.404695"
                        y3="-2.321352"
                        z3="0.696072"/>
                  <atom elementType="P"
                        id="a9"
                        x3="1.677199"
                        y3="-1.310288"
                        z3="-0.196569"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-4.414874"
                        y3="-0.457724"
                        z3="-0.608131"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.978919"
                        y3="-3.83165"
                        z3="0.573495"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.220914"
                        y3="-2.885182"
                        z3="-0.000384"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.90232"
                        y3="3.310272"
                        z3="-0.615552"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.636598"
                        y3="2.169112"
                        z3="1.369282"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.585146"
                        y3="-3.397505"
                        z3="0.819088"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.195148"
                        y3="1.799513"
                        z3="-0.710643"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.896485"
                        y3="1.371004"
                        z3="-1.867592"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.023494"
                        y3="-2.14036"
                        z3="-1.788393"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.196489"
                        y3="-1.597396"
                        z3="0.772088"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.78681"
                        y3="-1.560606"
                        z3="-2.328585"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.373896"
                        y3="-3.175145"
                        z3="-1.651892"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.105725"
                        y3="-2.131466"
                        z3="-2.392815"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.022323"
                        y3="-1.03697"
                        z3="0.309863"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.028227"
                        y3="-1.201836"
                        z3="1.782993"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.462499"
                        y3="-2.664006"
                        z3="0.824197"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.603657"
                        y3="2.706775"
                        z3="1.403649"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.696142"
                        y3="1.187635"
                        z3="1.856283"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.879552"
                        y3="2.736243"
                        z3="1.923534"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.809008"
                        y3="3.946435"
                        z3="-0.636818"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.127519"
                        y3="3.817777"
                        z3="-0.027509"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.524583"
                        y3="3.167514"
                        z3="-1.635975"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.007636"
                        y3="1.720203"
                        z3="-0.115697"/>
                  <atom elementType="O"
                        id="a33"
                        x3="2.938037"
                        y3="2.413963"
                        z3="-0.136861"/>
                  <atom elementType="Ru"
                        id="a34"
                        x3="0.558927"
                        y3="0.610105"
                        z3="-0.107908"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.525379"
                        y3="0.798729"
                        z3="-1.719287"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.315843"
                        y3="0.148919"
                        z3="1.99055"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.077425"
                        y3="0.429201"
                        z3="2.506589"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.461906"
                        y3="-1.748122"
                        z3="1.662065"/>
                  <atom elementType="N"
                        id="a39"
                        x3="-1.183871"
                        y3="2.008227"
                        z3="-0.014572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C12H21N2O2PRu">
                  <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.1843609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2079,1.3092,-.8118;-2.2847,-.1413,-.4393;-1.0943,-.6807,-.161;-.9599,-1.9617,.2245;-2.0833,-2.7903,.2651;-3.3297,-2.255,-.0478;-3.4448,-.9073,-.39;.4047,-2.3214,.6961;1.6772,-1.3103,-.1966;-4.4149,-.4577,-.6081;-1.9789,-3.8316,.5735;-4.2209,-2.8852,-.0004;-.9023,3.3103,-.6156;-1.6366,2.1691,1.3693;.5851,-3.3975,.8191;-3.1951,1.7995,-.7106;-1.8965,1.371,-1.8676;2.0235,-2.1404,-1.7884;3.1965,-1.5974,.7721;2.7868,-1.5606,-2.3286;2.3739,-3.1751,-1.6519;1.1057,-2.1315,-2.3928;4.0223,-1.037,.3099;3.0282,-1.2018,1.783;3.4625,-2.664,.8242;-2.6037,2.7068,1.4036;-1.6961,1.1876,1.8563;-.8796,2.7362,1.9235;-1.809,3.9464,-.6368;-.1275,3.8178,-.0275;-.5246,3.1675,-1.636;2.0076,1.7202,-.1157;2.938,2.414,-.1369;.5589,.6101,-.1079;.5254,.7987,-1.7193;.3158,.1489,1.9906;1.0774,.4292,2.5066;.4619,-1.7481,1.6621;-1.1839,2.0082,-.0146;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1155</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-11-minim_PROD_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">154</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">378</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1827.2334871360 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">5.260e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.023 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">0.014 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.038 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">1155</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-11-minim_PROD_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">154</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">378</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1824.4742348384 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">5.290e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.027 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">0.014 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.042 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 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">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="-2.216654"
                              y3="1.306732"
                              z3="-0.786068"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.292792"
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                              y3="-1.839368"
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                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
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                        <scalar units="unit:dalton">336.1843609999999</scalar>
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               <module cmlx:templateRef="geometry">
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                     <formula concise="C12H21N2O2PRu">
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                     <property dictRef="cml:molmass">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2401,1.3123,-.7164;-2.3057,-.1399,-.3504;-1.1132,-.6924,-.1067;-.9816,-1.9931,.2004;-2.1038,-2.8227,.1938;-3.354,-2.2707,-.0743;-3.4675,-.9054,-.331;.3947,-2.4242,.5988;1.6701,-1.3144,-.1794;-4.4366,-.4415,-.5218;-1.9963,-3.8844,.4217;-4.2444,-2.9036,-.0688;-.9012,3.2953,-.6547;-1.5593,2.2433,1.4066;.5621,-3.5043,.4781;-3.2209,1.805,-.5718;-1.9843,1.3607,-1.7879;2.1107,-2.108,-1.7643;3.1264,-1.5803,.8844;2.8725,-1.4931,-2.2656;2.4902,-3.1327,-1.6291;1.215,-2.1176,-2.4011;3.9689,-.9932,.4907;2.8622,-1.1941,1.879;3.4135,-2.6406,.9499;-2.5437,2.746,1.4673;-1.5421,1.2878,1.9491;-.8012,2.8783,1.8819;-1.7982,3.9452,-.6653;-.0948,3.8137,-.1213;-.5669,3.1043,-1.6823;1.9879,1.6997,-.2336;2.9156,2.3926,-.3244;.5403,.5952,-.1211;.4447,.7209,-1.7413;.4004,.1804,1.9727;1.0305,.7323,2.4452;.5026,-2.1241,1.6569;-1.1754,2.0219,.0104;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.24527"
                              y3="1.316257"
                              z3="-0.703922"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.308528"
                              y3="-0.137384"
                              z3="-0.342977"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-1.115858"
                              y3="-0.694271"
                              z3="-0.109425"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.987133"
                              y3="-1.996862"
                              z3="0.190115"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.112024"
                              y3="-2.822514"
                              z3="0.19042"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.36258"
                              y3="-2.265851"
                              z3="-0.066466"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.472528"
                              y3="-0.899695"
                              z3="-0.318862"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.390503"
                              y3="-2.441899"
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                        <atom elementType="P"
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                              x3="1.669544"
                              y3="-1.31481"
                              z3="-0.180572"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-4.441347"
                              y3="-0.43156"
                              z3="-0.501057"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.0063"
                              y3="-3.885199"
                              z3="0.414477"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-4.255182"
                              y3="-2.895603"
                              z3="-0.055714"/>
                        <atom elementType="C"
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                              x3="-0.901756"
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                              z3="-0.657311"/>
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                              x3="-1.538166"
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                              x3="-3.223887"
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                        <atom elementType="H"
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                              x3="-2.00597"
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                              x3="2.140421"
                              y3="-2.107139"
                              z3="-1.757816"/>
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                              x3="3.10707"
                              y3="-1.564935"
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                              x3="1.253517"
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                              z3="-2.406751"/>
                        <atom elementType="H"
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                              x3="3.954484"
                              y3="-0.976631"
                              z3="0.530071"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.813326"
                              y3="-1.168148"
                              z3="1.893233"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.398296"
                              y3="-2.622908"
                              z3="0.993479"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.531281"
                              y3="2.723966"
                              z3="1.489317"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.48814"
                              y3="1.28677"
                              z3="1.956158"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.786844"
                              y3="2.895777"
                              z3="1.87277"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.79789"
                              y3="3.946708"
                              z3="-0.659202"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.089071"
                              y3="3.81304"
                              z3="-0.132647"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.578058"
                              y3="3.103115"
                              z3="-1.688112"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.985872"
                              y3="1.691968"
                              z3="-0.262371"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.913563"
                              y3="2.383352"
                              z3="-0.365566"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.537484"
                              y3="0.590403"
                              z3="-0.133322"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.427044"
                              y3="0.712446"
                              z3="-1.755208"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.414804"
                              y3="0.170363"
                              z3="1.958378"/>
                        <atom elementType="H"
                              id="a37"
                              x3="1.000323"
                              y3="0.774852"
                              z3="2.424181"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.503596"
                              y3="-2.21054"
