<?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="-3.152372"
                        y3="-1.5892477"
                        z3="-0.6575116"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.0779166"
                        y3="-0.3583949"
                        z3="-0.0464159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.9564264"
                        y3="-0.5684752"
                        z3="1.2886273"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2484586"
                        y3="0.7263589"
                        z3="0.2238492"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4254063"
                        y3="-0.2823343"
                        z3="-0.0594397"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8790012"
                        y3="1.5739269"
                        z3="-0.8209898"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.5828479"
                        y3="1.2830187"
                        z3="-1.8363088"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.9771564"
                        y3="1.5241533"
                        z3="-0.7598706"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.6023642"
                        y3="2.6296273"
                        z3="-0.6744109"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6144937"
                        y3="1.0008169"
                        z3="1.639623"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.8868732"
                        y3="0.5400321"
                        z3="2.3257839"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.6441769"
                        y3="2.0832666"
                        z3="1.8330055"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.6097774"
                        y3="0.6024564"
                        z3="1.8921696"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3299854"
                        y3="-1.1423279"
                        z3="0.7614452"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.9654592"
                        y3="-0.7515577"
                        z3="1.3651281"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.0186831"
                        y3="-2.1933463"
                        z3="0.5905423"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.04794"
                        y3="-1.8918381"
                        z3="-0.4384732"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.1077418"
                        y3="-0.720519"
                        z3="-1.4017519"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.4487772"
                        y3="0.1636083"
                        z3="-1.9546602"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.0116659"
                        y3="-1.3511737"
                        z3="-1.2964158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.6464118"
                        y3="-1.2780505"
                        z3="-1.9739256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                  <bond atomRefs2="a6 a8" 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="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H10.H2O3/c1-5(2)6(3)4;1-3-2/h1H,2-4H3;1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4;1,3,2/E:(3,4);(1,2)/CRV:1.2,5.3,6.3;/rA:21nOOOC3C3CHHHCHHHC2HHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s3;s14;s1;s5;s18;s18;s18;/rC:-3.1524,-1.5892,-.6575;-3.0779,-.3584,-.0464;-2.9564,-.5685,1.2886;1.2485,.7264,.2238;.4254,-.2823,-.0594;1.879,1.5739,-.821;1.5828,1.283,-1.8363;2.9772,1.5242,-.7599;1.6024,2.6296,-.6744;1.6145,1.0008,1.6396;.8869,.54,2.3258;1.6442,2.0833,1.833;2.6098,.6025,1.8922;-.33,-1.1423,.7614;-1.9655,-.7516,1.3651;-.0187,-2.1933,.5905;-4.0479,-1.8918,-.4385;-.1077,-.7205,-1.4018;-.4488,.1636,-1.9547;-1.0117,-1.3512,-1.2964;.6464,-1.2781,-1.9739;</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="-3.152372"
                        y3="-1.5892477"
                        z3="-0.6575116"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.0779166"
                        y3="-0.3583949"
                        z3="-0.0464159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.9564264"
                        y3="-0.5684752"
                        z3="1.2886273"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2484586"
                        y3="0.7263589"
                        z3="0.2238492"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4254063"
                        y3="-0.2823343"
                        z3="-0.0594397"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8790012"
                        y3="1.5739269"
                        z3="-0.8209898"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.5828479"
                        y3="1.2830187"
                        z3="-1.8363088"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.9771564"
                        y3="1.5241533"
                        z3="-0.7598706"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.6023642"
                        y3="2.6296273"
                        z3="-0.6744109"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6144937"
                        y3="1.0008169"
                        z3="1.639623"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.8868732"
                        y3="0.5400321"
                        z3="2.3257839"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.6441769"
                        y3="2.0832666"
                        z3="1.8330055"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.6097774"
                        y3="0.6024564"
                        z3="1.8921696"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3299854"
                        y3="-1.1423279"
                        z3="0.7614452"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.9654592"
                        y3="-0.7515577"
                        z3="1.3651281"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.0186831"
                        y3="-2.1933463"
                        z3="0.5905423"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.04794"
                        y3="-1.8918381"
                        z3="-0.4384732"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.1077418"
                        y3="-0.720519"
                        z3="-1.4017519"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.4487772"
                        y3="0.1636083"
                        z3="-1.9546602"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.0116659"
                        y3="-1.3511737"
                        z3="-1.2964158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.6464118"
                        y3="-1.2780505"
                        z3="-1.9739256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                  <bond atomRefs2="a6 a8" 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="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H10.H2O3/c1-5(2)6(3)4;1-3-2/h1H,2-4H3;1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4;1,3,2/E:(3,4);(1,2)/CRV:1.2,5.3,6.3;/rA:21nOOOC3C3CHHHCHHHC2HHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s3;s14;s1;s5;s18;s18;s18;/rC:-3.1524,-1.5892,-.6575;-3.0779,-.3584,-.0464;-2.9564,-.5685,1.2886;1.2485,.7264,.2238;.4254,-.2823,-.0594;1.879,1.5739,-.821;1.5828,1.283,-1.8363;2.9772,1.5242,-.7599;1.6024,2.6296,-.6744;1.6145,1.0008,1.6396;.8869,.54,2.3258;1.6442,2.0833,1.833;2.6098,.6025,1.8922;-.33,-1.1423,.7614;-1.9655,-.7516,1.3651;-.0187,-2.1933,.5905;-4.0479,-1.8918,-.4385;-.1077,-.7205,-1.4018;-.4488,.1636,-1.9547;-1.0117,-1.3512,-1.2964;.6464,-1.2781,-1.9739;</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">-1208986.7790632665</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
