<?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="0.505326"
                        y3="-0.687818"
                        z3="1.808102"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.877604"
                        y3="-0.480229"
                        z3="3.467674"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.586568"
                        y3="-0.522382"
                        z3="4.061184"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.269581"
                        y3="-1.548196"
                        z3="3.70595"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.137735"
                        y3="-2.560927"
                        z3="2.772617"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.336927"
                        y3="-1.512005"
                        z3="2.617506"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.460064"
                        y3="-2.551896"
                        z3="2.26504"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.529658"
                        y3="0.384072"
                        z3="3.652171"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.264953"
                        y3="0.278235"
                        z3="4.723977"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.311299"
                        y3="-1.550528"
                        z3="4.049216"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.574021"
                        y3="-3.331802"
                        z3="2.45178"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.338306"
                        y3="-1.439671"
                        z3="2.190384"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.759849"
                        y3="-3.296197"
                        z3="1.530837"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.408136"
                        y3="-0.197893"
                        z3="1.179046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.054039"
                        y3="-0.597418"
                        z3="0.184534"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.493005"
                        y3="-1.226418"
                        z3="-0.854383"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.140751"
                        y3="-1.477175"
                        z3="-1.121172"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.123267"
                        y3="-1.536188"
                        z3="-1.57644"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.157155"
                        y3="-2.236232"
                        z3="-2.255914"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.482488"
                        y3="-2.476957"
                        z3="-2.605738"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.535134"
                        y3="-1.947764"
                        z3="-1.845097"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.234736"
                        y3="-1.209242"
                        z3="-0.7183"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.897519"
                        y3="-0.973406"
                        z3="-0.30361"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.824492"
                        y3="0.22906"
                        z3="0.063659"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.64591"
                        y3="-2.636589"
                        z3="-2.877842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.691973"
                        y3="-3.076884"
                        z3="-3.499727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.569809"
                        y3="-2.107694"
                        z3="-2.137612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.0449"
                        y3="-0.766931"
                        z3="-0.135359"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.527776"
                        y3="-0.381346"
                        z3="0.148227"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.975818"
                        y3="-0.853304"
                        z3="1.031169"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.99653"
                        y3="-0.780085"
                        z3="-0.764012"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.742344"
                        y3="0.700317"
                        z3="0.213668"/>
                  <atom elementType="O"
                        id="a33"
                        x3="0.923133"
                        y3="1.331305"
                        z3="0.896793"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.369084"
                        y3="2.468959"
                        z3="0.886137"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.44237"
                        y3="3.290251"
                        z3="2.122905"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.499217"
                        y3="3.368616"
                        z3="2.427945"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.08676"
                        y3="2.738341"
                        z3="2.912168"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.00681"
                        y3="4.297908"
                        z3="2.023113"/>
                  <atom elementType="N"
                        id="a39"
                        x3="-0.225814"
                        y3="2.968207"
                        z3="-0.178961"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.489885"
                        y3="2.321523"
                        z3="-1.430454"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.593676"
                        y3="3.902146"
                        z3="-0.084424"/>
                  <atom elementType="C"
                        id="a42"
                        x3="0.525895"
                        y3="1.704847"
                        z3="-2.159255"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-1.799549"
                        y3="2.390614"
                        z3="-1.929232"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-2.08773"
                        y3="1.812908"
                        z3="-3.170894"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-1.085314"
                        y3="1.166316"
                        z3="-3.891867"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.220799"
                        y3="1.109962"
                        z3="-3.388522"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.548399"
                        y3="1.69995"
                        z3="-1.778522"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.57269"
                        y3="2.918862"
                        z3="-1.373033"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.093317"
                        y3="1.911428"
                        z3="-3.594599"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.305114"
                        y3="0.725833"
                        z3="-4.866728"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.008718"
                        y3="0.638044"
                        z3="-3.971818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" 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 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" 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 a46" order="S"/>
