<?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="-1.2619968"
                        y3="1.2364477"
                        z3="-1.4020462"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7739339"
                        y3="0.2534905"
                        z3="-0.9122516"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.1700133"
                        y3="0.381807"
                        z3="0.2321455"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0188633"
                        y3="-0.5902164"
                        z3="1.3596583"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.17883"
                        y3="-0.191501"
                        z3="2.3640624"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0779603"
                        y3="-1.1032249"
                        z3="-1.4695058"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3136257"
                        y3="-1.3442828"
                        z3="-2.2227944"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.0497381"
                        y3="-1.0624336"
                        z3="-1.9746389"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.0738285"
                        y3="-1.904191"
                        z3="-0.72043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.176226"
                        y3="-0.7004867"
                        z3="0.4499611"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.2092372"
                        y3="-1.5373353"
                        z3="-0.2511646"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.7686733"
                        y3="-1.3450791"
                        z3="1.3031467"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.1567012"
                        y3="-0.3859888"
                        z3="0.8148707"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5346047"
                        y3="1.7964379"
                        z3="0.5497007"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.3643801"
                        y3="2.3810347"
                        z3="0.7841367"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0192649"
                        y3="2.2759614"
                        z3="-0.3115079"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.220396"
                        y3="1.8395605"
                        z3="1.4066573"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" 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 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" 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/c1-5(7)6(2)3-4-6/h3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,14,4,10,2,3,1/E:(3,4)/CRV:5.3,7.1/rA:17nO1C3CCHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s6;s6;s6;s3s4;s10;s4;s10;s3;s14;s14;s14;/rC:-1.262,1.2364,-1.402;-.7739,.2535,-.9123;.17,.3818,.2321;.0189,-.5902,1.3597;.1788,-.1915,2.3641;-1.078,-1.1032,-1.4695;-.3136,-1.3443,-2.2228;-2.0497,-1.0624,-1.9746;-1.0738,-1.9042,-.7204;1.1762,-.7005,.45;1.2092,-1.5373,-.2512;-.7687,-1.3451,1.3031;2.1567,-.386,.8149;.5346,1.7964,.5497;-.3644,2.381,.7841;1.0193,2.276,-.3115;1.2204,1.8396,1.4067;</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="-1.2619968"
                        y3="1.2364477"
                        z3="-1.4020462"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7739339"
                        y3="0.2534905"
                        z3="-0.9122516"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.1700133"
                        y3="0.381807"
                        z3="0.2321455"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0188633"
                        y3="-0.5902164"
                        z3="1.3596583"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.17883"
                        y3="-0.191501"
                        z3="2.3640624"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0779603"
                        y3="-1.1032249"
                        z3="-1.4695058"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3136257"
                        y3="-1.3442828"
                        z3="-2.2227944"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.0497381"
                        y3="-1.0624336"
                        z3="-1.9746389"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.0738285"
                        y3="-1.904191"
                        z3="-0.72043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.176226"
                        y3="-0.7004867"
                        z3="0.4499611"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.2092372"
                        y3="-1.5373353"
                        z3="-0.2511646"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.7686733"
                        y3="-1.3450791"
                        z3="1.3031467"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.1567012"
                        y3="-0.3859888"
                        z3="0.8148707"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5346047"
                        y3="1.7964379"
                        z3="0.5497007"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.3643801"
                        y3="2.3810347"
                        z3="0.7841367"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0192649"
                        y3="2.2759614"
                        z3="-0.3115079"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.220396"
                        y3="1.8395605"
                        z3="1.4066573"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" 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 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" 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/c1-5(7)6(2)3-4-6/h3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,14,4,10,2,3,1/E:(3,4)/CRV:5.3,7.1/rA:17nO1C3CCHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s6;s6;s6;s3s4;s10;s4;s10;s3;s14;s14;s14;/rC:-1.262,1.2364,-1.402;-.7739,.2535,-.9123;.17,.3818,.2321;.0189,-.5902,1.3597;.1788,-.1915,2.3641;-1.078,-1.1032,-1.4695;-.3136,-1.3443,-2.2228;-2.0497,-1.0624,-1.9746;-1.0738,-1.9042,-.7204;1.1762,-.7005,.45;1.2092,-1.5373,-.2512;-.7687,-1.3451,1.3031;2.1567,-.386,.8149;.5346,1.7964,.5497;-.3644,2.381,.7841;1.0193,2.276,-.3115;1.2204,1.8396,1.4067;</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">-812128.0257167799</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