                              z3="1.644522"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.171074"
                              y3="2.022942"
                              z3="0.011101"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2453,1.3163,-.7039;-2.3085,-.1374,-.343;-1.1159,-.6943,-.1094;-.9871,-1.9969,.1901;-2.112,-2.8225,.1904;-3.3626,-2.2659,-.0665;-3.4725,-.8997,-.3189;.3905,-2.4419,.5711;1.6695,-1.3148,-.1806;-4.4413,-.4316,-.5011;-2.0063,-3.8852,.4145;-4.2552,-2.8956,-.0557;-.9018,3.2955,-.6573;-1.5382,2.2413,1.4128;.5555,-3.5158,.3978;-3.2239,1.8085,-.5434;-2.006,1.3683,-1.7791;2.1404,-2.1071,-1.7578;3.1071,-1.5649,.9111;2.9028,-1.4855,-2.2498;2.5281,-3.128,-1.617;1.2535,-2.1253,-2.4068;3.9545,-.9766,.5301;2.8133,-1.1681,1.8932;3.3983,-2.6229,.9935;-2.5313,2.724,1.4893;-1.4881,1.2868,1.9562;-.7868,2.8958,1.8728;-1.7979,3.9467,-.6592;-.0891,3.813,-.1326;-.5781,3.1031,-1.6881;1.9859,1.692,-.2624;2.9136,2.3834,-.3656;.5375,.5904,-.1333;.427,.7124,-1.7552;.4148,.1704,1.9584;1.0003,.7749,2.4242;.5036,-2.2105,1.6445;-1.1711,2.0229,.0111;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              z3="-0.701462"/>
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                              y3="-0.694961"
                              z3="-0.116862"/>
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                              x3="-0.991269"
                              y3="-1.998111"
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                        <atom elementType="C"
                              id="a5"
                              x3="-2.119177"
                              y3="-2.819759"
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                              x3="-3.370031"
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                        <atom elementType="C"
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                              y3="-2.451615"
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                              x3="1.669592"
                              y3="-1.315589"
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                              x3="-4.446036"
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                        <atom elementType="H"
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                              x3="-2.014792"
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                        <atom elementType="H"
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                              x3="-4.264576"
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                              y3="-2.106375"
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                              y3="3.106379"
                              z3="-1.691619"/>
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                              x3="1.986101"
                              y3="1.686547"
                              z3="-0.278731"/>
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                              x3="2.914464"
                              y3="2.376235"
                              z3="-0.387159"/>
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                              x3="0.536462"
                              y3="0.587287"
                              z3="-0.143798"/>
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                              y3="0.71349"
                              z3="-1.765747"/>
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                              x3="0.420239"
                              y3="0.160197"
                              z3="1.949793"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.992805"
                              y3="0.778133"
                              z3="2.414326"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.500945"
                              y3="-2.255638"
                              z3="1.629579"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.169053"
                              y3="2.022721"
                              z3="0.008592"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
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                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2483,1.3188,-.7015;-2.3113,-.135,-.3414;-1.118,-.695,-.1169;-.9913,-1.9981,.1818;-2.1192,-2.8198,.1942;-3.37,-2.2596,-.0522;-3.4773,-.8937,-.3065;.3871,-2.4516,.5485;1.6696,-1.3156,-.1839;-4.446,-.4229,-.4822;-2.0148,-3.8825,.4188;-4.2646,-2.8863,-.0322;-.9037,3.2966,-.6584;-1.5277,2.236,1.4138;.5504,-3.5214,.3482;-3.2254,1.8112,-.5321;-2.0177,1.3738,-1.7783;2.1656,-2.1064,-1.7546;3.0934,-1.5548,.9273;2.9308,-1.4806,-2.2369;2.5577,-3.1248,-1.6088;1.2877,-2.13,-2.4156;3.9437,-.9647,.5557;2.7791,-1.1525,1.901;3.3881,-2.611,1.0202;-2.5265,2.7048,1.4999;-1.4575,1.2813,1.9557;-.7822,2.9021,1.8668;-1.7998,3.9479,-.6536;-.0878,3.8132,-.1378;-.5863,3.1064,-1.6916;1.9861,1.6865,-.2787;2.9145,2.3762,-.3872;.5365,.5873,-.1438;.4175,.7135,-1.7657;.4202,.1602,1.9498;.9928,.7781,2.4143;.5009,-2.2556,1.6296;-1.1691,2.0227,.0086;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.251274"
                              y3="1.320913"
                              z3="-0.703888"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.31507"
                              y3="-0.132369"
                              z3="-0.342106"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-1.120689"
                              y3="-0.695371"
                              z3="-0.129705"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.995427"
                              y3="-1.998371"
                              z3="0.171286"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.127019"
                              y3="-2.814953"
                              z3="0.202581"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.37846"
                              y3="-2.251058"
                              z3="-0.029637"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.483327"
                              y3="-0.8860"
                              z3="-0.289474"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.383836"
                              y3="-2.45964"
                              z3="0.522183"/>
                        <atom elementType="P"
                              id="a9"
                              x3="1.670024"
                              y3="-1.316824"
                              z3="-0.190199"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-4.452279"
                              y3="-0.412439"
                              z3="-0.456209"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.023655"
                              y3="-3.877118"
                              z3="0.430289"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-4.275159"
                              y3="-2.874088"
                              z3="0.005208"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.906922"
                              y3="3.298464"
                              z3="-0.659466"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.52057"
                              y3="2.228648"
                              z3="1.412179"/>
                        <atom elementType="H"
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                              x3="0.545067"
                              y3="-3.526014"
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                        <atom elementType="H"
                              id="a16"
                              x3="-3.226694"
                              y3="1.814452"
                              z3="-0.528593"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.02586"
                              y3="1.378485"
                              z3="-1.781583"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.195075"
                              y3="-2.105602"
                              z3="-1.752786"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.079013"
                              y3="-1.545639"
                              z3="0.941658"/>
                        <atom elementType="H"
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                              x3="2.966149"
                              y3="-1.476713"
                              z3="-2.221537"/>
                        <atom elementType="H"
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                              x3="2.58946"
                              y3="-3.122248"
                              z3="-1.600642"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.329535"
                              y3="-2.133466"
                              z3="-2.429756"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.931177"
                              y3="-0.951351"
                              z3="0.581378"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.743032"
                              y3="-1.1414"
                              z3="1.907382"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.378888"
                              y3="-2.599575"
                              z3="1.042436"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.52475"
                              y3="2.684242"
                              z3="1.505865"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.432999"
                              y3="1.273593"
                              z3="1.951807"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.781195"
                              y3="2.904798"
                              z3="1.860624"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.803118"
                              y3="3.949388"
                              z3="-0.647189"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.088209"
                              y3="3.813378"
                              z3="-0.141549"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.595576"
                              y3="3.112483"
                              z3="-1.695311"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.987774"
                              y3="1.681143"
                              z3="-0.29096"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.917641"
                              y3="2.368416"
                              z3="-0.401146"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.535998"
                              y3="0.584387"
                              z3="-0.156408"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.410826"
                              y3="0.72186"
                              z3="-1.776834"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.421419"
                              y3="0.144846"
                              z3="1.941268"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.992314"
                              y3="0.762155"
                              z3="2.408959"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.496553"
                              y3="-2.288389"
                              z3="1.608228"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.168171"
                              y3="2.021849"
                              z3="0.003633"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2513,1.3209,-.7039;-2.3151,-.1324,-.3421;-1.1207,-.6954,-.1297;-.9954,-1.9984,.1713;-2.127,-2.815,.2026;-3.3785,-2.2511,-.0296;-3.4833,-.886,-.2895;.3838,-2.4596,.5222;1.67,-1.3168,-.1902;-4.4523,-.4124,-.4562;-2.0237,-3.8771,.4303;-4.2752,-2.8741,.0052;-.9069,3.2985,-.6595;-1.5206,2.2286,1.4122;.5451,-3.526,.3023;-3.2267,1.8145,-.5286;-2.0259,1.3785,-1.7816;2.1951,-2.1056,-1.7528;3.079,-1.5456,.9417;2.9661,-1.4767,-2.2215;2.5895,-3.1222,-1.6006;1.3295,-2.1335,-2.4298;3.9312,-.9514,.5814;2.743,-1.1414,1.9074;3.3789,-2.5996,1.0424;-2.5248,2.6842,1.5059;-1.433,1.2736,1.9518;-.7812,2.9048,1.8606;-1.8031,3.9494,-.6472;-.0882,3.8134,-.1415;-.5956,3.1125,-1.6953;1.9878,1.6811,-.291;2.9176,2.3684,-.4011;.536,.5844,-.1564;.4108,.7219,-1.7768;.4214,.1448,1.9413;.9923,.7622,2.409;.4966,-2.2884,1.6082;-1.1682,2.0218,.0036;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.252055"
                              y3="1.321141"
                              z3="-0.706808"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.316837"
                              y3="-0.13155"
                              z3="-0.343078"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-1.121729"
                              y3="-0.695562"
                              z3="-0.136528"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.996468"
                              y3="-1.997971"
                              z3="0.166695"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.129317"
                              y3="-2.812681"
                              z3="0.20699"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.381259"
                              y3="-2.247673"
                              z3="-0.018633"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.485789"
                              y3="-0.883025"
                              z3="-0.281229"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.383361"
                              y3="-2.461549"
                              z3="0.512751"/>
                        <atom elementType="P"
                              id="a9"
                              x3="1.670338"
                              y3="-1.31738"
                              z3="-0.193937"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-4.45506"
                              y3="-0.40846"
                              z3="-0.443074"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.02587"
                              y3="-3.874437"
                              z3="0.436646"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-4.278623"
                              y3="-2.869282"
