<?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="-0.0044221"
                        y3="0.4975054"
                        z3="-1.5786434"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7320815"
                        y3="-0.4025816"
                        z3="0.7738635"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.6603192"
                        y3="-1.0106255"
                        z3="0.0595475"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3878848"
                        y3="-0.1728034"
                        z3="0.5439592"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7113763"
                        y3="0.6412142"
                        z3="-0.5897676"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.1599129"
                        y3="-0.6874506"
                        z3="1.1230394"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.6872545"
                        y3="-0.5586513"
                        z3="-0.9339283"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.6934413"
                        y3="0.3008719"
                        z3="1.161554"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.5183447"
                        y3="1.3925209"
                        z3="-0.5596245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="C2H4O3">
                  <atomArray count="2 4 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0196</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/C2H4O3/c3-1-2-4-5-6-2/h1-2,4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,1,3,2,8/CRV:1.3,3.1,4.3,6.2/rA:9nO1OO3CC3HHH2H/rB:;s2;s3;s1s4;s4;s3;s2s4;s5;/rC:-.0044,.4975,-1.5786;-1.7321,-.4026,.7739;-.6603,-1.0106,.0595;.3879,-.1728,.544;.7114,.6412,-.5898;1.1599,-.6875,1.123;-.6873,-.5587,-.9339;-.6934,.3009,1.1616;1.5183,1.3925,-.5596;</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="-0.0044221"
                        y3="0.4975054"
                        z3="-1.5786434"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7320815"
                        y3="-0.4025816"
                        z3="0.7738635"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.6603192"
                        y3="-1.0106255"
                        z3="0.0595475"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3878848"
                        y3="-0.1728034"
                        z3="0.5439592"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7113763"
                        y3="0.6412142"
                        z3="-0.5897676"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.1599129"
                        y3="-0.6874506"
                        z3="1.1230394"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.6872545"
                        y3="-0.5586513"
                        z3="-0.9339283"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.6934413"
                        y3="0.3008719"
                        z3="1.161554"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.5183447"
                        y3="1.3925209"
                        z3="-0.5596245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="C2H4O3">
                  <atomArray count="2 4 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0196</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/C2H4O3/c3-1-2-4-5-6-2/h1-2,4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,1,3,2,8/CRV:1.3,3.1,4.3,6.2/rA:9nO1OO3CC3HHH2H/rB:;s2;s3;s1s4;s4;s3;s2s4;s5;/rC:-.0044,.4975,-1.5786;-1.7321,-.4026,.7739;-.6603,-1.0106,.0595;.3879,-.1728,.544;.7114,.6412,-.5898;1.1599,-.6875,1.123;-.6873,-.5587,-.9339;-.6934,.3009,1.1616;1.5183,1.3925,-.5596;</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">-797196.0375657842</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
