<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283637</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.79976"
                        y3="1.43046"
                        z3="-0.09987"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.82837"
                        y3="-0.98107"
                        z3="0.01027"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.34782"
                        y3="-0.89834"
                        z3="0.00562"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.90744"
                        y3="0.3710"
                        z3="-0.02131"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.18126"
                        y3="0.38998"
                        z3="-0.0481"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.49029"
                        y3="-1.04122"
                        z3="0.04751"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.46668"
                        y3="0.36347"
                        z3="-0.03008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25945"
                        y3="0.35439"
                        z3="-0.03732"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.47007"
                        y3="-1.58879"
                        z3="-0.84722"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.47139"
                        y3="-1.51407"
                        z3="0.91653"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.71904"
                        y3="-0.32044"
                        z3="0.8631"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.80491"
                        y3="-1.89235"
                        z3="0.04261"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.71708"
                        y3="-0.38664"
                        z3="-0.89387"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.27376"
                        y3="0.97854"
                        z3="0.84181"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.2850"
                        y3="0.89674"
                        z3="-0.93198"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.17818"
                        y3="-1.64886"
                        z3="-0.8112"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.58637"
                        y3="-1.01484"
                        z3="0.05316"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.16713"
                        y3="-1.56737"
                        z3="0.95457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="C7H10O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,3,4,2,7,8,5,1/CRV:5.2,6.2,7.3,8.1/rA:18O1CCCC3CC2C2HHHHHHHHHH/rB:;s2;;s1s2;s4;s4;s5s7;s2;s2;s3;s3;s3;s4;s4;s6;s6;s6;/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-31642.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=000283637.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283637</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 2 2 2 3 3 3 4 4 4 4 5 6 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">5 3 5 9 10 11 12 13 6 7 14 15 8 16 17 18 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.2115 1.5217 1.5172 1.1104 1.1103 1.0987 1.0947 1.0988 1.5293 1.4408 1.1173 1.1173 1.4412 1.0973 1.0964 1.0973 1.2073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">3 3 3 5 5 9 2 2 2 11 11 12 6 6 6 7 7 14 1 1 2 4 4 4 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">5 9 10 9 10 10 11 12 13 12 13 13 7 14 15 14 15 15 2 8 8 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">112.1254 110.4621 110.4642 109.1018 109.1514 105.2976 111.3209 111.5592 111.3087 108.0695 106.2849 108.0723 112.1208 110.0243 110.0244 109.5972 109.5982 105.2476 124.0546 122.1319 113.8134 111.5772 111.0403 111.577 107.5596 107.3136 107.5596</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">4 5 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">7 8 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">8 7 8 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">16 10 16 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8787</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.6819</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0668</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.014</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">5 5 5 9 9 9 10 10 10 3 3 9 9 10 10 6 6 14 14 15 15 7 7 7 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">11 12 13 11 12 13 11 12 13 1 8 1 8 1 8 1 2 1 2 1 2 16 17 18 16 17 18 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">59.488 -179.7005 -58.8938 -178.5905 -57.779 63.0277 -62.4986 58.3129 179.1196 0.3808 -179.6437 -122.3144 57.6611 123.1138 -56.9108 -179.9929 0.0317 -57.3395 122.6851 57.3538 -122.6216 -60.0137 -179.996 60.0218 177.7445 57.7622 -62.22 62.2295 -57.7528 -177.735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">88</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= 2218 LenP2D= 7925.