<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236101</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.36594"
                        y3="-0.46674"
                        z3="-0.11253"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.83703"
                        y3="1.71199"
                        z3="0.18231"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.83805"
                        y3="-0.24353"
                        z3="-0.05561"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.23003"
                        y3="0.6760"
                        z3="-1.20374"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.33651"
                        y3="-1.67521"
                        z3="-0.24674"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.1860"
                        y3="0.32469"
                        z3="1.31313"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9143"
                        y3="0.05298"
                        z3="-0.07988"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.47332"
                        y3="0.56482"
                        z3="0.01584"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.01295"
                        y3="0.93395"
                        z3="0.02354"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.13507"
                        y3="-1.32321"
                        z3="-0.2755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.31605"
                        y3="0.40983"
                        z3="-0.0724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.81822"
                        y3="2.39475"
                        z3="0.23049"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.42949"
                        y3="-1.82716"
                        z3="-0.36848"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5213"
                        y3="-0.95429"
                        z3="-0.26606"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.85355"
                        y3="0.30618"
                        z3="-2.1642"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.31635"
                        y3="0.77937"
                        z3="-1.28516"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.81099"
                        y3="1.68568"
                        z3="-1.0627"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.95998"
                        y3="-2.33624"
                        z3="0.54381"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.99014"
                        y3="-2.09288"
                        z3="-1.2003"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.42999"
                        y3="-1.71912"
                        z3="-0.23395"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.76698"
                        y3="1.33629"
                        z3="1.43969"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.26839"
                        y3="0.39691"
                        z3="1.45681"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.77885"
                        y3="-0.29229"
                        z3="2.12217"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.27313"
                        y3="-1.99353"
                        z3="-0.35373"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.17028"
                        y3="1.08005"
                        z3="0.00595"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.75471"
                        y3="2.95883"
                        z3="0.29259"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.20978"
                        y3="2.83625"
                        z3="-0.57881"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.24023"
                        y3="2.59535"
                        z3="1.15016"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.59375"
                        y3="-2.89151"
                        z3="-0.51967"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.53625"
                        y3="-1.34631"
                        z3="-0.33852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C12H16O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,14,13,11,10,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s1s2s7;s7;s7;s9;s9;s10;s11s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-304.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000236101.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236101</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 8 8 4 5 6 15 16 17 18 19 20 21 22 23 8 9 10 11 12 13 24 14 25 26 27 28 14 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.49 1.3702 1.2149 1.5223 1.528 1.5223 1.0959 1.0943 1.1022 1.0971 1.0971 1.0944 1.1022 1.0943 1.0959 1.4821 1.412 1.4074 1.4078 1.4882 1.3922 1.0947 1.393 1.0886 1.095 1.1046 1.1046 1.4016 1.0875 1.0904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">3 1 1 1 4 4 5 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 8 8 9 1 1 2 7 7 11 7 7 13 9 9 14 9 9 9 26 26 27 10 10 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">8 4 5 6 5 6 6 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 2 7 7 11 12 12 13 24 24 14 25 25 26 27 28 27 28 28 14 29 29 13 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">121.8214 108.4257 100.2047 108.4264 112.8074 113.1913 112.808 111.635 111.6416 111.0338 107.9215 106.8979 107.4821 111.2502 111.249 111.227 106.7712 108.078 108.0782 111.0338 111.6408 111.636 107.4805 106.8991 107.9217 120.5482 119.5716 119.8802 121.9176 110.1134 127.969 118.8757 121.3862 119.7381 120.6024 119.0229 120.3747 120.6928 119.486 119.8212 113.6809 111.2561 111.2552 107.863 107.8628 104.4297 119.6015 120.2652 120.1333 120.3474 119.8966 119.756</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 8 8 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 7 11 11 11 7 7 24 24 9 9 25 25 10 10 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">4 5 6 2 7 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 11 12 11 12 13 24 13 24 14 25 14 25 26 27 28 26 27 28 14 29 14 29 13 30 13 30 11 30 11 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">61.6321 179.9993 -61.6326 -0.0004 179.9997 52.2449 173.1429 -66.9341 -57.7948 63.1031 -176.9739 172.5886 -66.5135 53.4095 59.4659 -59.4423 -179.9879 174.5591 55.6509 -64.8947 -55.6284 -174.5366 64.9178 66.9177 -173.1619 -52.2636 -53.4255 66.4949 -172.6068 176.9582 -63.1214 57.7769 179.9852 -0.0147 -0.0152 179.9849 179.9998 -0.0001 0.0002 -179.9997 -179.9999 0.0001 -0.0003 179.9998 -0.0002 179.9997 179.9998 -0.0004 -179.9989 -57.9933 57.9965 0.0012 122.0068 -122.0034 0.0003 -179.9994 -179.9997 0.0006 0.0002 -179.9996 -179.9997 0.0005 -0.0003 179.9995 179.9994 -0.0008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6340 LenP2D= 21265.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 172 RedAO= T EigKep= 6.81D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 158</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00367 0.00399 0.00471 0.00922 0.01002 0.01306 0.01533 0.01675 0.01958 0.02058 0.02073 0.02090 0.02121 0.02130 0.02151 0.03254 0.04348 0.05330 0.05606 0.05616 0.05694 0.05712 0.05841 0.06134 0.06573 0.07279 0.07297 0.08202 0.13623 0.15857 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16014 0.16074 0.16100 0.16764 0.19342 0.21866 0.22566 0.22964 0.24222 0.24854 0.26894 0.28221 0.30107 0.30265 0.30455 0.33033 0.33181 0.33411 0.33481 0.33667 0.34005 0.34018 0.34095 0.34141 0.34174 0.34247 0.34278 0.34335 0.34348 0.34775 0.34920 0.34976 0.35108 0.39642 0.41832 0.42376 0.44304 0.45519 0.45891 0.46764 0.48350 0.53542 0.86622</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.25693543D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199764 0.00000349 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000114 0.00000066 0.00000066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.88361 2.64055 2.38118 2.91430 2.90826 2.91446 2.08721 2.08923 2.08008 2.08564 2.08563 2.08769 2.08027 2.08925 2.08722 2.83304 2.71145 2.69034 2.68349 2.86820 2.65887 2.06456 2.66637 2.07172 2.08617 2.08586 2.08585 2.67149 2.06967 2.07110 2.11454 1.90970 1.77784 1.91085 1.94407 1.96710 1.94464 1.92672 1.90693 1.93981 1.88733 1.90360 1.89848 1.93051 1.93046 1.91826 1.89380 1.89496 1.89501 1.94039 1.90710 1.92758 1.89799 1.90264 1.88713 2.11184 2.07861 2.09274 2.15212 1.94214 2.18893 2.05305 2.16320 2.06694 2.11584 2.06300 2.10435 2.13181 2.06675 2.08462 1.92338 1.94787 1.94859 1.90236 1.90188 1.83721 2.08236 2.09750 2.10333 2.09058 2.09229 2.10031 1.08082 3.13993 -1.08300 0.00250 3.14140 0.93474 3.00809 -1.17994 -1.01736 1.05599 -3.13204 3.06517 -1.14467 0.95049 1.04705 -1.05164 3.13929 3.08136 0.98267 -1.10959 -0.98884 -3.08753 1.10340 1.17577 -3.01239 -0.93867 -0.95400 1.14102 -3.06844 3.12884 -1.05933 1.01439 -3.13895 -0.00012 0.00334 -3.14101 3.14130 -0.00045 -0.00099 3.14044 -3.14147 0.00066 0.00081 -3.14024 0.00050 -3.14126 -3.14095 0.00048 -3.14029 -1.02406 1.02678 0.00114 2.11737 -2.11497 -0.00009 3.14147 3.14095 -0.00067 0.00021 -3.14141 -3.14122 0.00035 -0.00042 3.14120 3.14120 -0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00013 0.00015 0.00009 0.00006 -0.00013 -0.00002 0.00004 0.00003 -0.00001 0.00005 0.00004 -0.00003 0.00000 0.00002 0.00004 -0.00002 -0.00013 -0.00001 -0.00004 -0.00007 