<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092588</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.1206"
                        y3="0.1814"
                        z3="0.1212"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.7403"
                        y3="0.0671"
                        z3="0.4673"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.2366"
                        y3="1.1909"
                        z3="-0.3829"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.0521"
                        y3="-1.1094"
                        z3="-0.1468"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3785"
                        y3="-0.7962"
                        z3="-0.0954"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.9881"
                        y3="-0.2415"
                        z3="-0.0099"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5530"
                        y3="-0.5464"
                        z3="-0.0573"/>
                  <atom elementType="C" id="a8" x3="3.2301" y3="1.2541" z3="0.1038"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4744"
                        y3="0.2551"
                        z3="1.4993"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.2999"
                        y3="2.1764"
                        z3="0.0601"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.0212"
                        y3="1.1836"
                        z3="-1.4435"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.2721"
                        y3="-2.0127"
                        z3="0.4310"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.3759"
                        y3="-1.2803"
                        z3="-1.1790"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.4472"
                        y3="-0.7502"
                        z3="0.8450"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.4781"
                        y3="-0.6216"
                        z3="-0.9131"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.3037"
                        y3="1.4642"
                        z3="0.1380"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.7743"
                        y3="1.6607"
                        z3="1.0132"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.8053"
                        y3="1.7898"
                        z3="-0.7521"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</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/C7H10O/c1-2-3-4-5-7-6-8-7/h7H,2,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:3.2,4.2/rA:18OCCCC2CC2CHHHHHHHHHH/rB:s1;s1s2;s2;s4;;s5s6;s6;s2;s3;s3;s4;s4;s6;s6;s8;s8;s8;/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-24039.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=000092588.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000092588</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 2 2 2 3 3 4 4 4 5 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 3 3 4 9 10 11 5 12 13 7 7 8 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.4276 1.4334 1.494 1.495 1.0822 1.0823 1.0823 1.4654 1.0946 1.0952 1.2014 1.4679 1.5193 1.0956 1.0956 1.0945 1.0955 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 3 3 4 1 1 2 2 10 2 2 2 5 5 12 7 7 7 8 8 14 6 6 6 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">4 9 4 9 9 10 11 10 11 11 5 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">114.1115 117.0556 120.739 119.5801 114.5412 117.4672 117.5567 118.1257 119.1098 114.764 105.4745 109.8814 111.9531 110.7365 110.796 108.0166 111.2606 109.7808 109.7896 109.3851 109.3886 107.1435 110.3371 111.1751 111.1711 108.1159 108.115 107.8035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A29 A30 A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">4 5 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">5 7 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">7 6 7 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">10 17 10 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3532</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9954</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1964</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9555</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">4 4 9 9 1 1 1 3 3 3 9 9 9 2 2 2 12 12 12 13 13 13 7 7 7 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">10 11 10 11 5 12 13 5 12 13 5 12 13 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">-152.2241 -4.95 1.0555 148.3297 159.9411 -80.6665 39.358 93.2613 -147.3463 -27.3217 -61.2796 58.1128 178.1374 -22.0022 99.2868 -143.2576 -140.9109 -19.6219 97.8338 99.4154 -139.2956 -21.8399 179.9968 60.0496 -60.0597 58.5392 -61.408 178.4827 -58.5321 -178.4793 61.4113</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">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">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2346 NPrTT= 11826 LenC2= 2242 LenP2D= 8106.</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= 100 RedAO= T EigKep= 1.33D-03 NBF= 100</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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 7 out of a maximum of 91</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="48">0.00229 0.00511 0.00782 0.02340 0.02481 0.03091 0.03181 0.03416 0.03591 0.04113 0.04159 0.05132 0.05673 0.05710 0.06718 0.07023 0.08517 0.11748 0.12360 0.12881 0.13005 0.15000 0.15750 0.15967 0.16002 0.16026 0.16367 0.19249 0.21866 0.22863 0.25249 0.30651 0.31512 0.32112 0.33866 0.34184 0.34190 0.34210 0.34229 0.34293 0.34357 0.35308 0.35596 0.35734 0.35788 0.36033 0.36679 0.99615</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.57625078D-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">0.00207000 0.00000447 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001316 0.00001291 0.00001291</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="81">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="81">2.85807 2.86669 2.82442 2.88697 2.07537 2.07242 2.07403 2.78923 2.09336 2.09280 2.33447 2.78940 2.93478 2.09405 2.09383 2.08789 2.08560 2.08562 2.01312 1.97993 2.11817 2.06354 2.01614 2.00498 2.00030 2.09350 2.07507 2.02211 1.95769 1.89749 1.89487 1.92239 1.93059 1.85770 1.97348 1.90879 1.90564 1.91009 1.90804 1.85397 1.92497 1.93276 1.93375 1.89215 1.89264 1.88631 3.13542 3.13212 3.13190 3.14625 -2.67534 -0.00082 0.01488 2.68939 2.85490 -1.29806 0.71614 1.63916 -2.51380 -0.49960 -1.06253 1.06770 3.08189 -0.37910 1.74951 -2.50662 -2.49097 -0.36236 1.66469 1.73761 -2.41697 -0.38992 -3.14029 1.04839 -1.04454 1.01048 -1.08403 3.10623 -1.01340 -3.10791 1.08235</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="81">-0.00074 -0.00088 0.00037 -0.00012 -0.00009 -0.00004 0.00005 0.00017 0.00009 -0.00012 0.00004 0.00002 -0.00026 -0.00012 0.00003 0.00006 0.00011 0.00006 -0.00003 0.00020 0.00006 0.00006 -0.00008 0.00008 -0.00004 -0.00018 0.00016 0.00006 -0.00042 0.00016 0.00018 0.00007 0.00006 -0.00003 -0.00012 0.00001 0.00007 -0.00004 0.00008 0.00001 0.00004 0.00011 -0.00006 -0.00006 -0.00001 -0.00002 0.00015 0.00014 0.00010 0.00021 -0.00011 0.00001 -0.00001 0.00011 -0.00016 -0.00023 -0.00008 0.00017 0.00010 0.00025 0.00004 -0.00003 0.00012 0.00002 0.00002 0.00002 -0.00004 -0.00005 -0.00004 0.00001 0.00000 0.00000 -0.00004 -0.00006 -0.00007 0.00006 0.00004 0.00003 0.00002 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="81">-0.00162 -0.00169 0.00005 0.00027 0.00024 0.00040 0.00055 -0.00033 0.00038 0.00030 0.00030 0.00019 -0.00073 0.00027 0.00032 0.00019 0.00026 0.00027 -0.00005 0.00126 0.00061 0.00070 -0.00139 0.00124 -0.00037 -0.00023 0.00165 -0.00134 -0.00125 0.00096 -0.00039 0.00013 0.00012 0.00053 -0.00020 -0.00009 0.00028 -0.00061 0.00080 -0.00017 -0.00052 -0.00025 -0.00043 0.00041 0.00042 0.00042 0.00346 -0.00174 0.00016 0.00544 0.00099 0.00085 0.00043 0.00028 -0.00244 -0.00243 -0.00150 -0.00214 -0.00214 -0.00121 -0.00209 -0.00209 -0.00115 0.00174 0.00177 0.00210 0.00038 0.00041 0.00073 0.00056 0.00059 0.00091 -0.00060 -0.00062 -0.00069 0.00009 0.00008 0.00000 0.00019 0.00018 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="81">-0.00171 -0.00301 0.00123 -0.00041 -0.00049 -0.00047 -0.00047 0.00099 -0.00029 -0.00078 -0.00040 -0.00006 -0.00017 -0.00063 -0.00038 -0.00008 -0.00004 -0.00015 -0.00002 0.00083 -0.00099 0.00021 0.00059 -0.00096 0.00073 -0.00050 -0.00043 0.00089 -0.00113 0.00056 0.00174 -0.00031 -0.00082 0.00007 -0.00031 -0.00031 0.00010 0.00019 0.00002 0.00036 0.00093 0.00098 0.00023 -0.00079 -0.00079 -0.00065 -0.00172 0.00279 0.00041 -0.00024 -0.00125 -0.00110 -0.00155 -0.00140 0.00201 0.00126 0.00258 0.00364 0.00290 0.00421 0.00401 0.00326 0.00458 -0.00318 -0.00259 -0.00295 -0.00329 -0.00271 -0.00306 -0.00265 -0.00207 -0.00242 -0.00012 -0.00037 -0.00035 0.00036 0.00011 0.00013 -0.00019 -0.00044 -0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="81">-0.00333 -0.00471 0.00128 -0.00014 -0.00025 -0.00007 0.00008 0.00066 0.00009 -0.00048 -0.00010 0.00013 -0.00091 -0.00036 -0.00007 0.00011 0.00021 0.00012 -0.00007 0.00209 -0.00038 0.00092 -0.00080 0.00028 0.00036 -0.00073 0.00123 -0.00045 -0.00238 0.00154 0.00136 -0.00020 -0.00071 0.00058 -0.00050 -0.00042 0.00035 -0.00041 0.00087 0.00015 0.00041 0.00073 -0.00020 -0.00038 -0.00037 -0.00023 0.00177 0.00107 0.00056 0.00518 -0.00026 -0.00026 -0.00112 -0.00111 -0.00043 -0.00117 0.00108 0.00149 0.00076 0.00300 0.00191 0.00118 0.00342 -0.00145 -0.00084 -0.00082 -0.00291 -0.00230 -0.00229 -0.00211 -0.00151 -0.00149 -0.00073 -0.00100 -0.00105 0.00045 0.00018 0.00012 0.00001 -0.00026 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="81">2.85474 2.86199 2.82570 2.88683 2.07512 2.07235 2.07411 2.78990 2.09345 2.09232 2.33436 2.78953 2.93387 2.09369 2.09377 2.08800 2.08581 2.08574 2.01306 1.98202 2.11779 2.06446 2.01534 2.00526 2.00066 2.09278 2.07630 2.02166 1.95531 1.89904 1.89623 1.92219 1.92988 1.85828 1.97298 1.90837 1.90599 1.90968 1.90891 1.85412 1.92539 1.93349 1.93355 1.89177 1.89227 1.88607 3.13719 3.13319 3.13246 3.15143 -2.67560 -0.00108 0.01376 2.68828 2.85447 -1.29922 0.71722 1.64066 -2.51304 -0.49660 -1.06062 1.06887 3.08531 -0.38055 1.74867 -2.50744 -2.49388 -0.36466 1.66241 1.73549 -2.41847 -0.39140 -3.14102 1.04739 -1.04559 1.01093 -1.08385 3.10636 -1.01339 -3.10817 1.08204</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">0.000877 0.000172 0.008494 0.002071</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">-6.983368e-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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 2 2 2 3 3 4 4 4 5 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 3 3 4 9 10 11 5 12 13 7 7 8 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.5124 1.517 1.4946 1.5277 1.0982 1.0967 1.0975 1.476 1.1078 1.1075 1.2353 1.4761 1.553 1.1081 1.108 1.1049 1.1037 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =   -0.0007|-DE/DX =   -0.0009|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 3 3 4 1 1 2 2 10 2 2 2 5 5 12 7 7 7 8 8 14 6 6 6 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">4 9 4 9 9 10 11 10 11 11 5 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">115.3435 113.4419 121.3624 118.2322 115.5164 114.8768 114.6085 119.9489 118.8926 115.8585 112.1674 108.7183 108.5679 110.1449 110.6145 106.4383 113.072 109.3658 109.1851 109.4401 109.3228 106.2247 110.2927 110.7392 110.7956 108.4123 108.4401 108.0773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">4 5 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">5 7 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">7 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">10 17 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6462</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4571</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4447</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">4 4 9 9 1 1 1 3 3 3 9 9 9 2 2 2 12 12 12 13 13 13 7 7 7 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">10 11 10 11 5 12 13 5 12 13 5 12 13 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">-153.2857 -0.0472 0.8525 154.0909 163.5738 -74.3731 41.0318 93.9171 -144.0299 -28.6249 -60.8786 61.1745 176.5794 -21.7206 100.2398 -143.6187 -142.7221 -20.7616 95.3799 99.5576 -138.482 -22.3405 -179.9252 60.0682 -59.8475 57.8964 -62.1102 177.9741 -58.0634 -178.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-3.1206"
                                 y3="0.1814"
                                 z3="0.1212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.7403"
                                 y3="0.0671"
                                 z3="0.4673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.2366"
                                 y3="1.1909"
                                 z3="-0.3829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.0521"
                                 y3="-1.1094"
                                 z3="-0.1468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.3785"
                                 y3="-0.7962"
                                 z3="-0.0954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.9881"
                                 y3="-0.2415"
                                 z3="-0.0099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.5530"
                                 y3="-0.5464"
                                 z3="-0.0573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="3.2301" y3="1.2541" z3="0.1038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.4744"
                                 y3="0.2551"
                                 z3="1.4993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.2999"
                                 y3="2.1764"
                                 z3="0.0601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.0212"
                                 y3="1.1836"
                                 z3="-1.4435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.2721"
                                 y3="-2.0127"
                                 z3="0.4310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.3759"
                                 y3="-1.2803"
                                 z3="-1.1790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.4472"
                                 y3="-0.7502"
                                 z3="0.8450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.4781"
                                 y3="-0.6216"
                                 z3="-0.9131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.3037"
                                 y3="1.4642"
                                 z3="0.1380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.7743"
                                 y3="1.6607"
                                 z3="1.0132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.8053"
                                 y3="1.7898"
                                 z3="-0.7521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O/c1-2-3-4-5-7-6-8-7/h7H,2,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:3.2,4.2/rA:18OCCCC2CC2CHHHHHHHHHH/rB:s1;s1s2;s2;s4;;s5s6;s6;s2;s3;s3;s4;s4;s6;s6;s8;s8;s8;/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">5.1424113 0.8199770 0.7366736</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="100">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="100">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-18.77074 -9.95360 -9.94319 -9.91916 -9.91544 -9.89435 -9.89217 -9.88641 -1.00970 -0.73594 -0.71586 -0.64402 -0.59850 -0.57318 -0.54748 -0.46785 -0.44094 -0.42702 -0.41456 -0.41175 -0.37993 -0.35511 -0.35157 -0.34397 -0.32359 -0.31592 -0.26156 -0.23075 -0.22306 -0.21178 0.02577 0.03401 0.05435 0.07600 0.09714 0.10540 0.11475 0.11869 0.12965 0.15871 0.16524 0.17102 0.17539 0.18277 0.19836 0.20603 0.20866 0.22431 0.23567 0.26081 0.26797 0.27593 0.28105 0.28762 0.29628 0.30997 0.31643 0.34100 0.35802 0.37910 0.39362 0.40976 0.42407 0.43964 0.45875 0.47597 0.50880 0.57876 0.59367 0.61033 0.68513 0.75274 0.81032 0.84032 0.86581 0.89030 0.91375 0.92608 0.96691 0.97991 1.05556 1.06721 1.09675 1.10548 1.11538 1.12837 1.14253 1.23577 1.28441 1.30260 1.33413 1.64172 22.35483 22.45837 22.56358 22.58432 22.64079 22.66833 22.88567 41.50708</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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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>
