<?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="-1.5152367"
                        y3="1.2970037"
                        z3="0.5405492"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0251085"
                        y3="-0.3387938"
                        z3="-0.9983499"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.414585"
                        y3="-1.4529092"
                        z3="-0.3808127"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.0380859"
                        y3="0.5475185"
                        z3="-0.5016322"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2343125"
                        y3="-0.6984451"
                        z3="-0.1040102"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2617224"
                        y3="0.1158093"
                        z3="1.7533033"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.4793027"
                        y3="0.0196495"
                        z3="2.8251429"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.9747597"
                        y3="1.1598699"
                        z3="1.5643163"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.1944858"
                        y3="-0.0909448"
                        z3="1.2109803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5321929"
                        y3="1.4903317"
                        z3="-1.5406185"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.3618792"
                        y3="2.1420415"
                        z3="-1.8426297"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.1579548"
                        y3="0.9571531"
                        z3="-2.4193868"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2624013"
                        y3="2.1196545"
                        z3="-1.1209176"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1515492"
                        y3="-0.8184317"
                        z3="1.343663"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.017777"
                        y3="0.7182015"
                        z3="1.1269457"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7415085"
                        y3="-0.6397527"
                        z3="1.9591528"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4312751"
                        y3="-1.8680158"
                        z3="1.5261082"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8633185"
                        y3="-1.0844192"
                        z3="-1.0526602"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4721133"
                        y3="-1.1407406"
                        z3="-2.0759099"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2584599"
                        y3="-2.073873"
                        z3="-0.7840566"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.6892533"
                        y3="-0.3609074"
                        z3="-1.0291771"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a14" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" 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/C6H12O3/c1-4-5(2)6(3,7)9-8-5/h7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,18,10,14,5,4,1,3,2/rA:21nOOOCCCHHHCHHHCHHHCHHH/rB:;s2;s1s2;s3s4;;s6;s6;s6;s4;s10;s10;s10;s5s6;s1;s14;s14;s5;s18;s18;s18;/rC:-1.5152,1.297,.5405;-2.0251,-.3388,-.9983;-1.4146,-1.4529,-.3808;-1.0381,.5475,-.5016;-.2343,-.6984,-.104;1.2617,.1158,1.7533;1.4793,.0196,2.8251;.9748,1.1599,1.5643;2.1945,-.0909,1.211;-.5322,1.4903,-1.5406;-1.3619,2.142,-1.8426;-.158,.9572,-2.4194;.2624,2.1197,-1.1209;.1515,-.8184,1.3437;-2.0178,.7182,1.1269;-.7415,-.6398,1.9592;.4313,-1.868,1.5261;.8633,-1.0844,-1.0527;.4721,-1.1407,-2.0759;1.2585,-2.0739,-.7841;1.6893,-.3609,-1.0292;</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="-1.5152367"
                        y3="1.2970037"
                        z3="0.5405492"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0251085"
                        y3="-0.3387938"
                        z3="-0.9983499"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.414585"
                        y3="-1.4529092"
                        z3="-0.3808127"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.0380859"
                        y3="0.5475185"
                        z3="-0.5016322"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2343125"
                        y3="-0.6984451"
                        z3="-0.1040102"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2617224"
                        y3="0.1158093"
                        z3="1.7533033"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.4793027"
                        y3="0.0196495"
                        z3="2.8251429"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.9747597"
                        y3="1.1598699"
                        z3="1.5643163"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.1944858"
                        y3="-0.0909448"
                        z3="1.2109803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5321929"
                        y3="1.4903317"
                        z3="-1.5406185"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.3618792"
                        y3="2.1420415"
                        z3="-1.8426297"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.1579548"
                        y3="0.9571531"
                        z3="-2.4193868"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2624013"
                        y3="2.1196545"
                        z3="-1.1209176"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1515492"
                        y3="-0.8184317"
                        z3="1.343663"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.017777"
                        y3="0.7182015"
                        z3="1.1269457"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7415085"
                        y3="-0.6397527"
                        z3="1.9591528"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4312751"
                        y3="-1.8680158"
                        z3="1.5261082"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8633185"
                        y3="-1.0844192"
                        z3="-1.0526602"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4721133"
                        y3="-1.1407406"
                        z3="-2.0759099"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2584599"
                        y3="-2.073873"
                        z3="-0.7840566"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.6892533"
                        y3="-0.3609074"
                        z3="-1.0291771"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a14" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" 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/C6H12O3/c1-4-5(2)6(3,7)9-8-5/h7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,18,10,14,5,4,1,3,2/rA:21nOOOCCCHHHCHHHCHHHCHHH/rB:;s2;s1s2;s3s4;;s6;s6;s6;s4;s10;s10;s10;s5s6;s1;s14;s14;s5;s18;s18;s18;/rC:-1.5152,1.297,.5405;-2.0251,-.3388,-.9983;-1.4146,-1.4529,-.3808;-1.0381,.5475,-.5016;-.2343,-.6984,-.104;1.2617,.1158,1.7533;1.4793,.0196,2.8251;.9748,1.1599,1.5643;2.1945,-.0909,1.211;-.5322,1.4903,-1.5406;-1.3619,2.142,-1.8426;-.158,.9572,-2.4194;.2624,2.1197,-1.1209;.1515,-.8184,1.3437;-2.0178,.7182,1.1269;-.7415,-.6398,1.9592;.4313,-1.868,1.5261;.8633,-1.0844,-1.0527;.4721,-1.1407,-2.0759;1.2585,-2.0739,-.7841;1.6893,-.3609,-1.0292;</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">-1209598.2476962775</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