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 100 RedAO= T EigKep= 1.51D-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="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 88</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="48">0.00229 0.00378 0.00479 0.00538 0.01775 0.03479 0.03988 0.04512 0.04517 0.05016 0.05233 0.05566 0.05580 0.05610 0.05639 0.05655 0.06193 0.09423 0.10927 0.13152 0.13295 0.15447 0.16000 0.16000 0.16006 0.16019 0.16137 0.18766 0.21997 0.22888 0.25548 0.29496 0.30174 0.31711 0.31836 0.31852 0.32577 0.32611 0.33825 0.33857 0.33985 0.34052 0.34145 0.34311 0.37031 0.39198 0.75450 1.01841</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.00442568D-07.</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">0.00108755 0.00000108 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000057 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="78">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="78">2.39294 2.90503 2.89563 2.09672 2.09649 2.08491 2.08735 2.08481 2.93220 2.78087 2.09446 2.09433 2.75050 2.08513 2.08699 2.08505 2.34107 1.97849 1.94249 1.94303 1.87813 1.87917 1.83528 1.93595 1.93075 1.93578 1.89534 1.86853 1.89569 1.98400 1.91726 1.91718 1.89549 1.89599 1.84887 2.13980 2.12072 2.02267 1.93488 1.92187 1.93474 1.89161 1.88776 1.89170 3.14156 3.16835 3.14344 3.12535 1.04202 -3.13677 -1.03204 -3.12114 -1.01674 1.08799 -1.07978 1.02462 3.12935 0.00570 -3.13622 -2.15003 0.99124 2.16289 -0.97903 -3.13464 0.00667 -0.99265 2.14866 1.00508 -2.13679 -1.05033 3.13967 1.04647 3.10507 1.01189 -1.08130 1.07804 -1.01515 -3.10834</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="78">-0.00008 -0.00002 -0.00009 0.00002 0.00002 0.00007 0.00002 0.00007 -0.00004 -0.00011 -0.00002 0.00000 0.00005 0.00007 0.00004 0.00007 0.00023 -0.00004 -0.00002 -0.00002 0.00005 0.00005 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00008 -0.00003 0.00011 0.00002 0.00006 0.00001 -0.00003 -0.00002 -0.00003 -0.00010 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="78">-0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00003 0.00004 0.00005 -0.00003 0.00002 0.00005 0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00006 0.00004 -0.00007 -0.00001 0.00005 -0.00004 0.00002 0.00006 0.00002 -0.00003 -0.00003 -0.00003 0.00019 0.00014 0.00000 -0.00006 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00005 -0.00005 -0.00004 -0.00003 -0.00009 0.00010 -0.00009 0.00011 -0.00010 0.00009 0.00013 -0.00007 0.00017 -0.00004 0.00006 -0.00015 0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00005 0.00006 0.00005 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="78">-0.00008 -0.00010 -0.00034 0.00007 0.00008 0.00021 0.00006 0.00021 -0.00017 -0.00031 -0.00005 0.00001 0.00007 0.00020 0.00011 0.00020 0.00019 -0.00016 -0.00026 -0.00026 0.00052 0.00051 -0.00031 0.00015 -0.00015 0.00015 0.00004 -0.00021 0.00001 0.00006 -0.00003 -0.00002 0.00019 0.00029 -0.00052 -0.00031 -0.00012 0.00044 0.00010 0.00032 0.00008 -0.00018 -0.00015 -0.00019 -0.00177 0.00025 0.00021 -0.00070 -0.00014 -0.00009 -0.00007 0.00023 0.00028 0.00030 -0.00049 -0.00045 -0.00043 -0.00014 0.00009 -0.00008 0.00015 -0.00021 0.00002 0.00180 0.00153 0.00181 0.00154 0.00197 0.00170 0.00007 0.00002 0.00000 -0.00019 -0.00023 -0.00026 0.00047 0.00043 0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="78">-0.00016 -0.00009 -0.00034 0.00007 0.00008 0.00021 0.00005 0.00021 -0.00019 -0.00035 -0.00003 0.00003 0.00010 0.00020 0.00011 0.00020 0.00017 -0.00016 -0.00029 -0.00030 0.00056 0.00056 -0.00034 0.00017 -0.00010 0.00017 0.00001 -0.00025 -0.00001 0.00003 -0.00004 -0.00003 0.00025 0.00034 -0.00058 -0.00033 -0.00007 0.00040 0.00011 0.00038 0.00010 -0.00021 -0.00018 -0.00022 -0.00158 0.00039 0.00022 -0.00076 -0.00015 -0.00009 -0.00006 0.00025 0.00031 0.00035 -0.00055 -0.00049 -0.00045 -0.00023 0.00019 -0.00016 0.00026 -0.00031 0.00011 0.00193 0.00145 0.00198 0.00150 0.00203 0.00155 0.00009 0.00004 0.00001 -0.00022 -0.00028 -0.00031 0.00053 0.00047 0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="78">2.39278 2.90494 2.89529 2.09679 2.09657 2.08512 2.08739 2.08502 2.93201 2.78052 2.09442 2.09436 2.75059 2.08533 2.08709 2.08525 2.34124 1.97833 1.94220 1.94274 1.87869 1.87973 1.83494 1.93612 1.93065 1.93595 1.89535 1.86828 1.89568 1.98403 1.91721 1.91715 1.89574 1.89632 1.84828 2.13948 2.12064 2.02307 1.93500 1.92225 1.93484 1.89140 1.88758 1.89147 3.13997 3.16874 3.14366 3.12459 1.04187 -3.13686 -1.03210 -3.12089 -1.01643 1.08833 -1.08032 1.02414 3.12890 0.00547 -3.13603 -2.15019 0.99149 2.16258 -0.97892 -3.13271 0.00812 -0.99067 2.15017 1.00711 -2.13524 -1.05024 3.13971 1.04648 3.10485 1.01161 -1.08161 1.07857 -1.01467 -3.10790</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">0.000226 0.000045 0.002960 0.001088</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">-3.879370e-07</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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 2 2 2 3 3 3 4 4 4 4 5 6 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">5 3 5 9 10 11 12 13 6 7 14 15 8 16 17 18 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.2663 1.5373 1.5323 1.1095 1.1094 1.1033 1.1046 1.1032 1.5517 1.4716 1.1083 