<?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="-1.5399739"
                        y3="0.0960833"
                        z3="-2.091814"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9774535"
                        y3="0.9041543"
                        z3="-0.5419394"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.5533593"
                        y3="0.2450493"
                        z3="0.4277105"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0584309"
                        y3="0.3784069"
                        z3="0.635106"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4470303"
                        y3="-0.3596302"
                        z3="-0.5216018"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2457904"
                        y3="1.849619"
                        z3="0.7120397"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.0296955"
                        y3="2.3726246"
                        z3="-0.2253345"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.312942"
                        y3="1.9678655"
                        z3="0.937469"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.3371558"
                        y3="2.3264659"
                        z3="1.5127575"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1357117"
                        y3="-0.2945613"
                        z3="1.960399"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.252232"
                        y3="-1.3201907"
                        z3="1.9437737"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.3758477"
                        y3="0.263195"
                        z3="2.75619"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.207444"
                        y3="-0.3340665"
                        z3="2.1935509"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.8408928"
                        y3="-1.7975742"
                        z3="-0.4032569"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0144897"
                        y3="-2.4860348"
                        z3="-0.1451639"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.6264956"
                        y3="-1.9591498"
                        z3="0.3509361"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.2543074"
                        y3="-2.1504755"
                        z3="-1.359132"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.1361894"
                        y3="0.182169"
                        z3="-1.7679277"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1740188"
                        y3="1.2665085"
                        z3="-1.9097921"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8317235"
                        y3="-0.7882811"
                        z3="-1.817348"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5011688"
                        y3="-0.362177"
                        z3="-2.6466219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" 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 a21" order="S"/>
                  <bond atomRefs2="a18 a1" 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(4-7)6(2,3)9-8/h7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,10,18,5,4,1,2,3/E:(2,3)/CRV:5.3,8.1/rA:21nOO1OCC3CHHHCHHHCHHHCHHH/rB:;s2;s3;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s1s5;s18;s1;s18;/rC:-1.54,.0961,-2.0918;-1.9775,.9042,-.5419;-1.5534,.245,.4277;-.0584,.3784,.6351;.447,-.3596,-.5216;.2458,1.8496,.712;.0297,2.3726,-.2253;1.3129,1.9679,.9375;-.3372,2.3265,1.5128;.1357,-.2946,1.9604;-.2522,-1.3202,1.9438;-.3758,.2632,2.7562;1.2074,-.3341,2.1936;.8409,-1.7976,-.4033;.0145,-2.486,-.1452;1.6265,-1.9591,.3509;1.2543,-2.1505,-1.3591;.1362,.1822,-1.7679;.174,1.2665,-1.9098;-1.8317,-.7883,-1.8173;.5012,-.3622,-2.6466;</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="-1.5399739"
                        y3="0.0960833"
                        z3="-2.091814"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9774535"
                        y3="0.9041543"
                        z3="-0.5419394"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.5533593"
                        y3="0.2450493"
                        z3="0.4277105"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0584309"
                        y3="0.3784069"
                        z3="0.635106"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4470303"
                        y3="-0.3596302"
                        z3="-0.5216018"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2457904"
                        y3="1.849619"
                        z3="0.7120397"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.0296955"
                        y3="2.3726246"
                        z3="-0.2253345"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.312942"
                        y3="1.9678655"
                        z3="0.937469"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.3371558"
                        y3="2.3264659"
                        z3="1.5127575"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1357117"
                        y3="-0.2945613"
                        z3="1.960399"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.252232"
                        y3="-1.3201907"
                        z3="1.9437737"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.3758477"
                        y3="0.263195"
                        z3="2.75619"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.207444"
                        y3="-0.3340665"
                        z3="2.1935509"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.8408928"
                        y3="-1.7975742"
                        z3="-0.4032569"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0144897"
                        y3="-2.4860348"
                        z3="-0.1451639"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.6264956"
                        y3="-1.9591498"
                        z3="0.3509361"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.2543074"
                        y3="-2.1504755"
                        z3="-1.359132"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.1361894"
                        y3="0.182169"
                        z3="-1.7679277"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1740188"
                        y3="1.2665085"
                        z3="-1.9097921"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8317235"
                        y3="-0.7882811"
                        z3="-1.817348"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5011688"
                        y3="-0.362177"
                        z3="-2.6466219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" 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 a21" order="S"/>
                  <bond atomRefs2="a18 a1" 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(4-7)6(2,3)9-8/h7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,10,18,5,4,1,2,3/E:(2,3)/CRV:5.3,8.1/rA:21nOO1OCC3CHHHCHHHCHHHCHHH/rB:;s2;s3;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s1s5;s18;s1;s18;/rC:-1.54,.0961,-2.0918;-1.9775,.9042,-.5419;-1.5534,.245,.4277;-.0584,.3784,.6351;.447,-.3596,-.5216;.2458,1.8496,.712;.0297,2.3726,-.2253;1.3129,1.9679,.9375;-.3372,2.3265,1.5128;.1357,-.2946,1.9604;-.2522,-1.3202,1.9438;-.3758,.2632,2.7562;1.2074,-.3341,2.1936;.8409,-1.7976,-.4033;.0145,-2.486,-.1452;1.6265,-1.9591,.3509;1.2543,-2.1505,-1.3591;.1362,.1822,-1.7679;.174,1.2665,-1.9098;-1.8317,-.7883,-1.8173;.5012,-.3622,-2.6466;</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">-1209091.6891644048</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
