<?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="-3.471618"
                        y3="0.8385071"
                        z3="-2.8449725"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.2355153"
                        y3="1.002788"
                        z3="-1.9198374"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.3363752"
                        y3="0.1181632"
                        z3="-1.098064"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1540417"
                        y3="-0.3820953"
                        z3="-1.4000625"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4967141"
                        y3="0.0845315"
                        z3="1.8319495"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8634573"
                        y3="0.7610424"
                        z3="-0.8451645"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.2775658"
                        y3="1.3155316"
                        z3="-0.0998228"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.897995"
                        y3="0.5859245"
                        z3="-0.4908813"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.9079359"
                        y3="1.404798"
                        z3="-1.7474079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0372109"
                        y3="-1.4903774"
                        z3="-1.7013313"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9427748"
                        y3="-1.9821001"
                        z3="-0.7065917"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.6590224"
                        y3="-2.2166059"
                        z3="-2.4329418"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.1089396"
                        y3="-1.2592614"
                        z3="-1.839777"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4188631"
                        y3="-0.3499196"
                        z3="0.8027835"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.0008234"
                        y3="-0.3183562"
                        z3="-0.2186211"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4020741"
                        y3="-1.4319932"
                        z3="1.0615084"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.4715787"
                        y3="-0.0125225"
                        z3="0.8690206"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.1631297"
                        y3="0.6424257"
                        z3="2.998439"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1091423"
                        y3="1.7120266"
                        z3="2.7032904"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2343907"
                        y3="0.4033249"
                        z3="3.1419708"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5957359"
                        y3="0.574168"
                        z3="3.9365141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" 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=1/2C3H6.O3/c3*1-3-2/h2*1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,4;14,18,5;1,3,2/E:3*(1,2)/CRV:2*3.2;1.1,2.1/rA:21nO1OO1C2C2CHHHCHHHCHHHCHHH/rB:s1;s2;;;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-3.4716,.8385,-2.845;-4.2355,1.0028,-1.9198;-4.3364,.1182,-1.0981;-.154,-.3821,-1.4001;1.4967,.0845,1.8319;-.8635,.761,-.8452;-.2776,1.3155,-.0998;-1.898,.5859,-.4909;-.9079,1.4048,-1.7474;-1.0372,-1.4904,-1.7013;-.9428,-1.9821,-.7066;-.659,-2.2166,-2.4329;-2.1089,-1.2593,-1.8398;2.4189,-.3499,.8028;2.0008,-.3184,-.2186;2.4021,-1.432,1.0615;3.4716,-.0125,.869;2.1631,.6424,2.9984;2.1091,1.712,2.7033;3.2344,.4033,3.142;1.5957,.5742,3.9365;</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="-3.471618"
                        y3="0.8385071"
                        z3="-2.8449725"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.2355153"
                        y3="1.002788"
                        z3="-1.9198374"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.3363752"
                        y3="0.1181632"
                        z3="-1.098064"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1540417"
                        y3="-0.3820953"
                        z3="-1.4000625"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4967141"
                        y3="0.0845315"
                        z3="1.8319495"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8634573"
                        y3="0.7610424"
                        z3="-0.8451645"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.2775658"
                        y3="1.3155316"
                        z3="-0.0998228"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.897995"
                        y3="0.5859245"
                        z3="-0.4908813"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.9079359"
                        y3="1.404798"
                        z3="-1.7474079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0372109"
                        y3="-1.4903774"
                        z3="-1.7013313"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9427748"
                        y3="-1.9821001"
                        z3="-0.7065917"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.6590224"
                        y3="-2.2166059"
                        z3="-2.4329418"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.1089396"
                        y3="-1.2592614"
                        z3="-1.839777"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4188631"
                        y3="-0.3499196"
                        z3="0.8027835"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.0008234"
                        y3="-0.3183562"
                        z3="-0.2186211"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4020741"
                        y3="-1.4319932"
                        z3="1.0615084"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.4715787"
                        y3="-0.0125225"
                        z3="0.8690206"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.1631297"
                        y3="0.6424257"
                        z3="2.998439"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1091423"
                        y3="1.7120266"
                        z3="2.7032904"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2343907"
                        y3="0.4033249"
                        z3="3.1419708"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5957359"
                        y3="0.574168"
                        z3="3.9365141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" 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=1/2C3H6.O3/c3*1-3-2/h2*1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,4;14,18,5;1,3,2/E:3*(1,2)/CRV:2*3.2;1.1,2.1/rA:21nO1OO1C2C2CHHHCHHHCHHHCHHH/rB:s1;s2;;;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-3.4716,.8385,-2.845;-4.2355,1.0028,-1.9198;-4.3364,.1182,-1.0981;-.154,-.3821,-1.4001;1.4967,.0845,1.8319;-.8635,.761,-.8452;-.2776,1.3155,-.0998;-1.898,.5859,-.4909;-.9079,1.4048,-1.7474;-1.0372,-1.4904,-1.7013;-.9428,-1.9821,-.7066;-.659,-2.2166,-2.4329;-2.1089,-1.2593,-1.8398;2.4189,-.3499,.8028;2.0008,-.3184,-.2186;2.4021,-1.432,1.0615;3.4716,-.0125,.869;2.1631,.6424,2.9984;2.1091,1.712,2.7033;3.2344,.4033,3.142;1.5957,.5742,3.9365;</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">-1208462.983858302</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