1.1083 1.4555 1.1034 1.1044 1.1034 1.2388</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">3 3 3 5 5 9 2 2 2 11 11 12 6 6 6 7 7 14 1 1 2 4 4 4 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">5 9 10 9 10 10 11 12 13 12 13 13 7 14 15 14 15 15 2 8 8 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">113.3589 111.2965 111.3276 107.6089 107.6685 105.1536 110.9217 110.6238 110.9121 108.5949 107.0589 108.6151 113.6749 109.8508 109.8461 108.6034 108.6322 105.9324 122.6017 121.5081 115.8902 110.8606 110.1148 110.8524 108.3815 108.1609 108.3864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A28 A29 A30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">4 5 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">7 8 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">8 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">16 10 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9979</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.5333</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1059</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">5 5 5 9 9 9 10 10 10 3 3 9 9 10 10 6 6 14 14 15 15 7 7 7 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">11 12 13 11 12 13 11 12 13 1 8 1 8 1 8 1 2 1 2 1 2 16 17 18 16 17 18 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">59.7032 -179.7237 -59.1315 -178.8281 -58.255 62.3371 -61.8666 58.7065 179.2986 0.3267 -179.692 -123.1875 56.7938 123.9242 -56.0945 -179.6018 0.3821 -56.8745 123.1093 57.5871 -122.429 -60.1796 179.8899 59.9586 177.9077 57.9771 -61.9542 61.767 -58.1636</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.799759"
                                 y3="1.430459"
                                 z3="-0.099874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.828369"
                                 y3="-0.981065"
                                 z3="0.010265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.347819"
                                 y3="-0.89834"
                                 z3="0.005615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.907437"
                                 y3="0.370995"
                                 z3="-0.021312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.181263"
                                 y3="0.389983"
                                 z3="-0.0481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.490287"
                                 y3="-1.041215"
                                 z3="0.047509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.466678"
                                 y3="0.363473"
                                 z3="-0.030079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.259445"
                                 y3="0.354385"
                                 z3="-0.037323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.470074"
                                 y3="-1.588788"
                                 z3="-0.847218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.471386"
                                 y3="-1.514069"
                                 z3="0.916529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.719037"
                                 y3="-0.320436"
                                 z3="0.863099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.804907"
                                 y3="-1.892352"
                                 z3="0.042611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.717079"
                                 y3="-0.38664"
                                 z3="-0.893868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.273762"
                                 y3="0.978544"
                                 z3="0.841807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.285002"
                                 y3="0.896743"
                                 z3="-0.931982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.178184"
                                 y3="-1.648864"
                                 z3="-0.811199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.586368"
                                 y3="-1.014842"
                                 z3="0.053155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.167128"
                                 y3="-1.567372"