                              z3="0.023701"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.908408"
                              y3="3.299265"
                              z3="-0.660002"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.519915"
                              y3="2.226224"
                              z3="1.410421"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.543432"
                              y3="-3.527465"
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                        <atom elementType="H"
                              id="a16"
                              x3="-3.227091"
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                              z3="-0.532425"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.025504"
                              y3="1.378415"
                              z3="-1.784247"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.205676"
                              y3="-2.105664"
                              z3="-1.753283"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.074692"
                              y3="-1.543568"
                              z3="0.944438"/>
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                              id="a20"
                              x3="2.980623"
                              y3="-1.476909"
                              z3="-2.215813"/>
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                              id="a21"
                              x3="2.598961"
                              y3="-3.122319"
                              z3="-1.598236"/>
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                              id="a22"
                              x3="1.34561"
                              y3="-2.133865"
                              z3="-2.437153"/>
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                              id="a23"
                              x3="3.926473"
                              y3="-0.945971"
                              z3="0.588802"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.731798"
                              y3="-1.141807"
                              z3="1.908721"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.377674"
                              y3="-2.596623"
                              z3="1.045238"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.525258"
                              y3="2.678979"
                              z3="1.505361"/>
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                              id="a27"
                              x3="-1.42917"
                              y3="1.271028"
                              z3="1.949475"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.781832"
                              y3="2.904159"
                              z3="1.858283"/>
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                              id="a29"
                              x3="-1.804454"
                              y3="3.950323"
                              z3="-0.644976"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.088608"
                              y3="3.813089"
                              z3="-0.142731"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.599144"
                              y3="3.115363"
                              z3="-1.696866"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.988947"
                              y3="1.679703"
                              z3="-0.291292"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.919902"
                              y3="2.365713"
                              z3="-0.399694"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.535937"
                              y3="0.583835"
                              z3="-0.161324"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.41132"
                              y3="0.729212"
                              z3="-1.779974"/>
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                              id="a36"
                              x3="0.418919"
                              y3="0.135985"
                              z3="1.937867"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.988973"
                              y3="0.750625"
                              z3="2.410112"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.495775"
                              y3="-2.291613"
                              z3="1.598831"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.168657"
                              y3="2.021437"
                              z3="0.001081"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2521,1.3211,-.7068;-2.3168,-.1316,-.3431;-1.1217,-.6956,-.1365;-.9965,-1.998,.1667;-2.1293,-2.8127,.207;-3.3813,-2.2477,-.0186;-3.4858,-.883,-.2812;.3834,-2.4615,.5128;1.6703,-1.3174,-.1939;-4.4551,-.4085,-.4431;-2.0259,-3.8744,.4366;-4.2786,-2.8693,.0237;-.9084,3.2993,-.66;-1.5199,2.2262,1.4104;.5434,-3.5275,.2902;-3.2271,1.8157,-.5324;-2.0255,1.3784,-1.7842;2.2057,-2.1057,-1.7533;3.0747,-1.5436,.9444;2.9806,-1.4769,-2.2158;2.599,-3.1223,-1.5982;1.3456,-2.1339,-2.4372;3.9265,-.946,.5888;2.7318,-1.1418,1.9087;3.3777,-2.5966,1.0452;-2.5253,2.679,1.5054;-1.4292,1.271,1.9495;-.7818,2.9042,1.8583;-1.8045,3.9503,-.645;-.0886,3.8131,-.1427;-.5991,3.1154,-1.6969;1.9889,1.6797,-.2913;2.9199,2.3657,-.3997;.5359,.5838,-.1613;.4113,.7292,-1.78;.4189,.136,1.9379;.989,.7506,2.4101;.4958,-2.2916,1.5988;-1.1687,2.0214,.0011;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.252122"
                              y3="1.320926"
                              z3="-0.708967"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.31775"
                              y3="-0.131331"
                              z3="-0.343733"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-1.122183"
                              y3="-0.695734"
                              z3="-0.140326"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.996604"
                              y3="-1.997487"
                              z3="0.164602"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.129816"
                              y3="-2.81162"
                              z3="0.209196"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.382162"
                              y3="-2.246356"
                              z3="-0.013084"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.486904"
                              y3="-0.88182"
                              z3="-0.276801"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.38361"
                              y3="-2.461873"
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                              x3="1.670397"
                              y3="-1.317473"
                              z3="-0.196214"/>
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                              id="a10"
                              x3="-4.456446"
                              y3="-0.406763"
                              z3="-0.435469"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.026035"
                              y3="-3.873145"
                              z3="0.439822"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-4.279706"
                              y3="-2.867434"
                              z3="0.033023"/>
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                              x3="-0.909136"
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                              z3="-0.660192"/>
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                              x3="-1.520623"
                              y3="2.225358"
                              z3="1.40923"/>
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                              y3="1.376778"
                              z3="-1.785883"/>
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                              x3="2.209421"
                              y3="-2.106105"
                              z3="-1.754017"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.073557"
                              y3="-1.543043"
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                        <atom elementType="H"
                              id="a23"
                              x3="3.92465"
                              y3="-0.943511"
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                        <atom elementType="H"
                              id="a24"
                              x3="2.72894"
                              y3="-1.143396"
                              z3="1.908601"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.378191"
                              y3="-2.595745"
                              z3="1.043742"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.525834"
                              y3="2.678433"
                              z3="1.504165"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.430672"
                              y3="1.269763"
                              z3="1.947774"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.782158"
                              y3="2.902583"
                              z3="1.857538"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.804855"
                              y3="3.951292"
                              z3="-0.643787"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.088569"
                              y3="3.812663"
                              z3="-0.143196"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.600931"
                              y3="3.117003"
                              z3="-1.697566"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.989486"
                              y3="1.679651"
                              z3="-0.289127"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.92132"
                              y3="2.364722"
                              z3="-0.395705"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.535689"
                              y3="0.584212"
                              z3="-0.16355"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.413414"
                              y3="0.735254"
                              z3="-1.780452"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.416171"
                              y3="0.130171"
                              z3="1.935643"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.985079"
                              y3="0.742895"
                              z3="2.411715"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.496495"
                              y3="-2.288233"
                              z3="1.594861"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.169427"
                              y3="2.021426"
                              z3="-0.00017"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2521,1.3209,-.709;-2.3178,-.1313,-.3437;-1.1222,-.6957,-.1403;-.9966,-1.9975,.1646;-2.1298,-2.8116,.2092;-3.3822,-2.2464,-.0131;-3.4869,-.8818,-.2768;.3836,-2.4619,.5097;1.6704,-1.3175,-.1962;-4.4564,-.4068,-.4355;-2.026,-3.8731,.4398;-4.2797,-2.8674,.033;-.9091,3.2998,-.6602;-1.5206,2.2254,1.4092;.5426,-3.528,.2879;-3.2272,1.8165,-.5375;-2.0227,1.3768,-1.7859;2.2094,-2.1061,-1.754;3.0736,-1.543,.9441;2.9871,-1.4785,-2.2135;2.6009,-3.1232,-1.597;1.3521,-2.1338,-2.4413;3.9247,-.9435,.5901;2.7289,-1.1434,1.9086;3.3782,-2.5957,1.0437;-2.5258,2.6784,1.5042;-1.4307,1.2698,1.9478;-.7822,2.9026,1.8575;-1.8049,3.9513,-.6438;-.0886,3.8127,-.1432;-.6009,3.117,-1.6976;1.9895,1.6797,-.2891;2.9213,2.3647,-.3957;.5357,.5842,-.1636;.4134,.7353,-1.7805;.4162,.1302,1.9356;.9851,.7429,2.4117;.4965,-2.2882,1.5949;-1.1694,2.0214,-.0002;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-2.251914"
                              y3="1.320804"
                              z3="-0.709688"/>
                        <atom elementType="C"
                              id="a2"
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                              y3="-0.1313"
                              z3="-0.34391"/>
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                              y3="-0.695858"
                              z3="-0.141364"/>
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                              x3="-0.996549"
                              y3="-1.997247"
                              z3="0.164226"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.12974"
                              y3="-2.811429"
                              z3="0.209631"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.382228"
                              y3="-2.246179"
                              z3="-0.011881"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.487114"
                              y3="-0.881588"
                              z3="-0.275632"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.383748"
                              y3="-2.461866"
                              z3="0.509873"/>
                        <atom elementType="P"
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                              x3="1.670267"
                              y3="-1.317298"
                              z3="-0.196892"/>
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                              x3="-4.456748"
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                        <atom elementType="H"
                              id="a11"
                              x3="-2.025815"
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                              z3="0.440442"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-4.279793"
                              y3="-2.867167"
                              z3="0.035006"/>
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                              y3="3.300162"
