<?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-KIMIK2151</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160440</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-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="1.5956" y3="0.0170" z3="0.9411"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2502"
                        y3="1.1954"
                        z3="0.2846"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.7650"
                        y3="-0.0103"
                        z3="-0.2273"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.2696"
                        y3="0.0168"
                        z3="-0.3279"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0237"
                        y3="-1.2966"
                        z3="-0.4286"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0237"
                        y3="1.2417"
                        z3="-0.4516"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3275"
                        y3="-1.2302"
                        z3="0.2791"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0524"
                        y3="0.0661"
                        z3="-0.0694"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.7891"
                        y3="-0.8878"
                        z3="-0.6172"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.7553"
                        y3="0.9340"
                        z3="-0.6354"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.5945"
                        y3="-2.1554"
                        z3="-0.0567"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.1308"
                        y3="-1.4530"
                        z3="-1.5029"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5258"
                        y3="2.1282"
                        z3="-0.1172"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.2465"
                        y3="1.3741"
                        z3="-1.5168"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.9403"
                        y3="-2.0975"
                        z3="0.0131"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1568"
                        y3="-1.2592"
                        z3="1.3626"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.3030"
                        y3="0.1131"
                        z3="-1.1356"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.9872"
                        y3="0.1327"
                        z3="0.4962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</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/C6H10O2/c1-2-6(5-8-6)4-7-3-1/h1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,8,6,4,3,2,1/rA:18OOCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s3;s5;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;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-17266.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=000160440.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000160440</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 16 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 15.9949146 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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 4 6 8 4 5 6 9 10 7 11 12 13 14 8 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4338 1.4369 1.4312 1.4297 1.5082 1.4982 1.4966 1.0825 1.0825 1.5268 1.0962 1.0966 1.0953 1.0963 1.5256 1.0948 1.0972 1.0963 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 1 1 4 4 5 1 1 3 3 9 3 3 3 7 7 11 2 2 2 3 3 13 5 5 5 8 8 15 2 2 2 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">8 5 6 5 6 6 9 10 9 10 10 7 11 12 11 12 12 3 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">112.2725 114.36 114.2981 120.005 120.0464 115.9346 117.4671 117.4671 118.7872 118.8032 114.6335 109.772 111.6786 108.8929 109.7335 109.6108 107.0976 110.3315 107.4015 109.2412 111.5272 110.7173 107.5095 110.5851 110.3841 108.5959 110.5907 108.7815 107.8229 110.3647 109.5849 107.6479 111.5448 109.8437 107.7409</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">8 8 8 6 6 6 5 5 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 5 5 5 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">6 6 6 8 8 8 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">3 13 14 7 17 18 9 10 9 10 7 11 12 7 11 12 7 11 12 2 13 14 2 13 14 2 13 14 8 15 16 8 15 16 8 15 16 2 17 18 2 17 18 2 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-58.0134 -179.7638 63.9188 62.9824 -60.236 -177.1458 4.405 152.0603 -152.1517 -4.4964 89.6391 -32.299 -150.3617 155.8959 33.9578 -84.1049 -46.6203 -168.5583 73.3789 -85.632 33.6438 153.3118 -151.872 -32.5962 87.0718 50.6541 169.9299 -70.4021 48.593 171.2991 -70.697 171.6844 -65.6094 52.3945 -70.9682 51.738 169.7419 -57.636 64.4345 -176.1747 179.7783 -58.1512 61.2396 61.5418 -176.3877 -56.9969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">108</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= 2312 LenP2D= 8753.</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= 2.37D-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 4 out of a maximum of 108</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">0.00674 0.00945 0.01304 0.02156 0.02956 0.03182 0.03616 0.04110 0.04761 0.05015 0.05250 0.05594 0.06237 0.06410 0.07857 0.07929 0.08039 0.09854 0.10990 0.11608 0.11747 0.12668 0.14695 0.15784 0.16001 0.16081 0.17187 0.18854 0.21114 0.23161 0.27034 0.29062 0.29473 0.32078 0.32719 0.33228 0.34034 0.34099 0.34108 0.34121 0.34208 0.34273 0.34346 0.34669 0.35691 0.35821 0.39667 0.40202</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.97523079D-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">0.00223975 0.00000443 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000436 0.00000208 0.00000208</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="100">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="100">2.87126 2.85117 2.77786 2.78688 2.82475 2.88466 2.88248 2.07653 2.07675 2.92797 2.08784 2.09775 2.08272 2.10899 2.91181 2.09234 2.08905 2.10802 2.08323 1.94540 2.01020 2.01210 2.11403 2.08821 1.99086 2.00685 2.00295 2.08142 2.09474 2.01155 1.92299 1.91309 1.89656 1.93724 1.91348 1.87955 1.96446 1.84003 1.91449 1.93462 1.89735 1.91213 1.91987 1.92916 1.91082 1.91512 1.90305 1.88532 1.94143 1.91175 1.83072 1.92117 1.95441 1.90201 -0.95910 -3.07012 1.15571 1.04827 -1.07950 -3.11863 0.01604 2.68076 -2.65611 0.00861 1.53387 -0.60284 -2.65260 2.73613 0.59942 -1.45034 -0.85063 -2.98734 1.24609 -1.50648 0.54947 2.65213 -2.70243 -0.64647 1.45618 0.87717 2.93313 -1.24740 0.91044 3.02798 -1.18044 3.03286 -1.13278 0.94199 -1.17604 0.94151 3.01627 -1.02566 1.09664 -3.06790 3.13161 -1.02928 1.08937 1.06993 -3.09096 -0.97230</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="100">0.00031 0.00053 -0.00061 0.00000 0.00017 -0.00067 -0.00056 -0.00034 -0.00032 -0.00038 -0.00022 0.00003 -0.00014 -0.00022 -0.00024 -0.00018 -0.00002 -0.00032 -0.00021 -0.00005 -0.00015 -0.00021 -0.00018 -0.00022 0.00043 -0.00001 -0.00008 -0.00012 -0.00025 0.00032 -0.00022 0.00012 0.00009 0.00008 0.00001 -0.00008 -0.00013 0.00001 -0.00001 0.00001 0.00020 -0.00010 0.00003 -0.00006 0.00000 0.00009 -0.00003 -0.00003 -0.00012 -0.00002 -0.00007 0.00026 0.00001 -0.00007 0.00005 0.00010 0.00021 0.00012 -0.00011 0.00002 0.00008 0.00005 -0.00008 -0.00011 0.00002 -0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00005 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00008 0.00001 -0.00006 -0.00002 0.00006 -0.00001 -0.00007 0.00002 -0.00005 -0.00011 -0.00003 0.00006 -0.00010 -0.00003 0.00006 -0.00010 -0.00003 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="100">0.00200 0.00262 0.00052 0.00132 0.00005 -0.00029 -0.00043 -0.00041 -0.00041 -0.00059 -0.00023 -0.00014 -0.00022 -0.00034 -0.00077 -0.00009 -0.00040 -0.00058 -0.00015 0.00056 -0.00080 -0.00052 0.00031 -0.00045 0.00050 -0.00081 -0.00077 0.00004 -0.00017 0.00076 0.00024 0.00037 -0.00071 0.00044 -0.00039 0.00002 0.00070 -0.00030 -0.00040 -0.00005 -0.00046 0.00053 0.00003 0.00012 -0.00015 -0.00009 -0.00002 0.00011 -0.00013 -0.00086 