<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">7s6p5d1f 7s4p1d 4s1p 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 3s2p1d 2s1p 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 2 2 2 2 2 2 3 3 3 3 3 3 4 2 5 2 3 2 2 2 2 2 3 3 3 3 3 2 3 3 3 4 2 2 3 3 3 5 2 3 2 2 2 2 2 3 3 3 3 3</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP SD(28,MWB)</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</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="Ru"
                        id="a1"
                        x3="0.463141"
                        y3="-0.613092"
                        z3="1.884832"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.831344"
                        y3="-0.27592"
                        z3="4.086379"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.278743"
                        y3="-1.112019"
                        z3="3.916037"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.198198"
                        y3="-2.25739"
                        z3="3.064128"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.036036"
                        y3="-2.600378"
                        z3="2.453701"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.035957"
                        y3="-0.577368"
                        z3="3.383853"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.166769"
                        y3="-1.761102"
                        z3="2.621261"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.749677"
                        y3="0.637818"
                        z3="4.67798"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.242502"
                        y3="-0.828935"
                        z3="4.345608"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.085895"
                        y3="-2.864078"
                        z3="2.87528"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.087562"
                        y3="-3.460612"
                        z3="1.783049"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.871259"
                        y3="0.126411"
                        z3="3.420053"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.102831"
                        y3="-1.981003"
                        z3="2.105898"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.360966"
                        y3="0.223013"
                        z3="1.409209"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.179812"
                        y3="-0.04728"
                        z3="0.500633"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.882886"
                        y3="-0.824237"
                        z3="-0.542452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.648563"
                        y3="-1.390897"
                        z3="-0.902388"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.640265"
                        y3="-0.994364"
                        z3="-1.196185"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.651742"
                        y3="-2.178795"
                        z3="-2.057948"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.529276"
                        y3="-2.740805"
                        z3="-2.525195"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.731586"
                        y3="-2.508679"
                        z3="-1.853243"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.722468"
                        y3="-1.743737"
                        z3="-0.695294"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.54175"
                        y3="-1.168052"
                        z3="-0.16757"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.894041"
                        y3="0.265807"
                        z3="-0.003434"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.585735"
                        y3="-2.350369"
                        z3="-2.600127"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.512076"
                        y3="-3.356486"
                        z3="-3.427374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.665672"
                        y3="-2.92933"
                        z3="-2.23097"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.670708"
                        y3="-1.556995"
                        z3="-0.184472"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.559312"
                        y3="0.511297"
                        z3="0.592752"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.069203"
                        y3="0.061969"
                        z3="1.459125"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.160635"
                        y3="0.334591"
                        z3="-0.30743"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.497421"
                        y3="1.591217"
                        z3="0.787614"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.21074"
                        y3="1.172992"
                        z3="0.659551"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.797623"
                        y3="2.387399"
                        z3="0.548321"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.981932"
                        y3="3.287249"
                        z3="1.710855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.055323"
                        y3="3.3462"
                        z3="1.949308"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.471644"
                        y3="2.848549"
                        z3="2.581351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.59787"
                        y3="4.298643"
                        z3="1.531891"/>
                  <atom elementType="N"
                        id="a39"
                        x3="0.256128"
                        y3="2.827673"
                        z3="-0.561538"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.018195"
                        y3="2.082325"
                        z3="-1.759999"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.032354"
                        y3="3.804757"
                        z3="-0.565562"/>
                  <atom elementType="C"
                        id="a42"
