<?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="-1.5535349"
                        y3="1.2853802"
                        z3="-1.1257393"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7145361"
                        y3="0.4549372"
                        z3="-0.9007744"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.2190974"
                        y3="0.637989"
                        z3="0.251814"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4106752"
                        y3="-0.2845671"
                        z3="1.1883673"/>
                  <atom elementType="H"
                        id="a5"
                        x3="1.0949762"
                        y3="-0.0182771"
                        z3="2.0032694"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4981869"
                        y3="-0.6959839"
                        z3="-1.8297416"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.1216519"
                        y3="-1.5955294"
                        z3="-1.3314209"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.268118"
                        y3="-0.3812978"
                        z3="-2.5548596"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4232331"
                        y3="-0.9021315"
                        z3="-2.3810798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2342484"
                        y3="-1.6174944"
                        z3="1.3111987"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.06609"
                        y3="-1.7622704"
                        z3="0.611737"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.6372063"
                        y3="-1.7438975"
                        z3="2.3261948"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.4937979"
                        y3="-2.429802"
                        z3="1.1612578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.8299361"
                        y3="1.9944272"
                        z3="0.3124842"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0294942"
                        y3="2.7475423"
                        z3="0.3079418"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.4623993"
                        y3="2.1910559"
                        z3="-0.5661963"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4401934"
                        y3="2.1199193"
                        z3="1.2155467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="C6H10O">
                  <atomArray count="6 10 1" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,6,4,3,2,1/CRV:4.3,5.3,6.3,7.1/rA:17nO1C3C3C3HCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s6;s6;s6;s4;s10;s10;s10;s3;s14;s14;s14;/rC:-1.5535,1.2854,-1.1257;-.7145,.4549,-.9008;.2191,.638,.2518;.4107,-.2846,1.1884;1.095,-.0183,2.0033;-.4982,-.696,-1.8297;-.1217,-1.5955,-1.3314;.2681,-.3813,-2.5549;-1.4232,-.9021,-2.3811;-.2342,-1.6175,1.3112;-1.0661,-1.7623,.6117;-.6372,-1.7439,2.3262;.4938,-2.4298,1.1613;.8299,1.9944,.3125;.0295,2.7475,.3079;1.4624,2.1911,-.5662;1.4402,2.1199,1.2155;</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="-1.5535349"
                        y3="1.2853802"
                        z3="-1.1257393"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7145361"
                        y3="0.4549372"
                        z3="-0.9007744"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.2190974"
                        y3="0.637989"
                        z3="0.251814"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4106752"
                        y3="-0.2845671"
                        z3="1.1883673"/>
                  <atom elementType="H"
                        id="a5"
                        x3="1.0949762"
                        y3="-0.0182771"
                        z3="2.0032694"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4981869"
                        y3="-0.6959839"
                        z3="-1.8297416"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.1216519"
                        y3="-1.5955294"
                        z3="-1.3314209"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.268118"
                        y3="-0.3812978"
                        z3="-2.5548596"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4232331"
                        y3="-0.9021315"
                        z3="-2.3810798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2342484"
                        y3="-1.6174944"
                        z3="1.3111987"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.06609"
                        y3="-1.7622704"
                        z3="0.611737"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.6372063"
                        y3="-1.7438975"
                        z3="2.3261948"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.4937979"
                        y3="-2.429802"
                        z3="1.1612578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.8299361"
                        y3="1.9944272"
                        z3="0.3124842"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0294942"
                        y3="2.7475423"
                        z3="0.3079418"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.4623993"
                        y3="2.1910559"
                        z3="-0.5661963"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4401934"
                        y3="2.1199193"
                        z3="1.2155467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="C6H10O">
                  <atomArray count="6 10 1" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,6,4,3,2,1/CRV:4.3,5.3,6.3,7.1/rA:17nO1C3C3C3HCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s6;s6;s6;s4;s10;s10;s10;s3;s14;s14;s14;/rC:-1.5535,1.2854,-1.1257;-.7145,.4549,-.9008;.2191,.638,.2518;.4107,-.2846,1.1884;1.095,-.0183,2.0033;-.4982,-.696,-1.8297;-.1217,-1.5955,-1.3314;.2681,-.3813,-2.5549;-1.4232,-.9021,-2.3811;-.2342,-1.6175,1.3112;-1.0661,-1.7623,.6117;-.6372,-1.7439,2.3262;.4938,-2.4298,1.1613;.8299,1.9944,.3125;.0295,2.7475,.3079;1.4624,2.1911,-.5662;1.4402,2.1199,1.2155;</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">-812141.6669427651</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