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 0.00005 0.00006 0.00001 0.00001 0.00045 0.00009 -0.00005 -0.00003 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00018 0.00014 0.00004 0.00036 -0.00012 -0.00024 0.00004 -0.00014 0.00010 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00010 0.00005 0.00002 -0.00002 0.00014 -0.00003 -0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00005 -0.00004 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00007 0.00007 0.00006 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00008 0.00008 -0.00008 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">-0.00027 0.00038 -0.00022 0.00004 -0.00023 0.00001 0.00006 0.00001 0.00006 0.00004 0.00004 -0.00004 0.00003 0.00001 0.00006 0.00029 -0.00003 -0.00019 -0.00006 -0.00019 -0.00002 0.00003 -0.00004 0.00001 0.00009 0.00005 0.00004 0.00001 0.00001 -0.00001 0.00104 0.00028 -0.00014 0.00016 -0.00012 0.00007 -0.00025 0.00002 0.00026 0.00001 -0.00001 -0.00009 -0.00020 0.00000 0.00004 -0.00027 0.00016 0.00004 0.00003 0.00004 0.00019 -0.00001 -0.00020 0.00000 -0.00001 -0.00029 0.00022 0.00008 0.00055 -0.00053 -0.00003 0.00000 0.00003 -0.00004 -0.00009 0.00004 0.00005 -0.00001 -0.00012 0.00014 -0.00008 0.00008 0.00008 -0.00009 -0.00005 0.00005 0.00009 -0.00007 -0.00002 -0.00007 0.00009 -0.00003 0.00257 0.00248 0.00219 -0.00095 0.00171 0.00165 0.00182 0.00175 0.00173 0.00190 0.00182 0.00211 0.00227 0.00220 0.00027 0.00004 0.00015 0.00046 0.00023 0.00034 0.00026 0.00003 0.00014 -0.00087 -0.00097 -0.00088 -0.00139 -0.00149 -0.00140 -0.00108 -0.00118 -0.00109 -0.00170 0.00102 -0.00171 0.00101 -0.00010 -0.00013 -0.00009 -0.00011 0.00011 0.00004 0.00009 0.00003 0.00004 0.00002 0.00006 0.00005 -0.00004 -0.00015 0.00002 -0.00006 -0.00018 0.00000 -0.00005 -0.00005 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">0.00036 -0.00020 0.00029 0.00004 -0.00006 -0.00002 0.00003 0.00005 -0.00003 0.00007 0.00007 -0.00001 -0.00002 0.00004 0.00003 -0.00033 -0.00018 0.00015 0.00000 0.00006 0.00006 0.00002 0.00011 0.00001 -0.00002 0.00004 0.00006 0.00011 0.00002 0.00004 -0.00026 0.00006 -0.00031 -0.00008 -0.00001 0.00022 0.00007 -0.00008 -0.00022 0.00012 -0.00008 0.00001 0.00025 -0.00001 -0.00005 -0.00004 -0.00001 0.00004 0.00007 0.00003 -0.00013 -0.00001 0.00016 -0.00001 -0.00004 -0.00022 0.00017 0.00005 0.00036 0.00018 -0.00054 0.00006 -0.00041 0.00035 -0.00004 -0.00001 0.00005 -0.00006 0.00006 0.00000 0.00002 -0.00007 -0.00010 0.00012 0.00008 -0.00005 -0.00005 0.00003 0.00002 0.00004 -0.00007 0.00003 -0.00030 -0.00044 -0.00056 0.00015 0.00042 -0.00223 -0.00251 -0.00226 -0.00188 -0.00216 -0.00192 -0.00214 -0.00242 -0.00217 -0.00047 -0.00041 -0.00045 -0.00057 -0.00051 -0.00055 -0.00023 -0.00018 -0.00021 0.00119 0.00133 0.00120 0.00102 0.00116 0.00103 0.00080 0.00094 0.00081 0.00006 0.00034 0.00010 0.00038 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00016 -0.00001 0.00003 0.00015 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">0.00009 0.00019 0.00007 0.00007 -0.00028 -0.00001 0.00009 0.00006 0.00003 0.00011 0.00011 -0.00005 0.00001 0.00005 0.00009 -0.00004 -0.00021 -0.00004 -0.00006 -0.00012 0.00004 0.00005 0.00007 0.00002 0.00007 0.00010 0.00010 0.00012 0.00003 0.00003 0.00078 0.00034 -0.00045 0.00008 -0.00013 0.00029 -0.00018 -0.00006 0.00005 0.00013 -0.00009 -0.00008 0.00005 -0.00001 -0.00001 -0.00031 0.00015 0.00008 0.00010 0.00006 0.00006 -0.00003 -0.00003 -0.00002 -0.00005 -0.00052 0.00039 0.00013 0.00092 -0.00035 -0.00056 0.00006 -0.00038 0.00031 -0.00013 0.00003 0.00010 -0.00007 -0.00006 0.00013 -0.00006 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00000 0.00227 0.00204 0.00163 -0.00079 0.00213 -0.00057 -0.00069 -0.00052 -0.00015 -0.00027 -0.00009 -0.00003 -0.00015 0.00003 -0.00020 -0.00037 -0.00030 -0.00011 -0.00028 -0.00021 0.00003 -0.00014 -0.00007 0.00032 0.00036 0.00032 -0.00037 -0.00033 -0.00037 -0.00028 -0.00024 -0.00028 -0.00164 0.00136 -0.00161 0.00139 -0.00008 -0.00011 -0.00011 -0.00014 0.00010 -0.00001 0.00013 0.00002 0.00005 0.00001 0.00007 0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00007 -0.00007 0.00004 0.00004 0.00001 -0.00002 0.00005 0.00001 0.00000 0.00004 0.00000 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.88370 2.64074 2.38126 2.91438 2.90797 2.91444 2.08729 2.08930 2.08011 2.08576 2.08574 2.08765 2.08028 2.08931 2.08731 2.83301 2.71124 2.69030 2.68344 2.86808 2.65891 2.06461 2.66644 2.07174 2.08624 2.08596 2.08596 2.67161 2.06969 2.07113 2.11532 1.91004 1.77738 1.91094 1.94394 1.96739 1.94445 1.92666 1.90697 1.93994 1.88725 1.90352 1.89853 1.93050 1.93046 1.91796 1.89395 1.89504 1.89511 1.94045 1.90716 1.92755 1.89795 1.90263 1.88708 2.11132 2.07899 2.09287 2.15303 1.94179 2.18836 2.05311 2.16282 2.06726 2.11571 2.06303 2.10444 2.13173 2.06669 2.08476 1.92332 1.94788 1.94858 1.90239 1.90192 1.83722 2.08239 2.09745 2.10334 2.09056 2.09231 2.10032 1.08309 -3.14122 -1.08137 0.00171 -3.13966 0.93417 3.00740 -1.18046 -1.01751 1.05572 -3.13214 3.06514 -1.14481 0.95052 1.04685 -1.05201 3.13899 3.08125 0.98239 -1.10980 -0.98881 -3.08767 1.10333 1.17610 -3.01204 -0.93835 -0.95437 1.14068 -3.06882 3.12856 -1.05957 1.01411 -3.14059 0.00123 0.00173 -3.13963 3.14122 -0.00056 -0.00111 3.14030 -3.14137 0.00065 0.00095 -3.14022 0.00054 -3.14125 -3.14087 0.00052 -3.14029 -1.02405 1.02679 0.00111 2.11735 -2.11499 -0.00017 3.14140 3.14099 -0.00063 0.00022 -3.14144 -3.14117 0.00036 -0.00042 3.14124 3.14121 -0.00032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000455 0.000070 0.006589 0.001999</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.349381e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 8 8 4 5 6 15 16 17 18 19 20 21 22 23 8 9 10 11 12 13 24 14 25 26 27 28 14 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.5259 1.3973 1.2601 1.5422 1.539 1.5423 1.1045 1.1056 1.1007 1.1037 1.1037 1.1048 1.1008 1.1056 1.1045 1.4992 1.4348 1.4237 1.42 1.5178 1.407 1.0925 1.411 1.0963 1.104 1.1038 1.1038 1.4137 1.0952 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">3 1 1 1 4 4 5 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 8 8 9 1 1 2 7 7 11 7 7 13 9 9 14 9 9 9 26 26 27 10 10 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">8 4 5 6 5 6 6 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 2 7 7 11 12 12 13 24 24 14 25 25 26 27 28 27 28 28 14 29 29 13 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">121.1541 109.4177 101.8626 109.4838 111.3869 112.7066 111.4195 110.3931 109.2589 111.1429 108.1361 109.0681 108.7751 110.6102 110.6074 109.9084 108.5066 108.5733 108.5759 111.1762 109.269 110.4421 108.7465 109.0135 108.1245 120.9996 119.0953 119.905 123.3071 111.2763 125.4164 117.6308 123.942 118.4272 121.2286 118.2011 120.5702 122.1436 118.4163 119.4401 110.2015 111.6048 111.6461 108.9971 108.9699 105.2646 119.3102 120.1776 120.5122 119.7817 119.8794 120.339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">8 8 8 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 7 11 11 11 7 7 24 24 9 9 25 25 10 10 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">4 5 6 2 7 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 11 12 11 12 13 24 13 24 14 25 14 25 26 27 28 26 27 28 14 29 14 29 13 30 13 30 11 30 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">61.9263 -180.0953 -62.0515 0.1433 -180.011 53.5567 172.3509 -67.6055 -58.2906 60.5036 -179.4528 175.6212 -65.5846 54.459 59.9916 -60.2544 179.8679 176.549 56.3029 -63.5748 -56.6563 -176.9024 63.22 67.3669 -172.5975 -53.7817 -54.6602 65.3753 -175.8089 179.2691 -60.6953 58.1204 -179.8487 -0.007 0.1914 -179.9669 179.9835 -0.0255 -0.0569 179.9341 -179.993 0.0376 0.0467 -179.9228 0.0285 -179.981 -179.963 0.0275 -179.9256 -58.6745 58.8303 0.0654 121.3165 -121.1788 -0.0053 179.9931 179.9634 -0.0382 0.012 -179.9897 -179.9785 0.0199 -0.0239 179.9777 179.9777</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.365937"
                                 y3="-0.466741"
                                 z3="-0.112528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.837034"
                                 y3="1.711991"
                                 z3="0.182313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.838047"
                                 y3="-0.243534"
                                 z3="-0.05561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.230031"
                                 y3="0.676004"
                                 z3="-1.203742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.336511"
                                 y3="-1.675214"
                                 z3="-0.246738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.186004"
                                 y3="0.324689"
                                 z3="1.31313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.914304"
                                 y3="0.052979"
                                 z3="-0.079884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.473319"
                                 y3="0.564823"
                                 z3="0.015835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.012948"
                                 y3="0.933953"
                                 z3="0.023538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.135068"
                                 y3="-1.323208"
