<?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="-0.6303329"
                        y3="-0.4379959"
                        z3="1.2369783"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0236833"
                        y3="-1.0263305"
                        z3="-2.0032465"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2560548"
                        y3="-1.2564765"
                        z3="-3.3291897"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1460102"
                        y3="0.3078535"
                        z3="2.2381071"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1633218"
                        y3="0.1498836"
                        z3="-1.4808407"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3938371"
                        y3="1.6348015"
                        z3="1.8344867"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.2058501"
                        y3="1.5141913"
                        z3="1.1016568"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7791882"
                        y3="2.187608"
                        z3="2.6982768"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.3943337"
                        y3="2.2366714"
                        z3="1.3571121"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1719654"
                        y3="-0.1305756"
                        z3="3.4901989"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.5939449"
                        y3="-1.1107054"
                        z3="3.7177328"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.5147787"
                        y3="-0.0086686"
                        z3="0.3483171"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2193083"
                        y3="0.4819133"
                        z3="4.3017006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0063915"
                        y3="-2.2427768"
                        z3="-1.2285553"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1540254"
                        y3="-1.9534818"
                        z3="-0.1802446"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.9541228"
                        y3="-2.7279874"
                        z3="-1.4241787"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.8315696"
                        y3="-2.8304614"
                        z3="-1.6413791"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.0778033"
                        y3="1.1475332"
                        z3="-2.5275219"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2119905"
                        y3="2.1631035"
                        z3="-2.1441466"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8166692"
                        y3="0.8871311"
                        z3="-3.3065232"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8810926"
                        y3="1.0147695"
                        z3="-3.0587412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" 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/C3H6O2.C3H6O/c1-3-5(2)4;1-3(2)4/h1-2H3;4H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,5,3,2;10,6,4,1/CRV:3.2,4.1,5.3;1.3,3.3/rA:21nOO3O1C3C2CHHHC3HHHCHHHCHHH/rB:;s2;s1;s2;s4;s6;s6;s6;s4;s10;s1;s10;s2;s14;s14;s14;s5;s18;s18;s18;/rC:-.6303,-.438,1.237;.0237,-1.0263,-2.0032;.2561,-1.2565,-3.3292;-.146,.3079,2.2381;-.1633,.1499,-1.4808;.3938,1.6348,1.8345;1.2059,1.5142,1.1017;.7792,2.1876,2.6983;-.3943,2.2367,1.3571;-.172,-.1306,3.4902;-.5939,-1.1107,3.7177;-.5148,-.0087,.3483;.2193,.4819,4.3017;-.0064,-2.2428,-1.2286;-.154,-1.9535,-.1802;.9541,-2.728,-1.4242;-.8316,-2.8305,-1.6414;-.0778,1.1475,-2.5275;-.212,2.1631,-2.1441;-.8167,.8871,-3.3065;.8811,1.0148,-3.0587;</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="-0.6303329"
                        y3="-0.4379959"
                        z3="1.2369783"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0236833"
                        y3="-1.0263305"
                        z3="-2.0032465"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2560548"
                        y3="-1.2564765"
                        z3="-3.3291897"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1460102"
                        y3="0.3078535"
                        z3="2.2381071"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1633218"
                        y3="0.1498836"
                        z3="-1.4808407"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3938371"
                        y3="1.6348015"
                        z3="1.8344867"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.2058501"
                        y3="1.5141913"
                        z3="1.1016568"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7791882"
                        y3="2.187608"
                        z3="2.6982768"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.3943337"
                        y3="2.2366714"
                        z3="1.3571121"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1719654"
                        y3="-0.1305756"
                        z3="3.4901989"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.5939449"
                        y3="-1.1107054"
                        z3="3.7177328"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.5147787"
                        y3="-0.0086686"
                        z3="0.3483171"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2193083"
                        y3="0.4819133"
                        z3="4.3017006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0063915"
                        y3="-2.2427768"
                        z3="-1.2285553"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1540254"
                        y3="-1.9534818"
                        z3="-0.1802446"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.9541228"
                        y3="-2.7279874"
                        z3="-1.4241787"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.8315696"
                        y3="-2.8304614"
                        z3="-1.6413791"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.0778033"
                        y3="1.1475332"
                        z3="-2.5275219"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2119905"
                        y3="2.1631035"
                        z3="-2.1441466"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8166692"
                        y3="0.8871311"
                        z3="-3.3065232"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8810926"
                        y3="1.0147695"
                        z3="-3.0587412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" 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/C3H6O2.C3H6O/c1-3-5(2)4;1-3(2)4/h1-2H3;4H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,5,3,2;10,6,4,1/CRV:3.2,4.1,5.3;1.3,3.3/rA:21nOO3O1C3C2CHHHC3HHHCHHHCHHH/rB:;s2;s1;s2;s4;s6;s6;s6;s4;s10;s1;s10;s2;s14;s14;s14;s5;s18;s18;s18;/rC:-.6303,-.438,1.237;.0237,-1.0263,-2.0032;.2561,-1.2565,-3.3292;-.146,.3079,2.2381;-.1633,.1499,-1.4808;.3938,1.6348,1.8345;1.2059,1.5142,1.1017;.7792,2.1876,2.6983;-.3943,2.2367,1.3571;-.172,-.1306,3.4902;-.5939,-1.1107,3.7177;-.5148,-.0087,.3483;.2193,.4819,4.3017;-.0064,-2.2428,-1.2286;-.154,-1.9535,-.1802;.9541,-2.728,-1.4242;-.8316,-2.8305,-1.6414;-.0778,1.1475,-2.5275;-.212,2.1631,-2.1441;-.8167,.8871,-3.3065;.8811,1.0148,-3.0587;</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">-1209110.173186377</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