                        x3="1.066419"
                        y3="1.415271"
                        z3="-2.397046"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-1.269524"
                        y3="2.091841"
                        z3="-2.298136"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-1.51214"
                        y3="1.406868"
                        z3="-3.486387"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-0.476598"
                        y3="0.722332"
                        z3="-4.123107"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.808226"
                        y3="0.728562"
                        z3="-3.579845"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.079724"
                        y3="1.455099"
                        z3="-1.992235"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.070406"
                        y3="2.648487"
                        z3="-1.804438"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.510298"
                        y3="1.428545"
                        z3="-3.929594"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.66698"
                        y3="0.200737"
                        z3="-5.063609"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.624197"
                        y3="0.216268"
                        z3="-4.09309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O2Ru">
                  <atomArray count="22 24 2 2 1" elementType="C H N O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.3175999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H10NO.C8H8NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2-6,9-10H,1H3;2-5,9H,1H3;1-6H;/q;-1;;+1/rC14H14NORu.C8H10NO/c1-6-15-7-4-2-3-5-8(7)17(16-6)9-10(17)12(17)14(17)13(17)11(9)17;1-7(10)9-8-5-3-2-4-6-8/h2-5,9-15H,1H3;2-6,9-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,45,44,46,43,42,34,40,39,33;29,21,20,22,19,23,15,17,16,14;2,3,6,4,7,5;1/E:(3,4)(5,6);;(1,2,3,4,5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;2.3,3.3,4.3,5.3,6.2,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3C3HHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;;s19;s20;s21;s22;s15;s29;s29;s29;s24;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:.4631,-.6131,1.8848;.8313,-.2759,4.0864;-.2787,-1.112,3.916;-.1982,-2.2574,3.0641;1.036,-2.6004,2.4537;2.036,-.5774,3.3839;2.1668,-1.7611,2.6213;.7497,.6378,4.678;-1.2425,-.8289,4.3456;-1.0859,-2.8641,2.8753;1.0876,-3.4606,1.783;2.8713,.1264,3.4201;3.1028,-1.981,2.1059;-1.361,.223,1.4092;-2.1798,-.0473,.5006;-1.8829,-.8242,-.5425;-.6486,-1.3909,-.9024;-2.6403,-.9944,-1.1962;-.6517,-2.1788,-2.0579;.5293,-2.7408,-2.5252;1.7316,-2.5087,-1.8532;1.7225,-1.7437,-.6953;.5417,-1.1681,-.1676;.894,.2658,-.0034;-1.5857,-2.3504,-2.6001;.5121,-3.3565,-3.4274;2.6657,-2.9293,-2.231;2.6707,-1.557,-.1845;-3.5593,.5113,.5928;-4.0692,.062,1.4591;-4.1606,.3346,-.3074;-3.4974,1.5912,.7876;1.2107,1.173,.6596;.7976,2.3874,.5483;.9819,3.2872,1.7109;2.0553,3.3462,1.9493;.4716,2.8485,2.5814;.5979,4.2986,1.5319;.2561,2.8277,-.5615;.0182,2.0823,-1.76;-.0324,3.8048,-.5656;1.0664,1.4153,-2.397;-1.2695,2.0918,-2.2981;-1.5121,1.4069,-3.4864;-.4766,.7223,-4.1231;.8082,.7286,-3.5798;2.0797,1.4551,-1.9922;-2.0704,2.6485,-1.8044;-2.5103,1.4285,-3.9296;-.667,.2007,-5.0636;1.6242,.2163,-4.0931;/R:/0/N:29,20,21,19,22,15,17,23,2,3,6,4,7,5,16,14,1;35,45,44,46,43,42,34,40,39,33/E:(9,10,11,12,13,14);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.8;2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1627</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">nebtsh_Ru_CH_activation_new_TS_freq_high_sp_Compound_1</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">2</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">515</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2886.0668705405 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.113e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.077 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">0.056 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.147 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX Freq EnGrad</array>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">%basis</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="4">newECP Ru "SDD" end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="o:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">freq</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">temp 333.15 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="153">0.00 0.00 0.00 0.00 0.00 0.00 -997.12 20.46 25.11 44.62 51.50 61.65 69.96 78.58 82.56 84.91 92.48 114.33 132.43 139.60 175.07 192.90 203.50 213.54 227.40 238.01 262.44 302.29 306.24 338.37 364.15 374.24 395.89 400.32 408.78 418.74 427.24 438.14 447.22 492.67 503.11 533.88 565.56 599.91 620.28 621.44 623.40 632.21 639.75 645.69 657.10 678.35 700.55 708.32 715.82 728.42 762.19 780.15 798.98 857.45 859.07 873.06 873.51 902.69 924.11 937.68 953.06 983.13 997.49 1000.20 1002.21 1004.25 1007.99 1011.32 1015.47 1019.99 1028.50 1029.51 1036.24 1038.19 1041.46 1043.28 1043.51 1045.39 1047.00 1047.87 1057.37 1080.54 1111.49 1138.32 1160.63 1163.60 1164.90 1167.85 1181.68 1186.16 1189.33 1257.28 1260.06 1279.40 1299.59 1328.80 1340.48 1340.57 1381.75 1382.50 1407.47 1412.38 1427.44 1429.81 1434.73 1449.30 1462.99 1466.50 1470.87 1480.08 1491.01 1499.44 1523.69 1533.78 1570.78 1585.17 1592.83 1603.45 1653.91 1668.76 1673.87 1679.82 1693.12 1730.54 3076.19 3079.30 3171.20 3173.58 3203.24 3205.01 3207.49 3208.11 3208.18 3222.19 3226.56 3227.95 3229.52 3233.58 3234.78 3238.31 3240.50 3243.30 3245.51 3247.58 3252.55 3585.77 3627.51</array>
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                  </module>
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               <formula concise="C22H24N2O2Ru">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.3175999999998</scalar>
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                        inline="InChI=1/C8H10NO.C8H8NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2-6,9-10H,1H3;2-5,9H,1H3;1-6H;/q;-1;;+1/rC14H14NORu.C8H10NO/c1-6-15-7-4-2-3-5-8(7)17(16-6)9-10(17)12(17)14(17)13(17)11(9)17;1-7(10)9-8-5-3-2-4-6-8/h2-5,9-15H,1H3;2-6,9-10H,1H3">