                        <scalar dataType="xsd:string" dictRef="x:label">8   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">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="100">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="100">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="100">1.13258 0.85906 0.97026 0.93770 1.01679 1.11344 1.24383 0.27487 0.31997 0.38969 1.17434 0.81409 0.76977 0.47472 0.74552 0.90026 0.95446 0.02550 0.01689 0.14473 1.17428 0.81427 0.76532 0.57781 0.80925 0.87952 0.95309 0.10533 0.12154 0.17016 1.17419 0.81420 0.73450 0.63795 0.86140 0.91796 0.94723 0.09716 0.13880 0.21799 1.17445 0.81384 0.73833 0.32078 0.94462 0.81994 0.81731 -0.00703 0.18599 0.18778 1.17420 0.81430 0.72995 0.61429 0.86384 0.89709 0.94910 0.13098 0.08279 0.20901 1.17449 0.81379 0.74333 0.32980 0.94578 0.81787 0.80375 0.01152 0.18350 0.18447 1.17422 0.81438 0.72902 0.66275 0.92917 0.85925 0.93369 0.21692 0.11090 0.23496 0.52370 0.22089 0.52048 0.26286 0.52007 0.26291 0.51183 0.23610 0.51001 0.24624 0.51369 0.24998 0.51353 0.25008 0.51551 0.26727 0.51397 0.26100 0.51391 0.26045</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4036 0.7302 -0.1119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5145</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.7639 -45.9983 -46.3008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4820 1.0862 -0.4354</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.0762 2.6894 2.3868 -0.4820 1.0862 -0.4354</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.8799 -5.5684 0.1194 -14.1210 -0.7481 -3.4720 -7.9883 -2.0280 0.7323 0.7919</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1737.8645 -291.3020 -91.3549 -28.2593 6.6082 -20.8956 -1.8827 -3.4749 0.1172 -309.0741 -279.3410 -63.1150 -3.7172 -2.6778 -6.5973</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>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.317112"
                                 y3="0.086378"
                                 z3="0.130498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.84269"
                                 y3="0.091794"
                                 z3="0.467375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.404558"
                                 y3="1.182572"
                                 z3="-0.386083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.029624"
                                 y3="-1.051715"
                                 z3="-0.136967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.42126"
                                 y3="-0.782932"
                                 z3="-0.101394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.080156"
                                 y3="-0.259604"
                                 z3="-0.011568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.634003"
                                 y3="-0.551137"
                                 z3="-0.061336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.391393"
                                 y3="1.256867"
                                 z3="0.112159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.636603"
                                 y3="0.312301"
                                 z3="1.523325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.586683"
                                 y3="2.17505"
                                 z3="0.043477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.224504"
                                 y3="1.15511"
                                 z3="-1.468394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.258848"
                                 y3="-1.982792"
                                 z3="0.417723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.370502"
                                 y3="-1.21508"
                                 z3="-1.177922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.534825"
                                 y3="-0.800271"
                                 z3="0.842182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.563915"
                                 y3="-0.659869"
                                 z3="-0.924502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.483292"
                                 y3="1.422578"
                                 z3="0.144149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.948542"
                                 y3="1.672822"
                                 z3="1.033523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.978938"
                                 y3="1.812926"
                                 z3="-0.747345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O/c1-2-3-4-5-7-6-8-7/h7H,2,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:3.2,4.2/rA:18OCCCC2CC2CHHHHHHHHHH/rB:s1;s1s2;s2;s4;;s5s6;s6;s2;s3;s3;s4;s4;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 1.512427 0.000000 1.516989 1.494618 0.000000 2.568929 1.527717 2.635250 0.000000 3.845114 2.492812 3.453911 1.475999 0.000000 6.408192 4.958556 5.683504 4.187296 2.711396 0.000000 4.995675 3.574953 4.406947 2.711311 1.235346 1.476084 0.000000 6.809877 5.373937 5.817802 4.993697 3.609443 1.553018 2.527331 0.000000 2.194338 1.098238 2.234495 2.232831 2.841487 4.993074 3.735444 5.307009 0.000000 2.214419 2.252370 1.096679 3.587340 4.221181 6.167952 5.025662 6.048568 2.561725 0.000000 2.211886 2.241344 1.097529 2.840865 3.553134 5.680068 4.447378 5.834964 3.163280 1.859356 0.000000 2.932646 2.155747 3.460966 1.107759 2.128829 4.688350 3.263085 5.675695 2.575366 4.380737 3.786338 0.000000 2.682359 2.153575 2.728556 1.107463 2.134496 4.699113 3.273322 5.518195 3.114553 3.803143 2.536040 1.774241 0.000000 6.945624 5.463875 6.380954 4.675056 3.253448 1.108122 2.119324 2.187538 5.333427 6.852980 6.506316 4.955586 5.321195 0.000000 7.001318 5.633267 6.269542 4.677003 3.250990 1.108009 2.116941 2.185935 5.829440 6.841317 6.090629 5.177909 4.972017 1.772493 0.000000 7.914034 6.472520 6.912397 6.049248 4.628679 2.196082 3.472207 1.104865 6.370868 7.110619 6.904083 6.681584 6.555305 2.515531 2.514728 0.000000 6.526154 5.077015 5.559794 4.961749 3.702151 2.200866 2.805837 1.103651 4.807752 5.645454 5.769577 5.607572 5.646646 2.548829 3.107088 1.791386 0.000000 6.587247 5.261743 5.432300 4.964605 3.701006 2.201589 2.805041 1.103661 5.358268 5.633176 5.294189 5.807211 5.317128 3.108762 2.547215 1.791707 1.786629 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.2478939 0.7426615 0.6759138</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= 98 98 98 98 98 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2346 NPrTT= 11826 LenC2= 2224 LenP2D= 7975.</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= 100 RedAO= T EigKep= 1.44D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 97 97 97 97 97 MxSgAt= 18 MxSgA2= 18.