                  <bond atomRefs2="a42 a47" 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=1/2C8H9NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2*2-6,9H,1H3;1-6H;/q2*-1;;+2/rC22H24N2O2Ru/c1-12(23-14-8-4-3-5-9-14)25-27(16-11-7-6-10-15(16)24-13(2)26-27)17-18(27)20(27)22(27)21(27)19(17)27/h3-11,16-24H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,21,20,22,19,23,15,17,16,14;35,45,44,46,43,42,34,40,39,33;2,3,6,4,7,5;1/E:2*(3,4)(5,6);(1,2,3,4,5,6);/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3CHHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;s23;s19;s20;s21;s22;s15;s29;s29;s29;s1;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:.5053,-.6878,1.8081;1.8776,-.4802,3.4677;.5866,-.5224,4.0612;-.2696,-1.5482,3.706;.1377,-2.5609,2.7726;2.3369,-1.512,2.6175;1.4601,-2.5519,2.265;2.5297,.3841,3.6522;.265,.2782,4.724;-1.3113,-1.5505,4.0492;-.574,-3.3318,2.4518;3.3383,-1.4397,2.1904;1.7598,-3.2962,1.5308;-1.4081,-.1979,1.179;-2.054,-.5974,.1845;-1.493,-1.2264,-.8544;-.1408,-1.4772,-1.1212;-2.1233,-1.5362,-1.5764;.1572,-2.2362,-2.2559;1.4825,-2.477,-2.6057;2.5351,-1.9478,-1.8451;2.2347,-1.2092,-.7183;.8975,-.9734,-.3036;.8245,.2291,.0637;-.6459,-2.6366,-2.8778;1.692,-3.0769,-3.4997;3.5698,-2.1077,-2.1376;3.0449,-.7669,-.1354;-3.5278,-.3813,.1482;-3.9758,-.8533,1.0312;-3.9965,-.7801,-.764;-3.7423,.7003,.2137;.9231,1.3313,.8968;.3691,2.469,.8861;.4424,3.2903,2.1229;1.4992,3.3686,2.4279;-.0868,2.7383,2.9122;-.0068,4.2979,2.0231;-.2258,2.9682,-.179;-.4899,2.3215,-1.4305;-.5937,3.9021,-.0844;.5259,1.7048,-2.1593;-1.7995,2.3906,-1.9292;-2.0877,1.8129,-3.1709;-1.0853,1.1663,-3.8919;.2208,1.11,-3.3885;1.5484,1.7,-1.7785;-2.5727,2.9189,-1.373;-3.0933,1.9114,-3.5946;-1.3051,.7258,-4.8667;1.0087,.638,-3.9718;/R:/0/N:35,29,45,44,46,20,21,43,42,19,22,34,15,40,17,23,2,3,6,4,7,5,39,16,33,14,1/E:(4,5)(8,9)(17,18,19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,27.9</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">ieip_Ru_CH_activation_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">2878.2155761611 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">2.213e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.042 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">0.021 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.065 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 -147.77 -48.91 -13.27 26.23 43.27 50.92 69.22 86.54 99.98 104.73 115.50 128.01 143.44 174.67 201.00 207.45 210.38 215.29 229.40 252.79 284.30 297.79 319.68 362.55 366.39 381.89 393.28 400.40 410.39 414.78 427.85 446.90 466.13 503.89 506.61 554.10 568.12 607.76 618.70 620.43 626.33 629.55 634.19 640.41 641.96 643.13 680.21 690.77 719.49 754.62 779.04 781.77 823.96 852.05 865.89 869.98 894.35 901.55 926.50 948.83 952.54 983.51 1000.98 1003.93 1004.72 1008.06 1013.19 1016.78 1017.66 1021.27 1032.52 1040.35 1041.62 1045.08 1046.84 1048.04 1051.28 1052.27 1056.75 1062.75 1065.66 1097.84 1108.57 1127.88 1166.05 1174.78 1175.53 1181.59 1182.67 1187.59 1215.81 1249.15 1254.28 1286.89 1289.16 1319.00 1335.53 1347.43 1354.93 1381.21 1381.68 1389.09 1431.79 1433.85 1438.64 1454.20 1456.65 1464.07 1481.16 1484.33 1490.18 1517.16 1529.71 1534.66 1577.47 1591.07 1615.09 1635.30 1651.02 1654.52 1671.91 1677.20 1693.29 1731.92 3032.15 3060.55 3142.24 3155.93 3173.56 3181.49 3190.87 3193.28 3197.81 3199.41 3201.28 3224.85 3227.35 3231.56 3233.64 3246.84 3250.99 3271.55 3278.04 3281.83 3282.84 3709.17 3717.14</array>
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                        id="a11"
                        x3="-0.574021"
                        y3="-3.331802"
                        z3="2.45178"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.338306"
                        y3="-1.439671"
                        z3="2.190384"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.759849"
                        y3="-3.296197"
                        z3="1.530837"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.408136"
                        y3="-0.197893"
                        z3="1.179046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.054039"
                        y3="-0.597418"
                        z3="0.184534"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.493005"
                        y3="-1.226418"
                        z3="-0.854383"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.140751"
                        y3="-1.477175"
                        z3="-1.121172"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.123267"
                        y3="-1.536188"
                        z3="-1.57644"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.157155"
                        y3="-2.236232"
                        z3="-2.255914"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.482488"
                        y3="-2.476957"
                        z3="-2.605738"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.535134"
                        y3="-1.947764"
                        z3="-1.845097"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.234736"
                        y3="-1.209242"
                        z3="-0.7183"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.897519"
                        y3="-0.973406"
                        z3="-0.30361"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.824492"
                        y3="0.22906"
                        z3="0.063659"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.64591"
                        y3="-2.636589"
                        z3="-2.877842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.691973"
                        y3="-3.076884"
                        z3="-3.499727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.569809"
                        y3="-2.107694"
                        z3="-2.137612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.0449"
                        y3="-0.766931"
                        z3="-0.135359"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.527776"
                        y3="-0.381346"
                        z3="0.148227"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.975818"
                        y3="-0.853304"
                        z3="1.031169"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.99653"
                        y3="-0.780085"
                        z3="-0.764012"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.742344"
                        y3="0.700317"
                        z3="0.213668"/>
                  <atom elementType="O"
                        id="a33"
                        x3="0.923133"
                        y3="1.331305"
                        z3="0.896793"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.369084"
                        y3="2.468959"
                        z3="0.886137"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.44237"
                        y3="3.290251"
                        z3="2.122905"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.499217"
                        y3="3.368616"
                        z3="2.427945"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.08676"
                        y3="2.738341"
                        z3="2.912168"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.00681"
                        y3="4.297908"
                        z3="2.023113"/>
                  <atom elementType="N"
                        id="a39"
                        x3="-0.225814"
                        y3="2.968207"
                        z3="-0.178961"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.489885"
                        y3="2.321523"
                        z3="-1.430454"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.593676"
                        y3="3.902146"
                        z3="-0.084424"/>