                                 z3="-0.2755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.316047"
                                 y3="0.409826"
                                 z3="-0.072402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.818222"
                                 y3="2.394746"
                                 z3="0.23049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.429489"
                                 y3="-1.827164"
                                 z3="-0.368479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.521301"
                                 y3="-0.954287"
                                 z3="-0.266064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.853548"
                                 y3="0.306176"
                                 z3="-2.164197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.31635"
                                 y3="0.779366"
                                 z3="-1.285161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.810992"
                                 y3="1.685678"
                                 z3="-1.062701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.959977"
                                 y3="-2.336238"
                                 z3="0.543805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.990141"
                                 y3="-2.092877"
                                 z3="-1.200301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.429994"
                                 y3="-1.719115"
                                 z3="-0.233949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.766978"
                                 y3="1.336286"
                                 z3="1.439694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.268386"
                                 y3="0.396911"
                                 z3="1.456812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.77885"
                                 y3="-0.292289"
                                 z3="2.122167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.27313"
                                 y3="-1.993527"
                                 z3="-0.353731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.170276"
                                 y3="1.080053"
                                 z3="0.005951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.754709"
                                 y3="2.958832"
                                 z3="0.292593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.209777"
                                 y3="2.83625"
                                 z3="-0.578807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.240228"
                                 y3="2.59535"
                                 z3="1.150156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.593747"
                                 y3="-2.891514"
                                 z3="-0.519666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.536251"
                                 y3="-1.346305"
                                 z3="-0.338524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,14,13,11,10,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s1s2s7;s7;s7;s9;s9;s10;s11s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3720417 0.4195639 0.3470747</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.1973 -3.2946 -5.9027 1.9648 0.0203 0.4298</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.7442 -27.7937 17.6930 25.1672 -7.5144 3.3531 -0.5374 -2.0803 2.0082 3.6267</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2959.5282 -917.6743 -287.8992 -42.0614 10.9215 -33.8003 -39.9862 26.0961 -46.7363 -667.6802 -622.0227 -205.5221 -5.3640 2.7942 -5.5133</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.624176"
                                 y3="-1.330773"
                                 z3="-0.337425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,14,13,11,10,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s1s2s7;s7;s7;s9;s9;s10;s11s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.339657 0.000000 1.525939 2.889769 0.000000 2.504301 3.048168 1.542183 0.000000 2.379594 4.338801 1.538984 2.545149 0.000000 2.505389 3.049278 1.542264 2.567709 2.545710 0.000000 2.391724 2.454548 3.842202 4.435881 4.723952 4.437830 0.000000 1.397321 1.260068 2.546994 3.087793 3.725663 3.090255 1.499182 0.000000 3.734584 2.975331 5.084787 5.500522 6.104947 5.501449 1.434840 2.553835 0.000000 2.699129 3.700455 4.213978 4.998286 4.643045 5.001382 1.423668 2.519937 2.474361 0.000000 4.829518 4.387618 6.280977 6.761303 7.124635 6.762106 2.442375 3.831312 1.420044 2.803309 0.000000 4.436652 2.810344 5.511701 5.689818 6.779018 5.690090 2.606604 3.054538 1.517787 3.894740 2.524332 0.000000 4.104546 4.911919 5.614235 6.368476 5.942110 6.371041 2.466490 3.823956 2.868787 1.407013 2.443544 4.385002 0.000000 4.991335 5.186935 6.514176 7.140491 7.071933 7.141977 2.837218 4.335904 2.477793 2.434272 1.410981 3.843086 1.413692 0.000000 2.701656 3.513335 2.187544 1.104502 2.785184 3.520745 4.426536 3.320707 5.508617 4.817841 6.652136 5.847911 6.104789 6.917682 0.000000 3.459176 3.993992 2.173791 1.105574 2.785914 2.854257 5.516084 4.136148 6.582713 6.035802 7.857737 6.703581 7.413006 8.227404 1.789532 0.000000 2.825730 2.429883 2.194199 1.100729 3.507394 2.793559 4.281370 2.886935 5.111903 5.128750 6.452573 5.028813 6.469634 7.039923 1.796075 1.793670 0.000000 2.603271 4.696633 2.186863 3.505727 1.103674 2.775191 4.740519 3.942896 6.138432 4.473355 7.048060 6.937416 5.683637 6.873219 3.784669 3.808529 4.354139 0.000000 2.605584 4.697148 2.186824 2.771711 1.103669 3.506278 4.742980 3.943982 6.141222 4.475968 7.051556 6.939575 5.686935 6.876963 2.554416 3.107249 3.788143 1.791496 0.000000 3.373316 5.065219 2.178731 2.819872 1.104760 2.817602 5.756348 4.642057 7.104932 5.743446 8.178847 7.664740 7.046861 8.168983 3.174785 2.607300 3.824446 1.793133 1.793157 0.000000 2.825537 2.430229 2.194768 2.795642 3.508152 1.100833 4.281264 2.887937 5.110703 5.129591 6.451030 5.027270 6.469797 7.038957 3.796421 3.187328 2.569636 3.790268 4.354836 3.823896 0.000000 3.460308 3.993208 2.173999 2.852702 2.788325 1.105585 5.517542 4.137448 6.582884 6.039105 7.858148 6.702431 7.416040 8.229029 3.864120 2.695027 3.181993 3.114974 3.809116 2.606726 1.793442 0.000000 2.705567 3.517898 2.188245 3.521243 2.785300 1.104510 4.433042 3.327623 5.513592 4.826058 6.656891 5.851771 6.112120 6.923408 4.353088 3.864758 3.795887 2.557666 3.786813 3.169580 1.795556 1.789415 0.000000 2.277371 3.951355 3.660965 4.578378 3.783125 4.583044 2.165752 2.691442 3.452522 1.092520 3.895653 4.768182 2.176442 3.430906 4.370275 5.530849 4.935831 3.551936 3.553384 4.886235 4.938245 5.535995 4.380803 0.000000 5.822147 5.073596 7.228273 7.625340 8.153886 7.625591 3.434315 4.715901 2.167971 3.899604 1.096306 2.689925 3.434098 2.171028 7.536175 8.716329 7.208345 8.097789 8.101424 9.190572 7.206245 8.716002 7.540053 4.991958 0.000000 5.504282 3.899435 6.613545 6.766417 7.861944 6.766808 3.499665 4.136834 2.163242 4.636525 2.583785 1.103954 4.842889 3.994625 6.884357 7.776861 6.074426 7.989901 7.992125 8.761857 6.072960 7.775799 6.888457 5.605628 2.276062 0.000000 4.389086 2.553159 5.297670 5.179356 6.634080 5.597353 2.937252 3.032979 2.180767 4.273274 3.272010 1.103790 4.917055 4.510412 5.280509 6.162485 4.414788 6.966162 6.738644 7.451784 4.897305 6.533242 5.963015 5.031186 3.473046 1.797326 0.000000 4.390027 2.555211 5.298618 5.598479 6.634959 5.180501 2.938860 3.035188 2.181277 4.275147 3.271639 1.103785 4.918290 4.510626 5.960727 6.536330 4.899709 6.737952 6.969090 7.452097 4.414025 6.162296 5.284809 5.033768 3.471738 1.797017 1.754486 0.000000 4.718354 5.854474 6.162574 6.984433 6.232800 6.987488 3.456917 4.693961 3.964002 2.174501 3.439921 5.480120 1.095221 2.184091 6.648734 7.979414 7.221940 5.877240 5.880446 7.322746 7.222567 7.983349 6.656641 2.513218 4.343047 5.913776 5.994088 5.995499 0.000000 6.055979 6.265244 7.581522 8.211104 8.069018 8.212351 3.933134 5.431881 3.462893 3.431572 2.175500 4.699831 2.182870 1.095978 7.944996 9.297033 8.120054 7.824128 7.828210 9.171605 8.118775 9.298561 7.950272 4.344641 2.495823 4.648256 5.394949 5.394717 2.523356 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3382080 0.4015950 0.3330217</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6311 LenP2D= 21055.