<?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="-3.914747"
                        y3="-0.7602877"
                        z3="0.4143072"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.1009127"
                        y3="0.4335589"
                        z3="0.3608106"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.4728233"
                        y3="1.0744624"
                        z3="-0.4542121"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8540185"
                        y3="0.6432228"
                        z3="-0.2363672"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5284226"
                        y3="-0.7274651"
                        z3="-0.302088"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2293716"
                        y3="1.0537248"
                        z3="0.1755222"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.9770416"
                        y3="0.7145945"
                        z3="-0.5563877"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.5154778"
                        y3="0.6199265"
                        z3="1.1458048"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.3129185"
                        y3="2.1448128"
                        z3="0.2526288"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1675326"
                        y3="1.5593728"
                        z3="-0.2685704"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.1308732"
                        y3="0.8079772"
                        z3="0.8105986"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.0527311"
                        y3="1.3997714"
                        z3="-0.8880047"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0437534"
                        y3="2.6079016"
                        z3="-0.0353396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7946386"
                        y3="-1.0806343"
                        z3="-0.3876312"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.5160362"
                        y3="-0.4892106"
                        z3="-0.9551929"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3422286"
                        y3="-0.0723088"
                        z3="0.7769976"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.0834043"
                        y3="-2.127079"
                        z3="-0.2462037"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.5662752"
                        y3="-1.7471259"
                        z3="0.0344736"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9997268"
                        y3="-1.5809104"
                        z3="1.0324757"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3991393"
                        y3="-1.7126428"
                        z3="-0.6830601"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1497822"
                        y3="-2.7616612"
                        z3="0.0094385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" 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 a12" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H10.O3.2H/c1-5(2)6(3)4;1-3-2;;/h1,3H2,2,4H3;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,14,18,4,5;1,3,2;11;16/E:(1,3)(2,4)(5,6);(1,2);;/CRV:1.3,3.3,5.3,6.3;1.1,2.1;;/rA:21nO1OO1C3C3CHHHC3H0HHC3HH0HCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;;s10;s10;s5;s14;;s14;s5;s18;s18;s18;/rC:-3.9147,-.7603,.4143;-4.1009,.4336,.3608;-3.4728,1.0745,-.4542;.854,.6432,-.2364;.5284,-.7275,-.3021;2.2294,1.0537,.1755;2.977,.7146,-.5564;2.5155,.6199,1.1458;2.3129,2.1448,.2526;-.1675,1.5594,-.2686;-1.1309,.808,.8106;-1.0527,1.3998,-.888;.0438,2.6079,-.0353;-.7946,-1.0806,-.3876;-1.516,-.4892,-.9552;-1.3422,-.0723,.777;-1.0834,-2.1271,-.2462;1.5663,-1.7471,.0345;1.9997,-1.5809,1.0325;2.3991,-1.7126,-.6831;1.1498,-2.7617,.0094;</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="-3.914747"
                        y3="-0.7602877"
                        z3="0.4143072"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.1009127"
                        y3="0.4335589"
                        z3="0.3608106"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.4728233"
                        y3="1.0744624"
                        z3="-0.4542121"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8540185"
                        y3="0.6432228"
                        z3="-0.2363672"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5284226"
                        y3="-0.7274651"
                        z3="-0.302088"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2293716"
                        y3="1.0537248"
                        z3="0.1755222"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.9770416"
                        y3="0.7145945"
                        z3="-0.5563877"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.5154778"
                        y3="0.6199265"
                        z3="1.1458048"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.3129185"
                        y3="2.1448128"
                        z3="0.2526288"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1675326"
                        y3="1.5593728"
                        z3="-0.2685704"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.1308732"
                        y3="0.8079772"
                        z3="0.8105986"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.0527311"
                        y3="1.3997714"
                        z3="-0.8880047"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0437534"
                        y3="2.6079016"
                        z3="-0.0353396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7946386"
                        y3="-1.0806343"
                        z3="-0.3876312"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.5160362"
                        y3="-0.4892106"
                        z3="-0.9551929"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3422286"
                        y3="-0.0723088"
                        z3="0.7769976"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.0834043"
                        y3="-2.127079"
                        z3="-0.2462037"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.5662752"
                        y3="-1.7471259"
                        z3="0.0344736"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9997268"
                        y3="-1.5809104"
                        z3="1.0324757"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3991393"
                        y3="-1.7126428"
                        z3="-0.6830601"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1497822"
                        y3="-2.7616612"
                        z3="0.0094385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" 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 a12" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H10.O3.2H/c1-5(2)6(3)4;1-3-2;;/h1,3H2,2,4H3;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,14,18,4,5;1,3,2;11;16/E:(1,3)(2,4)(5,6);(1,2);;/CRV:1.3,3.3,5.3,6.3;1.1,2.1;;/rA:21nO1OO1C3C3CHHHC3H0HHC3HH0HCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;;s10;s10;s5;s14;;s14;s5;s18;s18;s18;/rC:-3.9147,-.7603,.4143;-4.1009,.4336,.3608;-3.4728,1.0745,-.4542;.854,.6432,-.2364;.5284,-.7275,-.3021;2.2294,1.0537,.1755;2.977,.7146,-.5564;2.5155,.6199,1.1458;2.3129,2.1448,.2526;-.1675,1.5594,-.2686;-1.1309,.808,.8106;-1.0527,1.3998,-.888;.0438,2.6079,-.0353;-.7946,-1.0806,-.3876;-1.516,-.4892,-.9552;-1.3422,-.0723,.777;-1.0834,-2.1271,-.2462;1.5663,-1.7471,.0345;1.9997,-1.5809,1.0325;2.3991,-1.7126,-.6831;1.1498,-2.7617,.0094;</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">-1208835.4740440708</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