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                        <atom elementType="C"
                              id="a14"
                              x3="-1.521058"
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                              id="a17"
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                              z3="-1.786256"/>
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                              x3="2.209807"
                              y3="-2.106584"
                              z3="-1.754134"/>
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                              id="a19"
                              x3="3.073518"
                              y3="-1.542635"
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                              x3="2.600352"
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                              z3="-1.596013"/>
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                              z3="-2.442268"/>
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                              x3="3.924347"
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                              y3="-1.143317"
                              z3="1.908259"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.378394"
                              y3="-2.595294"
                              z3="1.0429"/>
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                              z3="1.946896"/>
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                              x3="-0.781963"
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                              y3="3.9520"
                              z3="-0.642849"/>
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                              x3="-0.088281"
                              y3="3.812409"
                              z3="-0.143152"/>
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                              id="a31"
                              x3="-0.601701"
                              y3="3.117759"
                              z3="-1.69754"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.989379"
                              y3="1.680064"
                              z3="-0.288338"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.921683"
                              y3="2.364532"
                              z3="-0.394742"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.535331"
                              y3="0.584799"
                              z3="-0.164232"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.414726"
                              y3="0.738272"
                              z3="-1.780104"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.415158"
                              y3="0.12784"
                              z3="1.934228"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.983057"
                              y3="0.740349"
                              z3="2.411752"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.497274"
                              y3="-2.286296"
                              z3="1.594443"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.169852"
                              y3="2.021635"
                              z3="-0.000304"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2519,1.3208,-.7097;-2.318,-.1313,-.3439;-1.1223,-.6959,-.1414;-.9965,-1.9972,.1642;-2.1297,-2.8114,.2096;-3.3822,-2.2462,-.0119;-3.4871,-.8816,-.2756;.3837,-2.4619,.5099;1.6703,-1.3173,-.1969;-4.4567,-.4063,-.4331;-2.0258,-3.8729,.4404;-4.2798,-2.8672,.035;-.9094,3.3002,-.6599;-1.5211,2.225,1.409;.5421,-3.5281,.2883;-3.2271,1.8169,-.5403;-2.0204,1.3754,-1.7863;2.2098,-2.1066,-1.7541;3.0735,-1.5426,.9435;2.9886,-1.4799,-2.213;2.6004,-3.1238,-1.596;1.3532,-2.1342,-2.4423;3.9243,-.9428,.5894;2.7292,-1.1433,1.9083;3.3784,-2.5953,1.0429;-2.5259,2.6789,1.5041;-1.4323,1.2689,1.9469;-.782,2.9012,1.8579;-1.8048,3.952,-.6428;-.0883,3.8124,-.1432;-.6017,3.1178,-1.6975;1.9894,1.6801,-.2883;2.9217,2.3645,-.3947;.5353,.5848,-.1642;.4147,.7383,-1.7801;.4152,.1278,1.9342;.9831,.7403,2.4118;.4973,-2.2863,1.5944;-1.1699,2.0216,-.0003;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.251659"
                              y3="1.320843"
                              z3="-0.709796"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.317864"
                              y3="-0.131234"
                              z3="-0.343953"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-1.122199"
                              y3="-0.695919"
                              z3="-0.141343"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.996571"
                              y3="-1.997169"
                              z3="0.16442"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.129732"
                              y3="-2.81144"
                              z3="0.209575"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.382188"
                              y3="-2.246174"
                              z3="-0.012141"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.487029"
                              y3="-0.88153"
                              z3="-0.275773"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.383662"
                              y3="-2.461923"
                              z3="0.510505"/>
                        <atom elementType="P"
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                              x3="1.670149"
                              y3="-1.317121"
                              z3="-0.196843"/>
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                              id="a10"
                              x3="-4.456639"
                              y3="-0.406153"
                              z3="-0.433073"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.025874"
                              y3="-3.872908"
                              z3="0.440407"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-4.27979"
                              y3="-2.867123"
                              z3="0.034538"/>
                        <atom elementType="C"
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                              x3="-0.90945"
                              y3="3.300482"
                              z3="-0.659375"/>
                        <atom elementType="C"
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                              x3="-1.521181"
                              y3="2.224539"
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                              id="a16"
                              x3="-3.226917"
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                        <atom elementType="H"
                              id="a17"
                              x3="-2.019084"
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                              z3="-1.786197"/>
                        <atom elementType="C"
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                              x3="2.209636"
                              y3="-2.107027"
                              z3="-1.753802"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.073553"
                              y3="-1.542126"
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                              x3="2.988632"
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                              y3="-3.124249"
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                              y3="-2.134957"
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                        <atom elementType="H"
                              id="a23"
                              x3="3.924392"
                              y3="-0.942488"
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                        <atom elementType="H"
                              id="a24"
                              x3="2.729616"
                              y3="-1.142407"
                              z3="1.908165"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.378232"
                              y3="-2.594811"
                              z3="1.043131"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.525746"
                              y3="2.678991"
                              z3="1.504716"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.433037"
                              y3="1.267996"
                              z3="1.946427"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.78174"
                              y3="2.900042"
                              z3="1.858599"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.804811"
                              y3="3.952452"
                              z3="-0.641788"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.088104"
                              y3="3.812389"
                              z3="-0.142681"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.602117"
                              y3="3.118369"
                              z3="-1.697108"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.989046"
                              y3="1.680457"
                              z3="-0.28915"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.921576"
                              y3="2.364473"
                              z3="-0.396619"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.535035"
                              y3="0.585268"
                              z3="-0.164498"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.41524"
                              y3="0.739611"
                              z3="-1.779879"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.415355"
                              y3="0.127228"
                              z3="1.933283"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.982608"
                              y3="0.740286"
                              z3="2.41086"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.497627"
                              y3="-2.286534"
                              z3="1.595003"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.169962"
                              y3="2.021825"
                              z3="-0.000051"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2517,1.3208,-.7098;-2.3179,-.1312,-.344;-1.1222,-.6959,-.1413;-.9966,-1.9972,.1644;-2.1297,-2.8114,.2096;-3.3822,-2.2462,-.0121;-3.487,-.8815,-.2758;.3837,-2.4619,.5105;1.6701,-1.3171,-.1968;-4.4566,-.4062,-.4331;-2.0259,-3.8729,.4404;-4.2798,-2.8671,.0345;-.9094,3.3005,-.6594;-1.5212,2.2245,1.4093;.5417,-3.5281,.2883;-3.2269,1.8171,-.5415;-2.0191,1.3747,-1.7862;2.2096,-2.107,-1.7538;3.0736,-1.5421,.9435;2.9886,-1.4808,-2.2129;2.6,-3.1242,-1.5949;1.3531,-2.135,-2.442;3.9244,-.9425,.589;2.7296,-1.1424,1.9082;3.3782,-2.5948,1.0431;-2.5257,2.679,1.5047;-1.433,1.268,1.9464;-.7817,2.9,1.8586;-1.8048,3.9525,-.6418;-.0881,3.8124,-.1427;-.6021,3.1184,-1.6971;1.989,1.6805,-.2892;2.9216,2.3645,-.3966;.535,.5853,-.1645;.4152,.7396,-1.7799;.4154,.1272,1.9333;.9826,.7403,2.4109;.4976,-2.2865,1.595;-1.17,2.0218,-.0001;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-2.251434"
                              y3="1.320957"
                              z3="-0.709782"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.317699"
                              y3="-0.131128"
                              z3="-0.344027"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-1.122103"
                              y3="-0.695921"
                              z3="-0.141118"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.996642"
                              y3="-1.997155"
                              z3="0.16467"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.129834"
                              y3="-2.811414"
                              z3="0.209518"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.382194"
                              y3="-2.246083"
                              z3="-0.012593"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.486893"
                              y3="-0.881433"
                              z3="-0.276242"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.383499"
                              y3="-2.462012"
                              z3="0.510848"/>
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                              x3="1.670134"
                              y3="-1.317045"
                              z3="-0.19656"/>
                        <atom elementType="H"
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                              x3="-4.456438"
                              y3="-0.406003"
                              z3="-0.433804"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.026136"
                              y3="-3.872879"
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                        <atom elementType="H"
                              id="a12"
                              x3="-4.279861"
                              y3="-2.866962"
                              z3="0.033777"/>
                        <atom elementType="C"
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                              x3="-0.909573"
                              y3="3.300788"
                              z3="-0.658684"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.521226"
                              y3="2.22399"
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                        <atom elementType="H"
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                              y3="-3.527992"
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                        <atom elementType="H"
                              id="a17"
                              x3="-2.018476"
                              y3="1.374513"
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                        <atom elementType="C"