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 172 RedAO= T EigKep= 7.31D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-616.176642312903</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.227563950533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050921637630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.411540913495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183976962962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.622954350175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.788586563320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.440583404177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.817629054001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.524883852912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084300448735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.525797473624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000913620712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.525901494980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104021356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.525915095014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013600034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.526024104777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109009762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.526023877969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000226808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.526024458045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000580076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.526024500652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.526024543768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.526024544441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.526024544491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.526024544494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-616.526024544</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.141458366011e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.236647788143e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.106153215976e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   939524096 MDV=   828729790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729790 LenY=   828699765</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.94011116e-02 -5.08980289e-01 -6.98038898e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003100189 -0.020887454 -0.002970871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012276227 0.066567612 0.009514597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000196190 -0.005449417 -0.000809147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000585225 0.012195045 -0.005653128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005125237 -0.004011863 -0.000491311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000346501 0.010089879 0.008679778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001500687 -0.000495451 0.000026008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014431803 -0.046412558 -0.006734542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005130757 0.005130426 0.000611038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009505743 -0.010044225 -0.001234091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001016728 0.005164657 0.000717973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006442796 0.017806089 0.002620825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002704402 -0.008124927 -0.001189582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011040768 -0.007714503 -0.001291464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001438163 -0.005036307 -0.004301084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007465453 -0.001658872 0.000895635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000769249 -0.000369684 0.001529144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001692759 -0.000658915 0.004984938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001505995 0.000716304 -0.005037075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007141333 0.000834065 0.000259245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000912275 0.000009721 -0.001443777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007486472 -0.001378642 -0.001034664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001549397 -0.005983687 0.002757986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116947 0.001742741 0.000179275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003002702 0.003723308 0.000456552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007417178 -0.000912248 -0.000268980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072317 0.000809835 0.000407870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056823 0.000898999 -0.000196370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000653524 -0.005189944 -0.000730979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003822934 -0.001359986 -0.000253796</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066567612</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010175967</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535844330065</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535892613485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048283420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535891620508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000992978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535892825558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001205050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535892835718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535892852696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535892853241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535892853271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535892853279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-616.535892853</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.133638755435e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.205818969240e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.091247887084e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   939524096 MDV=   828729790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729790 LenY=   828699765</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.133638755435D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1346.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T14:51:52.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.315476 -0.248939 0.369845 -0.744686 -0.727180 -0.744743 0.043562 0.225364 0.372191 -0.320661 -0.432075 -0.809050 -0.243688 -0.214721 0.225172 0.219871 0.269342 0.229248 0.229254 0.208904 0.269361 0.219882 0.225171 0.275937 0.242807 0.217477 0.245790 0.245802 0.234755 0.231485</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13239 0.85927 0.94489 0.91840 0.99267 1.17285 1.24943 0.21397 0.35990 0.47939 1.13250 0.85917 0.97032 0.86967 1.30014 1.06085 1.02209 0.42737 0.24007 0.39209 1.17462 0.81395 0.75681 0.43878 0.63875 0.90893 0.90776 0.02465 -0.01053 0.00811 1.17423 0.81430 0.72487 0.70060 0.91776 0.92089 0.88104 0.20606 0.21089 0.16123 1.17425 0.81424 0.72699 0.69779 0.91496 0.86707 0.93112 0.20209 0.13995 0.23566 1.17423 0.81430 0.72482 0.70076 0.91898 0.93777 0.86291 0.20718 0.23567 0.13552 1.17433 0.81383 0.74610 0.52332 0.88024 0.91874 0.80947 -0.04698 -0.11997 0.23247 1.17462 0.81374 0.80179 0.26786 0.88869 0.82373 0.73207 0.03587 0.08629 0.16417 1.17446 0.81386 0.76015 0.41980 0.91436 0.90857 0.73117 -0.14006 -0.12177 0.18475 1.17441 0.81396 0.75581 0.55959 0.95028 0.91924 0.73387 0.08625 0.10476 0.22708 1.17440 0.81405 0.75412 0.53660 0.92200 0.92072 0.76832 0.13075 0.13263 0.25367 1.17419 0.81429 0.72504 0.72751 0.94175 0.85883 0.93271 0.21513 0.14979 0.24557 1.17440 0.81415 0.75338 0.52855 0.91269 0.93478 0.76456 -0.03934 0.14634 0.24817 1.17444 0.81413 0.75947 0.51983 0.93905 0.91646 0.73990 0.11900 0.00244 0.23436 0.50917 0.26990 0.50899 0.28052 0.50702 0.22535 0.50960 0.26321 0.50963 0.26335 0.50901 0.28598 0.50697 0.22533 0.50897 0.28054 0.50916 0.26986 0.51215 0.21330 0.51640 0.25059 0.51333 0.27872 0.50511 0.24796 0.50512 0.24798 0.51570 0.25335 0.51578 0.25482</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.323158 -0.274265 0.338164 -0.711863 -0.704111 -0.712129 0.068449 0.211158 0.354710 -0.325249 -0.407267 -0.784804 -0.237686 -0.219074 0.220936 0.210488 0.267625 0.227189 0.227023 0.205012 0.267703 0.210498 0.220978 0.274544 0.233006 0.207945 0.246929 0.246891 0.230951 0.229405</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.07257703e-01 -5.73271950e-01 -7.79589806e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2726 -1.4571 -0.1982</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4956</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.9221 -83.2658 -86.1255</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2277 0.0259 0.4927</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5157 -3.8281 -6.6877 2.2277 0.0259 0.4927</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.1599 -27.9197 17.7285 25.4670 -8.7493 3.1975 -1.8229 -2.5876 2.1609 3.8462</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3071.6227 -940.8346 -292.4804 -52.7084 10.7027 -49.7689 -41.3424 27.4538 -47.7101 -695.7693 -651.4712 -209.4768 -4.9316 1.5961 -7.6259</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-616.5358929</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.29E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.939E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.818191,-2.8460706,-4.9721204,1.6562313,0.0192269,0.3663152</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1072577 -0.573272 -0.077959</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.37168649"
                        y3="-0.50853227"