                  <atom elementType="C"
                        id="a42"
                        x3="0.525895"
                        y3="1.704847"
                        z3="-2.159255"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-1.799549"
                        y3="2.390614"
                        z3="-1.929232"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-2.08773"
                        y3="1.812908"
                        z3="-3.170894"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-1.085314"
                        y3="1.166316"
                        z3="-3.891867"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.220799"
                        y3="1.109962"
                        z3="-3.388522"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.548399"
                        y3="1.69995"
                        z3="-1.778522"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.57269"
                        y3="2.918862"
                        z3="-1.373033"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.093317"
                        y3="1.911428"
                        z3="-3.594599"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.305114"
                        y3="0.725833"
                        z3="-4.866728"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.008718"
                        y3="0.638044"
                        z3="-3.971818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" 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 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" 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 a46" order="S"/>
                  <bond atomRefs2="a42 a47" 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=1/2C8H9NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2*2-6,9H,1H3;1-6H;/q2*-1;;+2/rC22H24N2O2Ru/c1-12(23-14-8-4-3-5-9-14)25-27(16-11-7-6-10-15(16)24-13(2)26-27)17-18(27)20(27)22(27)21(27)19(17)27/h3-11,16-24H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,21,20,22,19,23,15,17,16,14;35,45,44,46,43,42,34,40,39,33;2,3,6,4,7,5;1/E:2*(3,4)(5,6);(1,2,3,4,5,6);/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3CHHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;s23;s19;s20;s21;s22;s15;s29;s29;s29;s1;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:.5053,-.6878,1.8081;1.8776,-.4802,3.4677;.5866,-.5224,4.0612;-.2696,-1.5482,3.706;.1377,-2.5609,2.7726;2.3369,-1.512,2.6175;1.4601,-2.5519,2.265;2.5297,.3841,3.6522;.265,.2782,4.724;-1.3113,-1.5505,4.0492;-.574,-3.3318,2.4518;3.3383,-1.4397,2.1904;1.7598,-3.2962,1.5308;-1.4081,-.1979,1.179;-2.054,-.5974,.1845;-1.493,-1.2264,-.8544;-.1408,-1.4772,-1.1212;-2.1233,-1.5362,-1.5764;.1572,-2.2362,-2.2559;1.4825,-2.477,-2.6057;2.5351,-1.9478,-1.8451;2.2347,-1.2092,-.7183;.8975,-.9734,-.3036;.8245,.2291,.0637;-.6459,-2.6366,-2.8778;1.692,-3.0769,-3.4997;3.5698,-2.1077,-2.1376;3.0449,-.7669,-.1354;-3.5278,-.3813,.1482;-3.9758,-.8533,1.0312;-3.9965,-.7801,-.764;-3.7423,.7003,.2137;.9231,1.3313,.8968;.3691,2.469,.8861;.4424,3.2903,2.1229;1.4992,3.3686,2.4279;-.0868,2.7383,2.9122;-.0068,4.2979,2.0231;-.2258,2.9682,-.179;-.4899,2.3215,-1.4305;-.5937,3.9021,-.0844;.5259,1.7048,-2.1593;-1.7995,2.3906,-1.9292;-2.0877,1.8129,-3.1709;-1.0853,1.1663,-3.8919;.2208,1.11,-3.3885;1.5484,1.7,-1.7785;-2.5727,2.9189,-1.373;-3.0933,1.9114,-3.5946;-1.3051,.7258,-4.8667;1.0087,.638,-3.9718;/R:/0/N:35,29,45,44,46,20,21,43,42,19,22,34,15,40,17,23,2,3,6,4,7,5,39,16,33,14,1/E:(4,5)(8,9)(17,18,19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,27.9</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1205.08354957</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2878.21557616</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4083.29912573</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7349.05389225</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3265.75476651</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2338.22309739</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1133.13954781</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.06349086</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">99.999954521947</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">99.999954521947</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">199.999909043893</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-120.435514991359</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.903329639169</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-127.338844630527</scalar>
                  </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">-530.2488 -530.0880 -400.0691 -399.9116 -288.7910 -288.7809 -286.8261 -286.4656 -286.4597 -286.4340 -286.3493 -286.2591 -286.2157 -285.9845 -285.3236 -285.2748 -285.2519 -285.1699 -285.0822 -285.0499 -284.8400 -284.7529 -284.7322 -284.4920 -284.4844 -284.3898 -90.6618 -59.3859 -58.6515 -58.5728 -36.6421 -36.4895 -33.5734 -33.2957 -31.8740 -30.3449 -29.7843 -28.8124 -28.5828 -28.1164 -27.8535 -27.4115 -26.7530 -26.6950 -26.4188 -24.7614 -24.3992 -24.3303 -24.2819 -23.8077 -23.5079 -23.1762 -22.6094 -22.2910 -22.1477 -21.6249 -21.6158 -21.3211 -20.2086 -20.1676 -20.0263 -19.9483 -19.8560 -19.7628 -19.7195 -19.5288 -19.2146 -19.1637 -19.0680 -18.7341 -18.5514 -18.4375 -18.2276 -18.0920 -17.7895 -17.7218 -17.6768 -17.6155 -17.3867 -17.2008 -17.1447 -17.1016 -16.8914 -16.7290 -16.5674 -16.3518 -16.2632 -15.9604 -15.9499 -15.8777 -15.5428 -15.2150 -14.9930 -14.4657 -13.9397 -13.8298 -13.4411 -13.4121 -13.0546 -12.9909 -8.7913 -8.3016 -7.2196 -6.9999 -6.9078 -6.5781 -6.4298 -6.0901 -5.8060 -5.5337 -5.1528 -4.6642 -4.3678 -4.1242 -3.9609 -3.7580 -3.4902 -3.1895 -3.0689 -3.0223 -2.8148 -2.6271 -2.5949 -2.4266 -2.0876 -2.0612 -2.0127 -1.9927 -1.8472 -1.7168 -1.5955 -1.5524 -1.5321 -1.3710 -1.2495 -1.0348 -0.8043 -0.7729 -0.6169 -0.4630 -0.3453 -0.0050 0.3092 0.4205 0.4823 0.5985 0.8464 1.0768 1.1638 1.3577 1.6115 1.7325 1.9060 1.9793 2.1621 2.2775 2.4234 2.6642 2.8641 3.0906 3.5146 3.8132 3.8755 4.0845 4.1962 4.5476 4.6355 4.7322 4.8300 4.9414 5.2283 5.3705 5.4053 5.4821 5.8521 5.9675 6.2556 6.3170 6.3720 6.4488 6.5572 6.9224 7.0314 7.2586 7.3396 7.4866 7.5256 7.6011 7.6782 7.7440 7.9285 8.0659 8.2012 8.5876 8.7070 8.8538 9.1540 9.3618 9.4108 9.6224 9.6830 9.8349 9.9443 10.1788 10.4045 10.4682 10.7486 11.0874 11.2090 11.2581 11.4108 11.5461 11.6440 11.7123 11.7655 11.8763 11.9291 12.1203 12.3689 12.4205 12.4582 12.4864 12.6055 12.6561 12.7211 12.8640 13.0042 13.1164 13.1961 13.2780 13.3037 13.4430 13.5134 13.6364 13.7410 13.8657 13.9974 14.0914 14.1469 14.1892 14.4021 14.5412 14.6395 14.6447 14.8228 14.8949 14.9558 15.1725 15.2957 15.5038 15.6694 15.8791 15.9424 16.1200 16.3648 16.5531 16.6533 16.9642 17.2309 17.3964 17.6846 17.7951 17.8768 18.2033 18.6817 19.0180 19.4373 19.5898 19.8648 20.0305 20.3175 20.7539 21.4246 21.6354 21.9403 22.1550 22.5431 22.6687 23.2852 23.4433 24.4250 24.7493 24.9132 25.5821 25.7535 26.1358 26.2203 26.4081 26.8188 26.8803 26.9035 27.2522 27.3061 27.5475 27.8370 28.2361 28.3691 28.4836 28.6859 28.8457 29.2092 29.2237 29.6176 29.8106 30.0470 30.1968 30.6472 30.7717 31.1446 31.3765 31.5726 32.3440 32.8628 33.0261 33.5095 33.9685 34.6404 34.9008 35.0448 35.2832 35.3864 35.7003 36.1415 36.4361 36.5902 36.7135 37.1678 37.6978 37.8472 38.0454 38.6002 38.8172 39.0382 39.3577 39.5717 39.8488 40.0498 40.2838 40.4264 40.5672 40.6816 40.7897 40.8318 41.0388 41.0724 41.3033 41.4875 41.5302 41.6931 41.7910 41.8838 41.9737 42.2168 42.3679 42.5085 42.7129 42.7491 42.8670 42.8841 42.9640 43.0766 43.1306 43.3706 43.4986 43.6367 43.7148 43.8869 43.9781 44.4496 44.5576 