<?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="-3.0765709"
                        y3="-0.4400393"
                        z3="-0.0859724"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.448624"
                        y3="-1.0902295"
                        z3="0.805894"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4996568"
                        y3="-0.3872928"
                        z3="1.2528572"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.131188"
                        y3="1.0115784"
                        z3="-0.2045398"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5080014"
                        y3="-0.1732519"
                        z3="-0.3348435"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5875749"
                        y3="1.1906733"
                        z3="-0.4072966"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.063947"
                        y3="0.3163646"
                        z3="-0.8658439"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.0800192"
                        y3="1.3861893"
                        z3="0.559456"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.7807197"
                        y3="2.0704067"
                        z3="-1.0385414"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6611079"
                        y3="2.2070774"
                        z3="0.1624374"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.7014718"
                        y3="1.9345634"
                        z3="0.3764712"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.6391771"
                        y3="2.9472683"
                        z3="-0.6532726"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.2286294"
                        y3="2.6990135"
                        z3="1.0474853"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1042253"
                        y3="-1.506706"
                        z3="-0.5880211"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.6102519"
                        y3="-0.074112"
                        z3="-0.6972263"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7204232"
                        y3="-2.2232808"
                        z3="-0.729044"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6339039"
                        y3="-1.4812057"
                        z3="-1.5550228"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.0057786"
                        y3="-2.0006284"
                        z3="0.5184505"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4544726"
                        y3="-2.0172311"
                        z3="1.4677806"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8821945"
                        y3="-1.3530336"
                        z3="0.6569893"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3698906"
                        y3="-3.0161235"
                        z3="0.3118028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" 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/C6H12.O3/c1-4-5-6(2)3;1-3-2/h5H,4H2,1-3H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,6,10,14,5,4;1,3,2/E:(2,3);(1,2)/CRV:5.3,6.3;1.1,2.1/rA:21nO1OO1C3C3CHHHCHHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s5;s14;s14;s14;s18;s18;s18;/rC:-3.0766,-.44,-.086;-2.4486,-1.0902,.8059;-1.4997,-.3873,1.2529;.1312,1.0116,-.2045;-.508,-.1733,-.3348;1.5876,1.1907,-.4073;2.0639,.3164,-.8658;2.08,1.3862,.5595;1.7807,2.0704,-1.0385;-.6611,2.2071,.1624;-1.7015,1.9346,.3765;-.6392,2.9473,-.6533;-.2286,2.699,1.0475;.1042,-1.5067,-.588;-1.6103,-.0741,-.6972;-.7204,-2.2233,-.729;.6339,-1.4812,-1.555;1.0058,-2.0006,.5185;.4545,-2.0172,1.4678;1.8822,-1.353,.657;1.3699,-3.0161,.3118;</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="-3.0765709"
                        y3="-0.4400393"
                        z3="-0.0859724"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.448624"
                        y3="-1.0902295"
                        z3="0.805894"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4996568"
                        y3="-0.3872928"
                        z3="1.2528572"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.131188"
                        y3="1.0115784"
                        z3="-0.2045398"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5080014"
                        y3="-0.1732519"
                        z3="-0.3348435"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5875749"
                        y3="1.1906733"
                        z3="-0.4072966"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.063947"
                        y3="0.3163646"
                        z3="-0.8658439"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.0800192"
                        y3="1.3861893"
                        z3="0.559456"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.7807197"
                        y3="2.0704067"
                        z3="-1.0385414"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6611079"
                        y3="2.2070774"
                        z3="0.1624374"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.7014718"
                        y3="1.9345634"
                        z3="0.3764712"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.6391771"
                        y3="2.9472683"
                        z3="-0.6532726"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.2286294"
                        y3="2.6990135"
                        z3="1.0474853"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1042253"
                        y3="-1.506706"
                        z3="-0.5880211"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.6102519"
                        y3="-0.074112"
                        z3="-0.6972263"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7204232"
                        y3="-2.2232808"
                        z3="-0.729044"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6339039"
                        y3="-1.4812057"
                        z3="-1.5550228"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.0057786"
                        y3="-2.0006284"
                        z3="0.5184505"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4544726"
                        y3="-2.0172311"
                        z3="1.4677806"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8821945"
                        y3="-1.3530336"
                        z3="0.6569893"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3698906"
                        y3="-3.0161235"
                        z3="0.3118028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" 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/C6H12.O3/c1-4-5-6(2)3;1-3-2/h5H,4H2,1-3H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,6,10,14,5,4;1,3,2/E:(2,3);(1,2)/CRV:5.3,6.3;1.1,2.1/rA:21nO1OO1C3C3CHHHCHHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s5;s14;s14;s14;s18;s18;s18;/rC:-3.0766,-.44,-.086;-2.4486,-1.0902,.8059;-1.4997,-.3873,1.2529;.1312,1.0116,-.2045;-.508,-.1733,-.3348;1.5876,1.1907,-.4073;2.0639,.3164,-.8658;2.08,1.3862,.5595;1.7807,2.0704,-1.0385;-.6611,2.2071,.1624;-1.7015,1.9346,.3765;-.6392,2.9473,-.6533;-.2286,2.699,1.0475;.1042,-1.5067,-.588;-1.6103,-.0741,-.6972;-.7204,-2.2233,-.729;.6339,-1.4812,-1.555;1.0058,-2.0006,.5185;.4545,-2.0172,1.4678;1.8822,-1.353,.657;1.3699,-3.0161,.3118;</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">-1209029.8016519728</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