                        z3="-0.11734303">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000043640 -0.000111506 -0.000046363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000214752 0.000164835 -0.000069790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000114933 0.000007260 -0.000072102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000093925 -0.000001938 0.000026430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000032777 0.000091627 0.000019661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019728 -0.000043455 -0.000051992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000054822 0.000011143 -0.000103554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000076934 -0.000025968 0.000350467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015655 -0.000000049 -0.000007763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006789 0.000006870 -0.000022836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000029644 0.000008745 0.000012608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000049787 -0.000102928 -0.000025796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000030620 -0.000007551 0.000005971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000033105 0.000003463 -0.000002027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010798 -0.000005360 -0.000034552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000031363 -0.000010082 -0.000026318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009257 -0.000004405 -0.000022949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000017730 -0.000020700 0.000042834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013026 -0.000000625 -0.000045154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000026382 0.000039046 0.000009693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007159 0.000006455 0.000009866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015092 0.000010294 0.000018295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010016 -0.000022416 0.000031547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019112 -0.000009973 -0.000001458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004914 0.000013976 0.000001874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000026031 0.000003313 0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000023019 0.000017525 -0.000028393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000023955 0.000002032 0.000039852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004364 -0.000010627 -0.000002429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008829 -0.000009003 -0.000006127</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.81041883"
                        y3="1.74261129"
                        z3="0.18485661"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.87655667"
                        y3="-0.26328479"
                        z3="-0.05643419"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.29244358"
                        y3="0.66309593"
                        z3="-1.21711724"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.43655267"
                        y3="-1.6843993"
                        z3="-0.24434608"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.24870475"
                        y3="0.31051886"
                        z3="1.32589434"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.95232262"
                        y3="0.05541657"
                        z3="-0.08145445"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.46190686"
                        y3="0.54423626"
                        z3="0.01105248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.05704588"
                        y3="0.96458679"
                        z3="0.02699324"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.19307076"
                        y3="-1.3335084"
                        z3="-0.28084857"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.36665748"
                        y3="0.42428733"
                        z3="-0.07057174"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.90629127"
                        y3="2.46001071"
                        z3="0.23831653"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.50207818"
                        y3="-1.84095133"
                        z3="-0.37405853"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.59748808"
                        y3="-0.95366577"
                        z3="-0.2676267"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.93961438"
                        y3="0.2547744"
                        z3="-2.18081319"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.3954592"
                        y3="0.72847073"
                        z3="-1.25423285"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.8818277"
                        y3="1.67561012"
                        z3="-1.08364848"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.08101999"
                        y3="-2.35155175"
                        z3="0.5597686"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.11636988"
                        y3="-2.10301539"
                        z3="-1.21405156"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.54075093"
                        y3="-1.66004187"
                        z3="-0.21890026"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.83530292"
                        y3="1.32178282"
                        z3="1.46108514"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.34947334"
                        y3="0.36176735"
                        z3="1.41533344"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.86872336"
                        y3="-0.34406546"
                        z3="2.13030519"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.33153756"
                        y3="-2.00056383"
                        z3="-0.36083503"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.2202475"
                        y3="1.10740011"
                        z3="0.01083829"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.89917959"
                        y3="2.94009523"
                        z3="0.28736621"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.32055805"
                        y3="2.92794134"
                        z3="-0.57181284"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.35209921"
                        y3="2.68633842"
                        z3="1.16567195"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.66745784"
                        y3="-2.91269138"
                        z3="-0.5274619"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.62417553"
                        y3="-1.3307727"
                        z3="-0.33742539"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,14,13,11,10,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s1s2s7;s7;s7;s9;s9;s10;s11s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236101</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.37169"
                        y3="-0.50853"
                        z3="-0.11734"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.81042"
                        y3="1.74261"
                        z3="0.18486"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.87656"
                        y3="-0.26329"
                        z3="-0.05643"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.29244"
                        y3="0.6631"
                        z3="-1.21712"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.43655"
                        y3="-1.6844"
                        z3="-0.24435"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.24871"
                        y3="0.31052"
                        z3="1.32589"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.95232"
                        y3="0.05542"
                        z3="-0.08145"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.46191"
                        y3="0.54424"
                        z3="0.01105"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.05705"
                        y3="0.96459"
                        z3="0.02699"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.19307"
                        y3="-1.33351"
                        z3="-0.28085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.36666"
                        y3="0.42429"
                        z3="-0.07057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.90629"
                        y3="2.46001"
                        z3="0.23832"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.50208"
                        y3="-1.84095"
                        z3="-0.37406"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.59749"
                        y3="-0.95367"
                        z3="-0.26763"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.93961"
                        y3="0.25477"
                        z3="-2.18081"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.39546"
                        y3="0.72847"
                        z3="-1.25423"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.88183"
                        y3="1.67561"
                        z3="-1.08365"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.08102"
                        y3="-2.35155"
                        z3="0.55977"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.11637"
                        y3="-2.10302"
                        z3="-1.21405"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.54075"
                        y3="-1.66004"
                        z3="-0.2189"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.8353"