                                 z3="0.954566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="C7H10O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,3,4,2,7,8,5,1/CRV:5.2,6.2,7.3,8.1/rA:18O1CCCC3CC2C2HHHHHHHHHH/rB:;s2;;s1s2;s4;s4;s5s7;s2;s2;s3;s3;s3;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.2302192 0.7976016 0.7041983</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="100">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="100">1.13248 0.85918 0.97801 0.84626 1.28288 1.16260 0.95003 0.37210 0.24916 0.33470 1.17426 0.81421 0.73047 0.61111 0.88685 0.88142 0.91937 0.07301 0.15128 0.22144 1.17420 0.81439 0.72531 0.67743 0.86040 0.93086 0.93459 0.12163 0.20647 0.24159 1.17420 0.81431 0.72623 0.63497 0.85918 0.90589 0.94132 0.09326 0.10131 0.21150 1.17452 0.81386 0.79520 0.29030 0.90669 0.91376 0.69788 0.07373 0.03553 0.15968 1.17423 0.81439 0.72823 0.67026 0.92118 0.86134 0.93559 0.20493 0.12399 0.23111 1.17457 0.81370 0.76496 0.26122 0.97295 0.82480 0.74468 -0.05266 0.19895 0.14518 1.17444 0.81364 0.74976 0.34502 0.96407 0.81267 0.82586 0.07483 0.19501 0.21677 0.50651 0.25382 0.50657 0.25374 0.51101 0.25687 0.51460 0.26861 0.51089 0.25644 0.50199 0.25639 0.50199 0.25640 0.51263 0.25823 0.51388 0.26189 0.51264 0.25824</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8825 -2.6839 0.1405</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9411</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-42.1137 -52.0580 -47.3121</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0094 0.3048 0.3203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0476 -4.8968 -0.1508 -6.0094 0.3048 0.3203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.0729 6.7543 2.3026 -6.4934 -1.5857 1.1653 1.5579 5.2389 1.3278 0.5583</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1720.7215 -305.0827 -73.2972 -22.7812 6.1797 -11.1687 6.1747 4.3740 4.3732 -356.6461 -304.4630 -57.7478 2.6713 2.5202 2.3465</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="1.842368"
                                 y3="1.463821"
                                 z3="-0.095554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.900664"
                                 y3="-0.991376"
                                 z3="0.009027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.434702"
                                 y3="-0.89172"
                                 z3="0.004983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.962308"
                                 y3="0.365446"
                                 z3="-0.023002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.203135"
                                 y3="0.37186"
                                 z3="-0.045641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.596851"
                                 y3="-1.048622"
                                 z3="0.05044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.490811"
                                 y3="0.353081"
                                 z3="-0.031681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.252034"
                                 y3="0.341983"
                                 z3="-0.037354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.533523"
                                 y3="-1.590936"
                                 z3="-0.849349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.533149"
                                 y3="-1.521707"
                                 z3="0.911511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.794143"
                                 y3="-0.312137"
                                 z3="0.872234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.890019"
                                 y3="-1.897466"
                                 z3="0.040327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.793324"
                                 y3="-0.374439"
                                 z3="-0.901072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.305704"
                                 y3="0.977088"
                                 z3="0.835129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.317363"
                                 y3="0.890413"
                                 z3="-0.932187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.295281"
                                 y3="-1.66015"
                                 z3="-0.817078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.698477"
                                 y3="-0.970771"
                                 z3="0.055564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.280797"
                                 y3="-1.573767"
                                 z3="0.967905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="C7H10O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,3,4,2,7,8,5,1/CRV:5.2,6.2,7.3,8.1/rA:18O1CCCC3CC2C2HHHHHHHHHH/rB:;s2;;s1s2;s4;s4;s5s7;s2;s2;s3;s3;s3;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.458115 0.000000 2.845033 1.537277 0.000000 4.929159 5.048811 6.519432 0.000000 1.266290 1.532301 2.564974 4.165510 0.000000 5.993229 5.497969 7.033451 1.551653 5.006682 0.000000 3.513959 3.648468 5.080507 1.471575 2.694047 2.531190 0.000000 2.376643 2.532609 3.887910 2.710414 1.455499 3.623436 1.238839 0.000000 3.161508 1.109537 2.198470 4.972200 2.146548 5.236837 3.687055 2.753856 0.000000 3.165940 1.109413 2.198768 4.964252 2.147241 5.223232 3.680866 2.749648 1.762221 0.000000 2.810706 2.189008 1.103286 6.849103 2.832609 7.472922 5.402806 4.198426 3.116020 2.564507 0.000000 3.938222 2.186210 1.104576 7.216590 3.518036 7.534843 5.832964 4.709328 2.537432 2.540667 1.792911 0.000000 2.798980 2.188848 1.103234 6.852519 2.828039 7.481617 5.404370 4.198118 2.566952 3.116099 1.774401 1.793096 0.000000 5.254115 5.627038 