<?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="-0.6399033"
                        y3="1.1016803"
                        z3="-1.2642977"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1191488"
                        y3="0.8837169"
                        z3="-0.0212424"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6543725"
                        y3="-0.2183503"
                        z3="0.2165671"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1746553"
                        y3="-0.4024992"
                        z3="1.5793909"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.7576099"
                        y3="-1.3350125"
                        z3="1.9778622"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.2719104"
                        y3="-0.4705105"
                        z3="1.5554667"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.8649093"
                        y3="0.4336562"
                        z3="2.2156839"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8965694"
                        y3="-1.159952"
                        z3="-0.8770576"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.9474829"
                        y3="-1.6717621"
                        z3="-1.0814862"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.1509392"
                        y3="-0.5755543"
                        z3="-1.7721668"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.6624173"
                        y3="-1.8951636"
                        z3="-0.6072106"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4656603"
                        y3="-1.2440487"
                        z3="0.8571587"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.097276"
                        y3="-0.079566"
                        z3="1.0710834"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7735191"
                        y3="0.3914194"
                        z3="0.1338217"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2518747"
                        y3="1.7642997"
                        z3="0.3196536"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.5921138"
                        y3="2.3679942"
                        z3="-0.326747"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2872152"
                        y3="1.885977"
                        z3="-0.0204838"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1330707"
                        y3="2.0861849"
                        z3="1.3599964"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9126103"
                        y3="-0.3457285"
                        z3="-1.1059688"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.9376507"
                        y3="-0.1204733"
                        z3="-1.5960018"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9482206"
                        y3="-1.4213914"
                        z3="-0.8958826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.740707"
                        y3="0.0250841"
                        z3="-1.7181391"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/2C3H6O2/c2*1-3(2)5-4/h2*1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;15,19,14,12,13/E:2*(1,2)/CRV:2*3.3,4.1/rA:22nO1OC3CHHHCHHHO1OC3CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-.6399,1.1017,-1.2643;-1.1191,.8837,-.0212;-1.6544,-.2184,.2166;-2.1747,-.4025,1.5794;-1.7576,-1.335,1.9779;-3.2719,-.4705,1.5555;-1.8649,.4337,2.2157;-1.8966,-1.16,-.8771;-.9475,-1.6718,-1.0815;-2.1509,-.5756,-1.7722;-2.6624,-1.8952,-.6072;.4657,-1.244,.8572;1.0973,-.0796,1.0711;1.7735,.3914,.1338;2.2519,1.7643,.3197;1.5921,2.368,-.3267;3.2872,1.886,-.0205;2.1331,2.0862,1.36;1.9126,-.3457,-1.106;.9377,-.1205,-1.596;1.9482,-1.4214,-.8959;2.7407,.0251,-1.7181;</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="-0.6399033"
                        y3="1.1016803"
                        z3="-1.2642977"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1191488"
                        y3="0.8837169"
                        z3="-0.0212424"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6543725"
                        y3="-0.2183503"
                        z3="0.2165671"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1746553"
                        y3="-0.4024992"
                        z3="1.5793909"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.7576099"
                        y3="-1.3350125"
                        z3="1.9778622"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.2719104"
                        y3="-0.4705105"
                        z3="1.5554667"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.8649093"
                        y3="0.4336562"
                        z3="2.2156839"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8965694"
                        y3="-1.159952"
                        z3="-0.8770576"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.9474829"
                        y3="-1.6717621"
                        z3="-1.0814862"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.1509392"
                        y3="-0.5755543"
                        z3="-1.7721668"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.6624173"
                        y3="-1.8951636"
                        z3="-0.6072106"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4656603"
                        y3="-1.2440487"
                        z3="0.8571587"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.097276"
                        y3="-0.079566"
                        z3="1.0710834"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7735191"
                        y3="0.3914194"
                        z3="0.1338217"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2518747"
                        y3="1.7642997"
                        z3="0.3196536"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.5921138"
                        y3="2.3679942"
                        z3="-0.326747"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2872152"
                        y3="1.885977"
                        z3="-0.0204838"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1330707"
                        y3="2.0861849"
                        z3="1.3599964"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9126103"
                        y3="-0.3457285"
                        z3="-1.1059688"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.9376507"
                        y3="-0.1204733"
                        z3="-1.5960018"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9482206"
                        y3="-1.4213914"
                        z3="-0.8958826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.740707"
                        y3="0.0250841"
                        z3="-1.7181391"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/2C3H6O2/c2*1-3(2)5-4/h2*1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;15,19,14,12,13/E:2*(1,2)/CRV:2*3.3,4.1/rA:22nO1OC3CHHHCHHHO1OC3CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-.6399,1.1017,-1.2643;-1.1191,.8837,-.0212;-1.6544,-.2184,.2166;-2.1747,-.4025,1.5794;-1.7576,-1.335,1.9779;-3.2719,-.4705,1.5555;-1.8649,.4337,2.2157;-1.8966,-1.16,-.8771;-.9475,-1.6718,-1.0815;-2.1509,-.5756,-1.7722;-2.6624,-1.8952,-.6072;.4657,-1.244,.8572;1.0973,-.0796,1.0711;1.7735,.3914,.1338;2.2519,1.7643,.3197;1.5921,2.368,-.3267;3.2872,1.886,-.0205;2.1331,2.0862,1.36;1.9126,-.3457,-1.106;.9377,-.1205,-1.596;1.9482,-1.4214,-.8959;2.7407,.0251,-1.7181;</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">-1406378.9184000036</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