                        y3="1.32178"
                        z3="1.46109"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.34947"
                        y3="0.36177"
                        z3="1.41533"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.86872"
                        y3="-0.34407"
                        z3="2.1303"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.33154"
                        y3="-2.00056"
                        z3="-0.36084"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.22025"
                        y3="1.1074"
                        z3="0.01084"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.89918"
                        y3="2.9401"
                        z3="0.28737"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.32056"
                        y3="2.92794"
                        z3="-0.57181"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.3521"
                        y3="2.68634"
                        z3="1.16567"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.66746"
                        y3="-2.91269"
                        z3="-0.52746"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.62418"
                        y3="-1.33077"
                        z3="-0.33743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C12H16O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,14,13,11,10,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s1s2s7;s7;s7;s9;s9;s10;s11s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-868.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000236101-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236101</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000351 0.000087 0.009513 0.002951</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.670304e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">884.6713442238</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.371686"
                                 y3="-0.508532"
                                 z3="-0.117343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.810419"
                                 y3="1.742611"
                                 z3="0.184857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.876557"
                                 y3="-0.263285"
                                 z3="-0.056434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.292444"
                                 y3="0.663096"
                                 z3="-1.217117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.436553"
                                 y3="-1.684399"
                                 z3="-0.244346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.248705"
                                 y3="0.310519"
                                 z3="1.325894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.952323"
                                 y3="0.055417"
                                 z3="-0.081454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.461907"
                                 y3="0.544236"
                                 z3="0.011052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.057046"
                                 y3="0.964587"
                                 z3="0.026993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.193071"
                                 y3="-1.333508"
                                 z3="-0.280849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.366657"
                                 y3="0.424287"
                                 z3="-0.070572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.906291"
                                 y3="2.460011"
                                 z3="0.238317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.502078"
                                 y3="-1.840951"
                                 z3="-0.374059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.597488"
                                 y3="-0.953666"
                                 z3="-0.267627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.939614"
                                 y3="0.254774"
                                 z3="-2.180813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.395459"
                                 y3="0.728471"
                                 z3="-1.254233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.881828"
                                 y3="1.67561"
                                 z3="-1.083648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.08102"
                                 y3="-2.351552"
                                 z3="0.559769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.11637"
                                 y3="-2.103015"
                                 z3="-1.214052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.540751"
                                 y3="-1.660042"
                                 z3="-0.2189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.835303"
                                 y3="1.321783"
                                 z3="1.461085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.349473"
                                 y3="0.361767"
                                 z3="1.415333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.868723"
                                 y3="-0.344065"
                                 z3="2.130305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.331538"
                                 y3="-2.000564"
                                 z3="-0.360835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.220247"
                                 y3="1.1074"
                                 z3="0.010838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.89918"
                                 y3="2.940095"
                                 z3="0.287366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.320558"
                                 y3="2.927941"
                                 z3="-0.571813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.352099"
                                 y3="2.686338"
                                 z3="1.165672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.667458"
                                 y3="-2.912691"
                                 z3="-0.527462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.624176"
                                 y3="-1.330773"
                                 z3="-0.337425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,14,13,11,10,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s1s2s7;s7;s7;s9;s9;s10;s11s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.339656 0.000000 1.525940 2.889769 0.000000 2.504302 3.048169 1.542183 0.000000 2.379594 4.338801 1.538984 2.545149 0.000000 2.505390 3.049277 1.542263 2.567709 2.545710 0.000000 2.391724 2.454548 3.842202 4.435882 4.723952 4.437831 0.000000 1.397320 1.260068 2.546994 3.087793 3.725662 3.090255 1.499182 0.000000 3.734584 2.975332 5.084788 5.500523 6.104947 5.501449 1.434839 2.553835 0.000000 2.699129 3.700454 4.213978 4.998287 4.643046 5.001382 1.423668 2.519937 2.474361 0.000000 4.829517 4.387617 6.280977 6.761303 7.124635 6.762106 2.442374 3.831312 1.420044 2.803308 0.000000 4.436651 2.810344 5.511702 5.689819 6.779018 5.690090 2.606603 3.054538 1.517787 3.894740 2.524332 0.000000 4.104545 4.911918 5.614235 6.368476 5.942110 6.371041 2.466489 3.823955 2.868787 1.407013 2.443543 4.385002 0.000000 4.991334 5.186935 6.514176 7.140491 7.071934 7.141977 2.837218 4.335904 2.477793 2.434271 1.410981 3.843087 1.413692 0.000000 2.701656 3.513335 2.187544 1.104503 2.785183 3.520744 4.426536 3.320707 5.508616 4.817841 6.652135 5.847910 6.104788 6.917681 0.000000 3.459176 3.993992 2.173791 1.105574 2.785914 2.854257 5.516084 4.136148 6.582713 6.035802 7.857737 6.703580 7.413006 8.227404 1.789532 0.000000 2.825730 2.429883 2.194199 1.100729 3.507393 2.793558 4.281370 2.886935 5.111903 5.128750 6.452573 5.028813 6.469634 7.039923 1.796075 1.793670 0.000000 2.603272 4.696633 2.186863 3.505728 1.103675 2.775191 4.740519 3.942896 6.138432 4.473355 7.048060 6.937416 5.683637 6.873219 3.784669 3.808529 4.354139 0.000000 2.605584 4.697148 2.186823 2.771711 1.103669 3.506278 4.742981 3.943982 6.141222 4.475968 7.051556 6.939575 5.686934 6.876962 2.554415 3.107249 3.788142 1.791497 0.000000 3.373316 5.065219 2.178731 2.819872 1.104760 2.817602 5.756349 4.642056 7.104933 5.743446 8.178846 7.664740 7.046860 8.168983 3.174785 2.607301 3.824446 1.793133 1.793157 0.000000 2.825538 2.430228 2.194768 2.795642 3.508151 1.100833 4.281264 2.887938 5.110703 5.129591 6.451029 5.027269 6.469797 7.038957 3.796421 3.187328 2.569635 3.790269 4.354836 3.823896 0.000000 3.460308 3.993207 2.173999 2.852701 2.788324 1.105584 5.517541 4.137447 6.582884 6.039105 7.858148 6.702431 7.416039 8.229028 3.864119 2.695027 3.181992 3.114974 3.809115 2.606725 1.793442 0.000000 2.705567 3.517897 2.188245 3.521242 2.785300 1.104511 4.433041 3.327623 5.513592 4.826058 6.656890 5.851771 6.112120 6.923408 4.353088 3.864758 3.795886 2.557666 3.786814 3.169580 1.795556 1.789415 0.000000 2.277371 3.951355 3.660966 4.578378 3.783126 4.583045 2.165753 2.691442 3.452522 1.092520 3.895652 