</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">-347.218926290064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.275275520226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056349230162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.360728992710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085453472484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.363958554807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003229562097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.369890054107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005931499300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.370514941536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000624887429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.370553802986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038861450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.370554942511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001139526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.370643218030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088275518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.370643300879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.370643299986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.370643303286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.370643303391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.370643303415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.370643303418</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">-347.370643303</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.462258146696e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.473657075732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.477393116035e+02</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=13736270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49986 IEndB=       49986 NGot=  4160749568 MDV=  4147945808</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4147945808 LenY=  4147935367</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=   5050 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">9.45641366e-01 2.87285605e-01 -4.40401586e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066592315 -0.015348873 0.007226531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016210615 -0.001712701 -0.001376309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026547502 0.019105203 -0.005431327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017421234 0.001196597 0.001733821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051439138 -0.022463493 -0.006678517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007060976 -0.003867044 -0.000180139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061221542 0.008394678 0.001945320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004153435 0.011672460 0.000890455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000650441 0.003575461 0.010929475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003965789 0.009807491 0.004195068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000379007 -0.001814855 -0.010980706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002186807 -0.007179579 0.002845999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004119192 0.000202343 -0.005135312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003095527 -0.004979221 0.004979713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003137734 -0.004221129 -0.005568306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006975709 0.002603007 0.000333505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002289186 0.002184321 0.004535566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002139344 0.002845334 -0.004264835</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066592315</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016308749</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">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">-347.381934844603</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383651015742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001716171139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383648180115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002835628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383655382459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007202344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383657335810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001953351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702664887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045329078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702395615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000269273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702780481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000384866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702787889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702797075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702797672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702797679</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">-347.383702798</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.455391981631e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.454271497211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.385035195289e+02</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=13734248.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49986 IEndB=       49986 NGot=  4160749568 MDV=  4147945808</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4147945808 LenY=  4147935367</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=   5050 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">
                  <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="100">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="100">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="100">-18.771930 -9.960818 -9.949049 -9.928196 -9.923246 -9.904282 -9.902648 -9.893581 -0.958699 -0.729013 -0.709324 -0.640989 -0.604079 -0.574369 -0.542465 -0.461712 -0.437026 -0.418694 -0.408878 -0.407746 -0.374711 -0.353802 -0.344825 -0.329364 -0.324899 -0.318415 -0.272730 -0.227738 -0.220105 -0.211053 0.008030 0.022146 0.031354 0.052547 0.088417 0.099380 0.107478 0.112237 0.121229 0.149558 0.157681 0.164965 0.166263 0.178508 0.191305 0.195583 0.203910 0.220270 0.229043 0.259830 0.265634 0.270041 0.276807 0.285003 0.286274 0.305776 0.311962 0.333602 0.352584 0.363956 0.398148 0.401404 0.413110 0.418923 0.441527 0.470248 0.498870 0.572347 0.590289 0.598333 0.665588 0.755297 0.796946 0.824930 0.863160 0.881412 0.895873 0.917186 0.959992 0.964798 1.041640 1.060216 1.083471 1.086391 1.092487 1.099005 1.126644 1.234665 1.249775 1.293675 1.338839 1.608855 22.340781 22.451368 22.559055 22.579383 22.623996 22.654294 22.852637 41.482960</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="100">29.118677 15.958150 15.957663 15.957023 15.958741 15.947313 15.959712 15.957940 2.307843 1.548574 1.470763 1.760607 1.855443 1.444560 1.474435 1.182481 1.252935 1.333577 1.201424 0.924222 1.218393 1.214407 1.282132 1.529072 1.420759 1.041950 1.767127 1.455025 1.182495 2.086156 1.630085 1.395134 1.962320 1.966547 1.189161 1.102950 1.131628 1.117259 1.245806 1.460374 1.092511 1.219531 1.233720 1.109136 1.030475 1.319684 1.201622 1.334494 1.287299 1.467717 1.298616 1.555471 1.486793 1.394064 1.620529 1.403111 1.574721 1.320279 1.637311 1.593370 1.364473 2.307852 1.972942 2.421919 1.961941 1.377218 1.518079 2.221696 1.807281 1.977378 1.951885 2.318149 2.649204 2.603132 2.958652 3.061580 3.498685 2.909151 3.328870 3.069099 2.732195 2.463432 2.643840 2.626068 2.637385 2.654993 2.741285 2.813714 3.251286 2.611280 2.943271 5.033530 57.394488 57.400753 57.402881 57.385815 57.382495 57.372149 57.444281 105.848711</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.455391981631D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT403.