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               </formula>
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                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="515">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="515"
                            units="nonsi:electronvolt">-531.2093 -530.1460 -400.5739 -399.9347 -289.4870 -288.6376 -286.4789 -286.2888 -286.2802 -286.2206 -286.2051 -286.1242 -286.0450 -286.0329 -285.5397 -285.0312 -285.0089 -284.9798 -284.9769 -284.9479 -284.9152 -284.8592 -284.6471 -284.6004 -284.5901 -284.5519 -90.3650 -59.0649 -58.4134 -58.2528 -37.4711 -36.4919 -33.9499 -33.3834 -31.5610 -30.1427 -29.9969 -28.4690 -28.4105 -28.3627 -27.9278 -27.1049 -27.0022 -26.7892 -26.5176 -25.0297 -24.4608 -24.1411 -24.1340 -24.0245 -23.5446 -23.4499 -22.7984 -22.3868 -22.0453 -21.6298 -21.4992 -21.4617 -20.6062 -20.0939 -19.9393 -19.8875 -19.7900 -19.7014 -19.5827 -19.4718 -19.3186 -19.0653 -19.0355 -18.8788 -18.4063 -18.3262 -18.2246 -18.0852 -18.0259 -17.9978 -17.7920 -17.6917 -17.6303 -17.2214 -17.0103 -16.9558 -16.9235 -16.8515 -16.5320 -16.2351 -16.1566 -16.0710 -16.0039 -15.7951 -15.6619 -15.4760 -14.7344 -14.2583 -13.6747 -13.5903 -13.4157 -13.3403 -13.0271 -12.8989 -8.5729 -7.8630 -7.4107 -7.0227 -6.6840 -6.4650 -6.3006 -6.2165 -6.1098 -5.3826 -5.1864 -4.6481 -4.4951 -4.1154 -4.0151 -3.7042 -3.6336 -3.2049 -3.1449 -2.9507 -2.6833 -2.6127 -2.5344 -2.4344 -2.1935 -2.0420 -2.0080 -1.9375 -1.8669 -1.7795 -1.6798 -1.6299 -1.5180 -1.4360 -1.3197 -0.9897 -0.8815 -0.8482 -0.7302 -0.5162 -0.4384 -0.1354 0.0123 0.2275 0.5513 0.7256 0.8563 1.0281 1.3457 1.4040 1.6618 1.7269 1.8426 1.9586 2.0813 2.3240 2.4239 2.5746 2.6742 2.9451 3.4264 3.6818 4.0018 4.3198 4.4179 4.4918 4.5056 4.7065 4.8242 4.9092 5.2328 5.3301 5.3678 5.4145 5.8959 5.9220 6.1562 6.2724 6.3953 6.5009 6.5676 6.7057 6.9175 7.1971 7.3748 7.4421 7.5679 7.6771 7.7226 7.7806 8.0147 8.1310 8.3866 8.5161 8.5656 8.6939 8.8438 9.1434 9.3168 9.4989 9.6710 9.8273 9.9964 10.1738 10.5185 10.6656 10.7902 10.9808 11.2414 11.4583 11.4719 11.6635 11.7063 11.7660 11.8225 11.9258 12.0951 12.2353 12.3547 12.4420 12.4551 12.5509 12.6514 12.6582 12.7318 12.7700 12.9145 13.0353 13.2066 13.2267 13.3247 13.4402 13.5418 13.6502 13.7234 13.7451 13.9291 14.0472 14.1335 14.3144 14.5263 14.6100 14.6708 14.7612 14.7885 14.9460 15.1684 15.2126 15.3083 15.5379 15.7710 15.9196 15.9406 16.3368 16.4652 16.5823 16.8454 16.9720 17.4074 17.5127 17.7571 17.8218 18.0042 18.6183 18.6885 19.0650 19.1715 19.6892 19.8050 19.9598 20.3307 20.8547 21.1754 21.4315 21.7814 22.2227 22.2899 22.7657 23.1530 23.6533 24.0178 24.5651 25.0848 25.5605 25.9215 26.1065 26.3347 26.4812 26.7160 26.8576 27.0973 27.1546 27.3885 27.6110 27.6992 28.1957 28.3098 28.4293 28.5163 28.8973 29.1739 29.4099 29.6655 29.7726 29.8378 30.1162 30.3094 30.6446 31.1376 31.3469 31.5231 32.1573 32.7180 33.3327 33.6423 33.6693 34.6241 34.7663 35.1239 35.2534 35.3570 35.6683 35.7432 36.0029 36.5047 36.7445 37.1044 37.5985 37.8522 37.9896 38.5302 38.7746 39.2003 39.3865 39.5941 39.7955 39.9088 39.9658 40.1304 40.2621 40.4377 40.7731 41.0080 41.0639 41.0754 41.3112 41.5965 41.6515 41.7449 41.7982 41.8711 42.1355 42.3655 42.4172 42.5236 42.7355 42.7968 42.8335 43.0105 43.0439 43.1293 43.2400 43.3698 43.4342 43.5398 43.7110 43.7933 43.9984 44.2100 44.4848 44.7292 45.0978 45.2538 45.3752 45.6712 45.8321 46.2255 46.4393 46.7093 46.8244 47.0162 47.1421 47.2951 47.3209 47.4979 47.6819 47.7719 48.0325 48.1824 48.3125 48.4762 48.6239 48.7960 49.1694 49.4651 49.7223 49.7649 50.0633 50.1631 50.2699 50.5230 50.7459 51.0320 51.0688 51.2543 51.5588 51.5865 51.7781 52.0680 52.3722 52.6317 53.0446 53.1859 53.4322 53.5171 53.8769 53.9635 54.1006 54.2672 55.0754 55.1599 55.2267 55.5345 55.7483 55.9391 56.0309 56.5347 56.6570 56.8737 56.9682 57.2573 57.3111 57.6279 57.6722 58.0281 58.1879 58.3100 58.4561 58.6688 58.9765 59.3179 59.9673 60.1652 60.4244 60.5161 60.7200 60.9741 61.5879 61.8498 62.7264 62.8858 63.3247 63.5870 64.0100 64.2173 64.4031 64.5242 64.7581 65.5957 65.6995 65.8873 66.1378 66.3958 66.8018 67.1570 68.0862 68.3105 68.4204 68.6439 68.8424 69.1577 69.2311 69.2834 69.8262 70.2123 70.4333 70.6492 70.8528 71.1829 71.3969 71.7441 71.9198 72.3520 72.6584 72.8115 73.1086 73.4093 73.5693 73.8489 74.2485 74.8443 75.7444 76.3794 76.8445 77.4052 77.4974 77.8238 78.1651 78.7073 79.1138 79.4483 80.2898 80.5985 82.0150 82.4485 82.9182 86.3870 90.8522 90.9876 91.4275 91.6340 94.2050 94.4260 95.6388 1241.6631</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.214667 0.053064 0.087251 0.032304 0.091488 0.057200 0.033497 0.104275 0.112216 0.112897 0.119206 0.111285 0.104882 -0.343489 0.166138 -0.093602 0.139370 0.172874 -0.010456 0.003396 0.025581 -0.051905 -0.283260 0.351089 0.041569 0.080709 0.070755 0.055490 -0.027909 0.128427 0.083478 0.106356 -0.312105 0.172278 -0.031195 0.137541 0.126632 0.098937 -0.093468 -0.000790 0.205645 0.019274 -0.002689 -0.047348 0.023556 -0.017823 0.050422 0.037710 0.070862 0.073674 0.069380</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="51">-0.583092 0.063799 0.111540 0.083428 0.124347 0.106071 0.073023 0.077533 0.082603 0.081547 0.083935 0.081002 0.077126 -0.065818 0.143991 0.080359 0.046438 0.115514 -0.026541 0.034051 -0.011064 0.016347 -0.102613 0.138594 0.049616 0.062287 0.058701 0.050860 -0.060416 0.082759 0.054848 0.071717 0.012027 0.179482 -0.051392 0.087514 0.081102 0.065108 0.107601 -0.025942 0.129781 -0.020439 -0.033544 -0.010037 0.008388 0.004395 0.049228 0.044927 0.055750 0.057549 0.056010</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">16.2147 5.9469 5.9127 5.9677 5.9085 5.9428 5.9665 0.8957 0.8878 0.8871 0.8808 0.8887 0.8951 8.3435 5.8339 7.0936 5.8606 0.8271 6.0105 5.9966 5.9744 6.0519 6.2833 0.6489 0.9584 0.9193 0.9292 0.9445 6.0279 0.8716 0.9165 0.8936 8.3121 5.8277 6.0312 0.8625 0.8734 0.9011 7.0935 6.0008 0.7944 5.9807 6.0027 6.0473 5.9764 6.0178 0.9496 0.9623 0.9291 0.9263 0.9306</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">16.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 6.0000 7.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 7.