<?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="-1.9406277"
                        y3="0.8339305"
                        z3="-0.8265777"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3494012"
                        y3="-0.2988072"
                        z3="-0.3525742"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5010023"
                        y3="-0.2512981"
                        z3="0.8962948"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4576948"
                        y3="0.5279696"
                        z3="-0.1869351"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1291386"
                        y3="-0.8362758"
                        z3="0.040615"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9775177"
                        y3="0.974622"
                        z3="-1.5217473"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.6013085"
                        y3="0.3712652"
                        z3="-2.3549452"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.0769774"
                        y3="0.9054138"
                        z3="-1.5271129"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.7162106"
                        y3="2.0240644"
                        z3="-1.7172791"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9496254"
                        y3="1.3469004"
                        z3="0.9638815"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.3450484"
                        y3="1.1961677"
                        z3="1.8664332"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.9348513"
                        y3="2.4166426"
                        z3="0.7158095"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.9929679"
                        y3="1.0813779"
                        z3="1.2051236"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5376278"
                        y3="-1.5306754"
                        z3="-0.9206845"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.8696632"
                        y3="0.8877585"
                        z3="-0.3766429"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9033045"
                        y3="-2.5405405"
                        z3="-0.7216885"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6447206"
                        y3="-1.1591697"
                        z3="-1.9409454"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.1560692"
                        y3="-1.3844045"
                        z3="1.4212832"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.6998417"
                        y3="-0.9513653"
                        z3="1.9690364"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.084857"
                        y3="-1.1407831"
                        z3="1.9535644"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.023922"
                        y3="-2.472793"
                        z3="1.4150912"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a15" 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="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" 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/c1-5(2)6(3,4)10-9-8-7/h1H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,3,2,1,15/E:(3,4)/CRV:1.3,5.3,7.1,10.2/rA:21nOOO1CC3CHHHCHHHC3H2HHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s1s4;s14;s14;s5;s18;s18;s18;/rC:-1.9406,.8339,-.8266;-2.3494,-.2988,-.3526;-2.501,-.2513,.8963;.4577,.528,-.1869;.1291,-.8363,.0406;.9775,.9746,-1.5217;.6013,.3713,-2.3549;2.077,.9054,-1.5271;.7162,2.0241,-1.7173;.9496,1.3469,.9639;.345,1.1962,1.8664;.9349,2.4166,.7158;1.993,1.0814,1.2051;-.5376,-1.5307,-.9207;-.8697,.8878,-.3766;-.9033,-2.5405,-.7217;-.6447,-1.1592,-1.9409;.1561,-1.3844,1.4213;-.6998,-.9514,1.969;1.0849,-1.1408,1.9536;.0239,-2.4728,1.4151;</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="-1.9406277"
                        y3="0.8339305"
                        z3="-0.8265777"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3494012"
                        y3="-0.2988072"
                        z3="-0.3525742"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5010023"
                        y3="-0.2512981"
                        z3="0.8962948"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4576948"
                        y3="0.5279696"
                        z3="-0.1869351"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1291386"
                        y3="-0.8362758"
                        z3="0.040615"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9775177"
                        y3="0.974622"
                        z3="-1.5217473"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.6013085"
                        y3="0.3712652"
                        z3="-2.3549452"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.0769774"
                        y3="0.9054138"
                        z3="-1.5271129"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.7162106"
                        y3="2.0240644"
                        z3="-1.7172791"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9496254"
                        y3="1.3469004"
                        z3="0.9638815"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.3450484"
                        y3="1.1961677"
                        z3="1.8664332"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.9348513"
                        y3="2.4166426"
                        z3="0.7158095"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.9929679"
                        y3="1.0813779"
                        z3="1.2051236"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5376278"
                        y3="-1.5306754"
                        z3="-0.9206845"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.8696632"
                        y3="0.8877585"
                        z3="-0.3766429"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9033045"
                        y3="-2.5405405"
                        z3="-0.7216885"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6447206"
                        y3="-1.1591697"
                        z3="-1.9409454"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.1560692"
                        y3="-1.3844045"
                        z3="1.4212832"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.6998417"
                        y3="-0.9513653"
                        z3="1.9690364"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.084857"
                        y3="-1.1407831"
                        z3="1.9535644"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.023922"
                        y3="-2.472793"
                        z3="1.4150912"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a15" 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="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" 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/c1-5(2)6(3,4)10-9-8-7/h1H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,3,2,1,15/E:(3,4)/CRV:1.3,5.3,7.1,10.2/rA:21nOOO1CC3CHHHCHHHC3H2HHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s1s4;s14;s14;s5;s18;s18;s18;/rC:-1.9406,.8339,-.8266;-2.3494,-.2988,-.3526;-2.501,-.2513,.8963;.4577,.528,-.1869;.1291,-.8363,.0406;.9775,.9746,-1.5217;.6013,.3713,-2.3549;2.077,.9054,-1.5271;.7162,2.0241,-1.7173;.9496,1.3469,.9639;.345,1.1962,1.8664;.9349,2.4166,.7158;1.993,1.0814,1.2051;-.5376,-1.5307,-.9207;-.8697,.8878,-.3766;-.9033,-2.5405,-.7217;-.6447,-1.1592,-1.9409;.1561,-1.3844,1.4213;-.6998,-.9514,1.969;1.0849,-1.1408,1.9536;.0239,-2.4728,1.4151;</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">-1209023.5109536396</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