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T22:28:48.000+02:00</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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.258192 -0.020280 -0.370571 -0.541366 0.003992 -0.465540 -0.008306 -0.665265 0.255407 0.216667 0.217027 0.252075 0.243745 0.236333 0.236389 0.217226 0.225027 0.225633</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="25">-9.90428 -9.90265 -9.89358 -0.95870 -0.72901 -0.70932 -0.64099 -0.60408 -0.57437 -0.54247 -0.46171 -0.43703 -0.41869 -0.40888 -0.40775 -0.37471 -0.35380 -0.34483 -0.32936 -0.32490 -0.31841 -0.27273 -0.22774 -0.22010 -0.21105</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="70">0.00803 0.02215 0.03135 0.05255 0.08842 0.09938 0.10748 0.11224 0.12123 0.14956 0.15768 0.16497 0.16626 0.17851 0.19131 0.19558 0.20391 0.22027 0.22904 0.25983 0.26563 0.27004 0.27681 0.28500 0.28627 0.30578 0.31196 0.33360 0.35258 0.36396 0.39815 0.40140 0.41311 0.41892 0.44153 0.47025 0.49887 0.57235 0.59029 0.59833 0.66559 0.75530 0.79695 0.82493 0.86316 0.88141 0.89587 0.91719 0.95999 0.96480 1.04164 1.06022 1.08347 1.08639 1.09249 1.09901 1.12664 1.23466 1.24978 1.29367 1.33884 1.60886 22.34078 22.45137 22.55905 22.57938 22.62400 22.65429 22.85264 41.48296</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="100">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="100">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-18.77193 -9.96082 -9.94905 -9.92820 -9.92325 -9.90428 -9.90265 -9.89358 -0.95870 -0.72901 -0.70932 -0.64099 -0.60408 -0.57437 -0.54247 -0.46171 -0.43703 -0.41869 -0.40888 -0.40775 -0.37471 -0.35380 -0.34483 -0.32936 -0.32490 -0.31841 -0.27273 -0.22774 -0.22010 -0.21105 0.00803 0.02215 0.03135 0.05255 0.08842 0.09938 0.10748 0.11224 0.12123 0.14956 0.15768 0.16497 0.16626 0.17851 0.19131 0.19558 0.20391 0.22027 0.22904 0.25983 0.26563 0.27004 0.27681 0.28500 0.28627 0.30578 0.31196 0.33360 0.35258 0.36396 0.39815 0.40140 0.41311 0.41892 0.44153 0.47025 0.49887 0.57235 0.59029 0.59833 0.66559 0.75530 0.79695 0.82493 0.86316 0.88141 0.89587 0.91719 0.95999 0.96480 1.04164 1.06022 1.08347 1.08639 1.09249 1.09901 1.12664 1.23466 1.24978 1.29367 1.33884 1.60886 22.34078 22.45137 22.55905 22.57938 22.62400 22.65429 22.85264 41.48296</array>
                        <matrix cols="100"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="100">0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11081 0.01858 0.02442 -0.02969 0.06662 -0.00159 0.02027 -0.01609 0.01585 0.02754 0.01484 0.00784 0.02076 0.00429 0.00202 0.00054 -0.00135 0.00158 -0.02894 -0.00063 0.00157 -0.00040 -0.02055 -0.00628 -0.03874 -0.03055 -0.00238 -0.00226 0.00479 -0.00090 0.00718 -0.00104 -0.00778 0.00112 -0.00092 -0.00268 -0.00083 -0.00009 -0.00285 -0.00171 -0.00614 0.00359 0.00999 -0.00565 -0.00585 -0.00184 0.00388 0.00438 -0.01117 0.00680 0.00840 -0.00262 -0.01153 -0.01015 -0.00667 -0.01107 -0.00519 -0.00108 -0.00585 0.02063 0.00832 0.00824 0.01989 -0.01237 -0.00221 -0.00269 -0.00063 0.00025 0.00302 -0.00689 -0.00695 0.00895 -0.01587 0.00063 0.00463 -0.00177 0.00882 0.00222 -0.00235 -0.00913 -0.00474 0.00480 -0.04030 0.14529 -0.00085 0.00157 0.00017 -0.00051 -0.00019 -0.00041 -0.00015 -1.73056 0.45935 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.14693 0.02472 0.03250 -0.03956 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                           <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">2   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">3   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">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>
                           <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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">8   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">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="100">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="100">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="100">1.13276 0.85893 0.97968 0.96306 0.96036 1.09343 1.24518 0.30000 0.34955 0.41856 1.17447 0.81409 0.76678 0.50957 0.71927 0.88364 0.94447 0.02740 0.02178 0.13790 1.17441 0.81425 0.76509 0.60316 0.78630 0.86296 0.94374 0.11590 0.12187 0.17137 1.17423 0.81423 0.73075 0.65866 0.84989 0.90986 0.94103 0.08565 0.14750 0.20039 1.17448 0.81393 0.74039 0.34542 0.92890 0.81081 0.81000 -0.01395 0.19619 0.19687 1.17425 0.81432 0.72777 0.63388 0.85332 0.88765 0.94243 0.12753 0.09409 0.19996 1.17454 0.81386 0.74708 0.35105 0.93409 0.80204 0.79672 0.00059 0.19011 0.19981 1.17427 0.81441 0.72784 0.67788 0.92166 0.84631 0.92925 0.21316 0.11825 0.23430 0.51626 0.24048 0.51376 0.26462 0.51326 0.26792 0.50587 0.24623 0.50519 0.26041 0.50853 0.25781 0.50835 0.25826 0.51095 0.27327 0.51051 0.26537 0.51043 0.26492</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.301511 0.000629 -0.359056 -0.512193 -0.003041 -0.455215 -0.009891 -0.657333 0.243267 0.221619 0.218819 0.247902 0.234394 0.233658 0.233396 0.215784 0.224123 0.224648</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">1.04413304e+00 3.96971052e-01 -5.81067543e-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">2.6539 1.0090 -0.1477</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.3340 -46.0715 -46.6365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5490 1.2679 -0.4340</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.3200 2.9425 2.3775 -1.5490 1.2679 -0.4340</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.9438 -4.1407 -0.0210 -14.0901 3.7205 -4.1812 -7.8936 -1.4189 0.8232 0.8913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1930.5650 -286.0518 -92.5771 -38.8412 9.6050 -22.0746 -2.3838 -3.1605 -0.0607 -331.5734 -308.2686 -62.7233 -3.8985 -2.8153 -6.8869</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">-347.3837028</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.069E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.939E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.9552667,2.1876514,1.7676153,-1.151664,0.9426688,-0.3226892</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.044133 0.3969711 -0.0581068</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="-3.3171124"
                        y3="0.08637808"
                        z3="0.13049803">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.001311406 0.000688565 -0.000381077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000218978 -0.000035982 0.000519206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000749243 -0.000430525 -0.000020581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000720390 -0.000198898 -0.000204859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000077906 0.000279110 0.000067393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000203382 0.000152896 -0.000268871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010004 -0.000010800 0.000273806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000125314 -0.000414925 0.000079733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000120389 -0.000047047 -0.000104155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000447 -0.000081987 0.000080012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000094005 -0.000011465 -0.000063159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000054816 -0.000140419 -0.000024913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000168112 0.000033134 0.000069350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000094762 0.000099950 -0.000047478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000039307 -0.000042757 0.000005688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000051222 0.000042245 0.000006170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014074 0.000106129 0.000078503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019331 0.000012774 -0.000064767</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.84269011"
                        y3="0.09179429"
                        z3="0.4673748"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.40455776"
                        y3="1.18257227"
