<?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="0.1184242"
                        y3="0.4519146"
                        z3="0.8927615"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9875154"
                        y3="1.184441"
                        z3="0.5783606"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.0722947"
                        y3="0.4123408"
                        z3="0.2932414"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.2042975"
                        y3="1.3181624"
                        z3="-0.0051471"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.4079625"
                        y3="1.968464"
                        z3="0.856511"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-4.1041528"
                        y3="0.7408884"
                        z3="-0.2417433"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.9512894"
                        y3="1.9616515"
                        z3="-0.8587438"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0875663"
                        y3="-0.9082695"
                        z3="0.2915221"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.2048698"
                        y3="-1.5126713"
                        z3="0.4994379"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.0939046"
                        y3="-1.5589518"
                        z3="-1.6047391"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.020441"
                        y3="-1.4171453"
                        z3="0.0507207"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.2778322"
                        y3="-2.3420944"
                        z3="-1.1766422"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.5953584"
                        y3="0.5454708"
                        z3="-1.2871785"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9127334"
                        y3="0.2492531"
                        z3="-0.1805527"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1834483"
                        y3="0.7538464"
                        z3="0.6443877"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.8017531"
                        y3="1.3560676"
                        z3="1.4798228"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.371522"
                        y3="1.4260403"
                        z3="-0.2038972"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.1439719"
                        y3="0.3213075"
                        z3="0.9521557"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2050881"
                        y3="-0.3357675"
                        z3="0.2681055"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5751962"
                        y3="-0.9405637"
                        z3="-0.5671547"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9372561"
                        y3="-2.6683317"
                        z3="-1.7970405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.01171"
                        y3="-1.0060535"
                        z3="1.1158124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H10O3.H2O/c1-4-6(7)9-8-5(2)3;/h2,4H2,1,3H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,4,19,3,14,13,2,1;12/CRV:2.3,5.3,6.3,7.1;/rA:22nOOC3CHHHC3HHHOO1C3CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;;s8;s10;;s1s13;;s15;s15;s15;s14s15;s19;s12;s19;/rC:.1184,.4519,.8928;-.9875,1.1844,.5784;-2.0723,.4123,.2932;-3.2043,1.3182,-.0051;-3.408,1.9685,.8565;-4.1042,.7409,-.2417;-2.9513,1.9617,-.8587;-2.0876,-.9083,.2915;-1.2049,-1.5127,.4994;-.0939,-1.559,-1.6047;-3.0204,-1.4171,.0507;.2778,-2.3421,-1.1766;.5954,.5455,-1.2872;.9127,.2493,-.1806;3.1834,.7538,.6444;2.8018,1.3561,1.4798;3.3715,1.426,-.2039;4.144,.3213,.9522;2.2051,-.3358,.2681;2.5752,-.9406,-.5672;.9373,-2.6683,-1.797;2.0117,-1.0061,1.1158;</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="0.1184242"
                        y3="0.4519146"
                        z3="0.8927615"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9875154"
                        y3="1.184441"
                        z3="0.5783606"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.0722947"
                        y3="0.4123408"
                        z3="0.2932414"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.2042975"
                        y3="1.3181624"
                        z3="-0.0051471"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.4079625"
                        y3="1.968464"
                        z3="0.856511"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-4.1041528"
                        y3="0.7408884"
                        z3="-0.2417433"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.9512894"
                        y3="1.9616515"
                        z3="-0.8587438"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0875663"
                        y3="-0.9082695"
                        z3="0.2915221"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.2048698"
                        y3="-1.5126713"
                        z3="0.4994379"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.0939046"
                        y3="-1.5589518"
                        z3="-1.6047391"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.020441"
                        y3="-1.4171453"
                        z3="0.0507207"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.2778322"
                        y3="-2.3420944"
                        z3="-1.1766422"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.5953584"
                        y3="0.5454708"
                        z3="-1.2871785"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9127334"
                        y3="0.2492531"
                        z3="-0.1805527"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1834483"
                        y3="0.7538464"
                        z3="0.6443877"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.8017531"
                        y3="1.3560676"
                        z3="1.4798228"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.371522"
                        y3="1.4260403"
                        z3="-0.2038972"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.1439719"
                        y3="0.3213075"
                        z3="0.9521557"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2050881"
                        y3="-0.3357675"
                        z3="0.2681055"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5751962"
                        y3="-0.9405637"
                        z3="-0.5671547"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9372561"
                        y3="-2.6683317"
                        z3="-1.7970405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.01171"
                        y3="-1.0060535"
                        z3="1.1158124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H10O3.H2O/c1-4-6(7)9-8-5(2)3;/h2,4H2,1,3H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,4,19,3,14,13,2,1;12/CRV:2.3,5.3,6.3,7.1;/rA:22nOOC3CHHHC3HHHOO1C3CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;;s8;s10;;s1s13;;s15;s15;s15;s14s15;s19;s12;s19;/rC:.1184,.4519,.8928;-.9875,1.1844,.5784;-2.0723,.4123,.2932;-3.2043,1.3182,-.0051;-3.408,1.9685,.8565;-4.1042,.7409,-.2417;-2.9513,1.9617,-.8587;-2.0876,-.9083,.2915;-1.2049,-1.5127,.4994;-.0939,-1.559,-1.6047;-3.0204,-1.4171,.0507;.2778,-2.3421,-1.1766;.5954,.5455,-1.2872;.9127,.2493,-.1806;3.1834,.7538,.6444;2.8018,1.3561,1.4798;3.3715,1.426,-.2039;4.144,.3213,.9522;2.2051,-.3358,.2681;2.5752,-.9406,-.5672;.9373,-2.6683,-1.797;2.0117,-1.0061,1.1158;</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">-1406873.0394168512</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