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2147 0.0531 0.0873 0.0323 0.0915 0.0572 0.0335 0.1043 0.1122 0.1129 0.1192 0.1113 0.1049 -0.3435 0.1661 -0.0936 0.1394 0.1729 -0.0105 0.0034 0.0256 -0.0519 -0.2833 0.3511 0.0416 0.0807 0.0708 0.0555 -0.0279 0.1284 0.0835 0.1064 -0.3121 0.1723 -0.0312 0.1375 0.1266 0.0989 -0.0935 -0.0008 0.2056 0.0193 -0.0027 -0.0473 0.0236 -0.0178 0.0504 0.0377 0.0709 0.0737 0.0694</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">5.0531 3.7899 3.7688 3.8197 3.7612 3.7873 3.8207 0.9822 0.9796 0.9803 0.9800 0.9776 0.9835 2.2171 4.1041 3.3201 3.9704 0.9874 3.8318 3.8674 3.8129 3.9474 3.6477 0.9256 0.9945 0.9805 0.9818 0.9851 3.8933 0.9861 0.9949 0.9939 2.2060 4.1199 3.8840 0.9838 0.9926 0.9954 3.3704 3.8192 0.9644 3.8815 3.8683 3.8849 3.8308 3.8887 0.9931 0.9940 0.9811 0.9815 0.9843</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">5.0531 3.7899 3.7688 3.8197 3.7612 3.7873 3.8207 0.9822 0.9796 0.9803 0.9800 0.9776 0.9835 2.2171 4.1041 3.3201 3.9704 0.9874 3.8318 3.8674 3.8129 3.9474 3.6477 0.9256 0.9945 0.9805 0.9818 0.9851 3.8933 0.9861 0.9949 0.9939 2.2060 4.1199 3.8840 0.9838 0.9926 0.9954 3.3704 3.8192 0.9644 3.8815 3.8683 3.8849 3.8308 3.8887 0.9931 0.9940 0.9811 0.9815 0.9843</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 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="60">0.4224 0.4670 0.6547 0.5504 0.5915 0.5334 0.5232 0.6490 0.2905 1.2252 1.0785 0.9880 1.0580 0.9810 1.0959 0.9812 1.1163 0.9768 1.1212 0.9806 0.9866 1.5101 1.2980 1.0759 1.0354 0.8956 1.3764 1.2889 1.3989 0.9788 1.3412 0.9762 1.4196 0.9863 1.3038 0.9716 0.2551 0.4890 0.9309 0.9551 0.9365 1.3176 1.0730 1.4933 0.9271 0.9261 0.9484 0.8888 0.8957 1.3634 1.3825 1.3959 0.9885 1.3839 0.9929 1.3875 0.9808 1.3844 0.9873 0.9771</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="60">0 1 0 2 0 3 0 4 0 5 0 6 0 13 0 22 0 32 1 2 1 5 1 7 2 3 2 8 3 4 3 9 4 6 4 10 5 6 5 11 6 12 13 14 14 15 14 28 15 16 15 17 16 18 16 22 18 19 18 24 19 20 19 25 20 21 20 26 21 22 21 27 22 23 23 32 28 29 28 30 28 31 32 33 33 34 33 38 34 35 34 36 34 37 38 39 38 40 39 41 39 42 41 45 41 46 42 43 42 47 43 44 43 48 44 45 44 49 45 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.074084526</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1205.151451780241</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-26.42137 25.52822 -0.89314 35.41081 -34.09586 1.31495 -106.34266 106.31541 -0.02725</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.58983</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.04102</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">333.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">449.52</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1205.15145178</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.41637171</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02755152</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00158253</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00158253</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1204.70436350</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03071657</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.41637171</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.44708828</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1204.70436350</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00105505</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1204.70330845</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">0.04907324</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01879831</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02375785</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.09162940</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1204.70330845</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.09162940</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1204.79493785</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.35651393</scalar>
               </module>
            </module>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">7s7p5d1f 11s6p2d1f 5s1p 11s6p2d1f 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">6s4p3d1f 5s3p2d1f 3s1p 5s3p2d1f 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 2 2 2 2 2 2 3 3 3 3 3 3 4 2 5 2 3 2 2 2 2 2 3 3 3 3 3 2 3 3 3 4 2 2 3 3 3 5 2 3 2 2 2 2 2 3 3 3 3 3</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP SD(28,MWB)</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</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="Ru"
                        id="a1"
                        x3="0.463141"
                        y3="-0.613092"
                        z3="1.884832"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.831344"
                        y3="-0.27592"
                        z3="4.086379"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.278743"
                        y3="-1.112019"
                        z3="3.916037"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.198198"
                        y3="-2.25739"
                        z3="3.064128"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.036036"
                        y3="-2.600378"
                        z3="2.453701"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.035957"
                        y3="-0.577368"
                        z3="3.383853"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.166769"
                        y3="-1.761102"
                        z3="2.621261"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.749677"
                        y3="0.637818"
                        z3="4.67798"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.242502"
                        y3="-0.828935"
                        z3="4.345608"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.085895"
                        y3="-2.864078"
                        z3="2.87528"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.087562"
                        y3="-3.460612"
                        z3="1.783049"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.871259"
                        y3="0.126411"
                        z3="3.420053"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.102831"
                        y3="-1.981003"