4.768182 2.176441 3.430906 4.370275 5.530849 4.935832 3.551937 3.553385 4.886236 4.938245 5.535995 4.380803 0.000000 5.822146 5.073596 7.228273 7.625340 8.153885 7.625591 3.434314 4.715901 2.167970 3.899604 1.096306 2.689925 3.434097 2.171028 7.536174 8.716328 7.208345 8.097788 8.101424 9.190571 7.206245 8.716001 7.540052 4.991957 0.000000 5.504281 3.899436 6.613545 6.766417 7.861945 6.766809 3.499664 4.136834 2.163242 4.636524 2.583785 1.103954 4.842889 3.994625 6.884357 7.776861 6.074426 7.989901 7.992125 8.761857 6.072960 7.775799 6.888457 5.605628 2.276062 0.000000 4.389085 2.553159 5.297671 5.179356 6.634080 5.597352 2.937251 3.032979 2.180766 4.273273 3.272010 1.103790 4.917055 4.510412 5.280508 6.162485 4.414788 6.966162 6.738644 7.451784 4.897305 6.533242 5.963014 5.031186 3.473046 1.797327 0.000000 4.390026 2.555211 5.298618 5.598479 6.634959 5.180500 2.938859 3.035188 2.181276 4.275146 3.271638 1.103784 4.918289 4.510626 5.960727 6.536330 4.899709 6.737952 6.969089 7.452096 4.414025 6.162295 5.284808 5.033768 3.471737 1.797018 1.754486 0.000000 4.718354 5.854474 6.162574 6.984433 6.232801 6.987489 3.456917 4.693961 3.964001 2.174501 3.439920 5.480120 1.095221 2.184090 6.648734 7.979414 7.221940 5.877240 5.880446 7.322747 7.222567 7.983348 6.656641 2.513218 4.343046 5.913776 5.994088 5.995498 0.000000 6.055979 6.265245 7.581522 8.211105 8.069019 8.212352 3.933135 5.431881 3.462894 3.431573 2.175500 4.699832 2.182870 1.095979 7.944996 9.297034 8.120054 7.824129 7.828211 9.171606 8.118776 9.298561 7.950272 4.344641 2.495823 4.648256 5.394949 5.394717 2.523356 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.224239"
                                 y3="-0.536024"
                                 z3="-0.00093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.579485"
                                 y3="1.713037"
                                 z3="0.001644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.719052"
                                 y3="-0.229386"
                                 z3="-0.000754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.084183"
                                 y3="0.541311"
                                 z3="1.284172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.331617"
                                 y3="-1.641207"
                                 z3="-0.001587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.0856"
                                 y3="0.544365"
                                 z3="-1.283535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.119353"
                                 y3="-0.058616"
                                 z3="0.00065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.275797"
                                 y3="0.490112"
                                 z3="0.001667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.257229"
                                 y3="0.815456"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.30826"
                                 y3="-1.469695"
                                 z3="0.001528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.545904"
                                 y3="0.218935"
                                 z3="-0.001612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.162241"
                                 y3="2.330268"
                                 z3="0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.597558"
                                 y3="-2.033073"
                                 z3="0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.725301"
                                 y3="-1.180595"
                                 z3="-0.001357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.735658"
                                 y3="-0.009761"
                                 z3="2.175674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.183272"
                                 y3="0.641505"
                                 z3="1.349422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.636118"
                                 y3="1.546717"
                                 z3="1.284971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.012292"
                                 y3="-2.202724"
                                 z3="-0.896477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.016039"
                                 y3="-2.202098"
                                 z3="0.895016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.434258"
                                 y3="-1.572862"
                                 z3="-0.003945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.634821"
                                 y3="1.548671"
                                 z3="-1.284663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.184556"
                                 y3="0.648092"
                                 z3="-1.345596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.74136"
                                 y3="-0.005574"
                                 z3="-2.177408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.42245"
                                 y3="-2.109178"
                                 z3="0.003554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.424385"
                                 y3="0.874799"
                                 z3="-0.002685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.172395"
                                 y3="2.77558"
                                 z3="0.000553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.605222"
                                 y3="2.702283"
                                 z3="0.877468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.605882"
                                 y3="2.703608"
                                 z3="-0.877017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.722947"
                                 y3="-3.121092"
                                 z3="0.001069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.737304"
                                 y3="-1.60133"
                                 z3="-0.00256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,14,13,11,10,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s1s2s7;s7;s7;s9;s9;s10;s11s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3382082 0.4015950 0.3330217</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6311 LenP2D= 21055.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 172 RedAO= T EigKep= 7.31D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 169 170 170 170 170 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-616.193634465481</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.196789797905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003155332424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.377651731298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180861933393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.812871436294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.564780295004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.491694680790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.678823244495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.533225387313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041530706523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535566184443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002340797130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535690352449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124168006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535701863152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011510703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535841412821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139549669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535841304320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000108501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535841637536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535841731620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535841767459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535841768531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535841768648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.535841768646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-616.535841769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.133642153519e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.205819540086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.091248138742e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109714 IEndB=      109714 NGot=   939524096 MDV=   828729502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729502 LenY=   828699477</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523620 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=113282463.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.99D+02 9.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.31D+02 2.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.53D-01 6.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.21D-04 1.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.25D-08 1.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.23D-12 1.