0.00008 -0.00006 0.00043 0.00052 0.00281 0.00268 0.00242 -0.00140 -0.00066 -0.00090 -0.00006 0.00160 -0.00104 0.00061 -0.00059 -0.00154 -0.00137 -0.00011 -0.00107 -0.00089 0.00058 -0.00037 -0.00019 -0.00116 -0.00113 -0.00080 -0.00157 -0.00153 -0.00121 -0.00246 -0.00243 -0.00210 0.00104 0.00102 0.00114 0.00196 0.00194 0.00206 0.00201 0.00199 0.00210 -0.00050 -0.00171 -0.00080 -0.00061 -0.00182 -0.00090 -0.00068 -0.00189 -0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="100">0.00055 0.00051 -0.00162 -0.00040 0.00055 -0.00185 -0.00128 -0.00070 -0.00062 -0.00094 -0.00053 0.00034 -0.00026 -0.00031 -0.00045 -0.00042 0.00026 -0.00054 -0.00053 -0.00092 -0.00102 -0.00167 -0.00070 -0.00060 0.00220 0.00008 -0.00010 -0.00087 -0.00172 0.00190 -0.00137 0.00043 0.00143 0.00028 -0.00004 -0.00067 -0.00029 -0.00062 0.00036 -0.00096 0.00251 -0.00115 0.00010 -0.00017 -0.00020 0.00106 0.00004 -0.00084 -0.00024 0.00045 -0.00211 0.00248 -0.00035 -0.00045 0.00042 0.00216 0.00367 0.00145 -0.00183 -0.00040 0.00146 0.00034 -0.00132 -0.00244 -0.00010 0.00016 -0.00009 -0.00078 -0.00052 -0.00077 0.00119 0.00146 0.00120 0.00039 -0.00122 -0.00162 0.00129 -0.00032 -0.00072 -0.00061 -0.00223 -0.00263 -0.00050 0.00078 -0.00049 -0.00071 0.00058 -0.00069 -0.00139 -0.00011 -0.00138 -0.00189 0.00021 0.00113 -0.00243 -0.00033 0.00059 -0.00205 0.00005 0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="100">0.00256 0.00314 -0.00111 0.00092 0.00059 -0.00214 -0.00171 -0.00111 -0.00102 -0.00153 -0.00077 0.00020 -0.00048 -0.00066 -0.00122 -0.00052 -0.00014 -0.00112 -0.00068 -0.00037 -0.00183 -0.00219 -0.00039 -0.00106 0.00269 -0.00073 -0.00087 -0.00083 -0.00190 0.00265 -0.00114 0.00080 0.00072 0.00073 -0.00043 -0.00066 0.00040 -0.00092 -0.00004 -0.00101 0.00206 -0.00062 0.00013 -0.00005 -0.00035 0.00097 0.00002 -0.00073 -0.00038 -0.00041 -0.00202 0.00243 0.00008 0.00007 0.00323 0.00484 0.00609 0.00005 -0.00248 -0.00130 0.00140 0.00193 -0.00236 -0.00183 -0.00069 -0.00138 -0.00146 -0.00090 -0.00159 -0.00167 0.00178 0.00109 0.00101 -0.00077 -0.00235 -0.00242 -0.00028 -0.00185 -0.00193 -0.00308 -0.00466 -0.00473 0.00053 0.00180 0.00064 0.00125 0.00252 0.00136 0.00062 0.00188 0.00073 -0.00239 -0.00151 0.00034 -0.00304 -0.00215 -0.00031 -0.00273 -0.00184 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="100">2.87382 2.85431 2.77676 2.78780 2.82535 2.88252 2.88078 2.07542 2.07573 2.92644 2.08708 2.09796 2.08224 2.10833 2.91058 2.09182 2.08891 2.10690 2.08254 1.94503 2.00838 2.00991 2.11364 2.08716 1.99355 2.00612 2.00208 2.08059 2.09285 2.01420 1.92185 1.91389 1.89728 1.93796 1.91305 1.87889 1.96486 1.83911 1.91445 1.93361 1.89941 1.91151 1.91999 1.92910 1.91047 1.91609 1.90307 1.88458 1.94105 1.91134 1.82869 1.92360 1.95449 1.90208 -0.95587 -3.06528 1.16181 1.04832 -1.08199 -3.11993 0.01744 2.68269 -2.65847 0.00678 1.53318 -0.60422 -2.65406 2.73523 0.59783 -1.45201 -0.84885 -2.98625 1.24710 -1.50725 0.54713 2.64971 -2.70271 -0.64833 1.45426 0.87409 2.92847 -1.25213 0.91097 3.02978 -1.17979 3.03412 -1.13026 0.94335 -1.17542 0.94339 3.01700 -1.02805 1.09513 -3.06756 3.12857 -1.03144 1.08906 1.06720 -3.09280 -0.97231</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">0.000672 0.000180 0.009741 0.002240</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">-8.834153e-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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 4 6 8 4 5 6 9 10 7 11 12 13 14 8 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.5194 1.5088 1.47 1.4748 1.4948 1.5265 1.5253 1.0989 1.099 1.5494 1.1048 1.1101 1.1021 1.116 1.5409 1.1072 1.1055 1.1155 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0007|-DE/DX =   -0.0006|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 1 1 4 4 5 1 1 3 3 9 3 3 3 7 7 11 2 2 2 3 3 13 5 5 5 8 8 15 2 2 2 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">8 5 6 5 6 6 9 10 9 10 10 7 11 12 11 12 12 3 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">111.4635 115.1761 115.2847 121.1251 119.6458 114.0679 114.984 114.7608 119.2564 120.02 115.2532 110.1793 109.6121 108.665 110.9955 109.634 107.6904 112.5553 105.4261 109.6921 110.8454 108.7103 109.5571 110.0003 110.5326 109.4819 109.7281 109.0367 108.0207 111.2356 109.5351 104.8923 110.0752 111.9793 108.9769</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">8 8 8 6 6 6 5 5 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 5 5 5 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">6 6 6 8 8 8 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">3 13 14 7 17 18 9 10 9 10 7 11 12 7 11 12 7 11 12 2 13 14 2 13 14 2 13 14 8 15 16 8 15 16 8 15 16 2 17 18 2 17 18 2 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-54.9525 -175.9051 66.2174 60.0616 -61.851 -178.6845 0.9191 153.596 -152.1838 0.4931 87.8844 -34.5402 -151.9828 156.7687 34.3442 -83.0985 -48.7374 -171.1619 71.3954 -86.3151 31.4825 151.9559 -154.8378 -37.0401 83.4332 50.2582 168.0559 -71.4707 52.1643 173.4906 -67.6341 173.7702 -64.9035 53.9718 -67.3818 53.9445 172.8198 -58.7658 62.8326 -175.7775 179.4279 -58.9737 62.4163 61.3027 -177.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="1.5956" y3="0.0170" z3="0.9411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.2502"
                                 y3="1.1954"
                                 z3="0.2846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.7650"
                                 y3="-0.0103"
                                 z3="-0.2273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.2696"
                                 y3="0.0168"
                                 z3="-0.3279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0237"
                                 y3="-1.2966"
                                 z3="-0.4286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.0237"
                                 y3="1.2417"
                                 z3="-0.4516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3275"
                                 y3="-1.2302"
                                 z3="0.2791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0524"
                                 y3="0.0661"
                                 z3="-0.0694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.7891"
                                 y3="-0.8878"
                                 z3="-0.6172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.7553"
                                 y3="0.9340"
                                 z3="-0.6354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.5945"
                                 y3="-2.1554"
                                 z3="-0.0567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.1308"
                                 y3="-1.4530"
                                 z3="-1.5029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.5258"
                                 y3="2.1282"
                                 z3="-0.1172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.2465"
                                 y3="1.3741"
                                 z3="-1.5168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.9403"
                                 y3="-2.0975"
                                 z3="0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.1568"
                                 y3="-1.2592"
                                 z3="1.3626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.3030"
                                 y3="0.1131"
                                 z3="-1.1356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.9872"
                                 y3="0.1327"
