<?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="-0.4952696"
                        y3="-1.9319604"
                        z3="-0.6103339"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.249578"
                        y3="-0.8310843"
                        z3="-0.8983311"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.400759"
                        y3="0.1828901"
                        z3="-1.2380263"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1602888"
                        y3="0.9779509"
                        z3="-0.1063616"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.3389831"
                        y3="1.864616"
                        z3="-0.5220713"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.1281652"
                        y3="1.3022894"
                        z3="0.3095793"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3194064"
                        y3="-2.3145665"
                        z3="-1.4846195"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6896032"
                        y3="0.3131602"
                        z3="0.936041"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.6484398"
                        y3="-0.0098127"
                        z3="0.5090371"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.1868717"
                        y3="-0.5700374"
                        z3="1.3490342"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.8895692"
                        y3="1.0165548"
                        z3="1.7560522"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <formula concise="C2H6O3">
                  <atomArray count="2 6 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/C2H6O3/c1-2-4-5-3/h3H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,1,3,2/rA:11nOOOCHHHCHHH/rB:s1;s2;s3;s4;s4;s1;s4;s8;s8;s8;/rC:-.4953,-1.932,-.6103;-1.2496,-.8311,-.8983;-.4008,.1829,-1.238;-.1603,.978,-.1064;.339,1.8646,-.5221;-1.1282,1.3023,.3096;-.3194,-2.3146,-1.4846;.6896,.3132,.936;1.6484,-.0098,.509;.1869,-.57,1.349;.8896,1.0166,1.7561;</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="-0.4952696"
                        y3="-1.9319604"
                        z3="-0.6103339"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.249578"
                        y3="-0.8310843"
                        z3="-0.8983311"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.400759"
                        y3="0.1828901"
                        z3="-1.2380263"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1602888"
                        y3="0.9779509"
                        z3="-0.1063616"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.3389831"
                        y3="1.864616"
                        z3="-0.5220713"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.1281652"
                        y3="1.3022894"
                        z3="0.3095793"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3194064"
                        y3="-2.3145665"
                        z3="-1.4846195"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6896032"
                        y3="0.3131602"
                        z3="0.936041"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.6484398"
                        y3="-0.0098127"
                        z3="0.5090371"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.1868717"
                        y3="-0.5700374"
                        z3="1.3490342"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.8895692"
                        y3="1.0165548"
                        z3="1.7560522"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <formula concise="C2H6O3">
                  <atomArray count="2 6 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/C2H6O3/c1-2-4-5-3/h3H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,1,3,2/rA:11nOOOCHHHCHHH/rB:s1;s2;s3;s4;s4;s1;s4;s8;s8;s8;/rC:-.4953,-1.932,-.6103;-1.2496,-.8311,-.8983;-.4008,.1829,-1.238;-.1603,.978,-.1064;.339,1.8646,-.5221;-1.1282,1.3023,.3096;-.3194,-2.3146,-1.4846;.6896,.3132,.936;1.6484,-.0098,.509;.1869,-.57,1.349;.8896,1.0166,1.7561;</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">-800457.4353466218</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
