<?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="-2.8191859"
                        y3="1.1704679"
                        z3="-0.6400997"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.5473069"
                        y3="0.7205043"
                        z3="-0.7810667"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.3598161"
                        y3="-0.4358367"
                        z3="-0.3979677"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.4248544"
                        y3="-1.248223"
                        z3="0.1651364"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.230046"
                        y3="-1.2745613"
                        z3="-0.5835708"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.853269"
                        y3="-0.6800014"
                        z3="1.0031407"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.0727574"
                        y3="-2.2442169"
                        z3="0.4500721"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.1600891"
                        y3="-0.975095"
                        z3="-0.4827792"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.7355142"
                        y3="-0.1546026"
                        z3="-1.1375055"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5156805"
                        y3="0.5218768"
                        z3="-0.2221764"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7172846"
                        y3="1.8010086"
                        z3="-0.4691704"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.1892706"
                        y3="2.2892503"
                        z3="-1.2897034"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.4269603"
                        y3="2.3732261"
                        z3="0.1287107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1058738"
                        y3="-0.3033941"
                        z3="0.8553109"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.8196083"
                        y3="0.2916031"
                        z3="1.4349418"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.6237579"
                        y3="-1.1730294"
                        z3="0.4275774"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.3333744"
                        y3="-0.6789764"
                        z3="1.5391499"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
               </bondArray>
               <formula concise="C5H8O4">
                  <atomArray count="5 8 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.05109999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H8O4/c1-4(2)8-9-5(3)7-6/h1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,4,10,3,1,2,9,8/CRV:1.3,4.3,5.3,6.1/rA:17nO1OC3CHHHOOC3C3HHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s9;s10;s11;s11;s10;s14;s14;s14;/rC:-2.8192,1.1705,-.6401;-1.5473,.7205,-.7811;-1.3598,-.4358,-.398;-2.4249,-1.2482,.1651;-3.23,-1.2746,-.5836;-2.8533,-.68,1.0031;-2.0728,-2.2442,.4501;-.1601,-.9751,-.4828;.7355,-.1546,-1.1375;1.5157,.5219,-.2222;1.7173,1.801,-.4692;1.1893,2.2893,-1.2897;2.427,2.3732,.1287;2.1059,-.3034,.8553;2.8196,.2916,1.4349;2.6238,-1.173,.4276;1.3334,-.679,1.5391;</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="-2.8191859"
                        y3="1.1704679"
                        z3="-0.6400997"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.5473069"
                        y3="0.7205043"
                        z3="-0.7810667"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.3598161"
                        y3="-0.4358367"
                        z3="-0.3979677"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.4248544"
                        y3="-1.248223"
                        z3="0.1651364"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.230046"
                        y3="-1.2745613"
                        z3="-0.5835708"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.853269"
                        y3="-0.6800014"
                        z3="1.0031407"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.0727574"
                        y3="-2.2442169"
                        z3="0.4500721"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.1600891"
                        y3="-0.975095"
                        z3="-0.4827792"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.7355142"
                        y3="-0.1546026"
                        z3="-1.1375055"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5156805"
                        y3="0.5218768"
                        z3="-0.2221764"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7172846"
                        y3="1.8010086"
                        z3="-0.4691704"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.1892706"
                        y3="2.2892503"
                        z3="-1.2897034"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.4269603"
                        y3="2.3732261"
                        z3="0.1287107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1058738"
                        y3="-0.3033941"
                        z3="0.8553109"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.8196083"
                        y3="0.2916031"
                        z3="1.4349418"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.6237579"
                        y3="-1.1730294"
                        z3="0.4275774"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.3333744"
                        y3="-0.6789764"
                        z3="1.5391499"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
               </bondArray>
               <formula concise="C5H8O4">
                  <atomArray count="5 8 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.05109999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H8O4/c1-4(2)8-9-5(3)7-6/h1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,4,10,3,1,2,9,8/CRV:1.3,4.3,5.3,6.1/rA:17nO1OC3CHHHOOC3C3HHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s9;s10;s11;s11;s10;s14;s14;s14;/rC:-2.8192,1.1705,-.6401;-1.5473,.7205,-.7811;-1.3598,-.4358,-.398;-2.4249,-1.2482,.1651;-3.23,-1.2746,-.5836;-2.8533,-.68,1.0031;-2.0728,-2.2442,.4501;-.1601,-.9751,-.4828;.7355,-.1546,-1.1375;1.5157,.5219,-.2222;1.7173,1.801,-.4692;1.1893,2.2893,-1.2897;2.427,2.3732,.1287;2.1059,-.3034,.8553;2.8196,.2916,1.4349;2.6238,-1.173,.4276;1.3334,-.679,1.5391;</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">-1300225.4331538556</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