                              id="a18"
                              x3="2.209639"
                              y3="-2.107413"
                              z3="-1.753325"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.073529"
                              y3="-1.541738"
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                              x3="2.988515"
                              y3="-1.481301"
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                              id="a21"
                              x3="2.600101"
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                              z3="-1.59395"/>
                        <atom elementType="H"
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                              z3="-2.441412"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.924476"
                              y3="-0.942363"
                              z3="0.589098"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.729648"
                              y3="-1.141591"
                              z3="1.908306"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.377984"
                              y3="-2.594452"
                              z3="1.043775"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.525674"
                              y3="2.678659"
                              z3="1.505298"/>
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                              id="a27"
                              x3="-1.433401"
                              y3="1.267125"
                              z3="1.946193"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.781694"
                              y3="2.8991"
                              z3="1.859365"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.804986"
                              y3="3.952676"
                              z3="-0.64072"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.088172"
                              y3="3.812562"
                              z3="-0.14194"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.602375"
                              y3="3.119025"
                              z3="-1.696514"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.988735"
                              y3="1.680722"
                              z3="-0.290728"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.921357"
                              y3="2.36437"
                              z3="-0.399845"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.534878"
                              y3="0.585566"
                              z3="-0.164664"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.415429"
                              y3="0.740262"
                              z3="-1.779889"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.415994"
                              y3="0.127289"
                              z3="1.932762"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.982864"
                              y3="0.741054"
                              z3="2.409885"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.497623"
                              y3="-2.2877"
                              z3="1.59551"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.169899"
                              y3="2.021911"
                              z3="0.000238"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2514,1.321,-.7098;-2.3177,-.1311,-.344;-1.1221,-.6959,-.1411;-.9966,-1.9972,.1647;-2.1298,-2.8114,.2095;-3.3822,-2.2461,-.0126;-3.4869,-.8814,-.2762;.3835,-2.462,.5108;1.6701,-1.317,-.1966;-4.4564,-.406,-.4338;-2.0261,-3.8729,.4404;-4.2799,-2.867,.0338;-.9096,3.3008,-.6587;-1.5212,2.224,1.4096;.5414,-3.528,.2878;-3.2267,1.8172,-.5419;-2.0185,1.3745,-1.7861;2.2096,-2.1074,-1.7533;3.0735,-1.5417,.9438;2.9885,-1.4813,-2.2128;2.6001,-3.1245,-1.5939;1.353,-2.1358,-2.4414;3.9245,-.9424,.5891;2.7296,-1.1416,1.9083;3.378,-2.5945,1.0438;-2.5257,2.6787,1.5053;-1.4334,1.2671,1.9462;-.7817,2.8991,1.8594;-1.805,3.9527,-.6407;-.0882,3.8126,-.1419;-.6024,3.119,-1.6965;1.9887,1.6807,-.2907;2.9214,2.3644,-.3998;.5349,.5856,-.1647;.4154,.7403,-1.7799;.416,.1273,1.9328;.9829,.7411,2.4099;.4976,-2.2877,1.5955;-1.1699,2.0219,.0002;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-2.251234"
                              y3="1.321088"
                              z3="-0.709791"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.317525"
                              y3="-0.131013"
                              z3="-0.344161"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-1.121993"
                              y3="-0.695881"
                              z3="-0.140943"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.996704"
                              y3="-1.997154"
                              z3="0.164845"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.129964"
                              y3="-2.811331"
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                        <atom elementType="C"
                              id="a6"
                              x3="-3.382221"
                              y3="-2.245922"
                              z3="-0.012974"/>
                        <atom elementType="C"
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                              x3="-3.48676"
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                              z3="-0.276741"/>
                        <atom elementType="C"
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                              x3="0.38336"
                              y3="-2.462071"
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                              y3="-1.31706"
                              z3="-0.196189"/>
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                              x3="-4.456237"
                              y3="-0.405854"
                              z3="-0.434691"/>
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                              x3="-2.026435"
                              y3="-3.872787"
                              z3="0.440516"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-4.279956"
                              y3="-2.86672"
                              z3="0.033173"/>
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                              x3="-0.909767"
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                              z3="-0.657922"/>
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                              x3="-1.521321"
                              y3="2.223436"
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                              z3="-1.752803"/>
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                              y3="-1.141109"
                              z3="1.908608"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.377747"
                              y3="-2.594303"
                              z3="1.044488"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.525687"
                              y3="2.678277"
                              z3="1.505658"/>
                        <atom elementType="H"
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                              x3="-1.433832"
                              y3="1.266349"
                              z3="1.946096"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.781775"
                              y3="2.898219"
                              z3="1.860123"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.805342"
                              y3="3.952752"
                              z3="-0.639657"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.088473"
                              y3="3.812878"
                              z3="-0.141007"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.602573"
                              y3="3.11978"
                              z3="-1.695831"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.988483"
                              y3="1.680919"
                              z3="-0.292651"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.92113"
                              y3="2.364203"
                              z3="-0.40388"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.534826"
                              y3="0.585787"
                              z3="-0.164783"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.415665"
                              y3="0.740843"
                              z3="-1.780025"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.416681"
                              y3="0.127553"
                              z3="1.932551"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.983343"
                              y3="0.741952"
                              z3="2.409106"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.49743"
                              y3="-2.288976"
                              z3="1.595828"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.169767"
                              y3="2.021914"
                              z3="0.000504"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2512,1.3211,-.7098;-2.3175,-.131,-.3442;-1.122,-.6959,-.1409;-.9967,-1.9972,.1648;-2.13,-2.8113,.2095;-3.3822,-2.2459,-.013;-3.4868,-.8813,-.2767;.3834,-2.4621,.5109;1.6702,-1.3171,-.1962;-4.4562,-.4059,-.4347;-2.0264,-3.8728,.4405;-4.28,-2.8667,.0332;-.9098,3.3011,-.6579;-1.5213,2.2234,1.4099;.5414,-3.5279,.2872;-3.2266,1.8172,-.5418;-2.0182,1.3747,-1.7861;2.2098,-2.1078,-1.7528;3.0735,-1.5416,.9443;2.9885,-1.4817,-2.2127;2.6005,-3.1247,-1.5931;1.3531,-2.1366,-2.4408;3.9246,-.9424,.5895;2.7295,-1.1411,1.9086;3.3777,-2.5943,1.0445;-2.5257,2.6783,1.5057;-1.4338,1.2663,1.9461;-.7818,2.8982,1.8601;-1.8053,3.9528,-.6397;-.0885,3.8129,-.141;-.6026,3.1198,-1.6958;1.9885,1.6809,-.2927;2.9211,2.3642,-.4039;.5348,.5858,-.1648;.4157,.7408,-1.78;.4167,.1276,1.9326;.9833,.742,2.4091;.4974,-2.289,1.5958;-1.1698,2.0219,.0005;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="1.321166"
                              z3="-0.709799"/>
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                              y3="-0.695823"
                              z3="-0.140922"/>
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                              x3="-0.99671"
                              y3="-1.997153"
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                        <atom elementType="C"
                              id="a5"
                              x3="-2.130015"
                              y3="-2.81125"
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                        <atom elementType="C"
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                              x3="-3.382228"
                              y3="-2.245811"
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                        <atom elementType="C"
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                              x3="-3.486692"
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                              z3="-0.277019"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.383326"
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                        <atom elementType="P"
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                              x3="-4.45614"
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                        <atom elementType="H"
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                              x3="-2.026559"
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                        <atom elementType="H"
                              id="a12"
                              x3="-4.27999"
                              y3="-2.866575"
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                        <atom elementType="C"
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                        <atom elementType="C"
                              id="a14"
                              x3="-1.521426"
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                        <atom elementType="H"
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                        <atom elementType="H"
                              id="a17"
                              x3="-2.01824"
                              y3="1.375092"
                              z3="-1.786123"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.21001"
                              y3="-2.107973"
                              z3="-1.752442"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.073471"
                              y3="-1.541665"
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                              y3="-1.481884"
                              z3="-2.212439"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.600754"
                              y3="-3.124911"
                              z3="-1.592743"/>
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                              id="a22"
                              x3="1.353242"
                              y3="-2.136849"
                              z3="-2.440363"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.924665"
                              y3="-0.942651"
                              z3="0.589992"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.729349"
                              y3="-1.141146"
                              z3="1.908958"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.377595"
                              y3="-2.594447"
                              z3="1.044975"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.525716"
                              y3="2.678192"
                              z3="1.505667"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.434313"
