<?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="C"
                        id="a1"
                        x3="-0.0102296"
                        y3="-0.4256647"
                        z3="0.4479271"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.3730619"
                        y3="0.9862114"
                        z3="0.243773"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6440612"
                        y3="-1.2041419"
                        z3="1.3176219"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-1.4682543"
                        y3="-0.8541894"
                        z3="1.9533901"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.3601331"
                        y3="-2.2550648"
                        z3="1.4528667"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6142528"
                        y3="-1.4101023"
                        z3="-1.4383373"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.0500091"
                        y3="-0.6021275"
                        z3="-1.7580587"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.0894709"
                        y3="-2.2952228"
                        z3="-1.079537"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.3385644"
                        y3="-1.6627149"
                        z3="-2.2221257"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5855883"
                        y3="1.526227"
                        z3="0.9262005"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.4841421"
                        y3="1.4484356"
                        z3="2.0186158"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.4801665"
                        y3="0.9514667"
                        z3="0.6455424"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.7542776"
                        y3="2.5801992"
                        z3="0.6719484"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.3742772"
                        y3="1.7614596"
                        z3="-0.5384173"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.1382168"
                        y3="2.8157636"
                        z3="-0.705118"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.262659"
                        y3="1.3648682"
                        z3="-1.0384176"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.2201177"
                        y3="-1.2988896"
                        z3="-0.3697735"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.4159317"
                        y3="-0.859795"
                        z3="0.1826603"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7564332"
                        y3="-0.5667179"
                        z3="-0.7107612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O">
                  <atomArray count="6 12 1" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.0636</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H7.CH3.H2O/c1-4-5(2)3;;/h1-2H2,3H3;1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,14,10,1,2;6;17/CRV:1.3,2.3,4.2,5.3;1.3;/rA:19nC2C3C3HHC3HHHCHHHC3HHOHH/rB:s1;s1;s3;s3;;s6;s6;s6;s2;s10;s10;s10;s2;s14;s14;;s17;s17;/rC:-.0102,-.4257,.4479;-.3731,.9862,.2438;-.6441,-1.2041,1.3176;-1.4683,-.8542,1.9534;-.3601,-2.2551,1.4529;.6143,-1.4101,-1.4383;-.05,-.6021,-1.7581;.0895,-2.2952,-1.0795;1.3386,-1.6627,-2.2221;-1.5856,1.5262,.9262;-1.4841,1.4484,2.0186;-2.4802,.9515,.6455;-1.7543,2.5802,.6719;.3743,1.7615,-.5384;.1382,2.8158,-.7051;1.2627,1.3649,-1.0384;2.2201,-1.2989,-.3698;1.4159,-.8598,.1827;2.7564,-.5667,-.7108;</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="C"
                        id="a1"
                        x3="-0.0102296"
                        y3="-0.4256647"
                        z3="0.4479271"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.3730619"
                        y3="0.9862114"
                        z3="0.243773"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6440612"
                        y3="-1.2041419"
                        z3="1.3176219"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-1.4682543"
                        y3="-0.8541894"
                        z3="1.9533901"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.3601331"
                        y3="-2.2550648"
                        z3="1.4528667"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6142528"
                        y3="-1.4101023"
                        z3="-1.4383373"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.0500091"
                        y3="-0.6021275"
                        z3="-1.7580587"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.0894709"
                        y3="-2.2952228"
                        z3="-1.079537"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.3385644"
                        y3="-1.6627149"
                        z3="-2.2221257"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5855883"
                        y3="1.526227"
                        z3="0.9262005"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.4841421"
                        y3="1.4484356"
                        z3="2.0186158"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.4801665"
                        y3="0.9514667"
                        z3="0.6455424"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.7542776"
                        y3="2.5801992"
                        z3="0.6719484"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.3742772"
                        y3="1.7614596"
                        z3="-0.5384173"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.1382168"
                        y3="2.8157636"
                        z3="-0.705118"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.262659"
                        y3="1.3648682"
                        z3="-1.0384176"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.2201177"
                        y3="-1.2988896"
                        z3="-0.3697735"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.4159317"
                        y3="-0.859795"
                        z3="0.1826603"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7564332"
                        y3="-0.5667179"
                        z3="-0.7107612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O">
                  <atomArray count="6 12 1" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.0636</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H7.CH3.H2O/c1-4-5(2)3;;/h1-2H2,3H3;1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,14,10,1,2;6;17/CRV:1.3,2.3,4.2,5.3;1.3;/rA:19nC2C3C3HHC3HHHCHHHC3HHOHH/rB:s1;s1;s3;s3;;s6;s6;s6;s2;s10;s10;s10;s2;s14;s14;;s17;s17;/rC:-.0102,-.4257,.4479;-.3731,.9862,.2438;-.6441,-1.2041,1.3176;-1.4683,-.8542,1.9534;-.3601,-2.2551,1.4529;.6143,-1.4101,-1.4383;-.05,-.6021,-1.7581;.0895,-2.2952,-1.0795;1.3386,-1.6627,-2.2221;-1.5856,1.5262,.9262;-1.4841,1.4484,2.0186;-2.4802,.9515,.6455;-1.7543,2.5802,.6719;.3743,1.7615,-.5384;.1382,2.8158,-.7051;1.2627,1.3649,-1.0384;2.2201,-1.2989,-.3698;1.4159,-.8598,.1827;2.7564,-.5667,-.7108;</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">-814775.4058639256</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