7.043767 1.108339 4.633755 2.191805 2.105845 3.238747 5.731520 5.446495 7.216045 7.789300 7.432175 0.000000 5.258476 5.626261 7.045897 1.108273 4.635705 2.191695 2.106164 3.240021 5.449316 5.722325 7.434755 7.788735 7.222374 1.769478 0.000000 6.056008 5.303541 6.823411 2.201015 4.995990 1.103403 2.815326 3.725299 4.829407 5.130392 7.411535 7.240165 7.204751 3.112061 2.553255 0.000000 6.980884 6.599337 8.133720 2.192243 6.053257 1.104385 3.471213 4.637112 6.327819 6.314217 8.557181 8.638359 8.566298 2.518272 2.519352 1.790449 0.000000 6.050183 5.301524 6.818382 2.200882 4.991831 1.103364 2.813533 3.722102 5.145909 4.814558 7.187186 7.237802 7.414489 2.554430 3.111892 1.787131 1.790471 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.1551725 0.7588571 0.6726479</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 98 98 98 98 98 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2346 NPrTT= 11826 LenC2= 2204 LenP2D= 7861.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 100 RedAO= T EigKep= 1.57D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 98 98 98 98 98 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-347.209880883284</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.285218664440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075337781156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.355407533476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070188869036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.910462366721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.444945166755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.386297668754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.475835302033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.425513288902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039215620149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.427114838310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001601549408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.427234320993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119482682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.427236139670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001818678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.427258056656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021916986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.427258045375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.427258094773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.427258114771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.427258115495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.427258115630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.427258115632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-347.427258116</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">3.460724251620e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.461305340450e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.416126105144e+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=13733497.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49786 IEndB=       49786 NGot=   939524096 MDV=   926720536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720536 LenY=   926710095</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">-1.13408082e+00 -1.05591695e+00 5.52749271e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042739626 0.066507020 -0.003310187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004495973 -0.009953240 0.000495574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007463002 0.002179385 -0.000204214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017739304 0.011183359 -0.000423057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036010098 -0.060166001 0.002952854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006235357 -0.008535889 0.000453596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039940654 0.004282896 0.000056589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043284880 0.000770824 -0.000324644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001914330 0.001636219 0.000794749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001931406 0.001570931 -0.000967954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000644800 0.001766649 0.003061843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002042896 -0.006223114 0.000246947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000614552 0.001493031 -0.003114317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002057167 -0.002642692 -0.003795343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002091258 -0.002304915 0.004007440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001965598 -0.001413781 -0.003946612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005654916 0.000878769 0.000000516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002026313 -0.001029453 