<?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="-2.0243984"
                        y3="1.5992656"
                        z3="-1.3270818"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1568799"
                        y3="0.812599"
                        z3="-0.2592111"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.5720595"
                        y3="-0.4919233"
                        z3="-0.3791365"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3321286"
                        y3="0.4425704"
                        z3="0.7021704"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1405322"
                        y3="-0.4335663"
                        z3="-0.4495217"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2063874"
                        y3="1.7676512"
                        z3="0.6163542"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.1960216"
                        y3="2.2446197"
                        z3="-0.2902187"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.4918618"
                        y3="2.4071136"
                        z3="1.4561594"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.5371282"
                        y3="1.1960574"
                        z3="0.4462121"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8389453"
                        y3="-0.2109209"
                        z3="1.9392649"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.7198567"
                        y3="-0.8327951"
                        z3="1.72803"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0762751"
                        y3="-0.8720065"
                        z3="2.3753191"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1181279"
                        y3="0.5362114"
                        z3="2.6919318"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2162257"
                        y3="-1.8889202"
                        z3="-0.2779753"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1534799"
                        y3="-2.2938428"
                        z3="0.6710774"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.3046886"
                        y3="-2.0211478"
                        z3="-0.3311174"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.240274"
                        y3="-2.4627452"
                        z3="-1.0942592"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.3438482"
                        y3="0.0472776"
                        z3="-1.7983528"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0099495"
                        y3="1.0677015"
                        z3="-2.0028573"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0776801"
                        y3="-0.5988908"
                        z3="-2.5793721"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.4401585"
                        y3="-0.0143086"
                        z3="-1.837415"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H12O3/c1-5(2)6(3,4)8-9-7/h9H,1H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,18,4,5,1,3,2/E:(3,4)/CRV:1.3,5.3,7.1,9.3/rA:21nO1O3OC3CC3HHHCHHHCHHHCHHH/rB:s1;s2;;s3s4;s4;s6;s6;s2;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.0244,1.5993,-1.3271;-2.1569,.8126,-.2592;-1.5721,-.4919,-.3791;.3321,.4426,.7022;-.1405,-.4336,-.4495;.2064,1.7677,.6164;-.196,2.2446,-.2902;.4919,2.4071,1.4562;-1.5371,1.1961,.4462;.8389,-.2109,1.9393;1.7199,-.8328,1.728;.0763,-.872,2.3753;1.1181,.5362,2.6919;.2162,-1.8889,-.278;-.1535,-2.2938,.6711;1.3047,-2.0211,-.3311;-.2403,-2.4627,-1.0943;.3438,.0473,-1.7984;.0099,1.0677,-2.0029;-.0777,-.5989,-2.5794;1.4402,-.0143,-1.8374;</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="-2.0243984"
                        y3="1.5992656"
                        z3="-1.3270818"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1568799"
                        y3="0.812599"
                        z3="-0.2592111"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.5720595"
                        y3="-0.4919233"
                        z3="-0.3791365"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3321286"
                        y3="0.4425704"
                        z3="0.7021704"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1405322"
                        y3="-0.4335663"
                        z3="-0.4495217"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2063874"
                        y3="1.7676512"
                        z3="0.6163542"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.1960216"
                        y3="2.2446197"
                        z3="-0.2902187"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.4918618"
                        y3="2.4071136"
                        z3="1.4561594"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.5371282"
                        y3="1.1960574"
                        z3="0.4462121"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8389453"
                        y3="-0.2109209"
                        z3="1.9392649"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.7198567"
                        y3="-0.8327951"
                        z3="1.72803"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0762751"
                        y3="-0.8720065"
                        z3="2.3753191"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1181279"
                        y3="0.5362114"
                        z3="2.6919318"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2162257"
                        y3="-1.8889202"
                        z3="-0.2779753"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1534799"
                        y3="-2.2938428"
                        z3="0.6710774"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.3046886"
                        y3="-2.0211478"
                        z3="-0.3311174"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.240274"
                        y3="-2.4627452"
                        z3="-1.0942592"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.3438482"
                        y3="0.0472776"
                        z3="-1.7983528"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0099495"
                        y3="1.0677015"
                        z3="-2.0028573"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0776801"
                        y3="-0.5988908"
                        z3="-2.5793721"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.4401585"
                        y3="-0.0143086"
                        z3="-1.837415"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H12O3/c1-5(2)6(3,4)8-9-7/h9H,1H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,18,4,5,1,3,2/E:(3,4)/CRV:1.3,5.3,7.1,9.3/rA:21nO1O3OC3CC3HHHCHHHCHHHCHHH/rB:s1;s2;;s3s4;s4;s6;s6;s2;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.0244,1.5993,-1.3271;-2.1569,.8126,-.2592;-1.5721,-.4919,-.3791;.3321,.4426,.7022;-.1405,-.4336,-.4495;.2064,1.7677,.6164;-.196,2.2446,-.2902;.4919,2.4071,1.4562;-1.5371,1.1961,.4462;.8389,-.2109,1.9393;1.7199,-.8328,1.728;.0763,-.872,2.3753;1.1181,.5362,2.6919;.2162,-1.8889,-.278;-.1535,-2.2938,.6711;1.3047,-2.0211,-.3311;-.2403,-2.4627,-1.0943;.3438,.0473,-1.7984;.0099,1.0677,-2.0029;-.0777,-.5989,-2.5794;1.4402,-.0143,-1.8374;</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">-1209155.4074872907</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