                        z3="2.105898"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.360966"
                        y3="0.223013"
                        z3="1.409209"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.179812"
                        y3="-0.04728"
                        z3="0.500633"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.882886"
                        y3="-0.824237"
                        z3="-0.542452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.648563"
                        y3="-1.390897"
                        z3="-0.902388"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.640265"
                        y3="-0.994364"
                        z3="-1.196185"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.651742"
                        y3="-2.178795"
                        z3="-2.057948"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.529276"
                        y3="-2.740805"
                        z3="-2.525195"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.731586"
                        y3="-2.508679"
                        z3="-1.853243"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.722468"
                        y3="-1.743737"
                        z3="-0.695294"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.54175"
                        y3="-1.168052"
                        z3="-0.16757"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.894041"
                        y3="0.265807"
                        z3="-0.003434"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.585735"
                        y3="-2.350369"
                        z3="-2.600127"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.512076"
                        y3="-3.356486"
                        z3="-3.427374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.665672"
                        y3="-2.92933"
                        z3="-2.23097"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.670708"
                        y3="-1.556995"
                        z3="-0.184472"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.559312"
                        y3="0.511297"
                        z3="0.592752"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.069203"
                        y3="0.061969"
                        z3="1.459125"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.160635"
                        y3="0.334591"
                        z3="-0.30743"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.497421"
                        y3="1.591217"
                        z3="0.787614"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.21074"
                        y3="1.172992"
                        z3="0.659551"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.797623"
                        y3="2.387399"
                        z3="0.548321"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.981932"
                        y3="3.287249"
                        z3="1.710855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.055323"
                        y3="3.3462"
                        z3="1.949308"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.471644"
                        y3="2.848549"
                        z3="2.581351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.59787"
                        y3="4.298643"
                        z3="1.531891"/>
                  <atom elementType="N"
                        id="a39"
                        x3="0.256128"
                        y3="2.827673"
                        z3="-0.561538"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.018195"
                        y3="2.082325"
                        z3="-1.759999"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.032354"
                        y3="3.804757"
                        z3="-0.565562"/>
                  <atom elementType="C"
                        id="a42"
                        x3="1.066419"
                        y3="1.415271"
                        z3="-2.397046"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-1.269524"
                        y3="2.091841"
                        z3="-2.298136"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-1.51214"
                        y3="1.406868"
                        z3="-3.486387"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-0.476598"
                        y3="0.722332"
                        z3="-4.123107"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.808226"
                        y3="0.728562"
                        z3="-3.579845"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.079724"
                        y3="1.455099"
                        z3="-1.992235"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.070406"
                        y3="2.648487"
                        z3="-1.804438"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.510298"
                        y3="1.428545"
                        z3="-3.929594"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.66698"
                        y3="0.200737"
                        z3="-5.063609"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.624197"
                        y3="0.216268"
                        z3="-4.09309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O2Ru">