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 7.14D-16 3.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.77D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 420 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 137.52 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">184.066 5.120 145.547 0.035 -0.015 82.950</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">302.609 15.276 298.412 0.102 -0.025 126.103</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1453.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T14:58:14.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.79016 -18.74776 -10.02152 -9.97218 -9.92573 -9.92180 -9.91330 -9.90867 -9.90800 -9.90638 -9.88855 -9.88344 -9.88340 -9.88194 -0.99060 -0.91612 -0.78407 -0.73711 -0.70108 -0.68659 -0.62526 -0.62345 -0.62112 -0.58144 -0.54796 -0.52085 -0.47845 -0.45161 -0.42627 -0.41329 -0.40804 -0.40627 -0.39128 -0.38444 -0.38174 -0.36494 -0.35951 -0.35895 -0.34313 -0.33601 -0.33347 -0.32148 -0.31295 -0.31175 -0.30408 -0.30393 -0.30198 -0.28095 -0.24671 -0.22979 -0.22118 -0.21152</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.07889 -0.03698 0.00745 0.05237 0.08426 0.10166 0.10574 0.11328 0.11484 0.12279 0.12374 0.13286 0.13634 0.14655 0.15035 0.16088 0.16177 0.16957 0.17224 0.17428 0.18739 0.18947 0.19080 0.20278 0.20556 0.22105 0.23202 0.24174 0.25142 0.26269 0.26808 0.27144 0.28022 0.28185 0.28439 0.28824 0.29907 0.30542 0.32215 0.34112 0.34121 0.34913 0.36038 0.36978 0.37155 0.37287 0.37541 0.37756 0.38731 0.39667 0.40369 0.40728 0.41879 0.42558 0.42841 0.45646 0.47281 0.48405 0.49337 0.50668 0.51117 0.54276 0.55247 0.56446 0.59893 0.61187 0.61741 0.63816 0.69177 0.72624 0.75304 0.75493 0.78746 0.83872 0.88682 0.89355 0.90387 0.91236 0.94171 0.94582 0.94769 0.98105 1.00286 1.01653 1.02323 1.04791 1.06413 1.08807 1.09359 1.11024 1.13115 1.13673 1.14802 1.16680 1.18458 1.18697 1.22628 1.23640 1.25200 1.26777 1.30058 1.33244 1.36367 1.47461 1.73716 1.80560 22.28621 22.48635 22.50605 22.57377 22.60594 22.62637 22.63107 22.64224 22.64658 22.68262 22.69766 22.78135 41.56312 41.57835</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.323238 -0.274324 0.338239 -0.711853 -0.704159 -0.712051 0.068521 0.211227 0.354995 -0.325465 -0.407403 -0.784745 -0.237766 -0.219027 0.220909 0.210465 0.267591 0.227207 0.227048 0.205073 0.267659 0.210457 0.220941 0.274605 0.233057 0.207912 0.246902 0.246866 0.230980 0.229378</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.323238 -0.274324 0.338239 -0.012888 -0.044831 -0.012995 0.068521 0.211227 0.354995 -0.050860 -0.174345 -0.083065 -0.006786 0.010352</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.28577711e-01 -5.74347249e-01 -2.17479412e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.84065925e+02 5.12049071e+00 1.45547428e+02 3.50069372e-02 -1.49442303e-02 8.29495753e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-21.7408 -9.4074 -5.6423 0.0005 0.0009 0.0010 17.0338 51.5334 106.4133</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">10.6735 51.5235 106.3992 106.9289 134.7198 170.5231 188.1433 217.9628 227.0797 229.6258 238.6032 251.8872 321.5629 331.7965 372.4543 396.9775 419.8157 433.7305 448.6812 479.0942 492.8670 551.7782 654.6613 682.0549 717.2516 737.0287 774.7293 790.4525 803.9952 840.9689 882.8523 915.8545 920.8688 951.7756 969.9522 995.7963 1000.1146 1026.4509 1030.8010 1033.9773 1044.9825 1050.2963 1133.0207 1171.7059 1176.7685 1209.6510 1236.1503 1255.7314 1270.0104 1282.1799 1372.8073 1373.1139 1375.5675 1397.6718 1404.5503 1424.3441 1443.0453 1454.8517 1465.4554 1466.2266 1467.0315 1468.9652 1475.0886 1479.1749 1500.7115 1573.1163 1598.4225 1615.0421 2988.8830 2989.5220 2991.3453 2994.8132 3078.8944 3080.5774 3083.3514 3089.3946 3095.4377 3097.7610 3114.1115 3118.1290 3122.9704 3138.7513 3157.1035 3183.6635</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.3659 3.9562 3.9063 3.2467 3.6770 1.1171 1.1004 2.8717 1.1550 2.8826 1.0889 2.9651 4.1246 2.5708 4.1503 2.5617 3.0142 3.4123 3.0334 2.9410 3.3126 5.9765 6.4176 4.6007 5.6000 1.7597 6.2490 2.0902 3.8069 4.4124 1.3080 1.5970 1.6482 1.2027 1.3849 1.5811 1.3411 1.4167 1.6495 4.0238 1.5791 2.1831 1.7224 1.8832 1.1305 2.7897 3.5505 3.0293 3.1967 1.4660 1.2368 4.4664 1.3053 1.2211 1.2849 1.8908 1.0474 1.0455 1.0747 1.0578 1.2302 1.0737 2.3400 1.0511 1.0578 7.0120 6.9933 7.1045 1.0363 1.0355 1.0364 1.0365 1.0958 1.0993 1.0991 1.1011 1.0991 1.1005 1.1003 1.0995 1.0862 1.0910 1.0972 1.0955</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0002 0.0062 0.0261 0.0219 0.0393 0.0191 0.0229 0.0804 0.0351 0.0896 0.0365 0.1108 0.2513 0.1667 0.3392 0.2379 0.3130 0.3782 0.3598 0.3977 0.4741 1.0721 1.6205 1.2610 1.6974 0.5632 2.2099 0.7695 1.4499 1.8386 0.6007 0.7892 0.8235 0.6419 0.7677 0.9238 0.7903 0.8794 1.0326 2.5346 1.0159 1.4189 1.3027 1.5233 0.9223 2.4051 3.1965 2.8144 3.0379 1.4200 1.3733 4.9615 1.4552 1.4055 1.4934 2.2601 1.2851 1.3038 1.3598 1.3398 1.5599 1.3651 2.9998 1.3550 1.4036 10.2238 10.5273 10.9182 5.4544 5.4525 5.4640 5.4774 6.1204 6.1467 6.1567 6.1921 6.2048 6.2220 6.2866 6.2985 6.2416 6.3327 6.4437 6.5419</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.1929 2.3205 1.4403 0.0513 1.2897 0.0003 0.9541 2.1585 0.2796 1.1509 0.2274 0.2473 11.4554 1.9815 1.3165 0.5046 2.0583 2.3029 0.0051 3.9879 7.8933 0.1457 6.2503 15.0889 7.9287 55.4052 1.5552 20.5719 2.9978 15.3001 0.1927 0.6823 0.8224 0.2656 0.5812 0.1235 0.0233 0.0039 52.6514 304.6946 10.8658 8.1785 126.9597 236.0699 13.9566 2.0807 178.4312 27.1666 13.2421 4.1712 42.2991 1.7807 49.6913 32.4709 18.2858 1.8812 0.5396 12.1013 25.7445 2.5799 32.4947 8.6327 12.5098 3.8708 30.2377 43.0702 63.1022 84.3585 25.6193 10.2416 23.6332 32.8914 9.6651 10.1139 18.4653 30.7220 64.1165 31.6805 3.8182 17.2660 4.0813 21.3327 29.8425 8.5006</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.00 0.00 0.05 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.14 -0.06 0.00 0.00 0.18 0.00 -0.14 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 0.21 0.00 0.00 -0.15 0.00 0.00 -0.04 -0.02 0.25 0.00 0.00 0.13 -0.06 0.01 0.15 -0.18 0.00 -0.10 0.24 0.00 0.10 0.24 0.00 0.00 0.17 -0.01 -0.15 -0.18 0.00 -0.13 -0.06 0.02 -0.25 0.00 0.00 0.00 -0.22 0.00 0.00 0.17 0.00 0.00 0.34 0.08 -0.08 0.20 -0.08 0.08 0.20 0.00 0.00 -0.24 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 0.19 0.00 0.00 -0.03 0.16 0.08 -0.12 0.00 0.00 -0.01 -0.16 -0.08 -0.12 0.00 0.00 0.09 0.00 0.00 0.16 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.16 0.26 0.15 -0.04 0.17 0.07 -0.26 0.18 0.09 -0.14 -0.11 -0.06 0.07 0.11 0.06 0.07 0.00 0.00 -0.15 -0.18 -0.09 -0.14 -0.17 -0.07 -0.26 -0.26 -0.15 -0.04 0.00 0.00 0.16 0.00 0.00 -0.24 0.00 0.00 -0.09 -0.07 0.00 0.04 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                        z3="-0.374059"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.597488"
                        y3="-0.953666"
                        z3="-0.267627"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.939614"
                        y3="0.254774"
                        z3="-2.180813"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.395459"
                        y3="0.728471"
                        z3="-1.254233"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.881828"
                        y3="1.67561"
                        z3="-1.083648"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.08102"
                        y3="-2.351552"
                        z3="0.559769"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.11637"
                        y3="-2.103015"
                        z3="-1.214052"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.540751"
                        y3="-1.660042"
                        z3="-0.2189"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.835303"
                        y3="1.321783"
                        z3="1.461085"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.349473"
                        y3="0.361767"
                        z3="1.415333"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.868723"
                        y3="-0.344065"
                        z3="2.130305"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.331538"
                        y3="-2.000564"
                        z3="-0.360835"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.220247"
                        y3="1.1074"
                        z3="0.010838"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.89918"
                        y3="2.940095"
                        z3="0.287366"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.320558"
                        y3="2.927941"
                        z3="-0.571813"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.352099"
                        y3="2.686338"
                        z3="1.165672"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.667458"
                        y3="-2.912691"
                        z3="-0.527462"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.624176"
                        y3="-1.330773"
                        z3="-0.337425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,14,13,11,10,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s1s2s7;s7;s7;s9;s9;s10;s11s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
