<?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="-1.2837346"
                        y3="1.3498869"
                        z3="0.2921807"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3232194"
                        y3="-0.3385468"
                        z3="-0.1143675"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.0045427"
                        y3="-0.7204851"
                        z3="0.7910136"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2236661"
                        y3="0.6150053"
                        z3="0.495132"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0578232"
                        y3="-0.3276807"
                        z3="-0.571441"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1113459"
                        y3="1.4235026"
                        z3="0.1385973"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0386107"
                        y3="1.9048896"
                        z3="-0.8435631"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.0575165"
                        y3="0.8750625"
                        z3="0.2439548"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.0774986"
                        y3="2.2170474"
                        z3="0.8963545"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1088585"
                        y3="0.0741707"
                        z3="1.9084562"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9466525"
                        y3="-0.616534"
                        z3="2.0754088"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.2466375"
                        y3="0.9279054"
                        z3="2.5830133"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.8408258"
                        y3="-0.4199029"
                        z3="2.1525779"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.8517509"
                        y3="-1.5437971"
                        z3="-0.383251"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.5095717"
                        y3="-1.4965621"
                        z3="0.490656"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.4068493"
                        y3="-1.8381766"
                        z3="-1.2830836"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1066018"
                        y3="-2.3305964"
                        z3="-0.1721364"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3901324"
                        y3="0.0179437"
                        z3="-1.9227343"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.0086034"
                        y3="0.9226582"
                        z3="-1.8719251"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9950736"
                        y3="-0.816426"
                        z3="-2.3064315"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.4727265"
                        y3="0.1206353"
                        z3="-2.5984117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H12O.O2/c1-5(2)6(3,4)7;1-2/h1-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,1;2,3/E:(1,2)(3,4);(1,2)/CRV:5.3,7.1;1.1,2.1/rA:21nO1O1O1CC3CHHHCHHHCHHHCHHH/rB:;s2;s1;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.2837,1.3499,.2922;-2.3232,-.3385,-.1144;-3.0045,-.7205,.791;-.2237,.615,.4951;.0578,-.3277,-.5714;1.1113,1.4235,.1386;1.0386,1.9049,-.8436;2.0575,.8751,.244;1.0775,2.217,.8964;-.1089,.0742,1.9085;-.9467,-.6165,2.0754;-.2466,.9279,2.583;.8408,-.4199,2.1526;.8518,-1.5438,-.3833;1.5096,-1.4966,.4907;1.4068,-1.8382,-1.2831;.1066,-2.3306,-.1721;-.3901,.0179,-1.9227;-1.0086,.9227,-1.8719;-.9951,-.8164,-2.3064;.4727,.1206,-2.5984;</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="-1.2837346"
                        y3="1.3498869"
                        z3="0.2921807"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3232194"
                        y3="-0.3385468"
                        z3="-0.1143675"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.0045427"
                        y3="-0.7204851"
                        z3="0.7910136"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2236661"
                        y3="0.6150053"
                        z3="0.495132"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0578232"
                        y3="-0.3276807"
                        z3="-0.571441"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1113459"
                        y3="1.4235026"
                        z3="0.1385973"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0386107"
                        y3="1.9048896"
                        z3="-0.8435631"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.0575165"
                        y3="0.8750625"
                        z3="0.2439548"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.0774986"
                        y3="2.2170474"
                        z3="0.8963545"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1088585"
                        y3="0.0741707"
                        z3="1.9084562"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9466525"
                        y3="-0.616534"
                        z3="2.0754088"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.2466375"
                        y3="0.9279054"
                        z3="2.5830133"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.8408258"
                        y3="-0.4199029"
                        z3="2.1525779"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.8517509"
                        y3="-1.5437971"
                        z3="-0.383251"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.5095717"
                        y3="-1.4965621"
                        z3="0.490656"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.4068493"
                        y3="-1.8381766"
                        z3="-1.2830836"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1066018"
                        y3="-2.3305964"
                        z3="-0.1721364"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3901324"
                        y3="0.0179437"
                        z3="-1.9227343"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.0086034"
                        y3="0.9226582"
                        z3="-1.8719251"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9950736"
                        y3="-0.816426"
                        z3="-2.3064315"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.4727265"
                        y3="0.1206353"
                        z3="-2.5984117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H12O.O2/c1-5(2)6(3,4)7;1-2/h1-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,1;2,3/E:(1,2)(3,4);(1,2)/CRV:5.3,7.1;1.1,2.1/rA:21nO1O1O1CC3CHHHCHHHCHHHCHHH/rB:;s2;s1;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.2837,1.3499,.2922;-2.3232,-.3385,-.1144;-3.0045,-.7205,.791;-.2237,.615,.4951;.0578,-.3277,-.5714;1.1113,1.4235,.1386;1.0386,1.9049,-.8436;2.0575,.8751,.244;1.0775,2.217,.8964;-.1089,.0742,1.9085;-.9467,-.6165,2.0754;-.2466,.9279,2.583;.8408,-.4199,2.1526;.8518,-1.5438,-.3833;1.5096,-1.4966,.4907;1.4068,-1.8382,-1.2831;.1066,-2.3306,-.1721;-.3901,.0179,-1.9227;-1.0086,.9227,-1.8719;-.9951,-.8164,-2.3064;.4727,.1206,-2.5984;</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">-1209110.8632426949</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