                  <atomArray count="22 24 2 2 1" elementType="C H N O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.3175999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H10NO.C8H8NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2-6,9-10H,1H3;2-5,9H,1H3;1-6H;/q;-1;;+1/rC14H14NORu.C8H10NO/c1-6-15-7-4-2-3-5-8(7)17(16-6)9-10(17)12(17)14(17)13(17)11(9)17;1-7(10)9-8-5-3-2-4-6-8/h2-5,9-15H,1H3;2-6,9-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,45,44,46,43,42,34,40,39,33;29,21,20,22,19,23,15,17,16,14;2,3,6,4,7,5;1/E:(3,4)(5,6);;(1,2,3,4,5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;2.3,3.3,4.3,5.3,6.2,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3C3HHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;;s19;s20;s21;s22;s15;s29;s29;s29;s24;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:.4631,-.6131,1.8848;.8313,-.2759,4.0864;-.2787,-1.112,3.916;-.1982,-2.2574,3.0641;1.036,-2.6004,2.4537;2.036,-.5774,3.3839;2.1668,-1.7611,2.6213;.7497,.6378,4.678;-1.2425,-.8289,4.3456;-1.0859,-2.8641,2.8753;1.0876,-3.4606,1.783;2.8713,.1264,3.4201;3.1028,-1.981,2.1059;-1.361,.223,1.4092;-2.1798,-.0473,.5006;-1.8829,-.8242,-.5425;-.6486,-1.3909,-.9024;-2.6403,-.9944,-1.1962;-.6517,-2.1788,-2.0579;.5293,-2.7408,-2.5252;1.7316,-2.5087,-1.8532;1.7225,-1.7437,-.6953;.5417,-1.1681,-.1676;.894,.2658,-.0034;-1.5857,-2.3504,-2.6001;.5121,-3.3565,-3.4274;2.6657,-2.9293,-2.231;2.6707,-1.557,-.1845;-3.5593,.5113,.5928;-4.0692,.062,1.4591;-4.1606,.3346,-.3074;-3.4974,1.5912,.7876;1.2107,1.173,.6596;.7976,2.3874,.5483;.9819,3.2872,1.7109;2.0553,3.3462,1.9493;.4716,2.8485,2.5814;.5979,4.2986,1.5319;.2561,2.8277,-.5615;.0182,2.0823,-1.76;-.0324,3.8048,-.5656;1.0664,1.4153,-2.397;-1.2695,2.0918,-2.2981;-1.5121,1.4069,-3.4864;-.4766,.7223,-4.1231;.8082,.7286,-3.5798;2.0797,1.4551,-1.9922;-2.0704,2.6485,-1.8044;-2.5103,1.4285,-3.9296;-.667,.2007,-5.0636;1.6242,.2163,-4.0931;/R:/0/N:29,20,21,19,22,15,17,23,2,3,6,4,7,5,16,14,1;35,45,44,46,43,42,34,40,39,33/E:(9,10,11,12,13,14);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.8;2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1627</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">nebtsh_Ru_CH_activation_new_TS_freq_high_sp_Compound_2</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">2</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">990</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2886.0668705405 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">5.074e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.210 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">0.096 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.312 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">PBE0 D4 def2-TZVP def2/J TightSCF defgrid3 RIJCOSX SP</array>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">%basis</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="4">newECP Ru "SDD" end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="o:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1,2-DICHLOROETHANE"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.1">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.463141"
                        y3="-0.613092"
                        z3="1.884832"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.831344"
                        y3="-0.27592"
                        z3="4.086379"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.278743"
                        y3="-1.112019"
                        z3="3.916037"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.198198"
                        y3="-2.25739"
                        z3="3.064128"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.036036"
                        y3="-2.600378"
                        z3="2.453701"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.035957"
                        y3="-0.577368"
                        z3="3.383853"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.166769"
                        y3="-1.761102"
                        z3="2.621261"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.749677"
                        y3="0.637818"
                        z3="4.67798"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.242502"
                        y3="-0.828935"
                        z3="4.345608"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.085895"
                        y3="-2.864078"
                        z3="2.87528"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.087562"
                        y3="-3.460612"
                        z3="1.783049"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.871259"
                        y3="0.126411"
                        z3="3.420053"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.102831"
                        y3="-1.981003"
                        z3="2.105898"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.360966"
                        y3="0.223013"
                        z3="1.409209"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.179812"
                        y3="-0.04728"
                        z3="0.500633"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.882886"
                        y3="-0.824237"
                        z3="-0.542452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.648563"
                        y3="-1.390897"
                        z3="-0.902388"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.640265"
                        y3="-0.994364"
                        z3="-1.196185"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.651742"
                        y3="-2.178795"
                        z3="-2.057948"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.529276"
                        y3="-2.740805"
                        z3="-2.525195"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.731586"
                        y3="-2.508679"
                        z3="-1.853243"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.722468"
                        y3="-1.743737"
                        z3="-0.695294"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.54175"
                        y3="-1.168052"
                        z3="-0.16757"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.894041"
                        y3="0.265807"
                        z3="-0.003434"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.585735"
                        y3="-2.350369"
                        z3="-2.600127"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.512076"
                        y3="-3.356486"
                        z3="-3.427374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.665672"
                        y3="-2.92933"
                        z3="-2.23097"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.670708"
                        y3="-1.556995"
                        z3="-0.184472"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.559312"
                        y3="0.511297"