                              y3="1.266001"
                              z3="1.946163"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.781835"
                              y3="2.89767"
                              z3="1.860594"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.80572"
                              y3="3.952678"
                              z3="-0.63902"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.088855"
                              y3="3.813186"
                              z3="-0.140295"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.60267"
                              y3="3.120317"
                              z3="-1.695348"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.988378"
                              y3="1.680997"
                              z3="-0.294115"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.920985"
                              y3="2.364019"
                              z3="-0.407276"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.534863"
                              y3="0.5859"
                              z3="-0.164795"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.416019"
                              y3="0.741361"
                              z3="-1.780166"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.417016"
                              y3="0.127761"
                              z3="1.932675"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.983634"
                              y3="0.742483"
                              z3="2.408866"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.497187"
                              y3="-2.289656"
                              z3="1.595871"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.16965"
                              y3="2.021855"
                              z3="0.000666"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2511,1.3212,-.7098;-2.3174,-.131,-.3443;-1.1219,-.6958,-.1409;-.9967,-1.9972,.1648;-2.13,-2.8112,.2095;-3.3822,-2.2458,-.0132;-3.4867,-.8812,-.277;.3833,-2.4621,.5108;1.6703,-1.3171,-.1959;-4.4561,-.4058,-.4352;-2.0266,-3.8727,.4405;-4.28,-2.8666,.0329;-.91,3.3013,-.6574;-1.5214,2.2232,1.4101;.5416,-3.5278,.2868;-3.2265,1.8172,-.5415;-2.0182,1.3751,-1.7861;2.21,-2.108,-1.7524;3.0735,-1.5417,.9447;2.9886,-1.4819,-2.2124;2.6008,-3.1249,-1.5927;1.3532,-2.1368,-2.4404;3.9247,-.9427,.59;2.7293,-1.1411,1.909;3.3776,-2.5944,1.045;-2.5257,2.6782,1.5057;-1.4343,1.266,1.9462;-.7818,2.8977,1.8606;-1.8057,3.9527,-.639;-.0889,3.8132,-.1403;-.6027,3.1203,-1.6953;1.9884,1.681,-.2941;2.921,2.364,-.4073;.5349,.5859,-.1648;.416,.7414,-1.7802;.417,.1278,1.9327;.9836,.7425,2.4089;.4972,-2.2897,1.5959;-1.1697,2.0219,.0007;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-2.251169"
                              y3="1.32117"
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                        <atom elementType="C"
                              id="a2"
                              x3="-2.317423"
                              y3="-0.130973"
                              z3="-0.344316"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-1.121892"
                              y3="-0.695783"
                              z3="-0.14099"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.99667"
                              y3="-1.997154"
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                        <atom elementType="C"
                              id="a5"
                              x3="-2.129968"
                              y3="-2.811234"
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                        <atom elementType="C"
                              id="a6"
                              x3="-3.382204"
                              y3="-2.245821"
                              z3="-0.01322"/>
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                              x3="-3.486692"
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                        <atom elementType="C"
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                              z3="-0.195679"/>
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                              x3="-4.279942"
                              y3="-2.866618"
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                              y3="-2.107928"
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                        <atom elementType="H"
                              id="a25"
                              x3="3.377537"
                              y3="-2.594731"
                              z3="1.045172"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.525674"
                              y3="2.67846"
                              z3="1.505491"/>
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                              x3="-1.43467"
                              y3="1.266096"
                              z3="1.946322"/>
                        <atom elementType="H"
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                              x3="-0.781753"
                              y3="2.897529"
                              z3="1.860704"/>
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                              x3="-1.805927"
                              y3="3.952536"
                              z3="-0.63895"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.089098"
                              y3="3.813336"
                              z3="-0.140052"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.602651"
                              y3="3.120439"
                              z3="-1.695205"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.988402"
                              y3="1.680965"
                              z3="-0.294739"/>
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                              x3="2.920922"
                              y3="2.363885"
                              z3="-0.409214"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.534924"
                              y3="0.585915"
                              z3="-0.164696"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.416381"
                              y3="0.7417"
                              z3="-1.780213"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.41692"
                              y3="0.127794"
                              z3="1.932964"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.983606"
                              y3="0.742513"
                              z3="2.409078"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.497014"
                              y3="-2.289632"
                              z3="1.595779"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.169598"
                              y3="2.021786"
                              z3="0.000726"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2512,1.3212,-.7097;-2.3174,-.131,-.3443;-1.1219,-.6958,-.141;-.9967,-1.9972,.1647;-2.13,-2.8112,.2093;-3.3822,-2.2458,-.0132;-3.4867,-.8812,-.277;.3834,-2.462,.5107;1.6704,-1.3172,-.1957;-4.4562,-.4058,-.4353;-2.0265,-3.8727,.4404;-4.2799,-2.8666,.0329;-.91,3.3013,-.6573;-1.5215,2.2232,1.4101;.5418,-3.5278,.2869;-3.2265,1.8172,-.5412;-2.0185,1.3754,-1.7861;2.2101,-2.1079,-1.7523;3.0735,-1.5419,.945;2.9887,-1.4818,-2.2122;2.6008,-3.1249,-1.5928;1.3533,-2.1366,-2.4402;3.9247,-.9429,.5903;2.7293,-1.1415,1.9092;3.3775,-2.5947,1.0452;-2.5257,2.6785,1.5055;-1.4347,1.2661,1.9463;-.7818,2.8975,1.8607;-1.8059,3.9525,-.639;-.0891,3.8133,-.1401;-.6027,3.1204,-1.6952;1.9884,1.681,-.2947;2.9209,2.3639,-.4092;.5349,.5859,-.1647;.4164,.7417,-1.7802;.4169,.1278,1.933;.9836,.7425,2.4091;.497,-2.2896,1.5958;-1.1696,2.0218,.0007;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-0.996625"
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                        <atom elementType="C"
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                              x3="-2.129885"
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                        <atom elementType="C"
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                              x3="-3.382168"
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                              x3="-3.486722"
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                        <atom elementType="C"
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                              x3="0.383438"
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                              y3="-1.317309"
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                              x3="-4.45621"
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                        <atom elementType="H"
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                              x3="-2.026305"
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                        <atom elementType="H"
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                              x3="-4.27986"
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                              x3="-0.91003"
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                              x3="-1.52143"
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                              x3="0.541963"
                              y3="-3.527806"
                              z3="0.287079"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.226527"
                              y3="1.817168"
                              z3="-0.540878"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.018741"
                              y3="1.375631"
                              z3="-1.785998"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.210125"
                              y3="-2.107725"
                              z3="-1.752314"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.073442"
                              y3="-1.542165"
                              z3="0.94512"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.98881"
                              y3="-1.481531"
                              z3="-2.212034"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.600701"
                              y3="-3.124809"
                              z3="-1.593138"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.353369"
                              y3="-2.136135"
                              z3="-2.440271"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.924689"
                              y3="-0.943145"
                              z3="0.59057"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.729239"
                              y3="-1.141832"
                              z3="1.909443"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.377533"
                              y3="-2.594973"
                              z3="1.045247"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.525558"
                              y3="2.678864"
                              z3="1.505355"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.434849"
                              y3="1.266361"
                              z3="1.946481"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.781554"
                              y3="2.897596"
                              z3="1.860639"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.805938"
                              y3="3.952409"
                              z3="-0.639186"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.089153"
                              y3="3.813331"
                              z3="-0.140115"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.602547"
                              y3="3.120274"
                              z3="-1.695258"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.98847"
                              y3="1.680877"
                              z3="-0.294876"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.92087"
                              y3="2.363797"
                              z3="-0.4103"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.534962"
                              y3="0.585882"
                              z3="-0.164538"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.416662"
                              y3="0.741849"
                              z3="-1.780163"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.416623"
                              y3="0.127696"
                              z3="1.93324"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.983393"
                              y3="0.742287"
                              z3="2.409419"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.496913"
                              y3="-2.28932"
                              z3="1.59571"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.169594"
                              y3="2.02174"
                              z3="0.000754"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2513,1.3211,-.7096;-2.3175,-.131,-.3443;-1.1219,-.6958,-.141;-.9966,-1.9972,.1646;-2.1299,-2.8113,.2092;-3.3822,-2.2459,-.0133;-3.4867,-.8813,-.277;.3834,-2.462,.5107;1.6705,-1.3173,-.1956;-4.4562,-.4059,-.4351;-2.0263,-3.8728,.4401;-4.2799,-2.8668,.0328;-.91,3.3012,-.6574;-1.5214,2.2234,1.4101;.542,-3.5278,.2871;-3.2265,1.8172,-.5409;-2.0187,1.3756,-1.786;2.2101,-2.1077,-1.7523;3.0734,-1.5422,.9451;2.9888,-1.4815,-2.212;2.6007,-3.1248,-1.5931;1.3534,-2.1361,-2.4403;3.9247,-.9431,.5906;2.7292,-1.1418,1.9094;3.3775,-2.595,1.0452;-2.5256,2.6789,1.5054;-1.4348,1.2664,1.9465;-.7816,2.8976,1.8606;-1.8059,3.9524,-.6392;-.0892,3.8133,-.1401;-.6025,3.1203,-1.6953;1.9885,1.6809,-.2949;2.9209,2.3638,-.4103;.535,.5859,-.1645;.4167,.7418,-1.7802;.4166,.1277,1.9332;.9834,.7423,2.4094;.4969,-2.2893,1.5957;-1.1696,2.0217,.0008;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.251355"
                              y3="1.321115"