44.7384 44.9215 45.3413 45.5055 45.6947 45.8997 46.3305 46.4510 46.6095 46.8862 46.9209 47.0920 47.2128 47.4391 47.5746 47.7068 47.8971 48.1249 48.3368 48.4967 48.5805 48.7054 48.9241 49.2815 49.4231 49.7712 49.9047 49.9513 50.1715 50.4962 50.6203 50.7726 50.9628 51.0789 51.4014 51.6151 51.6842 51.7885 52.0794 52.5187 52.6385 52.9818 53.1458 53.2330 53.3761 53.5081 53.9274 54.1078 54.3932 54.7933 54.9476 55.0992 55.5508 55.7719 55.9664 56.2169 56.5036 56.6257 56.9665 57.1114 57.2676 57.4687 57.6786 57.8849 57.9116 58.0826 58.4382 58.6537 58.7586 59.1249 59.9455 60.1385 60.3747 60.4651 60.5099 60.8181 61.1112 61.6644 61.8140 62.5826 63.0588 63.3407 63.5948 64.1160 64.2317 64.3950 64.5029 65.0173 65.2960 65.9009 66.0193 66.3236 66.4455 66.8963 67.3362 67.9235 68.0196 68.2276 68.5700 69.0011 69.0351 69.1422 69.4689 69.6970 69.9596 70.2263 70.7372 70.7499 71.1528 71.2837 71.7969 72.0327 72.4346 72.6872 72.9663 72.9842 73.2425 73.6141 74.3065 74.3983 74.6976 75.6527 76.4295 76.8056 77.0096 77.4127 78.0768 78.5950 78.9677 79.1537 79.5145 80.4201 80.6337 81.8916 82.7786 82.9355 86.8171 90.6805 91.1380 91.2716 91.9854 93.2119 94.5125 95.3061 1241.3110</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">-0.218999 0.055321 0.075033 0.086597 0.025755 0.042620 0.099377 0.117418 0.107482 0.117626 0.117716 0.105850 0.117551 -0.336681 0.188243 -0.096741 0.156645 0.171632 -0.024548 0.012743 0.027788 -0.046547 -0.195781 0.282076 0.049361 0.092313 0.074968 0.070071 -0.030127 0.122700 0.086038 0.114449 -0.379627 0.188025 -0.050554 0.126798 0.111956 0.097689 -0.105246 0.028229 0.191298 0.010863 -0.017361 -0.037682 -0.001575 -0.025059 0.045479 0.041669 0.075016 0.070842 0.061291</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">-0.548752 0.111862 0.075819 0.114993 0.082842 0.075487 0.122865 0.084795 0.080568 0.085712 0.083693 0.079386 0.083484 -0.060472 0.155382 0.081651 0.066847 0.114095 -0.027297 0.051678 -0.010371 0.038079 -0.062486 0.125111 0.053685 0.067272 0.060901 0.056438 -0.058439 0.079124 0.056843 0.076860 -0.088021 0.162065 -0.060687 0.079470 0.074017 0.062641 0.091212 -0.013054 0.118879 -0.024637 -0.033302 -0.010145 -0.006383 -0.004748 0.046420 0.044950 0.057418 0.055463 0.050785</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">16.2190 5.9447 5.9250 5.9134 5.9742 5.9574 5.9006 0.8826 0.8925 0.8824 0.8823 0.8941 0.8824 8.3367 5.8118 7.0967 5.8434 0.8284 6.0245 5.9873 5.9722 6.0465 6.1958 0.7179 0.9506 0.9077 0.9250 0.9299 6.0301 0.8773 0.9140 0.8856 8.3796 5.8120 6.0506 0.8732 0.8880 0.9023 7.1052 5.9718 0.8087 5.9891 6.0174 6.0377 6.0016 6.0251 0.9545 0.9583 0.9250 0.9292 0.9387</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">-0.2190 0.0553 0.0750 0.0866 0.0258 0.0426 0.0994 0.1174 0.1075 0.1176 0.1177 0.1059 0.1176 -0.3367 0.1882 -0.0967 0.1566 0.1716 -0.0245 0.0127 0.0278 -0.0465 -0.1958 0.2821 0.0494 0.0923 0.0750 0.0701 -0.0301 0.1227 0.0860 0.1144 -0.3796 0.1880 -0.0506 0.1268 0.1120 0.0977 -0.1052 0.0282 0.1913 0.0109 -0.0174 -0.0377 -0.0016 -0.0251 0.0455 0.0417 0.0750 0.0708 0.0613</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">5.0956 3.7928 3.7762 3.7641 3.8192 3.8198 3.7453 0.9767 0.9820 0.9782 0.9788 0.9836 0.9801 2.2251 4.0929 3.3210 3.9662 0.9882 3.8440 3.8554 3.8124 3.9632 3.7253 0.9756 0.9940 0.9788 0.9826 0.9831 3.8935 0.9882 0.9951 0.9963 2.1304 4.1239 3.8943 0.9856 0.9915 0.9932 3.3448 3.8374 0.9721 3.8832 3.8697 3.8735 3.8336 3.8748 0.9960 0.9939 0.9806 0.9810 0.9854</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">5.0956 3.7928 3.7762 3.7641 3.8192 3.8198 3.7453 0.9767 0.9820 0.9782 0.9788 0.9836 0.9801 2.2251 4.0929 3.3210 3.9662 0.9882 3.8440 3.8554 3.8124 3.9632 3.7253 0.9756 0.9940 0.9788 0.9826 0.9831 3.8935 0.9882 0.9951 0.9963 2.1304 4.1239 3.8943 0.9856 0.9915 0.9932 3.3448 3.8374 0.9721 3.8832 3.8697 3.8735 3.8336 3.8748 0.9960 0.9939 0.9806 0.9810 0.9854</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="61">0.5897 0.4346 0.4796 0.6456 0.5481 0.5611 0.5165 0.5376 0.1117 0.3334 1.0801 1.1214 0.9778 1.2083 0.9902 1.0627 0.9800 1.0949 0.9801 1.1013 0.9889 0.9798 1.5223 1.2797 1.0748 1.0497 0.8963 1.3763 1.2708 1.4011 0.9820 1.3224 0.9720 1.4418 0.9883 1.2915 0.9679 0.5019 0.2520 0.9329 0.9548 0.9323 1.4143 1.0663 1.4369 0.9360 0.9309 0.9520 0.9025 0.9024 1.3865 1.3760 1.3836 0.9844 1.3866 0.9914 1.3863 0.9791 1.3882 0.9882 0.9799</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="61">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 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">-0.072947832</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1205.156497405382</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-29.83575 28.93708 -0.89868 40.00045 -39.82278 0.17767 -101.03145 101.24254 0.21109</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.94008</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.38949</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">-1205.15649741</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.41755928</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02512627</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">-1204.71064679</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02829133</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.41755928</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.44585061</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1204.71064679</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00105505</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1204.70959174</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">0.04356598</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01881449</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02375785</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08613832</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1204.70959174</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08613832</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1204.79573006</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.36076734</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="0.505326"
                        y3="-0.687818"
                        z3="1.808102"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.877604"
                        y3="-0.480229"
                        z3="3.467674"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.586568"
                        y3="-0.522382"
                        z3="4.061184"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.269581"
                        y3="-1.548196"
                        z3="3.70595"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.137735"
                        y3="-2.560927"
                        z3="2.772617"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.336927"
                        y3="-1.512005"
                        z3="2.617506"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.460064"
                        y3="-2.551896"
                        z3="2.26504"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.529658"
                        y3="0.384072"
                        z3="3.652171"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.264953"
                        y3="0.278235"
                        z3="4.723977"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.311299"
                        y3="-1.550528"
                        z3="4.049216"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.574021"
                        y3="-3.331802"
                        z3="2.45178"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.338306"