                                 z3="0.4962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O2/c1-2-6(5-8-6)4-7-3-1/h1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,8,6,4,3,2,1/rA:18OOCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s3;s5;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8125733 1.8459290 1.4746933</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="69">0.04467 0.05837 0.08264 0.09580 0.10611 0.11355 0.12755 0.13492 0.13960 0.15504 0.16284 0.16843 0.18430 0.19646 0.20340 0.21374 0.21938 0.23820 0.26805 0.26955 0.28803 0.30929 0.31570 0.33223 0.34916 0.35413 0.36261 0.38617 0.41430 0.42184 0.44475 0.45754 0.46316 0.47252 0.50484 0.54308 0.61957 0.62217 0.73482 0.79144 0.83420 0.85907 0.89887 0.90978 0.92533 0.95731 0.97396 1.00453 1.03624 1.08110 1.11725 1.11848 1.13079 1.15725 1.17309 1.20352 1.22828 1.30863 1.45609 1.65174 1.77019 22.38293 22.52460 22.57747 22.60615 22.65514 22.67996 41.51866 41.55241</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|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-18.76903 -18.75659 -9.95597 -9.94460 -9.94168 -9.93694 -9.90052 -9.89332 -1.00828 -0.95303 -0.73016 -0.69369 -0.60275 -0.59994 -0.56165 -0.49949 -0.45666 -0.44881 -0.43054 -0.42262 -0.39317 -0.37441 -0.36751 -0.34792 -0.33745 -0.31070 -0.30562 -0.26788 -0.24207 -0.22331 -0.19681 0.04467 0.05837 0.08264 0.09580 0.10611 0.11355 0.12755 0.13492 0.13960 0.15504 0.16284 0.16843 0.18430 0.19646 0.20340 0.21374 0.21938 0.23820 0.26805 0.26955 0.28803 0.30929 0.31570 0.33223 0.34916 0.35413 0.36261 0.38617 0.41430 0.42184 0.44475 0.45754 0.46316 0.47252 0.50484 0.54308 0.61957 0.62217 0.73482 0.79144 0.83420 0.85907 0.89887 0.90978 0.92533 0.95731 0.97396 1.00453 1.03624 1.08110 1.11725 1.11848 1.13079 1.15725 1.17309 1.20352 1.22828 1.30863 1.45609 1.65174 1.77019 22.38293 22.52460 22.57747 22.60615 22.65514 22.67996 41.51866 41.55241</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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">1.13259 0.85903 0.96918 0.95163 1.00678 1.37263 0.99176 0.23830 0.46489 0.26980 1.13230 0.85946 0.94326 0.88264 1.03920 1.16278 1.24564 0.20107 0.34643 0.39775 1.17431 0.81396 0.77030 0.35740 0.86757 0.93680 0.77843 -0.09658 -0.05084 0.00761 1.17427 0.81423 0.75867 0.62044 0.89481 0.99090 0.75905 0.11485 0.23701 0.09766 1.17421 0.81417 0.72642 0.62169 0.89414 0.88894 0.92020 0.12609 0.15300 0.20233 1.17431 0.81409 0.74478 0.62853 0.79521 0.93604 0.90699 0.09480 0.14864 0.18287 1.17423 0.81425 0.72704 0.59690 0.87453 0.89327 0.92262 0.10080 0.11805 0.18589 1.17434 0.81421 0.74599 0.59118 0.88137 0.78825 0.94799 0.13252 0.05022 0.18952 0.52046 0.26291 0.52050 0.26621 0.51491 0.24632 0.51593 0.27711 0.51618 0.24251 0.51885 0.29663 0.51700 0.27599 0.51399 0.24816 0.52119 0.29805 0.52070 0.24786</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0196 -1.5571 -3.1031</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4719</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-45.5289 -47.8735 -50.5876</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6082 -2.9762 -1.8375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4678 0.1232 -2.5910 3.6082 -2.9762 -1.8375</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.9069 2.0108 3.2200 9.7463 -2.9414 -5.1127 -4.0229 0.9901 -0.4570 1.4142</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-639.6984 -318.8283 -133.8075 -2.6050 -13.7701 4.6573 1.2977 3.4186 1.6561 -168.8977 -142.3761 -78.1380 -0.0552 3.0818 -2.0647</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="1.6767"
                                 y3="-0.00007"
                                 z3="1.021573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.299868"
                                 y3="1.245292"
                                 z3="0.261808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.796082"
                                 y3="-0.014003"
                                 z3="-0.216535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.283584"
                                 y3="0.021877"
                                 z3="-0.35959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.012633"
                                 y3="-1.304625"
                                 z3="-0.441687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.015485"
                                 y3="1.255668"
                                 z3="-0.453106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.344445"
                                 y3="-1.242992"
                                 z3="0.303452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.094515"
                                 y3="0.049084"
                                 z3="-0.073625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.817767"
                                 y3="-0.894558"
                                 z3="-0.64643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.787825"
                                 y3="0.961319"
                                 z3="-0.62591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.61284"
                                 y3="-2.16713"
                                 z3="-0.100357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.164964"
                                 y3="-1.427046"
                                 z3="-1.530612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.522465"
                                 y3="2.140842"
                                 z3="-0.07659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.195909"
                                 y3="1.366265"
                                 z3="-1.548887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.966461"
                                 y3="-2.123485"
                                 z3="0.05095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.166693"
                                 y3="-1.251398"
                                 z3="1.394514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.32946"
                                 y3="0.05108"
                                 z3="-1.164119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.031897"
                                 y3="0.16298"
                                 z3="0.495252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O2/c1-2-6(5-8-6)4-7-3-1/h1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,8,6,4,3,2,1/rA:18OOCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s3;s5;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.314834 0.000000 1.519406 2.491514 0.000000 1.508775 3.837188 1.494796 0.000000 2.571403 2.952904 1.526497 2.631267 0.000000 2.571973 1.469983 1.525343 2.610883 2.560473 0.000000 3.344827 2.489032 2.522431 3.898989 1.549416 2.929474 0.000000 3.927332 1.474752 2.894816 4.387513 2.531417 2.433560 1.540862 0.000000 2.210063 4.728506 2.246641 1.098854 2.842332 3.562045 4.283420 5.034787 0.000000 2.207503 4.192603 2.255190 1.098971 3.587497 2.824014 4.774763 4.997444 1.856232 0.000000 2.662081 3.928643 2.164031 2.765924 1.104839 3.497824 2.201830 3.498870 2.603716 3.846292 0.000000 3.455667 3.412062 2.155713 3.076696 1.110084 2.894878 2.188343 2.832833 3.156264 3.904067 1.788389 0.000000 2.668656 2.058500 2.176651 2.769773 3.502066 1.102129 3.883313 3.350231 3.847958 2.612448 4.308985 3.913638 0.000000 3.461328 2.124141 2.159709 3.060995 2.898799 1.116028 3.399782 2.741545 3.874014 3.149371 3.903484 2.793542 1.812094 0.000000 4.327080 3.440562 3.486131 4.778494 2.197734 3.934343 1.107217 2.179903 4.988530 5.707661 2.584104 2.496349 4.939181 4.227610 0.000000 3.128864 2.744852 2.824732 4.074619 2.182951 3.320295 1.105478 2.169687 4.490958 4.961496 2.497987 3.096882 4.065057 4.056869 1.790343 0.000000 4.563900 2.125905 3.266675 4.682766 2.800936 2.703896 2.190580 1.115518 5.258914 5.225401 3.835254 2.646548 3.699095 2.535705 2.517319 3.097592 0.000000 4.740725 2.055679 3.897613 5.385629 3.507261 3.345458 2.204776 1.102396 6.053130 5.980260 4.366723 3.853779 4.107606 3.697191 2.561344 2.507613 1.805395 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6404018 1.7540875 1.4155949</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= 100 100 100 100 100 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="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= 2311 LenP2D= 8707.