<?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="-0.8622258"
                        y3="-1.3153714"
                        z3="-0.5792802"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.238774"
                        y3="-0.9253224"
                        z3="0.1494377"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.3579994"
                        y3="0.6959325"
                        z3="1.0107075"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.104354"
                        y3="-0.1867265"
                        z3="2.1299594"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.0876912"
                        y3="-0.5966383"
                        z3="2.0448681"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.8172656"
                        y3="-1.0213492"
                        z3="2.125589"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.2020437"
                        y3="0.3559893"
                        z3="3.0790413"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5492878"
                        y3="1.4123448"
                        z3="0.0634993"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4253877"
                        y3="-0.5196853"
                        z3="-0.5716068"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.4492279"
                        y3="1.6889523"
                        z3="0.3566907"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.7374312"
                        y3="2.0618021"
                        z3="-0.7764326"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4667116"
                        y3="1.835849"
                        z3="0.0585244"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.5664066"
                        y3="0.9999265"
                        z3="-1.032584"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1382582"
                        y3="-0.2187327"
                        z3="-0.6602404"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.4072452"
                        y3="-0.9231307"
                        z3="-1.9577092"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4970935"
                        y3="-0.9563454"
                        z3="-2.5651491"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7323551"
                        y3="-1.9501503"
                        z3="-1.7525655"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1929575"
                        y3="-0.3930672"
                        z3="-2.5086274"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.361129"
                        y3="-0.0461322"
                        z3="0.1917311"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0929553"
                        y3="0.4167087"
                        z3="1.1468419"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0731297"
                        y3="0.6074137"
                        z3="-0.3265137"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8258986"
                        y3="-1.0222673"
                        z3="0.3738182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" 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/C3H8O4.C3H4/c1-3(2,6-4)7-5;1-3-2/h4-5H,1-2H3;1H,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,1,12,2,13;8,4,3/E:(1,2)(4,5)(6,7);/CRV:;1.2,3.2/rA:22nOOC2CHHHC2HHHOOCCHHHCHHH/rB:s1;;s3;s4;s4;s4;s3;s1;;s8;s10;s12;s2s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-.8622,-1.3154,-.5793;.2388,-.9253,.1494;-2.358,.6959,1.0107;-2.1044,-.1867,2.13;-1.0877,-.5966,2.0449;-2.8173,-1.0213,2.1256;-2.202,.356,3.079;-2.5493,1.4123,.0635;-1.4254,-.5197,-.5716;-.4492,1.689,.3567;-2.7374,2.0618,-.7764;.4667,1.8358,.0585;.5664,.9999,-1.0326;1.1383,-.2187,-.6602;1.4072,-.9231,-1.9577;.4971,-.9563,-2.5651;1.7324,-1.9502,-1.7526;2.193,-.3931,-2.5086;2.3611,-.0461,.1917;2.093,.4167,1.1468;3.0731,.6074,-.3265;2.8259,-1.0223,.3738;</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="-0.8622258"
                        y3="-1.3153714"
                        z3="-0.5792802"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.238774"
                        y3="-0.9253224"
                        z3="0.1494377"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.3579994"
                        y3="0.6959325"
                        z3="1.0107075"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.104354"
                        y3="-0.1867265"
                        z3="2.1299594"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.0876912"
                        y3="-0.5966383"
                        z3="2.0448681"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.8172656"
                        y3="-1.0213492"
                        z3="2.125589"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.2020437"
                        y3="0.3559893"
                        z3="3.0790413"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5492878"
                        y3="1.4123448"
                        z3="0.0634993"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4253877"
                        y3="-0.5196853"
                        z3="-0.5716068"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.4492279"
                        y3="1.6889523"
                        z3="0.3566907"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.7374312"
                        y3="2.0618021"
                        z3="-0.7764326"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4667116"
                        y3="1.835849"
                        z3="0.0585244"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.5664066"
                        y3="0.9999265"
                        z3="-1.032584"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1382582"
                        y3="-0.2187327"
                        z3="-0.6602404"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.4072452"
                        y3="-0.9231307"
                        z3="-1.9577092"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4970935"
                        y3="-0.9563454"
                        z3="-2.5651491"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7323551"
                        y3="-1.9501503"
                        z3="-1.7525655"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1929575"
                        y3="-0.3930672"
                        z3="-2.5086274"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.361129"
                        y3="-0.0461322"
                        z3="0.1917311"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0929553"
                        y3="0.4167087"
                        z3="1.1468419"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0731297"
                        y3="0.6074137"
                        z3="-0.3265137"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8258986"
                        y3="-1.0222673"
                        z3="0.3738182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" 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/C3H8O4.C3H4/c1-3(2,6-4)7-5;1-3-2/h4-5H,1-2H3;1H,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,1,12,2,13;8,4,3/E:(1,2)(4,5)(6,7);/CRV:;1.2,3.2/rA:22nOOC2CHHHC2HHHOOCCHHHCHHH/rB:s1;;s3;s4;s4;s4;s3;s1;;s8;s10;s12;s2s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-.8622,-1.3154,-.5793;.2388,-.9253,.1494;-2.358,.6959,1.0107;-2.1044,-.1867,2.13;-1.0877,-.5966,2.0449;-2.8173,-1.0213,2.1256;-2.202,.356,3.079;-2.5493,1.4123,.0635;-1.4254,-.5197,-.5716;-.4492,1.689,.3567;-2.7374,2.0618,-.7764;.4667,1.8358,.0585;.5664,.9999,-1.0326;1.1383,-.2187,-.6602;1.4072,-.9231,-1.9577;.4971,-.9563,-2.5651;1.7324,-1.9502,-1.7526;2.193,-.3931,-2.5086;2.3611,-.0461,.1917;2.093,.4167,1.1468;3.0731,.6074,-.3265;2.8259,-1.0223,.3738;</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">-1406477.4729848648</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