                        y3="-1.439671"
                        z3="2.190384"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.759849"
                        y3="-3.296197"
                        z3="1.530837"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.408136"
                        y3="-0.197893"
                        z3="1.179046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.054039"
                        y3="-0.597418"
                        z3="0.184534"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.493005"
                        y3="-1.226418"
                        z3="-0.854383"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.140751"
                        y3="-1.477175"
                        z3="-1.121172"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.123267"
                        y3="-1.536188"
                        z3="-1.57644"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.157155"
                        y3="-2.236232"
                        z3="-2.255914"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.482488"
                        y3="-2.476957"
                        z3="-2.605738"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.535134"
                        y3="-1.947764"
                        z3="-1.845097"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.234736"
                        y3="-1.209242"
                        z3="-0.7183"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.897519"
                        y3="-0.973406"
                        z3="-0.30361"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.824492"
                        y3="0.22906"
                        z3="0.063659"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.64591"
                        y3="-2.636589"
                        z3="-2.877842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.691973"
                        y3="-3.076884"
                        z3="-3.499727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.569809"
                        y3="-2.107694"
                        z3="-2.137612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.0449"
                        y3="-0.766931"
                        z3="-0.135359"/>
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                        id="a29"
                        x3="-3.527776"
                        y3="-0.381346"
                        z3="0.148227"/>
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                        id="a30"
                        x3="-3.975818"
                        y3="-0.853304"
                        z3="1.031169"/>
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                        id="a31"
                        x3="-3.99653"
                        y3="-0.780085"
                        z3="-0.764012"/>
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                        id="a32"
                        x3="-3.742344"
                        y3="0.700317"
                        z3="0.213668"/>
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                        id="a33"
                        x3="0.923133"
                        y3="1.331305"
                        z3="0.896793"/>
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                        id="a34"
                        x3="0.369084"
                        y3="2.468959"
                        z3="0.886137"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.44237"
                        y3="3.290251"
                        z3="2.122905"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.499217"
                        y3="3.368616"
                        z3="2.427945"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.08676"
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                        z3="2.912168"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.00681"
                        y3="4.297908"
                        z3="2.023113"/>
                  <atom elementType="N"
                        id="a39"
                        x3="-0.225814"
                        y3="2.968207"
                        z3="-0.178961"/>
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                        id="a40"
                        x3="-0.489885"
                        y3="2.321523"
                        z3="-1.430454"/>
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                        id="a41"
                        x3="-0.593676"
                        y3="3.902146"
                        z3="-0.084424"/>
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                        id="a42"
                        x3="0.525895"
                        y3="1.704847"
                        z3="-2.159255"/>
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                        id="a43"
                        x3="-1.799549"
                        y3="2.390614"
                        z3="-1.929232"/>
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                        id="a44"
                        x3="-2.08773"
                        y3="1.812908"
                        z3="-3.170894"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-1.085314"
                        y3="1.166316"
                        z3="-3.891867"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.220799"
                        y3="1.109962"
                        z3="-3.388522"/>
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                        id="a47"
                        x3="1.548399"
                        y3="1.69995"
                        z3="-1.778522"/>
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                        id="a48"
                        x3="-2.57269"
                        y3="2.918862"
                        z3="-1.373033"/>
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                        id="a49"
                        x3="-3.093317"
                        y3="1.911428"
                        z3="-3.594599"/>
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                        id="a50"
                        x3="-1.305114"
                        y3="0.725833"
                        z3="-4.866728"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.008718"
                        y3="0.638044"
                        z3="-3.971818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" 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 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" 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 a46" order="S"/>