                        z3="-0.38608347"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.02962392"
                        y3="-1.05171498"
                        z3="-0.13696691"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.42125981"
                        y3="-0.78293169"
                        z3="-0.10139434"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.08015557"
                        y3="-0.2596042"
                        z3="-0.0115683"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.63400321"
                        y3="-0.55113717"
                        z3="-0.06133557"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.39139338"
                        y3="1.25686749"
                        z3="0.11215947"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.6366032"
                        y3="0.31230137"
                        z3="1.52332543"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.58668349"
                        y3="2.17505014"
                        z3="0.04347686"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.22450372"
                        y3="1.15511046"
                        z3="-1.46839374"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.25884838"
                        y3="-1.98279231"
                        z3="0.41772265"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.37050173"
                        y3="-1.21508036"
                        z3="-1.17792199"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.53482526"
                        y3="-0.80027058"
                        z3="0.84218199"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.56391514"
                        y3="-0.65986944"
                        z3="-0.92450236"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.48329223"
                        y3="1.42257786"
                        z3="0.14414936"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.94854213"
                        y3="1.67282232"
                        z3="1.0335227"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.978938"
                        y3="1.81292645"
                        z3="-0.7473446"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10O/c1-2-3-4-5-7-6-8-7/h7H,2,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:3.2,4.2/rA:18OCCCC2CC2CHHHHHHHHHH/rB:s1;s1s2;s2;s4;;s5s6;s6;s2;s3;s3;s4;s4;s6;s6;s8;s8;s8;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092588</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-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">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H10O)]</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="-3.31711"
                        y3="0.08638"
                        z3="0.1305"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.84269"
                        y3="0.09179"
                        z3="0.46738"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.40456"
                        y3="1.18257"
                        z3="-0.38608"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.02962"
                        y3="-1.05171"
                        z3="-0.13697"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.42126"
                        y3="-0.78293"
                        z3="-0.10139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.08016"
                        y3="-0.2596"
                        z3="-0.01157"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6340"
                        y3="-0.55114"
                        z3="-0.06134"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.39139"
                        y3="1.25687"
                        z3="0.11216"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.6366"
                        y3="0.3123"
                        z3="1.52333"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.58668"
                        y3="2.17505"
                        z3="0.04348"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.2245"
                        y3="1.15511"
                        z3="-1.46839"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.25885"
                        y3="-1.98279"
                        z3="0.41772"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.3705"
                        y3="-1.21508"
                        z3="-1.17792"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.53483"
                        y3="-0.80027"
                        z3="0.84218"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.56392"
                        y3="-0.65987"
                        z3="-0.9245"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.48329"
                        y3="1.42258"
                        z3="0.14415"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.94854"
                        y3="1.67282"
                        z3="1.03352"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.97894"
                        y3="1.81293"
                        z3="-0.74735"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</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/C7H10O/c1-2-3-4-5-7-6-8-7/h7H,2,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:3.2,4.2/rA:18OCCCC2CC2CHHHHHHHHHH/rB:s1;s1s2;s2;s4;;s5s6;s6;s2;s3;s3;s4;s4;s6;s6;s8;s8;s8;/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-23504.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=000092588-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=3GB</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">000092588</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.001312 0.000294 0.099390 0.040812</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.285650e-05</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">322.8451041324</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">30</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="-3.317112"
                                 y3="0.086378"
                                 z3="0.130498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.84269"
                                 y3="0.091794"
                                 z3="0.467375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.404558"
                                 y3="1.182572"
                                 z3="-0.386083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.029624"
                                 y3="-1.051715"
                                 z3="-0.136967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.42126"
                                 y3="-0.782932"
                                 z3="-0.101394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.080156"
                                 y3="-0.259604"
                                 z3="-0.011568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.634003"
                                 y3="-0.551137"
                                 z3="-0.061336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.391393"
                                 y3="1.256867"
                                 z3="0.112159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.636603"
                                 y3="0.312301"
                                 z3="1.523325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.586683"
                                 y3="2.17505"
                                 z3="0.043477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.224504"
                                 y3="1.15511"
                                 z3="-1.468394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.258848"
                                 y3="-1.982792"
                                 z3="0.417723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.370502"
                                 y3="-1.21508"
                                 z3="-1.177922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.534825"