</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= 2.51D-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= 100 100 100 100 100 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">-384.391873814336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.426316892272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034443077936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.510557678194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084240785922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.516691171955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006133493761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520830978701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004139806746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520933006717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102028016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520940795211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007788494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520941597182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000801971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520804764914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000136832268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520805021539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520805008782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520805057257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520805058442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520805058530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520805058544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.520805058545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-384.520805059</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">3.833909266401e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.708276409533e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.356114480856e+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=13748889.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       50386 IEndB=       50386 NGot=  2818572288 MDV=  2805768128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2805768128 LenY=  2805757687</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">7.71689368e-03 -6.12629155e-01 -1.22084832e+00</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 8 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">0.013968359 0.001909988 0.064114493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009670630 0.024115643 0.019496043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006539338 -0.003900916 -0.023610301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001670333 0.000923997 -0.028872631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005430330 -0.007231110 -0.007590331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004490122 0.005730856 -0.007852116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002678201 -0.004238734 0.002234811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009783459 -0.013342908 0.002943687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005010276 -0.009946543 -0.000591223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005892111 0.010338792 0.000055124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005922776 -0.001880608 0.001635410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001675719 -0.001636709 -0.008523978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002134298 0.002550165 0.004389580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001073854 -0.000336181 -0.013350790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005154095 -0.005735840 -0.001383448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000885808 0.000387264 0.005988688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002039672 -0.002022264 -0.012668737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003895178 0.004315108 0.003585717</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064114493</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012392316</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">-384.532029052758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532126947600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097894841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532110219662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016727938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532155566700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045347038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532156220791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000654092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532056813553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000099407239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532056990634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532056965262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532057009241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532057011662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532057011743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532057011767</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">-384.532057011767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-384.532057012</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.827203809687e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.690107020723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.270268538441e+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=13747551.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       50386 IEndB=       50386 NGot=  2818572288 MDV=  2805768128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2805768128 LenY=  2805757687</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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="100">-18.769208 -18.760467 -9.962733 -9.949911 -9.947685 -9.942407 -9.909736 -9.901263 -0.961263 -0.930006 -0.724716 -0.687510 -0.605115 -0.597010 -0.554780 -0.494860 -0.449746 -0.438537 -0.425385 -0.412818 -0.385889 -0.370466 -0.361496 -0.338470 -0.328300 -0.310791 -0.304738 -0.274709 -0.250158 -0.219280 -0.198287 0.029885 0.033869 0.060496 0.088302 0.099628 0.107084 0.119478 0.124722 0.133910 0.144619 0.152415 0.158499 0.175152 0.184773 0.196816 0.203983 0.216096 0.232627 0.253765 0.265851 0.283562 0.292510 0.314566 0.324063 0.334911 0.343897 0.358518 0.371050 0.400393 0.419722 0.431347 0.447481 0.456504 0.460080 0.510416 0.544993 0.619304 0.624536 0.738425 0.779476 0.817982 0.846438 0.889632 0.897445 0.913906 0.951441 0.972681 0.998688 1.030534 1.075475 1.107148 1.109758 1.121305 1.148859 1.163246 1.192662 1.214665 1.302858 1.437476 1.635214 1.727714 22.372097 22.514272 22.574669 22.595382 22.645701 22.662254 41.506898 41.529973</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="100">29.118051 29.118099 15.957382 15.956907 15.957766 15.959400 15.956912 15.957519 2.270285 2.468017 1.530939 1.664833 1.794786 1.549955 1.538680 1.447228 1.210469 1.261831 1.245093 1.281048 1.162069 1.327758 1.365606 1.516504 1.663384 1.268215 1.482942 1.828825 1.965437 2.248612 2.285639 1.972399 2.120260 1.952137 1.261862 1.227331 1.145534 1.171862 1.390553 1.247820 1.628141 1.062634 1.387257 1.391145 1.292509 1.548311 1.236477 1.256687 1.225043 1.716773 1.356386 1.360403 1.735285 1.670278 1.848541 1.936230 2.185973 1.437083 2.121882 2.269667 1.932492 2.215355 2.145808 2.423770 1.954662 1.666315 1.799293 2.054191 1.965570 2.379255 2.663533 2.775196 2.895539 2.970027 2.913364 2.751114 2.927726 3.073463 2.997724 2.793774 2.729126 2.681753 2.623568 2.698923 2.727662 2.762745 2.669430 2.630779 2.830752 2.936247 5.057182 5.257340 57.417739 57.407615 57.399603 57.394656 57.382221 57.379749 105.848336 105.845233</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.827203809687D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT269.