                  <bond atomRefs2="a42 a47" 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=1/2C8H9NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2*2-6,9H,1H3;1-6H;/q2*-1;;+2/rC22H24N2O2Ru/c1-12(23-14-8-4-3-5-9-14)25-27(16-11-7-6-10-15(16)24-13(2)26-27)17-18(27)20(27)22(27)21(27)19(17)27/h3-11,16-24H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,21,20,22,19,23,15,17,16,14;35,45,44,46,43,42,34,40,39,33;2,3,6,4,7,5;1/E:2*(3,4)(5,6);(1,2,3,4,5,6);/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3CHHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;s23;s19;s20;s21;s22;s15;s29;s29;s29;s1;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:.5053,-.6878,1.8081;1.8776,-.4802,3.4677;.5866,-.5224,4.0612;-.2696,-1.5482,3.706;.1377,-2.5609,2.7726;2.3369,-1.512,2.6175;1.4601,-2.5519,2.265;2.5297,.3841,3.6522;.265,.2782,4.724;-1.3113,-1.5505,4.0492;-.574,-3.3318,2.4518;3.3383,-1.4397,2.1904;1.7598,-3.2962,1.5308;-1.4081,-.1979,1.179;-2.054,-.5974,.1845;-1.493,-1.2264,-.8544;-.1408,-1.4772,-1.1212;-2.1233,-1.5362,-1.5764;.1572,-2.2362,-2.2559;1.4825,-2.477,-2.6057;2.5351,-1.9478,-1.8451;2.2347,-1.2092,-.7183;.8975,-.9734,-.3036;.8245,.2291,.0637;-.6459,-2.6366,-2.8778;1.692,-3.0769,-3.4997;3.5698,-2.1077,-2.1376;3.0449,-.7669,-.1354;-3.5278,-.3813,.1482;-3.9758,-.8533,1.0312;-3.9965,-.7801,-.764;-3.7423,.7003,.2137;.9231,1.3313,.8968;.3691,2.469,.8861;.4424,3.2903,2.1229;1.4992,3.3686,2.4279;-.0868,2.7383,2.9122;-.0068,4.2979,2.0231;-.2258,2.9682,-.179;-.4899,2.3215,-1.4305;-.5937,3.9021,-.0844;.5259,1.7048,-2.1593;-1.7995,2.3906,-1.9292;-2.0877,1.8129,-3.1709;-1.0853,1.1663,-3.8919;.2208,1.11,-3.3885;1.5484,1.7,-1.7785;-2.5727,2.9189,-1.373;-3.0933,1.9114,-3.5946;-1.3051,.7258,-4.8667;1.0087,.638,-3.9718;/R:/0/N:35,29,45,44,46,20,21,43,42,19,22,34,15,40,17,23,2,3,6,4,7,5,39,16,33,14,1/E:(4,5)(8,9)(17,18,19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,27.9</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">ieip_Ru_CH_activation_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">2878.2155761611 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">5.312e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.206 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">0.089 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.302 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="0.505326"
                        y3="-0.687818"
                        z3="1.808102"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.877604"
                        y3="-0.480229"
                        z3="3.467674"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.586568"
                        y3="-0.522382"
                        z3="4.061184"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.269581"
                        y3="-1.548196"
                        z3="3.70595"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.137735"
                        y3="-2.560927"
                        z3="2.772617"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.336927"
                        y3="-1.512005"
                        z3="2.617506"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.460064"
                        y3="-2.551896"
                        z3="2.26504"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.529658"
                        y3="0.384072"
                        z3="3.652171"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.264953"
                        y3="0.278235"
                        z3="4.723977"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.311299"
                        y3="-1.550528"
                        z3="4.049216"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.574021"
                        y3="-3.331802"
                        z3="2.45178"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.338306"
                        y3="-1.439671"
                        z3="2.190384"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.759849"
                        y3="-3.296197"
                        z3="1.530837"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.408136"
                        y3="-0.197893"
                        z3="1.179046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.054039"
                        y3="-0.597418"
                        z3="0.184534"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.493005"
                        y3="-1.226418"
                        z3="-0.854383"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.140751"
                        y3="-1.477175"
                        z3="-1.121172"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.123267"
                        y3="-1.536188"
                        z3="-1.57644"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.157155"
                        y3="-2.236232"
                        z3="-2.255914"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.482488"
                        y3="-2.476957"
                        z3="-2.605738"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.535134"
                        y3="-1.947764"
                        z3="-1.845097"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.234736"
                        y3="-1.209242"
                        z3="-0.7183"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.897519"
                        y3="-0.973406"
                        z3="-0.30361"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.824492"
                        y3="0.22906"
                        z3="0.063659"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.64591"
                        y3="-2.636589"
                        z3="-2.877842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.691973"
                        y3="-3.076884"
                        z3="-3.499727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.569809"
                        y3="-2.107694"
                        z3="-2.137612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.0449"
                        y3="-0.766931"
                        z3="-0.135359"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.527776"
                        y3="-0.381346"
                        z3="0.148227"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.975818"
                        y3="-0.853304"
                        z3="1.031169"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.99653"
                        y3="-0.780085"
                        z3="-0.764012"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.742344"
                        y3="0.700317"
                        z3="0.213668"/>
                  <atom elementType="O"
                        id="a33"
                        x3="0.923133"
                        y3="1.331305"
                        z3="0.896793"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.369084"
                        y3="2.468959"
                        z3="0.886137"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.44237"
                        y3="3.290251"
                        z3="2.122905"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.499217"
                        y3="3.368616"
                        z3="2.427945"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.08676"
                        y3="2.738341"
                        z3="2.912168"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.00681"
                        y3="4.297908"
                        z3="2.023113"/>
                  <atom elementType="N"
                        id="a39"
                        x3="-0.225814"
                        y3="2.968207"
                        z3="-0.178961"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.489885"
                        y3="2.321523"
                        z3="-1.430454"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.593676"
                        y3="3.902146"
                        z3="-0.084424"/>
                  <atom elementType="C"
                        id="a42"
                        x3="0.525895"
                        y3="1.704847"
                        z3="-2.159255"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-1.799549"
                        y3="2.390614"
                        z3="-1.929232"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-2.08773"
                        y3="1.812908"
                        z3="-3.170894"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-1.085314"
                        y3="1.166316"
