<?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="0.0271085"
                        y3="-0.8286723"
                        z3="0.5038421"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.3698694"
                        y3="0.4763742"
                        z3="-0.0547973"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8774465"
                        y3="-1.572016"
                        z3="1.2484967"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-1.688169"
                        y3="-1.1143293"
                        z3="1.8054422"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.6513646"
                        y3="-2.6219095"
                        z3="1.4615522"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2973827"
                        y3="-1.2457126"
                        z3="0.2450371"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.6242983"
                        y3="-0.6762451"
                        z3="0.3403779"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.0162499"
                        y3="-0.5537115"
                        z3="-0.2070697"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.6451084"
                        y3="-2.2289249"
                        z3="0.577666"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0406206"
                        y3="1.3520392"
                        z3="0.7830505"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9193385"
                        y3="1.2858117"
                        z3="1.8665759"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.500463"
                        y3="0.1196515"
                        z3="0.4760608"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.5241317"
                        y3="2.2464728"
                        z3="0.3821153"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1716994"
                        y3="0.5891964"
                        z3="-1.3996875"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.3383213"
                        y3="1.538396"
                        z3="-1.9181998"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0346791"
                        y3="-0.295256"
                        z3="-2.0044971"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.8490238"
                        y3="1.2526216"
                        z3="-1.1011386"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.9468645"
                        y3="0.9192529"
                        z3="-1.9994787"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.8893056"
                        y3="1.3569609"
                        z3="-1.0053481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <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="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 a19" order="S"/>
                  <bond atomRefs2="a17 a18" 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/C6H8.H2O.2H/c1-5(2)6(3)4;;;/h1-4H2;1H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,6,10,14,1,2;17;7;12/E:(1,2,3,4)(5,6);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:19nC3C3C3HHC3H0HHC3HH0HC3HHOHH/rB:s1;s1;s3;s3;s1;;s6;s6;s2;s10;;s10;s2;s14;s14;;s17;s17;/rC:.0271,-.8287,.5038;-.3699,.4764,-.0548;-.8774,-1.572,1.2485;-1.6882,-1.1143,1.8054;-.6514,-2.6219,1.4616;1.2974,-1.2457,.245;-2.6243,-.6762,.3404;2.0162,-.5537,-.2071;1.6451,-2.2289,.5777;-1.0406,1.352,.7831;-.9193,1.2858,1.8666;-2.5005,.1197,.4761;-1.5241,2.2465,.3821;-.1717,.5892,-1.3997;-.3383,1.5384,-1.9182;.0347,-.2953,-2.0045;2.849,1.2526,-1.1011;2.9469,.9193,-1.9995;1.8893,1.357,-1.0053;</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="0.0271085"
                        y3="-0.8286723"
                        z3="0.5038421"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.3698694"
                        y3="0.4763742"
                        z3="-0.0547973"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8774465"
                        y3="-1.572016"
                        z3="1.2484967"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-1.688169"
                        y3="-1.1143293"
                        z3="1.8054422"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.6513646"
                        y3="-2.6219095"
                        z3="1.4615522"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2973827"
                        y3="-1.2457126"
                        z3="0.2450371"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.6242983"
                        y3="-0.6762451"
                        z3="0.3403779"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.0162499"
                        y3="-0.5537115"
                        z3="-0.2070697"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.6451084"
                        y3="-2.2289249"
                        z3="0.577666"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0406206"
                        y3="1.3520392"
                        z3="0.7830505"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9193385"
                        y3="1.2858117"
                        z3="1.8665759"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.500463"
                        y3="0.1196515"
                        z3="0.4760608"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.5241317"
                        y3="2.2464728"
                        z3="0.3821153"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1716994"
                        y3="0.5891964"
                        z3="-1.3996875"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.3383213"
                        y3="1.538396"
                        z3="-1.9181998"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0346791"
                        y3="-0.295256"
                        z3="-2.0044971"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.8490238"
                        y3="1.2526216"
                        z3="-1.1011386"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.9468645"
                        y3="0.9192529"
                        z3="-1.9994787"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.8893056"
                        y3="1.3569609"
                        z3="-1.0053481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <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="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 a19" order="S"/>
                  <bond atomRefs2="a17 a18" 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/C6H8.H2O.2H/c1-5(2)6(3)4;;;/h1-4H2;1H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,6,10,14,1,2;17;7;12/E:(1,2,3,4)(5,6);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:19nC3C3C3HHC3H0HHC3HH0HC3HHOHH/rB:s1;s1;s3;s3;s1;;s6;s6;s2;s10;;s10;s2;s14;s14;;s17;s17;/rC:.0271,-.8287,.5038;-.3699,.4764,-.0548;-.8774,-1.572,1.2485;-1.6882,-1.1143,1.8054;-.6514,-2.6219,1.4616;1.2974,-1.2457,.245;-2.6243,-.6762,.3404;2.0162,-.5537,-.2071;1.6451,-2.2289,.5777;-1.0406,1.352,.7831;-.9193,1.2858,1.8666;-2.5005,.1197,.4761;-1.5241,2.2465,.3821;-.1717,.5892,-1.3997;-.3383,1.5384,-1.9182;.0347,-.2953,-2.0045;2.849,1.2526,-1.1011;2.9469,.9193,-1.9995;1.8893,1.357,-1.0053;</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">-814788.2149282175</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
