<?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">5.0.3</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/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.9825369"
                        y3="-0.7042333"
                        z3="1.3661163"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.5762495"
                        y3="0.3230326"
                        z3="0.5919322"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2109843"
                        y3="0.576434"
                        z3="-0.5507645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2821598"
                        y3="0.6341089"
                        z3="0.5565073"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1363798"
                        y3="-0.6053237"
                        z3="-1.0167519"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0279685"
                        y3="1.9970502"
                        z3="0.038559"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.4420641"
                        y3="2.1319486"
                        z3="-0.9652639"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.045083"
                        y3="2.213559"
                        z3="0.0585928"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.5450356"
                        y3="2.7013059"
                        z3="0.7081722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4752424"
                        y3="0.1099175"
                        z3="1.7036268"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.3470405"
                        y3="-0.9741609"
                        z3="1.7863924"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0457668"
                        y3="0.5437706"
                        z3="2.6193103"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.5300327"
                        y3="0.3905233"
                        z3="1.6106786"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.058325"
                        y3="-2.0293991"
                        z3="-0.6190121"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.8900349"
                        y3="-2.5323848"
                        z3="-0.3837635"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5408499"
                        y3="-2.5695261"
                        z3="-1.4466411"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.7539543"
                        y3="-2.0847586"
                        z3="0.2308499"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.2814272"
                        y3="-0.1486215"
                        z3="-1.5366393"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3954816"
                        y3="0.8912127"
                        z3="-1.8535746"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8729648"
                        y3="-0.0587893"
                        z3="-1.2207567"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1466038"
                        y3="-0.805666"
                        z3="-1.6775704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C3H6O3.C3H6/c1-3(2)6(4)5;1-3-2/h1-2H3;3H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,4,1,3,2;18,14,5/E:(1,2)(4,5);/CRV:3.3,4.1,5.1,6.3;1.3,3.3/rA:21nO1O3O1C3C3CHHHCHHHCHHHC3HHH/rB:s1;s2;s2;;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s5;s18;/rC:-1.9825,-.7042,1.3661;-1.5762,.323,.5919;-2.211,.5764,-.5508;-.2822,.6341,.5565;.1364,-.6053,-1.0168;-.028,1.9971,.0386;-.4421,2.1319,-.9653;1.0451,2.2136,.0586;-.545,2.7013,.7082;.4752,.1099,1.7036;.347,-.9742,1.7864;.0458,.5438,2.6193;1.53,.3905,1.6107;-.0583,-2.0294,-.619;.89,-2.5324,-.3838;-.5408,-2.5695,-1.4466;-.754,-2.0848,.2308;1.2814,-.1486,-1.5366;1.3955,.8912,-1.8536;-.873,-.0588,-1.2208;2.1466,-.8057,-1.6776;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">dlpno-ccsd(t) cc-pvtz</array>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.9825369"
                        y3="-0.7042333"
                        z3="1.3661163"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.5762495"
                        y3="0.3230326"
                        z3="0.5919322"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2109843"
                        y3="0.576434"
                        z3="-0.5507645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2821598"
                        y3="0.6341089"
                        z3="0.5565073"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1363798"
                        y3="-0.6053237"
                        z3="-1.0167519"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0279685"
                        y3="1.9970502"
                        z3="0.038559"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.4420641"
                        y3="2.1319486"
                        z3="-0.9652639"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.045083"
                        y3="2.213559"
                        z3="0.0585928"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.5450356"
                        y3="2.7013059"
                        z3="0.7081722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4752424"
                        y3="0.1099175"
                        z3="1.7036268"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.3470405"
                        y3="-0.9741609"
                        z3="1.7863924"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0457668"
                        y3="0.5437706"
                        z3="2.6193103"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.5300327"
                        y3="0.3905233"
                        z3="1.6106786"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.058325"
                        y3="-2.0293991"
                        z3="-0.6190121"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.8900349"
                        y3="-2.5323848"
                        z3="-0.3837635"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5408499"
                        y3="-2.5695261"
                        z3="-1.4466411"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.7539543"
                        y3="-2.0847586"
                        z3="0.2308499"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.2814272"
                        y3="-0.1486215"
                        z3="-1.5366393"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3954816"
                        y3="0.8912127"
                        z3="-1.8535746"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8729648"
                        y3="-0.0587893"
                        z3="-1.2207567"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1466038"
                        y3="-0.805666"
                        z3="-1.6775704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C3H6O3.C3H6/c1-3(2)6(4)5;1-3-2/h1-2H3;3H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,4,1,3,2;18,14,5/E:(1,2)(4,5);/CRV:3.3,4.1,5.1,6.3;1.3,3.3/rA:21nO1O3O1C3C3CHHHCHHHCHHHC3HHH/rB:s1;s2;s2;;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s5;s18;/rC:-1.9825,-.7042,1.3661;-1.5762,.323,.5919;-2.211,.5764,-.5508;-.2822,.6341,.5565;.1364,-.6053,-1.0168;-.028,1.9971,.0386;-.4421,2.1319,-.9653;1.0451,2.2136,.0586;-.545,2.7013,.7082;.4752,.1099,1.7036;.347,-.9742,1.7864;.0458,.5438,2.6193;1.53,.3905,1.6107;-.0583,-2.0294,-.619;.89,-2.5324,-.3838;-.5408,-2.5695,-1.4466;-.754,-2.0848,.2308;1.2814,-.1486,-1.5366;1.3955,.8912,-1.8536;-.873,-.0588,-1.2208;2.1466,-.8057,-1.6776;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80.4</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.33</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1208864.8357326419</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
