<?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="-0.9481255"
                        y3="-0.1213912"
                        z3="-3.4325341"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9983525"
                        y3="1.6211929"
                        z3="-2.5726566"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.8575801"
                        y3="1.2448038"
                        z3="-1.3818839"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0432298"
                        y3="0.1447018"
                        z3="1.1592777"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4432562"
                        y3="-0.2884195"
                        z3="-0.039791"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6072403"
                        y3="1.4681063"
                        z3="1.3965703"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3759354"
                        y3="2.2108961"
                        z3="0.6255962"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.2830333"
                        y3="1.8711862"
                        z3="2.3667679"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.7027804"
                        y3="1.3694703"
                        z3="1.4407099"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2012374"
                        y3="-0.6647532"
                        z3="2.401975"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.5276097"
                        y3="-1.6939026"
                        z3="2.2199939"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.7575661"
                        y3="-0.7096709"
                        z3="2.9404591"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9211781"
                        y3="-0.1882717"
                        z3="3.0856953"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1641111"
                        y3="-1.5776187"
                        z3="-0.2773639"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6952652"
                        y3="-1.9372355"
                        z3="0.6103798"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9093706"
                        y3="-1.4570822"
                        z3="-1.0775352"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4715856"
                        y3="-2.3661447"
                        z3="-0.6101673"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2222425"
                        y3="0.420942"
                        z3="-1.3106115"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1045768"
                        y3="0.8605105"
                        z3="-1.8062572"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.902463"
                        y3="0.0191935"
                        z3="-3.4267773"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2705863"
                        y3="-0.2265132"
                        z3="-2.3118472"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a19" 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/c1-4(2)5(3)6(9-7)10-8/h6,8H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,4,5,18,2,1,3,21/E:(1,2)/CRV:4.3,5.3,7.1,10.2/rA:21nOO1OC3C3CHHHCHHHCHHHCHHH2/rB:;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s3s5;s18;s1;s1s18;/rC:-.9481,-.1214,-3.4325;-.9984,1.6212,-2.5727;-.8576,1.2448,-1.3819;.0432,.1447,1.1593;.4433,-.2884,-.0398;-.6072,1.4681,1.3966;-.3759,2.2109,.6256;-.283,1.8712,2.3668;-1.7028,1.3695,1.4407;.2012,-.6648,2.402;.5276,-1.6939,2.22;-.7576,-.7097,2.9405;.9212,-.1883,3.0857;1.1641,-1.5776,-.2774;1.6953,-1.9372,.6104;1.9094,-1.4571,-1.0775;.4716,-2.3661,-.6102;.2222,.4209,-1.3106;1.1046,.8605,-1.8063;-1.9025,.0192,-3.4268;-.2706,-.2265,-2.3118;</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="-0.9481255"
                        y3="-0.1213912"
                        z3="-3.4325341"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9983525"
                        y3="1.6211929"
                        z3="-2.5726566"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.8575801"
                        y3="1.2448038"
                        z3="-1.3818839"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0432298"
                        y3="0.1447018"
                        z3="1.1592777"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4432562"
                        y3="-0.2884195"
                        z3="-0.039791"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6072403"
                        y3="1.4681063"
                        z3="1.3965703"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3759354"
                        y3="2.2108961"
                        z3="0.6255962"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.2830333"
                        y3="1.8711862"
                        z3="2.3667679"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.7027804"
                        y3="1.3694703"
                        z3="1.4407099"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2012374"
                        y3="-0.6647532"
                        z3="2.401975"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.5276097"
                        y3="-1.6939026"
                        z3="2.2199939"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.7575661"
                        y3="-0.7096709"
                        z3="2.9404591"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9211781"
                        y3="-0.1882717"
                        z3="3.0856953"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1641111"
                        y3="-1.5776187"
                        z3="-0.2773639"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6952652"
                        y3="-1.9372355"
                        z3="0.6103798"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9093706"
                        y3="-1.4570822"
                        z3="-1.0775352"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4715856"
                        y3="-2.3661447"
                        z3="-0.6101673"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2222425"
                        y3="0.420942"
                        z3="-1.3106115"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1045768"
                        y3="0.8605105"
                        z3="-1.8062572"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.902463"
                        y3="0.0191935"
                        z3="-3.4267773"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2705863"
                        y3="-0.2265132"
                        z3="-2.3118472"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a19" 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/c1-4(2)5(3)6(9-7)10-8/h6,8H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,4,5,18,2,1,3,21/E:(1,2)/CRV:4.3,5.3,7.1,10.2/rA:21nOO1OC3C3CHHHCHHHCHHHCHHH2/rB:;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s3s5;s18;s1;s1s18;/rC:-.9481,-.1214,-3.4325;-.9984,1.6212,-2.5727;-.8576,1.2448,-1.3819;.0432,.1447,1.1593;.4433,-.2884,-.0398;-.6072,1.4681,1.3966;-.3759,2.2109,.6256;-.283,1.8712,2.3668;-1.7028,1.3695,1.4407;.2012,-.6648,2.402;.5276,-1.6939,2.22;-.7576,-.7097,2.9405;.9212,-.1883,3.0857;1.1641,-1.5776,-.2774;1.6953,-1.9372,.6104;1.9094,-1.4571,-1.0775;.4716,-2.3661,-.6102;.2222,.4209,-1.3106;1.1046,.8605,-1.8063;-1.9025,.0192,-3.4268;-.2706,-.2265,-2.3118;</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">-1209118.761756805</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