                                 y3="-0.800271"
                                 z3="0.842182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.563915"
                                 y3="-0.659869"
                                 z3="-0.924502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.483292"
                                 y3="1.422578"
                                 z3="0.144149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.948542"
                                 y3="1.672822"
                                 z3="1.033523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.978938"
                                 y3="1.812926"
                                 z3="-0.747345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O/c1-2-3-4-5-7-6-8-7/h7H,2,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:3.2,4.2/rA:18OCCCC2CC2CHHHHHHHHHH/rB:s1;s1s2;s2;s4;;s5s6;s6;s2;s3;s3;s4;s4;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 1.512427 0.000000 1.516988 1.494618 0.000000 2.568929 1.527717 2.635250 0.000000 3.845114 2.492812 3.453911 1.475999 0.000000 6.408192 4.958556 5.683504 4.187297 2.711396 0.000000 4.995675 3.574953 4.406947 2.711311 1.235346 1.476085 0.000000 6.809877 5.373937 5.817801 4.993697 3.609442 1.553017 2.527330 0.000000 2.194338 1.098237 2.234494 2.232831 2.841487 4.993074 3.735444 5.307008 0.000000 2.214419 2.252370 1.096679 3.587340 4.221181 6.167952 5.025661 6.048568 2.561725 0.000000 2.211885 2.241344 1.097529 2.840865 3.553134 5.680068 4.447378 5.834964 3.163279 1.859356 0.000000 2.932646 2.155747 3.460966 1.107759 2.128828 4.688350 3.263085 5.675694 2.575365 4.380737 3.786338 0.000000 2.682358 2.153575 2.728556 1.107463 2.134497 4.699114 3.273322 5.518195 3.114553 3.803143 2.536039 1.774241 0.000000 6.945623 5.463875 6.380954 4.675056 3.253448 1.108122 2.119325 2.187538 5.333427 6.852979 6.506316 4.955585 5.321195 0.000000 7.001317 5.633267 6.269542 4.677003 3.250989 1.108009 2.116941 2.185934 5.829439 6.841316 6.090629 5.177908 4.972017 1.772493 0.000000 7.914033 6.472520 6.912397 6.049247 4.628679 2.196082 3.472207 1.104865 6.370868 7.110619 6.904083 6.681584 6.555304 2.515531 2.514728 0.000000 6.526153 5.077015 5.559794 4.961749 3.702151 2.200865 2.805837 1.103652 4.807752 5.645453 5.769577 5.607571 5.646646 2.548829 3.107088 1.791387 0.000000 6.587247 5.261743 5.432300 4.964605 3.701006 2.201589 2.805041 1.103661 5.358268 5.633176 5.294189 5.807210 5.317128 3.108763 2.547214 1.791707 1.786629 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H10O</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="3.338547"
                                 y3="0.087799"
                                 z3="-0.147689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.862563"
                                 y3="0.063584"
                                 z3="-0.476811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.407064"
                                 y3="1.166022"
                                 z3="0.372914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.075612"
                                 y3="-1.095399"
                                 z3="0.132601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.380503"
                                 y3="-0.855588"
                                 z3="0.10447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.049729"
                                 y3="-0.385379"
                                 z3="0.02826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.597815"
                                 y3="-0.648019"
                                 z3="0.070627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.39175"
                                 y3="1.124494"
                                 z3="-0.094894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.646592"
                                 y3="0.279092"
                                 z3="-1.531817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.567132"
                                 y3="2.161583"
                                 z3="-0.058295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.233271"
                                 y3="1.135854"
                                 z3="1.456176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.320422"
                                 y3="-2.022175"
                                 z3="-0.422632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.42513"
                                 y3="-1.251104"
                                 z3="1.171864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.49801"
                                 y3="-0.935681"
                                 z3="-0.822707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.520627"
                                 y3="-0.79446"
                                 z3="0.944006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.486885"
                                 y3="1.268405"
                                 z3="-0.121258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.962108"
                                 y3="1.548441"
                                 z3="-1.018866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.98595"
                                 y3="1.689349"
                                 z3="0.762038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O/c1-2-3-4-5-7-6-8-7/h7H,2,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:3.2,4.2/rA:18OCCCC2CC2CHHHHHHHHHH/rB:s1;s1s2;s2;s4;;s5s6;s6;s2;s3;s3;s4;s4;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.2478955 0.7426615 0.6759139</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= 2346 NPrTT= 11826 LenC2= 2224 LenP2D= 7975.</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= 100 RedAO= T EigKep= 1.44D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 98 98 98 98 98 MxSgAt= 18 MxSgA2= 18.</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">-347.247240411031</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.293539858823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046299447793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.364351321075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070811462252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.199429561844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.164921759231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.363953428542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164523866698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383581597558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019628169017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383663117447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081519888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383668430349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005312903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702662950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034232601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702715663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702760687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702777544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702787277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702787660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702787681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.383702787683</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">-347.383702788</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.455392087725e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.454271581730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.385035660371e+02</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=13734216.