<?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="-0.3194358"
                        y3="1.4484133"
                        z3="0.8746329"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7831638"
                        y3="0.1748204"
                        z3="0.6013673"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.9572281"
                        y3="-0.1277825"
                        z3="0.1015065"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.6770177"
                        y3="1.1106217"
                        z3="-0.1250951"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.0712335"
                        y3="1.7548639"
                        z3="-0.7860979"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.6962565"
                        y3="1.6807385"
                        z3="0.8206062"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.6785019"
                        y3="0.9326335"
                        z3="-0.5275384"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.4411338"
                        y3="-2.2669388"
                        z3="-1.3077556"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.4748985"
                        y3="-2.0892457"
                        z3="-0.4599166"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2343081"
                        y3="-0.9213906"
                        z3="-0.0834474"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1759443"
                        y3="-0.8393481"
                        z3="0.9464376"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.3720711"
                        y3="-1.785631"
                        z3="1.0152578"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5663695"
                        y3="-0.5039694"
                        z3="1.9161911"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0029364"
                        y3="0.1839321"
                        z3="-0.6275811"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6063664"
                        y3="1.1410079"
                        z3="-0.2722667"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9913626"
                        y3="0.0824681"
                        z3="-1.7249013"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.0615886"
                        y3="0.0248066"
                        z3="-0.3613994"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="C5H8O4">
                  <atomArray count="5 8 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.05109999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H8O4/c1-3-9(7)4-5(2)8-6/h4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,14,3,11,10,8,1,9,2/CRV:3.2,5.3,6.1,7.1,9.3/rA:17nO1O3C2CHHHO1OC3CHHCHHH/rB:s1;s2;s3;s4;s4;s4;;s8;s9;s2s10;s11;s11;s10;s14;s14;s14;/rC:-.3194,1.4484,.8746;-.7832,.1748,.6014;-1.9572,-.1278,.1015;-2.677,1.1106,-.1251;-2.0712,1.7549,-.7861;-2.6963,1.6807,.8206;-3.6785,.9326,-.5275;2.4411,-2.2669,-1.3078;1.4749,-2.0892,-.4599;1.2343,-.9214,-.0834;.1759,-.8393,.9464;-.3721,-1.7856,1.0153;.5664,-.504,1.9162;2.0029,.1839,-.6276;1.6064,1.141,-.2723;1.9914,.0825,-1.7249;3.0616,.0248,-.3614;</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="-0.3194358"
                        y3="1.4484133"
                        z3="0.8746329"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7831638"
                        y3="0.1748204"
                        z3="0.6013673"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.9572281"
                        y3="-0.1277825"
                        z3="0.1015065"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.6770177"
                        y3="1.1106217"
                        z3="-0.1250951"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.0712335"
                        y3="1.7548639"
                        z3="-0.7860979"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.6962565"
                        y3="1.6807385"
                        z3="0.8206062"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.6785019"
                        y3="0.9326335"
                        z3="-0.5275384"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.4411338"
                        y3="-2.2669388"
                        z3="-1.3077556"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.4748985"
                        y3="-2.0892457"
                        z3="-0.4599166"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2343081"
                        y3="-0.9213906"
                        z3="-0.0834474"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1759443"
                        y3="-0.8393481"
                        z3="0.9464376"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.3720711"
                        y3="-1.785631"
                        z3="1.0152578"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5663695"
                        y3="-0.5039694"
                        z3="1.9161911"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0029364"
                        y3="0.1839321"
                        z3="-0.6275811"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6063664"
                        y3="1.1410079"
                        z3="-0.2722667"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9913626"
                        y3="0.0824681"
                        z3="-1.7249013"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.0615886"
                        y3="0.0248066"
                        z3="-0.3613994"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="C5H8O4">
                  <atomArray count="5 8 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.05109999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H8O4/c1-3-9(7)4-5(2)8-6/h4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,14,3,11,10,8,1,9,2/CRV:3.2,5.3,6.1,7.1,9.3/rA:17nO1O3C2CHHHO1OC3CHHCHHH/rB:s1;s2;s3;s4;s4;s4;;s8;s9;s2s10;s11;s11;s10;s14;s14;s14;/rC:-.3194,1.4484,.8746;-.7832,.1748,.6014;-1.9572,-.1278,.1015;-2.677,1.1106,-.1251;-2.0712,1.7549,-.7861;-2.6963,1.6807,.8206;-3.6785,.9326,-.5275;2.4411,-2.2669,-1.3078;1.4749,-2.0892,-.4599;1.2343,-.9214,-.0834;.1759,-.8393,.9464;-.3721,-1.7856,1.0153;.5664,-.504,1.9162;2.0029,.1839,-.6276;1.6064,1.141,-.2723;1.9914,.0825,-1.7249;3.0616,.0248,-.3614;</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">-1299811.7227678322</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
