<?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="-2.4834529"
                        y3="1.1773777"
                        z3="-0.9696211"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9979385"
                        y3="1.0527012"
                        z3="0.190476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7368042"
                        y3="-0.1337629"
                        z3="0.5162073"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5642338"
                        y3="0.6705202"
                        z3="0.3001037"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0661841"
                        y3="-0.557691"
                        z3="-0.3086432"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1319962"
                        y3="1.893088"
                        z3="-0.1693204"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.35237"
                        y3="2.0165455"
                        z3="-1.1349334"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.2967763"
                        y3="0.0009672"
                        z3="-0.4840121"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.4244357"
                        y3="2.7961858"
                        z3="0.3701312"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1083492"
                        y3="0.5940167"
                        z3="1.6931004"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2800785"
                        y3="0.3559069"
                        z3="2.3755682"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.5344416"
                        y3="1.5605635"
                        z3="1.985873"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.8857622"
                        y3="-0.1706186"
                        z3="1.8123485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2376448"
                        y3="-1.8790919"
                        z3="0.3622552"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.0038871"
                        y3="-2.500736"
                        z3="-0.1237457"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7222145"
                        y3="-2.4036686"
                        z3="0.26014"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4553027"
                        y3="-1.798838"
                        z3="1.4317212"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3357738"
                        y3="-0.6471575"
                        z3="-1.7520753"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.1568749"
                        y3="0.2842981"
                        z3="-2.3018035"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.4123606"
                        y3="-0.8435919"
                        z3="-1.8093082"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2086968"
                        y3="-1.4670144"
                        z3="-2.2444621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H12.O3/c1-5(2)6(3,4)7-5;1-3-2/h1H2,2-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,18,4,5,8;1,3,2/E:(3,4);(1,2)/CRV:1.3,7.2;1.1,2.1/rA:21nO1OO1CCC3HH2HCHHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s4s5;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.4835,1.1774,-.9696;-1.9979,1.0527,.1905;-1.7368,-.1338,.5162;.5642,.6705,.3001;.0662,-.5577,-.3086;.132,1.8931,-.1693;-.3524,2.0165,-1.1349;1.2968,.001,-.484;.4244,2.7962,.3701;1.1083,.594,1.6931;.2801,.3559,2.3756;1.5344,1.5606,1.9859;1.8858,-.1706,1.8123;.2376,-1.8791,.3623;1.0039,-2.5007,-.1237;-.7222,-2.4037,.2601;.4553,-1.7988,1.4317;-.3358,-.6472,-1.7521;-.1569,.2843,-2.3018;-1.4124,-.8436,-1.8093;.2087,-1.467,-2.2445;</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="-2.4834529"
                        y3="1.1773777"
                        z3="-0.9696211"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9979385"
                        y3="1.0527012"
                        z3="0.190476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7368042"
                        y3="-0.1337629"
                        z3="0.5162073"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5642338"
                        y3="0.6705202"
                        z3="0.3001037"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0661841"
                        y3="-0.557691"
                        z3="-0.3086432"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1319962"
                        y3="1.893088"
                        z3="-0.1693204"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.35237"
                        y3="2.0165455"
                        z3="-1.1349334"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.2967763"
                        y3="0.0009672"
                        z3="-0.4840121"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.4244357"
                        y3="2.7961858"
                        z3="0.3701312"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1083492"
                        y3="0.5940167"
                        z3="1.6931004"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2800785"
                        y3="0.3559069"
                        z3="2.3755682"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.5344416"
                        y3="1.5605635"
                        z3="1.985873"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.8857622"
                        y3="-0.1706186"
                        z3="1.8123485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2376448"
                        y3="-1.8790919"
                        z3="0.3622552"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.0038871"
                        y3="-2.500736"
                        z3="-0.1237457"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7222145"
                        y3="-2.4036686"
                        z3="0.26014"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4553027"
                        y3="-1.798838"
                        z3="1.4317212"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3357738"
                        y3="-0.6471575"
                        z3="-1.7520753"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.1568749"
                        y3="0.2842981"
                        z3="-2.3018035"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.4123606"
                        y3="-0.8435919"
                        z3="-1.8093082"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2086968"
                        y3="-1.4670144"
                        z3="-2.2444621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H12.O3/c1-5(2)6(3,4)7-5;1-3-2/h1H2,2-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,18,4,5,8;1,3,2/E:(3,4);(1,2)/CRV:1.3,7.2;1.1,2.1/rA:21nO1OO1CCC3HH2HCHHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s4s5;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.4835,1.1774,-.9696;-1.9979,1.0527,.1905;-1.7368,-.1338,.5162;.5642,.6705,.3001;.0662,-.5577,-.3086;.132,1.8931,-.1693;-.3524,2.0165,-1.1349;1.2968,.001,-.484;.4244,2.7962,.3701;1.1083,.594,1.6931;.2801,.3559,2.3756;1.5344,1.5606,1.9859;1.8858,-.1706,1.8123;.2376,-1.8791,.3623;1.0039,-2.5007,-.1237;-.7222,-2.4037,.2601;.4553,-1.7988,1.4317;-.3358,-.6472,-1.7521;-.1569,.2843,-2.3018;-1.4124,-.8436,-1.8093;.2087,-1.467,-2.2445;</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">-1208867.9220658473</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
