<?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="-2.2135687"
                        y3="-0.6873823"
                        z3="0.1064137"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.1296408"
                        y3="-0.4077507"
                        z3="0.0348597"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-1.8225397"
                        y3="-0.6120337"
                        z3="-0.8056497"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.6751306"
                        y3="-0.2630467"
                        z3="-1.9327134"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.0792789"
                        y3="0.6859071"
                        z3="-1.1985144"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5370741"
                        y3="0.321467"
                        z3="-0.179051"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.110479"
                        y3="1.3992447"
                        z3="0.6390592"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.9302936"
                        y3="2.374374"
                        z3="0.1730277"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.187615"
                        y3="1.2366989"
                        z3="0.7803753"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.6382257"
                        y3="1.3735751"
                        z3="1.631935"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.647808"
                        y3="-1.0928934"
                        z3="0.1435823"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.4145221"
                        y3="-1.2821997"
                        z3="0.9016715"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.8078978"
                        y3="-1.6444799"
                        z3="-0.7941402"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.3537567"
                        y3="-1.4014801"
                        z3="0.4991441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
               </bondArray>
               <formula concise="C3H8O3">
                  <atomArray count="3 8 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0303</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C3H6O2.H2O/c1-3(2)5-4;/h1-2H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,6,4,5;1/E:(1,2);/CRV:3.3,4.1;/rA:14nOHHO1OC3CHHHCHHH/rB:s1;s1;;s4;s5;s6;s7;s7;s7;s6;s11;s11;s11;/rC:-2.2136,-.6874,.1064;-3.1296,-.4078,.0349;-1.8225,-.612,-.8056;-.6751,-.263,-1.9327;-.0793,.6859,-1.1985;.5371,.3215,-.1791;1.1105,1.3992,.6391;.9303,2.3744,.173;2.1876,1.2367,.7804;.6382,1.3736,1.6319;.6478,-1.0929,.1436;1.4145,-1.2822,.9017;.8079,-1.6445,-.7941;-.3538,-1.4015,.4991;</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="-2.2135687"
                        y3="-0.6873823"
                        z3="0.1064137"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.1296408"
                        y3="-0.4077507"
                        z3="0.0348597"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-1.8225397"
                        y3="-0.6120337"
                        z3="-0.8056497"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.6751306"
                        y3="-0.2630467"
                        z3="-1.9327134"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.0792789"
                        y3="0.6859071"
                        z3="-1.1985144"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5370741"
                        y3="0.321467"
                        z3="-0.179051"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.110479"
                        y3="1.3992447"
                        z3="0.6390592"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.9302936"
                        y3="2.374374"
                        z3="0.1730277"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.187615"
                        y3="1.2366989"
                        z3="0.7803753"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.6382257"
                        y3="1.3735751"
                        z3="1.631935"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.647808"
                        y3="-1.0928934"
                        z3="0.1435823"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.4145221"
                        y3="-1.2821997"
                        z3="0.9016715"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.8078978"
                        y3="-1.6444799"
                        z3="-0.7941402"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.3537567"
                        y3="-1.4014801"
                        z3="0.4991441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
               </bondArray>
               <formula concise="C3H8O3">
                  <atomArray count="3 8 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0303</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C3H6O2.H2O/c1-3(2)5-4;/h1-2H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,6,4,5;1/E:(1,2);/CRV:3.3,4.1;/rA:14nOHHO1OC3CHHHCHHH/rB:s1;s1;;s4;s5;s6;s7;s7;s7;s6;s11;s11;s11;/rC:-2.2136,-.6874,.1064;-3.1296,-.4078,.0349;-1.8225,-.612,-.8056;-.6751,-.263,-1.9327;-.0793,.6859,-1.1985;.5371,.3215,-.1791;1.1105,1.3992,.6391;.9303,2.3744,.173;2.1876,1.2367,.7804;.6382,1.3736,1.6319;.6478,-1.0929,.1436;1.4145,-1.2822,.9017;.8079,-1.6445,-.7941;-.3538,-1.4015,.4991;</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">-903635.1601175212</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