                        z3="0.592752"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.069203"
                        y3="0.061969"
                        z3="1.459125"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.160635"
                        y3="0.334591"
                        z3="-0.30743"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.497421"
                        y3="1.591217"
                        z3="0.787614"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.21074"
                        y3="1.172992"
                        z3="0.659551"/>
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                        id="a34"
                        x3="0.797623"
                        y3="2.387399"
                        z3="0.548321"/>
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                        id="a35"
                        x3="0.981932"
                        y3="3.287249"
                        z3="1.710855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.055323"
                        y3="3.3462"
                        z3="1.949308"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.471644"
                        y3="2.848549"
                        z3="2.581351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.59787"
                        y3="4.298643"
                        z3="1.531891"/>
                  <atom elementType="N"
                        id="a39"
                        x3="0.256128"
                        y3="2.827673"
                        z3="-0.561538"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.018195"
                        y3="2.082325"
                        z3="-1.759999"/>
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                        id="a41"
                        x3="-0.032354"
                        y3="3.804757"
                        z3="-0.565562"/>
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                        id="a42"
                        x3="1.066419"
                        y3="1.415271"
                        z3="-2.397046"/>
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                        id="a43"
                        x3="-1.269524"
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                        z3="-2.298136"/>
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                        id="a44"
                        x3="-1.51214"
                        y3="1.406868"
                        z3="-3.486387"/>
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                        id="a45"
                        x3="-0.476598"
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                        z3="-4.123107"/>
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                        id="a46"
                        x3="0.808226"
                        y3="0.728562"
                        z3="-3.579845"/>
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                        id="a47"
                        x3="2.079724"
                        y3="1.455099"
                        z3="-1.992235"/>
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                        id="a48"
                        x3="-2.070406"
                        y3="2.648487"
                        z3="-1.804438"/>
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                        id="a49"
                        x3="-2.510298"
                        y3="1.428545"
                        z3="-3.929594"/>
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                        id="a50"
                        x3="-0.66698"
                        y3="0.200737"
                        z3="-5.063609"/>
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                        id="a51"
                        x3="1.624197"
                        y3="0.216268"
                        z3="-4.09309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O2Ru">
                  <atomArray count="22 24 2 2 1" elementType="C H N O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.3175999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H10NO.C8H8NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2-6,9-10H,1H3;2-5,9H,1H3;1-6H;/q;-1;;+1/rC14H14NORu.C8H10NO/c1-6-15-7-4-2-3-5-8(7)17(16-6)9-10(17)12(17)14(17)13(17)11(9)17;1-7(10)9-8-5-3-2-4-6-8/h2-5,9-15H,1H3;2-6,9-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,45,44,46,43,42,34,40,39,33;29,21,20,22,19,23,15,17,16,14;2,3,6,4,7,5;1/E:(3,4)(5,6);;(1,2,3,4,5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;2.3,3.3,4.3,5.3,6.2,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3C3HHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;;s19;s20;s21;s22;s15;s29;s29;s29;s24;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:.4631,-.6131,1.8848;.8313,-.2759,4.0864;-.2787,-1.112,3.916;-.1982,-2.2574,3.0641;1.036,-2.6004,2.4537;2.036,-.5774,3.3839;2.1668,-1.7611,2.6213;.7497,.6378,4.678;-1.2425,-.8289,4.3456;-1.0859,-2.8641,2.8753;1.0876,-3.4606,1.783;2.8713,.1264,3.4201;3.1028,-1.981,2.1059;-1.361,.223,1.4092;-2.1798,-.0473,.5006;-1.8829,-.8242,-.5425;-.6486,-1.3909,-.9024;-2.6403,-.9944,-1.1962;-.6517,-2.1788,-2.0579;.5293,-2.7408,-2.5252;1.7316,-2.5087,-1.8532;1.7225,-1.7437,-.6953;.5417,-1.1681,-.1676;.894,.2658,-.0034;-1.5857,-2.3504,-2.6001;.5121,-3.3565,-3.4274;2.6657,-2.9293,-2.231;2.6707,-1.557,-.1845;-3.5593,.5113,.5928;-4.0692,.062,1.4591;-4.1606,.3346,-.3074;-3.4974,1.5912,.7876;1.2107,1.173,.6596;.7976,2.3874,.5483;.9819,3.2872,1.7109;2.0553,3.3462,1.9493;.4716,2.8485,2.5814;.5979,4.2986,1.5319;.2561,2.8277,-.5615;.0182,2.0823,-1.76;-.0324,3.8048,-.5656;1.0664,1.4153,-2.397;-1.2695,2.0918,-2.2981;-1.5121,1.4069,-3.4864;-.4766,.7223,-4.1231;.8082,.7286,-3.5798;2.0797,1.4551,-1.9922;-2.0704,2.6485,-1.8044;-2.5103,1.4285,-3.9296;-.667,.2007,-5.0636;1.6242,.2163,-4.0931;/R:/0/N:29,20,21,19,22,15,17,23,2,3,6,4,7,5,16,14,1;35,45,44,46,43,42,34,40,39,33/E:(9,10,11,12,13,14);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.8;2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.1250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4448</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">Ru