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 17:10:23 2017</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 O 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">-0.256564 -0.210519 0.441031 -0.461898 -0.521187 -0.426256 -0.407577 -0.315582 0.216637 0.213291 0.238769 0.206965 0.241312 0.184520 0.207005 0.237858 0.180757 0.231438</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="26">-9.94241 -9.90974 -9.90126 -0.96126 -0.93001 -0.72472 -0.68751 -0.60512 -0.59701 -0.55478 -0.49486 -0.44975 -0.43854 -0.42538 -0.41282 -0.38589 -0.37047 -0.36150 -0.33847 -0.32830 -0.31079 -0.30474 -0.27471 -0.25016 -0.21928 -0.19829</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="69">0.02989 0.03387 0.06050 0.08830 0.09963 0.10708 0.11948 0.12472 0.13391 0.14462 0.15241 0.15850 0.17515 0.18477 0.19682 0.20398 0.21610 0.23263 0.25377 0.26585 0.28356 0.29251 0.31457 0.32406 0.33491 0.34390 0.35852 0.37105 0.40039 0.41972 0.43135 0.44748 0.45650 0.46008 0.51042 0.54499 0.61930 0.62454 0.73843 0.77948 0.81798 0.84644 0.88963 0.89745 0.91391 0.95144 0.97268 0.99869 1.03053 1.07548 1.10715 1.10976 1.12131 1.14886 1.16325 1.19266 1.21467 1.30286 1.43748 1.63521 1.72771 22.37210 22.51427 22.57467 22.59538 22.64570 22.66225 41.50690 41.52997</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|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-18.76921 -18.76047 -9.96273 -9.94991 -9.94768 -9.94241 -9.90974 -9.90126 -0.96126 -0.93001 -0.72472 -0.68751 -0.60512 -0.59701 -0.55478 -0.49486 -0.44975 -0.43854 -0.42538 -0.41282 -0.38589 -0.37047 -0.36150 -0.33847 -0.32830 -0.31079 -0.30474 -0.27471 -0.25016 -0.21928 -0.19829 0.02989 0.03387 0.06050 0.08830 0.09963 0.10708 0.11948 0.12472 0.13391 0.14462 0.15241 0.15850 0.17515 0.18477 0.19682 0.20398 0.21610 0.23263 0.25377 0.26585 0.28356 0.29251 0.31457 0.32406 0.33491 0.34390 0.35852 0.37105 0.40039 0.41972 0.43135 0.44748 0.45650 0.46008 0.51042 0.54499 0.61930 0.62454 0.73843 0.77948 0.81798 0.84644 0.88963 0.89745 0.91391 0.95144 0.97268 0.99869 1.03053 1.07548 1.10715 1.10976 1.12131 1.14886 1.16325 1.19266 1.21467 1.30286 1.43748 1.63521 1.72771 22.37210 22.51427 22.57467 22.59538 22.64570 22.66225 41.50690 41.52997</array>
                        <matrix cols="100"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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">1.13275 0.85891 0.97858 0.96899 1.00555 1.36730 0.92846 0.27954 0.48634 0.28676 1.13243 0.85934 0.95108 0.90098 1.01966 1.13186 1.24934 0.21926 0.35277 0.41436 1.17444 0.81397 0.76624 0.40368 0.86957 0.92100 0.74271 -0.11649 -0.05436 0.03252 1.17438 0.81422 0.75815 0.64779 0.90191 0.97855 0.72389 0.10417 0.24676 0.10367 1.17427 0.81420 0.72486 0.64300 0.88423 0.87995 0.90825 0.12583 0.15846 0.18730 1.17439 0.81411 0.74229 0.65204 0.77355 0.92478 0.90028 0.09056 0.15175 0.18160 1.17428 0.81427 0.72595 0.61267 0.86466 0.88456 0.91721 0.09891 0.11511 0.18666 1.17443 0.81421 0.74510 0.61289 0.86969 0.77066 0.93851 0.13730 0.05611 0.18391 0.51329 0.26998 0.51305 0.27084 0.51128 0.25295 0.50980 0.28927 0.51266 0.24734 0.50996 0.31043 0.51149 0.28681 0.51008 0.25187 0.51317 0.31075 0.51666 0.25447</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 O 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">-0.293189 -0.231080 0.446720 -0.453495 -0.500360 -0.405342 -0.394270 -0.302818 0.216730 0.216112 0.235769 0.200926 0.239999 0.179611 0.201692 0.238042 0.176075 0.228875</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">-9.99275492e-03 -6.52360012e-01 -1.29127103e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0254 -1.6581 -3.2821</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6772</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-45.7821 -48.2747 -50.6766</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0329 -3.6699 -1.5511</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4623 -0.0302 -2.4321 4.0329 -3.6699 -1.5511</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.1181 1.3546 2.1451 10.2206 -3.4451 -6.3224 -4.8089 0.9535 -0.4621 1.3384</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-665.0197 -328.4494 -141.3137 -1.0630 -19.7760 6.4323 2.7567 0.9297 2.1753 -175.0675 -149.8903 -81.1747 0.9285 1.6573 -1.8066</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">-384.532057</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.866E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.774E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8306727,-0.0224684,-1.8082043,2.9983713,-2.7284816,-1.1531968</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H10O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0099928 -0.65236 -1.291271</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.67669967"
                        y3="-0.0000696"
                        z3="1.02157317">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000079754 0.000034602 0.000784671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000434487 0.000112707 -0.000216954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.001521469 -0.000074278 -0.000722396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.001104311 -0.000083216 -0.000703831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000514987 0.000191349 0.000586208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000050605 -0.000417965 0.000225997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000025893 0.000341364 -0.000255371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000070171 -0.000514391 -0.000392207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000337368 0.000152571 0.000165494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000377211 -0.000145168 0.000139865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000158431 0.000122687 -0.000132656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000034797 -0.000109631 -0.000011371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000042910 -0.000123421 -0.000051971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016712 0.000200316 0.000231050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000146490 0.000091915 0.000126205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005347 -0.000033930 -0.000018915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019243 0.000174401 0.000325293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000212873 0.000080088 -0.000079112</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.29986789"
                        y3="1.24529183"
                        z3="0.26180846"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.79608247"
                        y3="-0.01400284"
                        z3="-0.21653545"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.28358433"
                        y3="0.02187652"
                        z3="-0.3595899"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.01263284"
                        y3="-1.3046251"
                        z3="-0.44168675"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.01548535"
                        y3="1.25566801"
                        z3="-0.45310648"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.34444509"
                        y3="-1.2429924"
                        z3="0.30345192"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.09451541"
                        y3="0.04908435"
                        z3="-0.07362524"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.81776678"
                        y3="-0.89455809"
                        z3="-0.6464305"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.78782536"
                        y3="0.96131914"
                        z3="-0.62590962"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.61284007"
                        y3="-2.16712971"
                        z3="-0.10035668"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.1649637"
                        y3="-1.42704619"
                        z3="-1.53061233"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.52246496"
                        y3="2.14084206"
                        z3="-0.07659038"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.19590854"
                        y3="1.3662649"
                        z3="-1.54888651"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.96646091"
                        y3="-2.12348515"
                        z3="0.05094983"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.16669283"