                        z3="-3.891867"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.220799"
                        y3="1.109962"
                        z3="-3.388522"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.548399"
                        y3="1.69995"
                        z3="-1.778522"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.57269"
                        y3="2.918862"
                        z3="-1.373033"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.093317"
                        y3="1.911428"
                        z3="-3.594599"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.305114"
                        y3="0.725833"
                        z3="-4.866728"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.008718"
                        y3="0.638044"
                        z3="-3.971818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" 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 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" 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 a46" order="S"/>
                  <bond atomRefs2="a42 a47" 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=1/2C8H9NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2*2-6,9H,1H3;1-6H;/q2*-1;;+2/rC22H24N2O2Ru/c1-12(23-14-8-4-3-5-9-14)25-27(16-11-7-6-10-15(16)24-13(2)26-27)17-18(27)20(27)22(27)21(27)19(17)27/h3-11,16-24H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,21,20,22,19,23,15,17,16,14;35,45,44,46,43,42,34,40,39,33;2,3,6,4,7,5;1/E:2*(3,4)(5,6);(1,2,3,4,5,6);/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3CHHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;s23;s19;s20;s21;s22;s15;s29;s29;s29;s1;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:.5053,-.6878,1.8081;1.8776,-.4802,3.4677;.5866,-.5224,4.0612;-.2696,-1.5482,3.706;.1377,-2.5609,2.7726;2.3369,-1.512,2.6175;1.4601,-2.5519,2.265;2.5297,.3841,3.6522;.265,.2782,4.724;-1.3113,-1.5505,4.0492;-.574,-3.3318,2.4518;3.3383,-1.4397,2.1904;1.7598,-3.2962,1.5308;-1.4081,-.1979,1.179;-2.054,-.5974,.1845;-1.493,-1.2264,-.8544;-.1408,-1.4772,-1.1212;-2.1233,-1.5362,-1.5764;.1572,-2.2362,-2.2559;1.4825,-2.477,-2.6057;2.5351,-1.9478,-1.8451;2.2347,-1.2092,-.7183;.8975,-.9734,-.3036;.8245,.2291,.0637;-.6459,-2.6366,-2.8778;1.692,-3.0769,-3.4997;3.5698,-2.1077,-2.1376;3.0449,-.7669,-.1354;-3.5278,-.3813,.1482;-3.9758,-.8533,1.0312;-3.9965,-.7801,-.764;-3.7423,.7003,.2137;.9231,1.3313,.8968;.3691,2.469,.8861;.4424,3.2903,2.1229;1.4992,3.3686,2.4279;-.0868,2.7383,2.9122;-.0068,4.2979,2.0231;-.2258,2.9682,-.179;-.4899,2.3215,-1.4305;-.5937,3.9021,-.0844;.5259,1.7048,-2.1593;-1.7995,2.3906,-1.9292;-2.0877,1.8129,-3.1709;-1.0853,1.1663,-3.8919;.2208,1.11,-3.3885;1.5484,1.7,-1.7785;-2.5727,2.9189,-1.373;-3.0933,1.9114,-3.5946;-1.3051,.7258,-4.8667;1.0087,.638,-3.9718;/R:/0/N:35,29,45,44,46,20,21,43,42,19,22,34,15,40,17,23,2,3,6,4,7,5,39,16,33,14,1/E:(4,5)(8,9)(17,18,19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,27.9</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">2831</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2657.9785</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1381.6350</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">0.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1206.51972667</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2878.21557616</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4084.73530283</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7350.95285222</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3266.21754939</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.23210061</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2346.26968145</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1139.74995478</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05858282</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">99.999960212171</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">99.999960212171</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">199.999920424342</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-120.697348902817</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.881365552255</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-127.578714455072</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"
                            units="nonsi:electronvolt">-524.3281 -524.2283 -393.9963 -393.9730 -282.8752 -282.7944 -281.0052 -280.4913 -280.4510 -280.4491 -280.4249 -280.3620 -280.2496 -280.2045 -279.5571 -279.5031 -279.4800 -279.3673 -279.2459 -279.2359 -279.1341 -279.1152 -279.1053 -279.1021 -279.0822 -279.0421 -84.9662 -53.7385 -53.0431 -52.9768 -31.2524 -31.1263 -28.0627 -27.9305 -26.2095 -24.9881 -24.7441 -23.1995 -22.9620 -22.6661 -22.5445 -22.0790 -21.7767 -21.2980 -21.2093 -19.2094 -18.8578 -18.7387 -18.6640 -18.2911 -18.0726 -17.9587 -17.2128 -16.6180 -16.4979 -16.0933 -16.0170 -15.9530 -14.5995 -14.5447 -14.4941 -14.3315 -14.2857 -14.1991 -13.9650 -13.7858 -13.6196 -13.5528 -13.5212 -13.3602 -12.9835 -12.9023 -12.7629 -12.6028 -12.5172 -12.1763 -12.0452 -12.0097 -11.7658 -11.6143 -11.4514 -11.3668 -11.3093 -11.2534 -10.9816 -10.7842 -10.6872 -10.6839 -10.5432 -10.3607 -9.9620 -9.7510 -9.3774 -8.9089 -8.2614 -8.1896 -8.1070 -7.9134 -7.7258 -7.5385 -3.1946 -2.6609 -1.6580 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13.5675 13.7370 13.7884 13.8716 13.9413 13.9878 14.0817 14.2273 14.3874 14.4152 14.5410 14.6544 14.7724 14.8587 15.0447 15.1476 15.4188 15.6087 15.6972 15.8931 15.9652 16.0438 16.3363 16.5208 16.6800 16.7256 16.8411 16.9237 17.0192 17.1035 17.3043 17.4952 17.5330 17.6764 17.9336 18.0349 18.1324 18.2528 18.2891 18.4332 18.5209 18.7185 18.7777 19.0085 19.1141 19.3085 19.3316 19.4754 19.6973 19.9885 20.0756 20.2869 20.3036 20.4877 20.7357 20.8985 20.9832 21.1878 21.3690 21.5146 21.6158 21.8545 21.8938 21.9494 22.1896 22.2836 22.3722 22.4636 22.6484 22.8362 22.9602 23.0935 23.2003 23.2704 23.4697 23.5326 23.8975 23.9880 24.0879 24.2485 24.3219 24.4663 24.7892 25.0575 25.1868 25.3725 25.5756 25.8757 25.9873 26.2648 26.5080 26.5542 26.6880 26.9581 27.1495 27.2182 27.3705 27.5821 27.6490 27.8255 28.2122 28.2413 28.4208 28.6208 28.7131 28.9829 29.1640 29.2444 29.3741 29.4993 29.6433 29.6896 29.7949 30.0058 30.1350 30.2877 30.5160 30.6313 30.7172 30.9478 31.3137 31.3557 31.4168 31.6590 31.8061 31.9394 32.1992 32.2984 32.4071 32.5002 32.7910 32.8170 32.9498 33.2755 33.3960 33.5084 33.7146 33.9824 34.0882 34.1370 34.3009 34.3495 34.5872 34.7707 34.8701 35.1399 35.2801 35.5372 35.6892 35.7867 35.8790 36.2938 36.4370 36.4795 36.8581 36.9180 37.0611 37.3028 37.4019 37.5757 37.7297 37.8916 38.0095 38.2154 38.5541 39.0018 39.1351 39.2494 39.3526 39.4557 39.5862 39.8236 40.0039 40.1060 40.2854 40.4759 40.6902 40.7057 40.8386 40.9342 41.1287 41.1994 41.2792 41.4859 41.6299 41.8648 41.9051 42.0420 42.1163 42.2684 42.3092 42.5260 42.6605 42.8133 42.9181 42.9376 43.1827 43.3334 43.5162 43.6282 43.6899 43.8139 43.9933 44.0638 44.2231 44.4735 44.6668 44.7187 44.9538 45.0597 45.1243 45.3021 45.4332 45.4878 45.6168 45.8249 45.9363 46.2638 46.2844 46.5195 46.6668 46.8013 46.9927 47.0998 47.2183 47.2981 47.6507 47.8234 48.0474 48.3435 48.4850 48.6992 48.9133 49.0553 49.1512 49.4375 49.5413 49.6677 50.0614 50.3368 50.5078 50.7404 51.0245 51.2328 51.4546 51.6878 52.0142 52.1563 52.3183 52.4796 52.5039 52.7907 52.9501 53.0141 53.2584 53.3928 53.7862 53.8672 53.8886 54.2515 54.3341 54.3854 54.5613 54.7890 54.8484 55.2175 55.2803 55.3162 55.5854 55.6647 55.7030 56.0531 56.2625 56.3318 56.5180 56.6171 56.7575 57.0398 57.0870 57.1060 57.5094 