C H O N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.0700 1.8500 1.2000 2.1140 1.8900</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1,2-DICHLOROETHANE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4448</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4425</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">45.8600</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2801</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2657.7113</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1372.9570</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1206.51506869</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2886.06687054</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4092.58193923</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7366.55992766</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3273.97798843</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.23539381</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2346.17118703</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1139.65611834</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05866590</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">99.999992741858</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">99.999992741858</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">199.999985483716</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-120.679556978441</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.883773293901</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-127.563330272342</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="990">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989</array>
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                            dictRef="cc:energy"
                            size="990"
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                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">0.223408 -0.121871 -0.071499 -0.122980 -0.060582 -0.068853 -0.155871 0.187760 0.178671 0.183867 0.181417 0.181325 0.183179 -0.442372 0.431107 -0.137959 0.244174 0.293675 -0.315566 -0.043483 -0.217898 -0.175067 0.020148 0.210916 0.159040 0.170502 0.161437 0.178239 -0.420216 0.189321 0.174773 0.179644 -0.341523 0.444991 -0.409216 0.195824 0.197593 0.184138 -0.142848 0.268389 0.322082 -0.288163 -0.311228 -0.102290 -0.173265 -0.059676 0.173926 0.167110 0.166736 0.164349 0.164686</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="51">0.318461 -0.112252 -0.089018 -0.120511 -0.093628 -0.102394 -0.119012 0.180475 0.183174 0.183206 0.185435 0.183741 0.181030 0.152290 -0.384446 0.254224 -0.174763 0.238869 -0.103824 -0.108425 -0.139698 -0.119954 -0.226065 0.242823 0.167773 0.164933 0.161358 0.169015 -0.235603 0.161076 0.148131 0.157221 0.190539 -0.334225 -0.217964 0.168534 0.166356 0.154985 0.276710 -0.191658 0.248387 -0.104722 -0.101660 -0.131265 -0.126419 -0.124945 0.169144 0.167406 0.162437 0.161685 0.163033</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">15.7766 6.1219 6.0715 6.1230 6.0606 6.0689 6.1559 0.8122 0.8213 0.8161 0.8186 0.8187 0.8168 8.4424 5.5689 7.1380 5.7558 0.7063 6.3156 6.0435 6.2179 6.1751 5.9799 0.7891 0.8410 0.8295 0.8386 0.8218 6.4202 0.8107 0.8252 0.8204 8.3415 5.5550 6.4092 0.8042 0.8024 0.8159 7.1428 5.7316 0.6779 6.2882 6.3112 6.1023 6.1733 6.0597 0.8261 0.8329 0.8333 0.8357 0.8353</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">16.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 6.0000 7.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 7.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">0.2234 -0.1219 -0.0715 -0.1230 -0.0606 -0.0689 -0.1559 0.1878 0.1787 0.1839 0.1814 0.1813 0.1832 -0.4424 0.4311 -0.1380 0.2442 0.2937 -0.3156 -0.0435 -0.2179 -0.1751 0.0201 0.2109 0.1590 0.1705 0.1614 0.1782 -0.4202 0.1893 0.1748 0.1796 -0.3415 0.4450 -0.4092 0.1958 0.1976 0.1841 -0.1428 0.2684 0.3221 -0.2882 -0.3112 -0.1023 -0.1733 -0.0597 0.1739 0.1671 0.1667 0.1643 0.1647</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">4.8794 3.8073 3.8403 3.8489 3.9138 3.8383 3.8530 0.9593 0.9654 0.9564 0.9593 0.9590 0.9660 2.0421 3.8810 3.3846 3.9070 0.9201 3.9678 3.8116 3.9313 4.0474 3.5283 1.0726 0.9756 0.9556 0.9616 0.9437 3.8948 0.9571 0.9678 0.9641 2.0657 3.8865 3.8915 0.9574 0.9568 0.9663 3.4141 3.6059 0.8958 4.0703 4.0412 3.8571 3.9153 3.8252 0.9749 0.9700 0.9580 0.9602 0.9612</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">4.8794 3.8073 3.8403 3.8489 3.9138 3.8383 3.8530 0.9593 0.9654 0.9564 0.9593 0.9590 0.9660 2.0421 3.8810 3.3846 3.9070 0.9201 3.9678 3.8116 3.9313 4.0474 3.5283 1.0726 0.9756 0.9556 0.9616 0.9437 3.8948 0.9571 0.9678 0.9641 2.0657 3.8865 3.8915 0.9574 0.9568 0.9663 3.4141 3.6059 0.8958 4.0703 4.0412 3.8571 3.9153 3.8252 0.9749 0.9700 0.9580 0.9602 0.9612</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 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="62">0.3922 0.4377 0.5723 0.5281 0.5497 0.4693 0.5080 0.5395 0.1482 0.3306 1.2746 1.1192 0.9546 1.1154 0.9629 1.2074 0.9391 1.1636 0.9441 1.2034 0.9575 0.9546 1.4405 1.3204 0.9960 1.0509 0.8713 1.3530 1.3428 1.4059 0.9807 1.3331 0.9695 1.4203 0.9785 1.3752 0.9480 0.2576 -0.1615 0.4914 0.9300 0.9667 0.9397 1.2537 1.0179 1.5242 0.9250 0.9220 0.9573 0.8502 0.8541 1.3482 1.3695 1.4114 0.9723 1.3955 0.9782 1.3788 0.9698 1.3731 0.9688 0.9599</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="62">0 1 0 2 0 3 0 4 0 5 0 6 0 13 0 22 0 23 0 32 1 2 1 5 1 7 2 3 2 8 3 4 3 9 4 6 4 10 5 6 5 11 6 12 13 14 14 15 14 28 15 16 15 17 16 18 16 22 18 19 18 24 19 20 19 25 20 21 20 26 21 22 21 27 22 23 22 32 23 32 28 29 28 30 28 31 32 33 33 34 33 38 34 35 34 36 34 37 38 39 38 40 39 41 39 42 41 45 41 46 42 43 42 47 43 44 43 48 44 45 44 49 45 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.070894282</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1206.585962971634</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-26.42137 25.19235 -1.22901 35.41081 -33.43343 1.97738 -106.34266 106.96091 0.61825</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.40889</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.12290</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