                        y3="-1.25139758"
                        z3="1.39451367"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.32946021"
                        y3="0.05107976"
                        z3="-1.16411908"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.03189656"
                        y3="0.16298011"
                        z3="0.49525188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10O2/c1-2-6(5-8-6)4-7-3-1/h1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,8,6,4,3,2,1/rA:18OOCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s3;s5;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;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-KIMIK2153</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160440</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-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(C6H10O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6767"
                        y3="-0.00007"
                        z3="1.02157"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.29987"
                        y3="1.24529"
                        z3="0.26181"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.79608"
                        y3="-0.0140"
                        z3="-0.21654"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.28358"
                        y3="0.02188"
                        z3="-0.35959"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.01263"
                        y3="-1.30463"
                        z3="-0.44169"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.01549"
                        y3="1.25567"
                        z3="-0.45311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.34445"
                        y3="-1.24299"
                        z3="0.30345"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.09451"
                        y3="0.04908"
                        z3="-0.07363"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.81777"
                        y3="-0.89456"
                        z3="-0.64643"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.78783"
                        y3="0.96132"
                        z3="-0.62591"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.61284"
                        y3="-2.16713"
                        z3="-0.10036"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.16496"
                        y3="-1.42705"
                        z3="-1.53061"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.52247"
                        y3="2.14084"
                        z3="-0.07659"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.19591"
                        y3="1.36627"
                        z3="-1.54889"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.96646"
                        y3="-2.12349"
                        z3="0.05095"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.16669"
                        y3="-1.2514"
                        z3="1.39451"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.32946"
                        y3="0.05108"
                        z3="-1.16412"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.0319"
                        y3="0.16298"
                        z3="0.49525"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</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/C6H10O2/c1-2-6(5-8-6)4-7-3-1/h1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,8,6,4,3,2,1/rA:18OOCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s3;s5;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;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-17034.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=000160440-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000160440</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 16 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 15.9949146 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">0.001554 0.000381 0.017102 0.004687</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.185418e-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">395.8277507569</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">31</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="1.6767"
                                 y3="-0.00007"
                                 z3="1.021573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.299868"
                                 y3="1.245292"
                                 z3="0.261808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.796082"
                                 y3="-0.014003"
                                 z3="-0.216535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.283584"
                                 y3="0.021877"
                                 z3="-0.35959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.012633"
                                 y3="-1.304625"
                                 z3="-0.441687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.015485"
                                 y3="1.255668"
                                 z3="-0.453106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.344445"
                                 y3="-1.242992"
                                 z3="0.303452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.094515"
                                 y3="0.049084"
                                 z3="-0.073625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.817767"
                                 y3="-0.894558"
                                 z3="-0.64643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.787825"
                                 y3="0.961319"
                                 z3="-0.62591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.61284"
                                 y3="-2.16713"
                                 z3="-0.100357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.164964"
                                 y3="-1.427046"
                                 z3="-1.530612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.522465"
                                 y3="2.140842"
                                 z3="-0.07659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.195909"
                                 y3="1.366265"
                                 z3="-1.548887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.966461"
                                 y3="-2.123485"
                                 z3="0.05095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.166693"
                                 y3="-1.251398"
                                 z3="1.394514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.32946"
                                 y3="0.05108"
                                 z3="-1.164119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.031897"
                                 y3="0.16298"
                                 z3="0.495252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O2/c1-2-6(5-8-6)4-7-3-1/h1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,8,6,4,3,2,1/rA:18OOCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s3;s5;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.314834 0.000000 1.519406 2.491514 0.000000 1.508775 3.837188 1.494796 0.000000 2.571403 2.952904 1.526496 2.631267 0.000000 2.571973 1.469983 1.525343 2.610882 2.560473 0.000000 3.344827 2.489032 2.522431 3.898989 1.549416 2.929474 0.000000 3.927332 1.474752 2.894815 4.387513 2.531417 2.433560 1.540861 0.000000 2.210063 4.728506 2.246641 1.098855 2.842332 3.562045 4.283420 5.034787 0.000000 2.207503 4.192603 2.255190 1.098971 3.587496 2.824013 4.774762 4.997443 1.856232 0.000000 2.662081 3.928643 2.164031 2.765925 1.104839 3.497824 2.201830 3.498870 2.603716 3.846292 0.000000 3.455667 3.412062 2.155713 3.076696 1.110083 2.894878 2.188342 2.832832 3.156264 3.904067 1.788388 0.000000 2.668656 2.058500 2.176651 2.769773 3.502066 1.102129 3.883313 3.350231 3.847958 2.612448 4.308985 3.913638 0.000000 3.461329 2.124141 2.159710 3.060995 2.898799 1.116029 3.399782 2.741545 3.874015 3.149371 3.903485 2.793542 1.812095 0.000000 4.327080 3.440562 3.486131 4.778494 2.197734 3.934343 1.107217 2.179902 4.988531 5.707661 2.584104 2.496349 4.939180 4.227610 0.000000 3.128864 2.744853 2.824732 4.074619 2.182951 3.320295 1.105479 2.169686 4.490959 4.961496 2.497988 3.096882 4.065058 4.056870 1.790343 0.000000 4.563900 2.125904 3.266675 4.682766 2.800936 2.703896 2.190580 1.115518 5.258914 5.225400 3.835254 2.646548 3.699095 2.535705 2.517319 3.097592 0.000000 4.740726 2.055680 3.897613 5.385629 3.507261 3.345458 2.204776 1.102397 6.053131 5.980260 4.366723 3.853779 4.107606 3.697192 2.561343 2.507613 1.805395 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H10O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.695738"