57.6261 57.8067 58.0525 58.3070 58.3754 58.5462 58.8766 58.9189 59.0964 59.3420 59.4550 59.7393 59.9268 59.9707 60.3050 60.5954 60.9099 60.9758 61.2327 61.3053 61.4414 61.6284 61.7110 61.9345 62.0938 62.2025 62.3988 62.6576 62.7640 63.0834 63.5244 63.6712 63.9374 64.1824 64.2949 64.4886 64.6962 65.0482 65.1201 65.2595 65.4263 65.5391 65.7633 65.8893 66.2128 66.5245 66.8096 66.9825 67.1970 67.3588 67.5606 67.8726 68.0212 68.2490 68.3225 68.5021 68.6660 68.7066 68.7599 69.0697 69.2009 69.2693 69.5710 69.6481 69.8073 69.9296 70.0604 70.2238 70.6198 70.7782 70.9818 71.0516 71.1969 71.3022 71.4217 71.7224 71.7712 71.8624 71.9977 72.1750 72.2035 72.3151 72.3417 72.6098 72.7578 72.7895 72.8182 72.9888 73.0220 73.1397 73.5968 73.6693 73.7698 73.8686 73.9653 74.1435 74.2330 74.4071 74.5323 74.6804 74.7958 74.9503 75.0737 75.2165 75.3362 75.5439 75.6645 75.7673 76.1453 76.2031 76.4443 76.6560 76.8323 77.1684 77.1850 77.2790 77.4912 77.6108 77.6705 77.7992 77.9222 78.1157 78.2980 78.4086 78.4609 78.6979 78.7532 78.7848 78.8743 79.0776 79.2996 79.4291 79.5950 79.8307 79.9929 80.1517 80.4184 80.7301 81.0236 81.1792 81.3356 81.5018 81.7642 81.9983 82.1337 82.3644 82.5957 82.8427 82.8990 83.0330 83.3908 83.5616 83.7124 83.8645 84.1102 84.2330 84.5299 84.6676 84.7448 84.7822 84.9490 85.0509 85.2318 85.3667 85.4537 85.5633 85.6212 85.7192 85.8547 85.9402 85.9900 86.1863 86.1967 86.2977 86.4283 86.5995 86.6484 86.7393 86.7588 86.8436 86.8920 87.0417 87.2649 87.3838 87.4177 87.7865 87.8437 87.9655 88.1756 88.2878 88.2940 88.4495 88.6187 88.8234 88.8594 88.9672 89.0915 89.3384 89.5487 89.5926 89.8202 89.9850 90.0963 90.1570 90.3106 90.5591 90.5929 90.8769 90.9799 91.1276 91.1773 91.3411 91.4318 91.5155 91.6753 91.6877 91.7966 91.9256 92.1290 92.2584 92.4109 92.5287 92.7292 92.7885 92.9500 93.2648 93.4227 93.5281 93.6148 93.8318 93.9957 94.0549 94.1584 94.3205 94.3739 94.5799 94.6348 94.7106 94.7884 95.0284 95.1632 95.2202 95.3814 95.6951 95.9270 96.0441 96.2823 96.4537 96.7179 96.9190 97.0440 97.4563 97.6065 97.9787 98.1059 98.2711 98.9769 99.1018 99.1635 99.4400 99.6435 99.7774 99.9702 100.2892 100.6241 100.9534 101.1522 101.3886 101.5004 101.7323 102.0935 102.2158 102.3506 102.6178 102.7016 103.0194 103.1210 103.3177 103.9236 104.1209 104.3405 104.8567 105.1466 105.3301 105.7184 106.0048 106.4550 106.6698 106.8098 107.1663 107.5345 107.9453 108.3582 108.4717 108.7360 109.0334 109.1196 109.2750 109.3346 109.6363 109.7425 109.8894 110.0614 110.2562 110.4076 111.0167 111.3308 111.6016 111.9331 112.0772 112.2163 112.2926 112.8029 112.9173 113.3129 113.6050 113.6652 113.7803 113.8497 113.9332 113.9721 114.1476 114.3820 114.5213 114.6356 114.7295 114.9409 115.2219 115.3675 115.5988 115.9649 116.0513 116.2062 116.3101 116.7938 117.0993 117.1271 117.5654 117.8018 117.9856 118.3510 118.7058 118.9876 119.9906 120.4198 120.9048 121.8211 122.4166 122.5334 122.8085 122.9683 123.6372 124.2210 124.5919 124.7793 125.3907 125.7953 126.0957 126.4957 126.7694 127.4983 127.8719 128.2512 128.3487 128.6997 129.0134 129.1849 129.4770 129.5254 129.8498 129.9999 130.2867 130.5993 131.3362 131.6776 132.1451 132.4083 133.0451 133.4216 133.6243 133.9942 134.9854 136.6564 136.7092 137.6149 137.7579 138.1055 138.2052 138.5240 138.8003 139.2602 139.8138 140.2236 140.3756 140.8337 141.3918 141.5862 141.8066 142.0028 142.4135 142.6395 143.1026 143.7420 143.9302 144.2935 144.8238 145.1364 145.5039 146.5717 147.4185 148.3368 149.0608 149.7801 151.1072 151.2962 152.5986 153.1099 153.9052 155.0451 156.1345 159.3939 160.2900 160.3983 161.1344 162.0116 164.0555 164.3631 166.0275 170.7606 172.2217 175.9338 176.7459 180.5881 182.1556 182.3042 183.1075 186.3050 188.1176 193.7172 194.2576 195.5231 198.0723 606.9507 609.5290 609.8312 610.8181 612.5908 614.2969 615.3637 616.0172 616.6180 616.8933 617.3609 617.4311 618.9294 620.9916 621.7672 622.8975 623.0129 625.8389 631.9725 633.4304 636.9277 638.1551 795.4617 890.3405 892.1154 1202.5555 1204.9511 2641.4432</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">0.221821 -0.068636 -0.092199 -0.073741 -0.106425 -0.142915 -0.064749 0.183633 0.190708 0.180900 0.188331 0.184019 0.181852 -0.433239 0.449445 -0.135441 0.279296 0.292746 -0.336318 -0.024720 -0.213198 -0.182514 0.160645 0.074703 0.166198 0.177220 0.167006 0.191456 -0.417464 0.188850 0.173942 0.183782 -0.424025 0.457206 -0.411563 0.184632 0.187249 0.177004 -0.179490 0.253808 0.309495 -0.258805 -0.300611 -0.118259 -0.172431 -0.093913 0.176352 0.173023 0.167289 0.164954 0.163088</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">0.337217 -0.095037 -0.101006 -0.082354 -0.111491 -0.119542 -0.094756 0.187171 0.183442 0.186947 0.185467 0.183968 0.186496 0.156208 -0.377429 0.258440 -0.159506 0.236755 -0.097474 -0.087629 -0.132465 -0.094658 -0.199574 0.232997 0.169852 0.168720 0.162576 0.172588 -0.233731 0.158893 0.150095 0.160351 0.124771 -0.378058 -0.231418 0.161895 0.162512 0.151227 0.258891 -0.186191 0.236748 -0.105476 -0.103449 -0.135615 -0.136445 -0.125359 0.167236 0.164297 0.162306 0.160214 0.160384</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">15.7782 6.0686 6.0922 6.0737 6.1064 6.1429 6.0647 0.8164 0.8093 0.8191 0.8117 0.8160 0.8181 8.4332 5.5506 7.1354 5.7207 0.7073 6.3363 6.0247 6.2132 6.1825 5.8394 0.9253 0.8338 0.8228 0.8330 0.8085 6.4175 0.8111 0.8261 0.8162 8.4240 5.5428 6.4116 0.8154 0.8128 0.8230 7.1795 5.7462 0.6905 6.2588 6.3006 6.1183 6.1724 6.0939 0.8236 0.8270 0.8327 0.8350 0.8369</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">0.2218 -0.0686 -0.0922 -0.0737 -0.1064 -0.1429 -0.0647 0.1836 0.1907 0.1809 0.1883 0.1840 0.1819 -0.4332 0.4494 -0.1354 0.2793 0.2927 -0.3363 -0.0247 -0.2132 -0.1825 0.1606 0.0747 0.1662 0.1772 0.1670 0.1915 -0.4175 0.1889 0.1739 0.1838 -0.4240 0.4572 -0.4116 0.1846 0.1872 0.1770 -0.1795 0.2538 0.3095 -0.2588 -0.3006 -0.1183 -0.1724 -0.0939 0.1764 0.1730 0.1673 0.1650 0.1631</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">4.9049 3.8549 3.7807 3.8476 3.8340 3.8528 3.9105 0.9586 0.9585 0.9649 0.9542 0.9644 0.9600 2.0535 3.8502 3.4056 3.7964 0.9201 4.0023 3.8031 3.9245 4.0149 3.4989 1.1267 0.9743 0.9531 0.9608 0.9345 3.8878 0.9587 0.9698 0.9642 1.9748 3.8848 3.8938 0.9610 0.9598 0.9669 3.3826 3.6576 0.9047 4.0865 4.0333 3.8688 3.9179 3.8432 0.9669 0.9684 0.9583 0.9595 0.9610</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">4.9049 3.8549 3.7807 3.8476 3.8340 3.8528 3.9105 0.9586 0.9585 0.9649 0.9542 0.9644 0.9600 2.0535 3.8502 3.4056 3.7964 0.9201 4.0023 3.8031 3.9245 4.0149 3.4989 1.1267 0.9743 0.9531 0.9608 0.9345 3.8878 0.9587 0.9698 0.9642 1.9748 3.8848 3.8938 0.9610 0.9598 0.9669 3.3826 3.6576 0.9047 4.0865 4.0333 3.8688 3.9179 3.8432 0.9669 0.9684 0.9583 0.9595 0.9610</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">0.5509 0.3995 0.4525 0.5608 0.4759 0.5347 0.5004 0.4012 0.2399 0.3705 1.1169 1.2073 0.9532 1.2607 0.9544 1.1137 0.9636 1.2047 0.9388 1.1575 0.9536 0.9453 1.4418 1.3048 0.9939 1.0753 0.8721 1.3450 1.2865 1.4076 0.9817 1.3152 0.9631 1.4438 0.9768 1.3192 0.9401 0.4650 -0.1953 0.2777 0.9347 0.9669 0.9310 1.3509 1.0050 1.4624 0.9347 0.9294 0.9581 0.8494 0.8666 1.3951 1.3722 1.4036 0.9567 1.4055 0.9761 1.3906 0.9661 1.3778 0.9679 0.9661</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">-0.069567445</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1206.589294115103</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-29.83575 28.64611 -1.18964 40.00045 -39.65225 0.34820 -101.03145 101.88550 0.85405</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.50529</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.82614</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