                              z3="-0.709454"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.317524"
                              y3="-0.131084"
                              z3="-0.344199"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-1.121938"
                              y3="-0.69577"
                              z3="-0.141046"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.996595"
                              y3="-1.997176"
                              z3="0.164507"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.129807"
                              y3="-2.811354"
                              z3="0.208989"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.382135"
                              y3="-2.246041"
                              z3="-0.013393"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.486755"
                              y3="-0.881398"
                              z3="-0.276932"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.38347"
                              y3="-2.462009"
                              z3="0.510735"/>
                        <atom elementType="P"
                              id="a9"
                              x3="1.670487"
                              y3="-1.317353"
                              z3="-0.195426"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-4.456268"
                              y3="-0.406043"
                              z3="-0.434912"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.026141"
                              y3="-3.872854"
                              z3="0.439766"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-4.279777"
                              y3="-2.866977"
                              z3="0.032656"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.909922"
                              y3="3.301087"
                              z3="-0.657511"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.521351"
                              y3="2.223626"
                              z3="1.41015"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.541997"
                              y3="-3.527851"
                              z3="0.287338"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.226599"
                              y3="1.817148"
                              z3="-0.540556"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.019002"
                              y3="1.375756"
                              z3="-1.785848"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.2101"
                              y3="-2.107413"
                              z3="-1.752338"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.073409"
                              y3="-1.542338"
                              z3="0.945291"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.988815"
                              y3="-1.481099"
                              z3="-2.211847"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.600619"
                              y3="-3.124574"
                              z3="-1.593515"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.353342"
                              y3="-2.135533"
                              z3="-2.440303"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.924634"
                              y3="-0.943247"
                              z3="0.590804"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.72919"
                              y3="-1.14211"
                              z3="1.90965"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.377552"
                              y3="-2.595138"
                              z3="1.045342"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.525396"
                              y3="2.679284"
                              z3="1.50533"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.434919"
                              y3="1.26663"
                              z3="1.946628"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.781295"
                              y3="2.897707"
                              z3="1.860553"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.805802"
                              y3="3.952313"
                              z3="-0.639517"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.089067"
                              y3="3.813224"
                              z3="-0.140268"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.602361"
                              y3="3.119966"
                              z3="-1.695353"/>
                        <atom elementType="C"
                              id="a32"
                              x3="1.98854"
                              y3="1.680754"
                              z3="-0.294953"/>
                        <atom elementType="O"
                              id="a33"
                              x3="2.920764"
                              y3="2.363723"
                              z3="-0.411496"/>
                        <atom elementType="Ru"
                              id="a34"
                              x3="0.534982"
                              y3="0.58582"
                              z3="-0.164331"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.416875"
                              y3="0.741856"
                              z3="-1.780032"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.416267"
                              y3="0.127518"
                              z3="1.933486"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.983102"
                              y3="0.741975"
                              z3="2.40976"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.496827"
                              y3="-2.28898"
                              z3="1.595712"/>
                        <atom elementType="N"
                              id="a39"
                              x3="-1.169607"
                              y3="2.021709"
                              z3="0.000805"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a38" order="S"/>
                        <bond atomRefs2="a9 a34" order="S"/>
                        <bond atomRefs2="a9 a18" order="S"/>
                        <bond atomRefs2="a9 a19" order="S"/>
                        <bond atomRefs2="a13 a31" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a27" order="S"/>
                        <bond atomRefs2="a14 a39" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a14 a28" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C12H21N2O2PRu">
                        <atomArray count="12 21 2 2 1 1" elementType="C H N O P Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">336.1843609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2514,1.3211,-.7095;-2.3175,-.1311,-.3442;-1.1219,-.6958,-.141;-.9966,-1.9972,.1645;-2.1298,-2.8114,.209;-3.3821,-2.246,-.0134;-3.4868,-.8814,-.2769;.3835,-2.462,.5107;1.6705,-1.3174,-.1954;-4.4563,-.406,-.4349;-2.0261,-3.8729,.4398;-4.2798,-2.867,.0327;-.9099,3.3011,-.6575;-1.5214,2.2236,1.4102;.542,-3.5279,.2873;-3.2266,1.8171,-.5406;-2.019,1.3758,-1.7858;2.2101,-2.1074,-1.7523;3.0734,-1.5423,.9453;2.9888,-1.4811,-2.2118;2.6006,-3.1246,-1.5935;1.3533,-2.1355,-2.4403;3.9246,-.9432,.5908;2.7292,-1.1421,1.9097;3.3776,-2.5951,1.0453;-2.5254,2.6793,1.5053;-1.4349,1.2666,1.9466;-.7813,2.8977,1.8606;-1.8058,3.9523,-.6395;-.0891,3.8132,-.1403;-.6024,3.12,-1.6954;1.9885,1.6808,-.295;2.9208,2.3637,-.4115;.535,.5858,-.1643;.4169,.7419,-1.78;.4163,.1275,1.9335;.9831,.742,2.4098;.4968,-2.289,1.5957;-1.1696,2.0217,.0008;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.658571301158</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.659490839998</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.660145370612</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.660694207307</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661033767385</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661217358094</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661309004800</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661380204867</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661399182397</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661407642683</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661410862103</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661412448167</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661413421294</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661414290563</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661414895800</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661415262426</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661415524984</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661415789621</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C N C C C C C P H H H C C H H H C C H H H H H H H H H H H H C O Ru H O H H N</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">0.051602 0.046238 0.077856 0.064989 -0.045600 0.007636 -0.051535 -0.180005 0.917360 0.039692 0.040425 0.041469 0.034573 0.030173 0.026826 0.024097 0.061646 -0.207820 -0.202946 0.047998 0.029949 0.049069 0.047663 0.046415 0.032835 0.007887 0.047072 0.042051 0.012605 0.042304 0.044612 0.181307 -0.056301 -1.111316 -0.050272 -0.324139 0.042165 0.071377 0.020044</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C N C C C C C P H H H C C H H H C C H H H H H H H H H H H H C O Ru H O H H N</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">5.7775 6.0000 7.2505 5.9161 6.0442 5.9525 6.0362 6.0918 14.7865 0.9804 0.9793 0.9658 5.9057 5.9131 0.9622 0.9751 0.9126 6.1664 6.1730 0.9108 0.9423 0.9060 0.9092 0.9177 0.9353 0.9843 0.8813 0.9376 0.9795 0.9291 0.9194 5.8244 8.1303 16.2549 1.1160 8.5056 0.8434 0.8746 7.5097</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 15.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 16.0000 1.0000 8.0000 1.0000 1.0000 7.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="39">0.2225 0.0000 -0.2505 0.0839 -0.0442 0.0475 -0.0362 -0.0918 0.2135 0.0196 0.0207 0.0342 0.0943 0.0869 0.0378 0.0249 0.0874 -0.1664 -0.1730 0.0892 0.0577 0.0940 0.0908 0.0823 0.0647 0.0157 0.1187 0.0624 0.0205 0.0709 0.0806 0.1756 -0.1303 -0.2549 -0.1160 -0.5056 0.1566 0.1254 -0.5097</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.8309 4.0271 3.2567 3.9987 3.8995 3.8690 3.8908 3.6751 4.2822 0.9942 0.9942 0.9826 3.8647 3.8267 0.9907 1.0011 0.9862 3.8753 3.8975 0.9867 0.9853 0.9889 0.9845 1.0120 0.9849 0.9857 1.0117 0.9962 0.9886 0.9874 0.9966 3.8591 2.4854 5.0751 1.0057 2.0161 0.9917 1.0786 3.2488</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.8309 4.0271 3.2567 3.9987 3.8995 3.8690 3.8908 3.6751 4.2822 0.9942 0.9942 0.9826 3.8647 3.8267 0.9907 1.0011 0.9862 3.8753 3.8975 0.9867 0.9853 0.9889 0.9845 1.0120 0.9849 0.9857 1.0117 0.9962 0.9886 0.9874 0.9966 3.8591 2.4854 5.0751 1.0057 2.0161 0.9917 1.0786 3.2488</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="43">1.0329 0.9269 0.9115 0.9390 1.3691 1.4230 1.3357 0.3935 1.4081 1.0406 1.4132 0.9738 1.3865 0.9713 0.9723 0.9605 0.9226 0.8033 0.9992 1.0312 0.9523 0.9555 0.9714 0.9648 0.9444 0.9505 0.9431 0.9695 0.9223 0.9599 0.9475 0.9563 0.9595 0.9498 0.9490 2.2125 1.4590 0.2326 0.8439 0.6574 0.3246 0.9672 0.1970</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="43">0 1 0 15 0 16 0 38 1 2 1 6 2 3 2 33 3 4 3 7 4 5 4 10 5 6 5 11 6 9 7 8 7 14 7 37 8 17 8 18 8 33 12 28 12 29 12 30 12 38 13 25 13 26 13 27 13 38 17 19 17 20 17 21 18 22 18 23 18 24 31 32 31 33 32 33 33 34 33 35 33 38 35 36 35 37</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="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C N C C C C C P H H H C C H H H C C H H H H H H H H H H H H C O Ru H O H H N</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">0.222525 0.000025 -0.250494 0.083866 -0.044157 0.047548 -0.036172 -0.091770 0.213495 0.019554 0.020737 0.034249 0.094332 0.086857 0.037798 0.024892 0.087387 -0.166373 -0.172979 0.089190 0.057715 0.093976 0.090752 0.082321 0.064720 0.015681 0.118721 0.062423 0.020547 0.070920 0.080554 0.175558 -0.130280 -0.254895 -0.115976 -0.505597 0.156606 0.125438 -0.509693</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="378">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="378">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="378"
                            units="nonsi:electronvolt">-2101.3805 -523.1054 -519.8445 -392.9187 -392.6821 -280.2585 -280.2070 -279.9536 -279.7822 -279.4814 -279.1943 -279.1765 -279.1399 -278.8085 -278.5423 -278.4915 -278.4891 -180.4221 -129.8171 -129.8040 -129.7492 -81.8485 -50.4125 -50.0468 -49.6730 -29.4749 -27.3288 -26.3272 -23.6493 -22.8537 -22.7580 -21.3592 -20.3087 -19.7563 -19.5767 -19.3192 -17.9390 -17.5134 -16.7041 -15.3921 -14.8895 -14.3762 -14.1831 -13.8788 -13.6815 -13.3900 -12.7145 -12.6386 -12.4833 -12.1842 -11.9784 -11.9016 -11.7838 -11.5537 -11.4114 -11.3312 -11.2557 -11.1370 -11.0220 -10.9025 -10.4853 -10.4657 -10.3738 -9.9390 -9.7135 -9.5285 -8.9944 -8.9032 -8.7409 -7.9133 -7.6113 -7.4336 -6.5378 -6.0711 -6.0180 -5.5198 -4.7263 -1.2257 -0.6689 0.6883 1.1054 1.4665 1.5416 1.7797 2.0071 2.0706 2.4208 2.6356 2.7392 2.9161 2.9830 3.1593 3.1918 3.2566 3.5254 3.6315 3.7829 3.9300 4.0964 4.1648 4.3391 4.3588 4.4668 4.5749 4.8427 4.9015 5.0255 5.5272 5.7173 5.8839 6.1593 6.3267 6.7309 6.9150 7.0748 7.2123 7.5736 8.3390 8.4863 8.7631 9.4879 9.8267 10.3030 10.3695 10.6807 10.8081 10.9405 11.3183 11.6155 11.7994 12.0359 12.1602 12.6262 13.0907 13.1749 13.4510 13.5238 13.5965 13.8340 14.0537 14.6787 14.9291 15.3751 15.4324 15.6980 15.8338 15.8990 16.0699 16.4774 16.5992 16.6844 17.0653 17.1708 17.2502 17.3135 17.5145 17.6327 17.7749 17.9074 18.0449 18.1290 18.2558 18.4187 18.5038 18.5747 18.7673 18.8844 19.0076 19.1144 19.3175 19.4073 19.4943 19.6588 19.7606 19.9180 20.0589 20.0993 20.2365 20.3560 20.6562 20.7638 21.0183 21.3398 21.5138 21.8105 21.9451 22.1643 22.4694 22.8826 23.0035 23.2903 23.7814 24.4818 24.6369 25.0488 25.6306 25.9642 26.4069 26.8326 27.4508 27.6713 27.9666 28.1048 28.5183 28.9619 29.0596 29.8598 30.0833 30.5394 31.1948 31.5307 31.8369 32.1377 32.2829 32.8403 33.1095 33.2757 33.5833 33.7336 33.9934 34.6040 34.6507 35.1699 35.7074 36.2979 36.4545 37.1125 37.4835 37.9058 38.3865 38.5757 39.6204 39.8455 40.3603 40.8327 41.1404 41.2872 41.5562 41.6185 41.9095 42.2048 42.7695 43.0653 43.6416 43.7869 44.3487 44.6267 45.0117 45.4747 45.8590 45.9989 46.1566 46.3923 46.6666 46.8620 46.9954 47.3729 47.5930 47.7364 48.0810 48.2028 48.2995 48.7550 48.8503 49.0231 49.2295 49.2857 49.4723 49.5443 49.8888 50.3646 50.5422 50.7856 50.9399 51.1805 51.2467 51.7550 51.8957 52.4889 52.7349 52.8859 53.0020 53.0972 53.4012 53.5771 53.7201 53.9579 54.3947 54.4796 54.5744 54.9036 55.1810 55.4189 55.6046 55.9235 56.0838 56.5641 56.8241 57.1266 57.7028 57.8672 58.6183 58.9618 59.2280 59.3020 59.8175 59.9434 60.5166 60.9766 61.1542 61.3700 61.7741 62.1212 62.5024 62.7717 63.9623 64.1604 64.6841 65.0720 65.5692 65.9746 66.2575 66.4974 66.6185 66.6782 66.8892 67.0111 67.1470 67.9795 68.2487 68.9558 69.6147 70.5589 71.2285 71.7033 72.3396 72.7800 73.0258 73.0406 73.3018 73.6209 73.8590 74.2820 74.3478 74.6884 75.7323 76.1503 76.9008 77.3578 78.0369 78.2358 78.8666 79.3425 79.4303 79.7895 79.9556 79.9832 80.3921 80.4247 80.5858 81.2814 81.9456 82.7275 83.5620 84.1119 84.6850 84.9061 85.6342 86.0886 86.3214 87.1572 88.2698 88.4953 92.2362 98.9107 102.6945 105.8737 1250.7438</array>