                                 y3="0.055044"
                                 z3="1.037625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.258054"
                                 y3="-1.266811"
                                 z3="0.319336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.816698"
                                 y3="0.010847"
                                 z3="-0.200894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.304789"
                                 y3="-0.004478"
                                 z3="-0.341475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.011594"
                                 y3="1.279245"
                                 z3="-0.471382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.027291"
                                 y3="-1.280004"
                                 z3="-0.3938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.345245"
                                 y3="1.220288"
                                 z3="0.274409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.072589"
                                 y3="-0.096779"
                                 z3="-0.058093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.823608"
                                 y3="0.910459"
                                 z3="-0.659594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.825389"
                                 y3="-0.943825"
                                 z3="-0.574585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.596494"
                                 y3="2.163253"
                                 z3="-0.159786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.166588"
                                 y3="1.36069"
                                 z3="-1.564041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.57979"
                                 y3="-2.142208"
                                 z3="0.013676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.149722"
                                 y3="-1.431689"
                                 z3="-1.485211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.981887"
                                 y3="2.080682"
                                 z3="-0.00903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.169149"
                                 y3="1.269649"
                                 z3="1.364655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.30598"
                                 y3="-0.140696"
                                 z3="-1.148038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.00866"
                                 y3="-0.206891"
                                 z3="0.513682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O2/c1-2-6(5-8-6)4-7-3-1/h1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,8,6,4,3,2,1/rA:18OOCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s3;s5;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6404023 1.7540878 1.4155951</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= 2311 LenP2D= 8707.</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= 2.51D-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= 100 100 100 100 100 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">-384.412919312989</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.437649843649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024730530660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.513913757690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076263914041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.522211305701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008297548012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.531841863199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009630557498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532153658724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000311795525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532164693084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011034360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532166835633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002142549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532059824887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000107010746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532059987808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532059996441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532060046135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532060052165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532060052306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532060052340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.532060052333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-384.532060052</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">3.827203732668e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.690107028302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.270268442262e+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=13747719.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       50554 IEndB=       50554 NGot=  2818572288 MDV=  2805767960</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2805767960 LenY=  2805757519</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= 2818572004 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=13744820.</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= 3.75D-15 1.75D-09 XBig12= 7.05D+01 2.66D+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= 3.75D-15 1.75D-09 XBig12= 2.28D+01 1.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 3.75D-15 1.75D-09 XBig12= 7.62D-02 3.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 3.75D-15 1.75D-09 XBig12= 1.72D-05 5.19D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 3.75D-15 1.75D-09 XBig12= 6.49D-10 3.14D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.75D-15 1.75D-09 XBig12= 4.86D-14 2.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.44D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 245 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 66.47 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">80.595 2.900 62.345 1.781 0.531 56.457</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">119.449 3.624 94.755 1.189 -1.386 105.896</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">PT294.