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49954 IEndB=       49954 NGot=   402653184 MDV=   389849456</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   389849456 LenY=   389839015</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=   5050 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 402652900 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=13728075.</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= 5050 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 3.68D-15 1.75D-09 XBig12= 1.49D+02 6.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 3.68D-15 1.75D-09 XBig12= 9.76D+01 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 3.68D-15 1.75D-09 XBig12= 3.98D-01 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 3.68D-15 1.75D-09 XBig12= 9.23D-05 1.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 3.68D-15 1.75D-09 XBig12= 5.01D-09 1.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.68D-15 1.75D-09 XBig12= 1.77D-13 5.00D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 242 with 57 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 75.90 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">106.017 -2.480 65.597 2.318 2.131 56.094</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">181.657 -12.760 98.475 4.252 6.292 88.600</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">PT284.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T22:30:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-18.77193 -9.96082 -9.94905 -9.92820 -9.92325 -9.90428 -9.90265 -9.89358 -0.95870 -0.72901 -0.70932 -0.64099 -0.60408 -0.57437 -0.54247 -0.46171 -0.43703 -0.41869 -0.40888 -0.40775 -0.37471 -0.35380 -0.34483 -0.32936 -0.32490 -0.31841 -0.27273 -0.22774 -0.22010 -0.21105</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="70">0.00803 0.02215 0.03136 0.05255 0.08842 0.09938 0.10748 0.11224 0.12123 0.14956 0.15768 0.16497 0.16627 0.17851 0.19131 0.19558 0.20391 0.22027 0.22905 0.25983 0.26564 0.27004 0.27681 0.28500 0.28627 0.30578 0.31197 0.33360 0.35258 0.36396 0.39815 0.40141 0.41311 0.41892 0.44153 0.47024 0.49888 0.57235 0.59029 0.59832 0.66560 0.75530 0.79694 0.82493 0.86316 0.88141 0.89588 0.91719 0.95999 0.96480 1.04164 1.06022 1.08347 1.08639 1.09249 1.09901 1.12664 1.23467 1.24978 1.29367 1.33884 1.60886 22.34078 22.45137 22.55905 22.57938 22.62400 22.65429 22.85264 41.48296</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">O C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.301512 0.000633 -0.359061 -0.512186 -0.003025 -0.455217 -0.009908 -0.657319 0.243263 0.221619 0.218820 0.247898 0.234389 0.233659 0.233399 0.215782 0.224120 0.224646</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.301512 0.243896 0.081378 -0.029900 -0.003025 0.011841 -0.009908 0.007229</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">-1.05147741e+00 3.76159144e-01 6.33252197e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.06016568e+02 -2.48007273e+00 6.55968063e+01 2.31834995e+00 2.13125234e+00 5.60936628e+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">-3.1125 -0.0009 -0.0009 -0.0009 4.0615 12.2248 18.5043 53.1298 78.5215</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">14.8499 53.0661 78.4655 150.7917 180.2242 250.6757 315.5813 341.3920 363.1584 416.3259 517.7486 712.2474 748.5648 778.3581 790.4997 867.1317 928.7138 964.0481 1017.3495 1058.5207 1062.6105 1083.9393 1105.1562 1124.9123 1162.2630 1200.9212 1239.9421 1252.7240 1302.7613 1317.1314 1388.0269 1390.3762 1454.0601 1463.7991 1472.6250 1482.9287 1484.7708 2279.7137 2975.7424 2981.6610 2991.0461 3020.4474 3031.2788 3066.0992 3090.5464 3098.6250 3101.2055 3173.5864</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">2.0277 3.9950 3.5996 2.7413 1.9208 1.6775 4.0673 4.7613 2.5393 3.1226 5.1125 4.6614 4.7626 1.1739 3.8259 1.2280 2.4527 2.3099 1.2348 1.6946 1.9681 1.4725 1.2963 1.3601 2.4792 1.3244 1.4478 1.1449 1.5025 1.5358 1.2172 1.9636 1.0888 1.0744 1.0418 1.2040 1.0565 11.6970 1.0588 1.0589 1.0350 1.1006 1.1002 1.0530 1.1003 1.1013 1.0920 1.1189</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0003 0.0066 0.0131 0.0367 0.0368 0.0621 0.2387 0.3269 0.1973 0.3189 0.8075 1.3933 1.5724 0.4190 1.4086 0.5440 1.2464 1.2649 0.7530 1.1187 1.3093 1.0193 0.9328 1.0140 1.9732 1.1254 1.3114 1.0586 1.5024 1.5698 1.3816 2.2365 1.3564 1.3564 1.3311 1.5599 1.3723 35.8167 5.5239 5.5464 5.4556 5.9159 5.9564 5.8323 6.1922 6.2302 6.1877 6.6395</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.7170 0.8064 2.0408 5.9482 6.7246 7.1791 17.1259 3.2046 0.1671 4.5377 1.2577 10.6914 8.9659 6.6367 43.6452 2.6116 12.3009 0.5926 0.3496 1.9867 7.3771 0.6768 5.4523 4.8614 1.4901 6.5884 1.3894 0.3934 7.7213 14.1798 10.9942 8.0275 10.3002 6.5798 12.4120 4.4978 9.2477 0.9577 33.9307 24.3666 34.1878 11.2670 8.5789 26.0359 45.7088 34.9428 21.4353 31.0666</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">-0.01 0.01 -0.04 -0.02 0.06 0.01 0.02 -0.05 0.13 0.00 -0.01 -0.11 0.00 0.00 -0.02 0.00 0.01 0.16 0.00 0.00 0.06 0.00 -0.01 -0.17 -0.05 0.19 0.04 0.01 0.00 0.24 0.06 -0.18 0.13 -0.03 0.06 -0.23 0.04 -0.15 -0.14 -0.10 -0.19 0.33 0.09 0.23 0.30 0.00 -0.01 -0.07 -0.10 -0.24 -0.32 0.11 0.19 -0.35 0.08 -0.14 -0.10 0.04 0.08 0.05 0.28 -0.04 0.05 -0.03 0.13 0.06 -0.03 0.15 0.03 -0.07 -0.07 -0.05 -0.04 0.07 -0.01 -0.24 -0.11 -0.01 -0.04 0.16 0.08 0.37 -0.04 0.09 0.39 -0.07 0.07 -0.05 0.11 0.08 -0.05 0.13 0.07 0.03 -0.09 -0.09 -0.05 -0.16 -0.08 -0.25 -0.24 -0.04 -0.26 -0.02 0.02 -0.33 -0.09 0.02 0.07 -0.05 0.25 0.14 -0.07 -0.09 -0.04 0.02 -0.10 0.00 0.01 -0.12 0.01 0.10 -0.14 -0.01 0.00 0.12 0.01 0.09 -0.04 -0.15 -0.04 0.05 0.39 -0.20 -0.17 0.07 -0.03 -0.18 -0.30 0.15 -0.13 -0.05 -0.02 -0.09 -0.05 0.00 -0.10 -0.09 -0.11 0.23 0.14 0.04 0.22 -0.17 -0.13 0.22 -0.35 -0.09 -0.06 -0.06 0.07 -0.07 0.00 -0.05 0.04 0.00 0.07 0.03 0.10 0.06 -0.02 -0.06 0.12 0.05 -0.07 -0.01 -0.12 -0.08 -0.05 0.05 -0.10 -0.18 -0.11 0.16 0.00 0.03 0.03 0.05 0.02 0.20 0.03 -0.08 0.10 0.14 -0.02 0.07 0.08 0.17 -0.18 0.23 0.11 -0.28 -0.03 0.14 0.00 0.06 0.14 0.18 0.21 0.33 -0.02 -0.15 -0.12 0.51 -0.02 -0.12 -0.01 0.04 -0.06 -0.03 -0.04 0.06 -0.02 -0.01 0.02 0.03 -0.06 0.11 0.03 -0.08 -0.03 0.05 0.05 -0.01 0.06 0.07 -0.15 -0.09 0.02 0.02 -0.13 -0.05 0.08 -0.12 0.00 0.02 0.08 -0.03 0.04 0.11 -0.08 0.19 -0.04 0.03 0.14 -0.05 0.01 0.07 0.20 0.04 0.06 -0.11 -0.06 0.52 -0.54 -0.02 -0.21 0.27 0.11 -0.20 -0.01 -0.01 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.00 -0.01 0.01 -0.05 0.01 0.11 0.16 -0.01 -0.04 -0.10 -0.01 -0.01 0.07 0.04 -0.02 0.00 0.05 0.01 -0.05 0.01 -0.01 0.02 -0.08 -0.04 -0.01 -0.18 0.05 -0.18 0.15 -0.12 -0.13 0.10 0.04 -0.20 -0.12 -0.11 -0.19 0.04 0.07 0.50 -0.35 -0.08 -0.21 0.48 -0.03 -0.20 0.10 0.12 -0.10 0.08 -0.16 -0.01 -0.12 -0.13 0.07 -0.04 -0.01 0.09 0.01 0.34 -0.01 -0.05 -0.07 0.04 -0.04 -0.01 -0.13 0.08 -0.05 0.01 0.00 -0.15 0.01 -0.35 -0.04 0.21 -0.08 -0.33 0.07 -0.27 -0.14 0.22 -0.13 0.05 0.13 -0.19 -0.10 0.14 0.08 0.00 0.14 0.10 0.08 -0.15 0.28 -0.09 0.08 0.02 -0.11 0.08 0.23 0.20 -0.04 0.14 -0.10 0.12 0.10 0.05 -0.03 -0.04 -0.14 -0.03 -0.10 -0.09 -0.10 -0.14 0.04 -0.04 -0.13 -0.11 0.19 -0.08 0.08 -0.02 0.12 -0.12 0.12 -0.19 0.05 -0.15 0.29 0.13 0.00 -0.07 -0.08 -0.15 -0.18 -0.34 -0.01 -0.01 0.13 -0.17 -0.36 0.02 -0.16 -0.08 0.11 0.13 -0.20 0.05 -0.08 0.05 0.08 -0.08 0.02 0.02 0.03 -0.01 0.00 0.08 0.06 0.08 -0.05 -0.01 -0.08 -0.05 -0.02 0.00 0.22 -0.02 0.01 0.02 -0.02 -0.05 -0.24 -0.01 0.01 0.01 -0.01 0.00 0.08 0.02 0.02 -0.20 0.16 0.23 -0.03 -0.21 0.08 -0.41 0.19 -0.45 -0.17 -0.26 -0.04 0.18 0.19 0.10 0.18 -0.01 0.00 -0.14 0.11 0.04 0.08 -0.14 0.00 0.08 -0.09 -0.04 -0.01 -0.08 -0.04 0.19 0.03 0.09 -0.04 -0.07 -0.11 -0.01 0.02 0.13 -0.17 0.05 -0.07 0.00 0.04 0.18 0.07 0.10 -0.09 0.01 -0.20 -0.03 0.21 -0.05 -0.01 -0.31 0.28 0.34 0.00 -0.11 0.02 -0.25 -0.20 -0.39 -0.02 0.18 -0.09 -0.05 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         </module>
      </module>
   </module>
</module>
