<?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="0.2988763"
                        y3="-0.1065864"
                        z3="-1.1492906"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.6084854"
                        y3="0.3338103"
                        z3="-1.0902437"/>
                  <atom elementType="H"
                        id="a3"
                        x3="2.3126956"
                        y3="-0.5186008"
                        z3="-1.1358653"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.8258908"
                        y3="1.0687247"
                        z3="-1.8787505"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.7052575"
                        y3="0.9836927"
                        z3="0.1302203"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.9911383"
                        y3="0.1101826"
                        z3="0.9315469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1777034"
                        y3="-0.0996846"
                        z3="0.1729869"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7182217"
                        y3="-1.4417265"
                        z3="0.55374"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.0474736"
                        y3="-2.2067472"
                        z3="0.3793321"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.6001103"
                        y3="-1.6696636"
                        z3="-0.057171"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.0057089"
                        y3="-1.4506897"
                        z3="1.6124224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1454848"
                        y3="1.0353706"
                        z3="0.3526346"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.9757729"
                        y3="0.9357938"
                        z3="-0.357461"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6250423"
                        y3="1.9814997"
                        z3="0.1599801"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.5417734"
                        y3="1.0446245"
                        z3="1.3759187"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
               </bondArray>
               <formula concise="C4H8O3">
                  <atomArray count="4 8 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">96.041</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H8O3/c1-4(2)5-3-6-7-4/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,2,7,1,5,6/E:(1,2)/rA:15nOCHHOOCCHHHCHHH/rB:s1;s2;s2;s2;s5;s1s6;s7;s8;s8;s8;s7;s12;s12;s12;/rC:.2989,-.1066,-1.1493;1.6085,.3338,-1.0902;2.3127,-.5186,-1.1359;1.8259,1.0687,-1.8788;1.7053,.9837,.1302;.9911,.1102,.9315;-.1777,-.0997,.173;-.7182,-1.4417,.5537;.0475,-2.2067,.3793;-1.6001,-1.6697,-.0572;-1.0057,-1.4507,1.6124;-1.1455,1.0354,.3526;-1.9758,.9358,-.3575;-.625,1.9815,.16;-1.5418,1.0446,1.3759;</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="0.2988763"
                        y3="-0.1065864"
                        z3="-1.1492906"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.6084854"
                        y3="0.3338103"
                        z3="-1.0902437"/>
                  <atom elementType="H"
                        id="a3"
                        x3="2.3126956"
                        y3="-0.5186008"
                        z3="-1.1358653"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.8258908"
                        y3="1.0687247"
                        z3="-1.8787505"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.7052575"
                        y3="0.9836927"
                        z3="0.1302203"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.9911383"
                        y3="0.1101826"
                        z3="0.9315469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1777034"
                        y3="-0.0996846"
                        z3="0.1729869"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7182217"
                        y3="-1.4417265"
                        z3="0.55374"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.0474736"
                        y3="-2.2067472"
                        z3="0.3793321"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.6001103"
                        y3="-1.6696636"
                        z3="-0.057171"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.0057089"
                        y3="-1.4506897"
                        z3="1.6124224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1454848"
                        y3="1.0353706"
                        z3="0.3526346"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.9757729"
                        y3="0.9357938"
                        z3="-0.357461"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6250423"
                        y3="1.9814997"
                        z3="0.1599801"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.5417734"
                        y3="1.0446245"
                        z3="1.3759187"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
               </bondArray>
               <formula concise="C4H8O3">
                  <atomArray count="4 8 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">96.041</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H8O3/c1-4(2)5-3-6-7-4/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,2,7,1,5,6/E:(1,2)/rA:15nOCHHOOCCHHHCHHH/rB:s1;s2;s2;s2;s5;s1s6;s7;s8;s8;s8;s7;s12;s12;s12;/rC:.2989,-.1066,-1.1493;1.6085,.3338,-1.0902;2.3127,-.5186,-1.1359;1.8259,1.0687,-1.8788;1.7053,.9837,.1302;.9911,.1102,.9315;-.1777,-.0997,.173;-.7182,-1.4417,.5537;.0475,-2.2067,.3793;-1.6001,-1.6697,-.0572;-1.0057,-1.4507,1.6124;-1.1455,1.0354,.3526;-1.9758,.9358,-.3575;-.625,1.9815,.16;-1.5418,1.0446,1.3759;</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">-1003558.0691974737</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
