<?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="-1.6880088"
                        y3="1.2539763"
                        z3="-1.7125525"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4787274"
                        y3="0.386649"
                        z3="-0.6714312"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1486184"
                        y3="0.519765"
                        z3="0.0527648"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3223246"
                        y3="-0.8293894"
                        z3="0.4487528"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7600408"
                        y3="1.4341974"
                        z3="-0.6657938"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.6843197"
                        y3="0.9368776"
                        z3="-0.9790409"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0022968"
                        y3="2.3235518"
                        z3="-0.0729253"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.1412994"
                        y3="1.7359431"
                        z3="-1.5435596"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3993032"
                        y3="1.0252806"
                        z3="0.5987417"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.6137737"
                        y3="2.0912744"
                        z3="0.4884398"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.924469"
                        y3="0.4798838"
                        z3="1.3873697"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3858805"
                        y3="-1.1653571"
                        z3="1.7274921"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0784317"
                        y3="-0.4737978"
                        z3="2.5165303"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.7610509"
                        y3="-2.1439254"
                        z3="2.036949"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7082122"
                        y3="-1.7230991"
                        z3="-0.6756884"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.536344"
                        y3="-1.2979026"
                        z3="-1.2604013"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.1410441"
                        y3="-1.8425296"
                        z3="-1.3637658"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0137437"
                        y3="-2.711398"
                        z3="-0.3118814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="C6H10O2">
                  <atomArray count="6 10 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H10O2/c1-5(2)6(3)4-8(6)7/h1,4H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,5,9,4,3,1,2/CRV:1.3,5.3,7.1,8.3/rA:18nO1O3CC3CHHHCHHC3HHCHHH/rB:s1;s2;s3;s3;s5;s5;s5;s2s3;s9;s9;s4;s12;s12;s4;s15;s15;s15;/rC:-1.688,1.254,-1.7126;-1.4787,.3866,-.6714;-.1486,.5198,.0528;.3223,-.8294,.4488;.76,1.4342,-.6658;1.6843,.9369,-.979;1.0023,2.3236,-.0729;.1413,1.7359,-1.5436;-1.3993,1.0253,.5987;-1.6138,2.0913,.4884;-1.9245,.4799,1.3874;.3859,-1.1654,1.7275;.0784,-.4738,2.5165;.7611,-2.1439,2.0369;.7082,-1.7231,-.6757;1.5363,-1.2979,-1.2604;-.141,-1.8425,-1.3638;1.0137,-2.7114,-.3119;</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="-1.6880088"
                        y3="1.2539763"
                        z3="-1.7125525"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4787274"
                        y3="0.386649"
                        z3="-0.6714312"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1486184"
                        y3="0.519765"
                        z3="0.0527648"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3223246"
                        y3="-0.8293894"
                        z3="0.4487528"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7600408"
                        y3="1.4341974"
                        z3="-0.6657938"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.6843197"
                        y3="0.9368776"
                        z3="-0.9790409"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0022968"
                        y3="2.3235518"
                        z3="-0.0729253"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.1412994"
                        y3="1.7359431"
                        z3="-1.5435596"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3993032"
                        y3="1.0252806"
                        z3="0.5987417"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.6137737"
                        y3="2.0912744"
                        z3="0.4884398"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.924469"
                        y3="0.4798838"
                        z3="1.3873697"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3858805"
                        y3="-1.1653571"
                        z3="1.7274921"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0784317"
                        y3="-0.4737978"
                        z3="2.5165303"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.7610509"
                        y3="-2.1439254"
                        z3="2.036949"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7082122"
                        y3="-1.7230991"
                        z3="-0.6756884"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.536344"
                        y3="-1.2979026"
                        z3="-1.2604013"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.1410441"
                        y3="-1.8425296"
                        z3="-1.3637658"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0137437"
                        y3="-2.711398"
                        z3="-0.3118814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="C6H10O2">
                  <atomArray count="6 10 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H10O2/c1-5(2)6(3)4-8(6)7/h1,4H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,5,9,4,3,1,2/CRV:1.3,5.3,7.1,8.3/rA:18nO1O3CC3CHHHCHHC3HHCHHH/rB:s1;s2;s3;s3;s5;s5;s5;s2s3;s9;s9;s4;s12;s12;s4;s15;s15;s15;/rC:-1.688,1.254,-1.7126;-1.4787,.3866,-.6714;-.1486,.5198,.0528;.3223,-.8294,.4488;.76,1.4342,-.6658;1.6843,.9369,-.979;1.0023,2.3236,-.0729;.1413,1.7359,-1.5436;-1.3993,1.0253,.5987;-1.6138,2.0913,.4884;-1.9245,.4799,1.3874;.3859,-1.1654,1.7275;.0784,-.4738,2.5165;.7611,-2.1439,2.0369;.7082,-1.7231,-.6757;1.5363,-1.2979,-1.2604;-.141,-1.8425,-1.3638;1.0137,-2.7114,-.3119;</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">-1008884.7501701531</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
