<?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="-1.0775585"
                        y3="0.3780497"
                        z3="-1.4355104"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.176581"
                        y3="-0.2755004"
                        z3="-0.8854249"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.0765418"
                        y3="-0.111579"
                        z3="0.4423674"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1185409"
                        y3="0.3392037"
                        z3="0.6855637"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0551702"
                        y3="-0.1121308"
                        z3="-0.7503484"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4730841"
                        y3="1.6707689"
                        z3="0.9282139"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.4377584"
                        y3="2.3796748"
                        z3="0.0971933"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.3258488"
                        y3="2.0740098"
                        z3="1.9329214"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.6583747"
                        y3="1.093662"
                        z3="0.7561321"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3463554"
                        y3="-0.5247101"
                        z3="1.7928687"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.0315059"
                        y3="-1.565825"
                        z3="1.6708478"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0135277"
                        y3="-0.1463456"
                        z3="2.7567521"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4475243"
                        y3="-0.4939634"
                        z3="1.812121"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1511496"
                        y3="-1.6094258"
                        z3="-0.9001043"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.6969786"
                        y3="-2.1051563"
                        z3="-0.4126778"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0891988"
                        y3="-1.9910907"
                        z3="-0.4760787"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1263914"
                        y3="-1.8566738"
                        z3="-1.9692694"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.2296822"
                        y3="0.5855076"
                        z3="-1.387664"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0885519"
                        y3="1.6726627"
                        z3="-1.3797688"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3325099"
                        y3="0.2524788"
                        z3="-2.4285231"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1567549"
                        y3="0.3463831"
                        z3="-0.8496114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" 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="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" 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/c1-5-4-10-9-8-7-6(5,2)3/h4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,6,4,5,1,2,3,9/E:(2,3)/CRV:5.3,10.2/rA:21nOOOC3CCHHH2CHHHCHHHCHHH/rB:s1;s2;;s1s4;s4;s6;s6;s3s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.0776,.378,-1.4355;-2.1766,-.2755,-.8854;-2.0765,-.1116,.4424;-.1185,.3392,.6856;.0552,-.1121,-.7503;-.4731,1.6708,.9282;-.4378,2.3797,.0972;-.3258,2.074,1.9329;-1.6584,1.0937,.7561;.3464,-.5247,1.7929;.0315,-1.5658,1.6708;-.0135,-.1463,2.7568;1.4475,-.494,1.8121;.1511,-1.6094,-.9001;-.697,-2.1052,-.4127;1.0892,-1.9911,-.4761;.1264,-1.8567,-1.9693;1.2297,.5855,-1.3877;1.0886,1.6727,-1.3798;1.3325,.2525,-2.4285;2.1568,.3464,-.8496;</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="-1.0775585"
                        y3="0.3780497"
                        z3="-1.4355104"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.176581"
                        y3="-0.2755004"
                        z3="-0.8854249"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.0765418"
                        y3="-0.111579"
                        z3="0.4423674"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1185409"
                        y3="0.3392037"
                        z3="0.6855637"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0551702"
                        y3="-0.1121308"
                        z3="-0.7503484"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4730841"
                        y3="1.6707689"
                        z3="0.9282139"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.4377584"
                        y3="2.3796748"
                        z3="0.0971933"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.3258488"
                        y3="2.0740098"
                        z3="1.9329214"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.6583747"
                        y3="1.093662"
                        z3="0.7561321"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3463554"
                        y3="-0.5247101"
                        z3="1.7928687"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.0315059"
                        y3="-1.565825"
                        z3="1.6708478"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0135277"
                        y3="-0.1463456"
                        z3="2.7567521"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4475243"
                        y3="-0.4939634"
                        z3="1.812121"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1511496"
                        y3="-1.6094258"
                        z3="-0.9001043"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.6969786"
                        y3="-2.1051563"
                        z3="-0.4126778"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0891988"
                        y3="-1.9910907"
                        z3="-0.4760787"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1263914"
                        y3="-1.8566738"
                        z3="-1.9692694"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.2296822"
                        y3="0.5855076"
                        z3="-1.387664"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0885519"
                        y3="1.6726627"
                        z3="-1.3797688"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3325099"
                        y3="0.2524788"
                        z3="-2.4285231"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1567549"
                        y3="0.3463831"
                        z3="-0.8496114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" 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="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" 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/c1-5-4-10-9-8-7-6(5,2)3/h4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,6,4,5,1,2,3,9/E:(2,3)/CRV:5.3,10.2/rA:21nOOOC3CCHHH2CHHHCHHHCHHH/rB:s1;s2;;s1s4;s4;s6;s6;s3s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.0776,.378,-1.4355;-2.1766,-.2755,-.8854;-2.0765,-.1116,.4424;-.1185,.3392,.6856;.0552,-.1121,-.7503;-.4731,1.6708,.9282;-.4378,2.3797,.0972;-.3258,2.074,1.9329;-1.6584,1.0937,.7561;.3464,-.5247,1.7929;.0315,-1.5658,1.6708;-.0135,-.1463,2.7568;1.4475,-.494,1.8121;.1511,-1.6094,-.9001;-.697,-2.1052,-.4127;1.0892,-1.9911,-.4761;.1264,-1.8567,-1.9693;1.2297,.5855,-1.3877;1.0886,1.6727,-1.3798;1.3325,.2525,-2.4285;2.1568,.3464,-.8496;</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">-1209139.9353129915</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