                  </list>
               </module>
            </module>
         </module>
         <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="117">0.00 0.00 0.00 0.00 0.00 0.00 50.92 56.60 77.53 87.33 101.55 145.44 158.09 173.97 190.09 199.42 205.84 213.02 215.54 231.24 233.71 249.93 255.38 263.04 274.13 290.04 301.47 344.30 356.56 373.89 391.36 418.35 443.62 472.52 477.93 485.21 545.12 558.24 583.40 615.28 636.12 654.30 699.95 717.22 734.17 750.66 755.29 775.21 780.93 782.83 810.35 829.37 853.43 884.75 900.05 922.68 927.79 957.46 980.87 1015.39 1026.59 1054.54 1059.49 1067.04 1110.00 1114.32 1152.82 1174.48 1181.22 1204.07 1217.39 1248.75 1274.11 1280.58 1295.78 1304.40 1325.36 1358.49 1386.44 1400.49 1413.73 1418.60 1426.11 1426.95 1430.94 1431.46 1451.07 1454.94 1466.53 1467.90 1480.82 1484.27 1525.70 1666.05 1686.30 1928.47 2052.82 3004.30 3009.34 3024.37 3056.63 3057.47 3060.26 3106.20 3134.74 3143.87 3145.06 3170.74 3173.24 3174.38 3183.48 3187.41 3194.95 3215.20 3231.18 3237.15 3893.23</array>
                     <matrix cols="117"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H19N2P.CO.H2O.Ru.H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2;;;/h5-7H,8-9H2,1-4H3;;1H2;;/q-1;;;+2;/p-1/rC12H21N2O2PRu/c1-14(2)8-11-6-5-7-12-9-17(3,4)18(14,16,10-15)13(11)12/h5-7,16,18H,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-2.2514,1.3211,-.7093;-2.3176,-.1311,-.3441;-1.122,-.6958,-.141;-.9966,-1.9972,.1645;-2.1298,-2.8114,.2088;-3.3821,-2.2461,-.0136;-3.4868,-.8815,-.277;.3835,-2.4621,.5109;1.6705,-1.3174,-.1953;-4.4563,-.4061,-.4349;-2.0261,-3.873,.4395;-4.2797,-2.8671,.0324;-.9097,3.301,-.6576;-1.5213,2.2238,1.4102;.5419,-3.5279,.2875;-3.2266,1.8172,-.5403;-2.0192,1.3758,-1.7857;2.2101,-2.1071,-1.7523;3.0734,-1.5424,.9455;2.9888,-1.4806,-2.2117;2.6006,-3.1243,-1.5938;1.3533,-2.135,-2.4403;3.9246,-.9432,.5911;2.7291,-1.1422,1.9099;3.3776,-2.5952,1.0455;-2.5253,2.6795,1.5054;-1.4349,1.2668,1.9467;-.7811,2.8978,1.8605;-1.8056,3.9523,-.6398;-.0889,3.8131,-.1403;-.6021,3.1197,-1.6954;1.9886,1.6806,-.2952;2.9206,2.3637,-.4131;.535,.5857,-.1641;.417,.7417,-1.7798;.416,.1273,1.9337;.9828,.7417,2.41;.4967,-2.2888,1.5958;-1.1696,2.0217,.0009;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1164.60447430</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1827.23348714</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2991.83796143</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5263.85445881</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2272.01649737</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2259.95336717</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1095.34889287</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.06322696</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">77.000019822210</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">77.000019822210</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">154.000039644420</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-98.121405570616</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-5.402261772093</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-103.523667342709</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054097003</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053981150</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053919083</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053894236</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053895148</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053899822</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053901051</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053899406</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053897463</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053897571</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053899312</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053900962</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053901573</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053901098</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053899799</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053898556</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053897845</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053897575</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="378">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="378">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="378"
                            units="nonsi:electronvolt">-2101.3301 -523.0511 -519.7351 -392.9172 -392.7567 -280.3136 -280.2362 -279.9193 -279.7973 -279.5233 -279.2592 -279.2086 -279.1814 -278.8110 -278.7728 -278.4502 -278.3439 -180.3700 -129.7676 -129.7484 -129.6975 -81.8156 -50.3801 -50.0170 -49.6403 -29.4175 -27.3484 -26.3395 -23.5066 -22.9000 -22.8146 -21.3532 -20.3452 -19.7633 -19.5902 -19.2302 -17.9800 -17.5996 -16.7319 -15.3750 -14.9586 -14.3838 -14.1628 -13.9101 -13.6820 -13.3774 -12.8215 -12.7095 -12.4801 -12.0988 -11.9428 -11.9013 -11.8093 -11.5143 -11.4029 -11.3154 -11.2085 -11.1096 -11.0027 -10.9168 -10.5089 -10.4535 -10.3236 -10.0076 -9.6725 -9.4861 -8.9961 -8.9511 -8.7787 -7.9082 -7.6759 -7.4177 -6.4894 -6.0685 -5.8918 -5.4911 -4.6652 -1.2451 -0.7799 0.7338 1.1610 1.4430 1.5597 1.8741 1.9884 2.0771 2.3936 2.5143 2.7399 2.9326 2.9905 3.1707 3.2504 3.3409 3.5674 3.6111 3.7492 3.7985 4.0226 4.1975 4.2891 4.3737 4.4676 4.6818 4.8042 4.9037 5.0304 5.4713 5.5674 5.9320 6.0775 6.3748 6.7262 6.9120 7.0794 7.2045 7.7550 8.1717 8.4109 8.6557 9.6872 9.8690 10.3176 10.4565 10.6633 10.8797 11.0739 11.2742 11.6356 11.8975 12.0948 12.1269 12.6091 12.9858 13.1362 13.2345 13.3904 13.6157 13.9365 14.2122 14.5790 14.7713 15.2794 15.4228 15.6915 15.7722 16.0337 16.1858 16.4617 16.5613 16.6541 16.9923 17.1642 17.2303 17.4344 17.5609 17.5769 17.6798 17.8382 18.0197 18.2418 18.3407 18.4664 18.5899 18.6077 18.7713 18.9053 18.9827 19.0551 19.2937 19.4101 19.5608 19.6865 19.8397 19.9198 20.1007 20.1216 20.1355 20.2083 20.5142 20.6288 20.9690 21.2352 21.5469 21.5927 21.7897 22.2006 22.4834 22.8862 23.0693 23.6183 24.0730 24.7059 24.8033 25.0001 25.3543 25.6900 26.2816 26.7821 27.2334 27.5378 27.9199 28.1619 28.4512 28.9449 29.0824 29.2945 30.2742 30.4189 31.2281 31.4684 31.7753 32.1231 32.3483 32.7381 33.0394 33.5532 33.6084 33.8956 34.1595 34.5547 34.8542 35.0981 35.4593 36.0671 36.4280 37.2969 37.6718 38.0205 38.1232 38.5864 39.6596 40.0086 40.5557 40.9251 41.1661 41.4749 41.6457 41.7182 41.8695 42.0239 42.4283 42.8374 43.4776 43.9553 44.1134 44.8715 45.1978 45.3151 45.7568 45.9870 46.2842 46.4538 46.7793 46.8724 47.1457 47.3840 47.5411 47.6501 47.9539 48.2635 48.4071 48.7228 48.8023 48.9798 49.2452 49.3473 49.5953 49.6671 49.8013 49.9681 50.4431 50.6928 50.8155 51.1514 51.2549 51.6403 51.9861 52.3096 52.6388 52.7542 52.8560 52.9287 53.4561 53.4785 53.7392 53.9447 54.2994 54.3707 54.6486 54.9499 54.9776 55.4589 55.5429 55.9296 56.1892 56.5553 56.9449 56.9657 57.6964 57.8869 58.5925 58.8956 59.0772 59.2492 59.6018 59.9814 60.5278 60.6794 60.9248 61.2304 61.8414 62.1072 62.5946 62.8095 63.9957 64.2779 64.5446 64.8457 65.4851 65.7734 66.2809 66.4476 66.5631 66.7023 66.9518 67.0237 67.2054 67.7060 68.0684 68.7451 69.5229 70.2699 71.1411 71.5302 72.2489 72.7001 72.8729 73.0807 73.2703 73.7040 73.8496 74.2477 74.4864 74.6880 75.7604 76.0068 76.9012 77.8143 78.0051 78.2784 78.9303 79.3862 79.4890 79.9721 80.0757 80.2830 80.4526 80.5331 80.8375 81.3919 81.5147 82.4887 83.5173 83.9396 84.7066 84.9720 85.5165 85.9287 86.1714 87.1220 88.2963 88.5526 91.8032 98.8038 102.7679 106.1577 1250.5119</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="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C N C C C C C P H H H C C H H H C C H H H H H H H H H H H H C O Ru H O H H N</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">0.212561 0.015180 -0.245673 0.073961 -0.042400 0.049845 -0.036176 -0.073019 0.241037 0.020966 0.021609 0.034937 0.094219 0.068615 0.051582 0.025913 0.088478 -0.166533 -0.173279 0.091140 0.056012 0.092324 0.087379 0.092070 0.059351 0.018172 0.114206 0.050302 0.020437 0.070606 0.079313 0.166185 -0.133310 -0.272591 -0.120228 -0.503517 0.153821 0.119473 -0.502969</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C N C C C C C P H H H C C H H H C C H H H H H H H H H H H H C O Ru H O H H N</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">0.050803 0.048311 0.085818 0.062865 -0.042364 0.006717 -0.045748 -0.162214 0.925804 0.040333 0.040629 0.041855 0.034201 0.024486 0.033291 0.023912 0.062330 -0.208756 -0.203374 0.048456 0.028759 0.048628 0.046232 0.048109 0.030154 0.008764 0.045214 0.037576 0.012711 0.041488 0.044568 0.176503 -0.059266 -1.121491 -0.051921 -0.337622 0.043257 0.071859 0.019123</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C N C C C C C P H H H C C H H H C C H H H H H H H H H H H H C O Ru H O H H N</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">5.7874 5.9848 7.2457 5.9260 6.0424 5.9502 6.0362 6.0730 14.7590 0.9790 0.9784 0.9651 5.9058 5.9314 0.9484 0.9741 0.9115 6.1665 6.1733 0.9089 0.9440 0.9077 0.9126 0.9079 0.9406 0.9818 0.8858 0.9497 0.9796 0.9294 0.9207 5.8338 8.1333 16.2726 1.1202 8.5035 0.8462 0.8805 7.5030</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 15.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 16.0000 1.0000 8.0000 1.0000 1.0000 7.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="39">0.2126 0.0152 -0.2457 0.0740 -0.0424 0.0498 -0.0362 -0.0730 0.2410 0.0210 0.0216 0.0349 0.0942 0.0686 0.0516 0.0259 0.0885 -0.1665 -0.1733 0.0911 0.0560 0.0923 0.0874 0.0921 0.0594 0.0182 0.1142 0.0503 0.0204 0.0706 0.0793 0.1662 -0.1333 -0.2726 -0.1202 -0.5035 0.1538 0.1195 -0.5030</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.8413 4.0109 3.2723 4.0048 3.9050 3.8690 3.8972 3.7862 4.2895 0.9942 0.9943 0.9827 3.8633 3.8088 0.9887 1.0008 0.9869 3.8822 3.8840 0.9865 0.9855 0.9867 0.9858 1.0355 0.9838 0.9871 1.0468 0.9977 0.9879 0.9875 0.9985 3.8672 2.4817 5.1058 1.0049 2.0119 0.9867 1.0139 3.2455</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.8413 4.0109 3.2723 4.0048 3.9050 3.8690 3.8972 3.7862 4.2895 0.9942 0.9943 0.9827 3.8633 3.8088 0.9887 1.0008 0.9869 3.8822 3.8840 0.9865 0.9855 0.9867 0.9858 1.0355 0.9838 0.9871 1.0468 0.9977 0.9879 0.9875 0.9985 3.8672 2.4817 5.1058 1.0049 2.0119 0.9867 1.0139 3.2455</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">-0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="42">1.0332 0.9259 0.9126 0.9423 1.3638 1.4255 1.3569 0.3892 1.4137 1.0366 1.4098 0.9737 1.3900 0.9720 0.9719 0.9635 0.9250 0.8913 1.0067 1.0362 0.9556 0.9558 0.9717 0.9657 0.9437 0.9504 0.9236 0.9698 0.9226 0.9598 0.9464 0.9570 0.9585 0.9383 0.9482 2.2074 1.4618 0.2337 0.8332 0.7073 0.3263 0.9683</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="42">0 1 0 15 0 16 0 38 1 2 1 6 2 3 2 33 3 4 3 7 4 5 4 10 5 6 5 11 6 9 7 8 7 14 7 37 8 17 8 18 8 33 12 28 12 29 12 30 12 38 13 25 13 26 13 27 13 38 17 19 17 20 17 21 18 22 18 23 18 24 31 32 31 33 32 33 33 34 33 35 33 38 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053897742</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1164.661416012528</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-38.48705 36.78680 -1.70025 -37.91034 36.70943 -1.20091 9.98427 -10.19175 -0.20748</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.09191</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.31721</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">357.36</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1164.66141601</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31953834</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01769794</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">-1164.32134719</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02053048</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31953834</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34006883</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1164.32134719</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1164.32040298</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">0.03028589</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01587541</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02067495</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06683625</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1164.32040298</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06683625</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1164.38723923</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27417679</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