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 17:11:04 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-18.76921 -18.76047 -9.96273 -9.94991 -9.94769 -9.94241 -9.90974 -9.90126 -0.96126 -0.93001 -0.72472 -0.68751 -0.60512 -0.59701 -0.55478 -0.49486 -0.44975 -0.43854 -0.42538 -0.41282 -0.38589 -0.37047 -0.36150 -0.33847 -0.32830 -0.31079 -0.30474 -0.27471 -0.25016 -0.21928 -0.19829</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="69">0.02988 0.03387 0.06050 0.08830 0.09963 0.10708 0.11948 0.12472 0.13391 0.14462 0.15241 0.15850 0.17515 0.18477 0.19682 0.20398 0.21610 0.23262 0.25376 0.26585 0.28356 0.29251 0.31457 0.32406 0.33491 0.34390 0.35851 0.37105 0.40039 0.41972 0.43135 0.44748 0.45650 0.46008 0.51041 0.54499 0.61931 0.62454 0.73842 0.77947 0.81798 0.84644 0.88963 0.89744 0.91390 0.95144 0.97268 0.99869 1.03053 1.07547 1.10715 1.10976 1.12130 1.14886 1.16325 1.19266 1.21466 1.30286 1.43748 1.63522 1.72771 22.37210 22.51427 22.57467 22.59538 22.64570 22.66225 41.50690 41.52997</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 O 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">-0.293189 -0.231074 0.446753 -0.453500 -0.500389 -0.405374 -0.394293 -0.302789 0.216730 0.216116 0.235772 0.200931 0.240004 0.179621 0.201699 0.238046 0.176067 0.228870</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 O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.293189 -0.231074 0.446753 -0.020654 -0.063686 0.014250 0.045451 0.102148</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">1.93724418e-02 6.06834395e-01 -1.31316628e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.05947081e+01 2.89979458e+00 6.23445740e+01 1.78147610e+00 5.30814477e-01 5.64571770e+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">-29.1466 -0.0012 -0.0011 -0.0010 2.5856 13.3327 111.2670 186.6230 288.0910</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">111.1852 186.6187 288.0879 289.9544 374.6743 375.2669 442.6085 458.7112 560.7914 653.0537 772.1490 818.9102 846.6949 861.0499 867.8387 920.3932 950.4963 988.8318 1025.8160 1054.7598 1066.2859 1096.5946 1136.3300 1159.6430 1193.9779 1236.5217 1266.2628 1286.9960 1312.8018 1326.6508 1342.9666 1360.4992 1398.0284 1433.5279 1447.0993 1454.1720 1461.3653 1486.3268 2907.7968 2916.5057 2973.1002 2998.2538 3046.6777 3053.0915 3066.2852 3078.4005 3084.5897 3144.8313</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">3.4141 3.1233 2.5416 2.5717 2.1003 2.3812 2.6784 3.8127 2.7789 4.7994 2.7383 3.2705 1.8100 5.3416 1.8628 1.6137 2.0353 1.8963 2.5342 1.3707 2.7007 1.7145 1.4113 1.2311 1.4903 1.3377 1.4739 1.4807 1.4884 1.5174 1.4176 1.2894 2.1687 1.0845 1.0931 1.0918 1.0906 1.2410 1.0691 1.0696 1.0639 1.0613 1.0535 1.0976 1.1005 1.0949 1.0939 1.1180</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0249 0.0641 0.1243 0.1274 0.1737 0.1976 0.3091 0.4727 0.5149 1.2060 0.9619 1.2922 0.7645 2.3334 0.8266 0.8054 1.0834 1.0924 1.5712 0.8984 1.8092 1.2147 1.0737 0.9754 1.2518 1.2051 1.3924 1.4450 1.5113 1.5735 1.5064 1.4061 2.4974 1.3131 1.3487 1.3603 1.3723 1.6153 5.3261 5.3605 5.5406 5.6212 5.7614 6.0282 6.0964 6.1135 6.1324 6.5148</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">1.4233 4.9703 0.9648 2.1227 4.9676 2.6926 3.4483 7.6818 4.7370 16.5217 4.7469 24.2510 10.2908 17.8179 9.4064 8.8346 7.4018 3.3683 47.9620 1.3985 35.8281 0.9757 7.4570 6.6427 6.6250 3.1279 6.1586 1.9502 6.7479 8.4935 1.2422 1.0294 2.4189 8.5883 11.5818 10.7616 6.7493 4.5575 44.5227 100.8598 32.2438 34.8362 36.6087 19.5858 41.0471 36.5365 14.3779 28.2230</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">8 8 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">0.22 0.01 0.04 -0.08 -0.02 -0.01 0.00 -0.01 -0.11 -0.02 0.01 0.15 0.00 -0.03 -0.17 0.00 0.01 -0.16 -0.11 0.01 0.04 -0.04 0.01 0.18 -0.07 0.01 0.23 -0.07 0.01 0.25 -0.03 0.01 -0.33 0.15 -0.14 -0.16 -0.02 -0.03 -0.28 0.12 0.10 -0.15 -0.07 0.01 0.12 -0.30 0.04 0.01 0.19 0.03 0.23 -0.15 0.02 0.38 -0.02 0.20 -0.01 0.13 -0.07 -0.17 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.01 -0.05 -0.05 -0.02 -0.06 0.09 -0.11 -0.05 0.17 0.01 0.07 -0.03 0.02 -0.08 -0.18 0.00 -0.06 0.15 -0.03 -0.02 -0.21 0.18 -0.15 -0.03 0.03 0.00 0.29 -0.24 -0.20 0.07 -0.14 0.05 0.44 -0.29 -0.29 0.15 0.00 0.26 -0.04 0.03 0.06 -0.06 0.07 -0.11 -0.02 0.01 0.06 0.07 0.02 -0.09 -0.05 0.01 0.23 -0.01 -0.01 -0.07 -0.01 0.01 -0.12 0.04 -0.06 0.02 0.04 -0.05 0.06 -0.07 0.27 0.43 0.12 -0.26 0.42 -0.12 -0.09 -0.11 -0.06 0.04 -0.07 0.00 0.04 -0.07 0.18 0.03 -0.28 0.07 -0.11 0.08 0.13 -0.10 -0.10 0.04 -0.23 0.08 -0.11 0.05 0.07 -0.23 0.14 0.04 -0.05 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               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6767"
                        y3="-0.00007"
                        z3="1.021573">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000073663 0.000023611 0.000786692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000450751 0.000122031 -0.000207470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.001553879 -0.000048945 -0.000720265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.001105793 -0.000078710 -0.000698441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000496130 0.000179164 0.000598511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000077650 -0.000443520 0.000226948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006332 0.000344550 -0.000267370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000082122 -0.000510664 -0.000401297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000337276 0.000153916 0.000161094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000374663 -0.000145245 0.000140390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000160192 0.000113833 -0.000138411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000023640 -0.000109498 -0.000018322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000042247 -0.000122787 -0.000056194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000016964 0.000218916 0.000234249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000141874 0.000090988 0.000133839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002116 -0.000024662 -0.000022107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000017291 0.000158912 0.000325503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000215784 0.000078109 -0.000077349</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.299868"
                        y3="1.245292"
                        z3="0.261808"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.796082"
                        y3="-0.014003"
                        z3="-0.216535"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.283584"
                        y3="0.021877"
                        z3="-0.35959"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.012633"
                        y3="-1.304625"
                        z3="-0.441687"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.015485"
                        y3="1.255668"
                        z3="-0.453106"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.344445"
                        y3="-1.242992"
                        z3="0.303452"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.094515"
                        y3="0.049084"
                        z3="-0.073625"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.817767"
                        y3="-0.894558"
                        z3="-0.64643"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.787825"
                        y3="0.961319"
                        z3="-0.62591"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.61284"
                        y3="-2.16713"
                        z3="-0.100357"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.164964"
                        y3="-1.427046"
                        z3="-1.530612"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.522465"
                        y3="2.140842"
                        z3="-0.07659"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.195909"
                        y3="1.366265"
                        z3="-1.548887"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.966461"
                        y3="-2.123485"
                        z3="0.05095"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.166693"
                        y3="-1.251398"
                        z3="1.394514"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.32946"
                        y3="0.05108"
                        z3="-1.164119"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.031897"
                        y3="0.16298"
                        z3="0.495252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10O2/c1-2-6(5-8-6)4-7-3-1/h1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,8,6,4,3,2,1/rA:18OOCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s3;s2s3;s5;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