0.004016220</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066507020</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017004967</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-347.434952601022</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435045295827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092694804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435010557492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034738335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435048727986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038170494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435050601927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001873941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435106582842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055980915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435106432661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000150181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435106634357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435106650518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435106653341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435106654798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435106654804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435106654814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-347.435106655</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">3.455661007398e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.449173575770e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.358672784406e+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=13732115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49786 IEndB=       49786 NGot=   939524096 MDV=   926720536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720536 LenY=   926710095</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string" dictRef="x:label" size="100">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="100">-18.756879 -10.002530 -9.939119 -9.934155 -9.916029 -9.909226 -9.904681 -9.883625 -0.949616 -0.741933 -0.712152 -0.679212 -0.614215 -0.584159 -0.529108 -0.445644 -0.430989 -0.423464 -0.413209 -0.377377 -0.367361 -0.341597 -0.341241 -0.335332 -0.330084 -0.317527 -0.299354 -0.247816 -0.245099 -0.205676 -0.089726 -0.002907 0.051775 0.071981 0.092388 0.103170 0.105007 0.133154 0.150903 0.153805 0.165366 0.170006 0.174576 0.183519 0.186059 0.194205 0.201595 0.203255 0.232472 0.237216 0.259351 0.259892 0.272271 0.273631 0.278519 0.307606 0.317477 0.328336 0.366317 0.373050 0.391415 0.399752 0.434053 0.440227 0.443789 0.483783 0.532575 0.559139 0.600437 0.636897 0.685868 0.746168 0.792729 0.867660 0.872679 0.878571 0.899460 0.914413 0.938053 1.021532 1.043977 1.045168 1.067935 1.072021 1.078817 1.103732 1.105941 1.140977 1.182038 1.293959 1.353797 1.661703 22.311827 22.532267 22.550029 22.585926 22.633941 22.650686 22.818080 41.535095</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="100">29.117151 15.957270 15.958246 15.952753 15.951334 15.956662 15.957822 15.957585 2.634739 1.529553 1.517636 1.625528 1.514827 1.456484 1.567220 1.298417 1.255798 0.907329 0.956200 1.814921 1.468776 1.287886 1.147971 1.261244 1.133550 1.282549 1.233659 1.412725 1.297141 2.370073 1.886676 1.565855 1.610062 1.031369 1.108575 1.047028 1.115014 1.480864 1.052750 1.127531 1.317171 1.158468 0.881186 1.212687 1.001287 1.261698 1.274429 1.297117 1.589327 1.563561 1.271703 1.343586 1.368358 1.283156 1.559259 1.513817 1.222144 1.640161 1.582302 1.156642 2.134644 2.394001 2.369336 1.295548 2.009201 2.634814 2.397506 1.669040 2.372235 2.067211 1.932409 2.075247 2.566614 3.173132 3.251385 3.040611 2.874310 2.945817 3.426373 2.882410 2.701880 2.465262 2.520921 2.585969 2.636277 2.621872 2.620389 2.606840 3.655515 2.661843 2.664649 5.143787 57.391854 57.413336 57.402738 57.383154 57.369999 57.377699 57.444162 105.844501</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.455661007398D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT358.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T04:56:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.167394 -0.463417 -0.686885 -0.462178 0.138858 -0.665247 0.151642 -0.172060 0.239676 0.239694 0.232121 0.216791 0.232673 0.241621 0.241612 0.229136 0.224231 0.229128</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="25">-9.90923 -9.90468 -9.88362 -0.94962 -0.74193 -0.71215 -0.67921 -0.61421 -0.58416 -0.52911 -0.44564 -0.43099 -0.42346 -0.41321 -0.37738 -0.36736 -0.34160 -0.34124 -0.33533 -0.33008 -0.31753 -0.29935 -0.24782 -0.24510 -0.20568</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="70">-0.08973 -0.00291 0.05178 0.07198 0.09239 0.10317 0.10501 0.13315 0.15090 0.15381 0.16537 0.17001 0.17458 0.18352 0.18606 0.19421 0.20159 0.20325 0.23247 0.23722 0.25935 0.25989 0.27227 0.27363 0.27852 0.30761 0.31748 0.32834 0.36632 0.37305 0.39141 0.39975 0.43405 0.44023 0.44379 0.48378 0.53257 0.55914 0.60044 0.63690 0.68587 0.74617 0.79273 0.86766 0.87268 0.87857 0.89946 0.91441 0.93805 1.02153 1.04398 1.04517 1.06793 1.07202 1.07882 1.10373 1.10594 1.14098 1.18204 1.29396 1.35380 1.66170 22.31183 22.53227 22.55003 22.58593 22.63394 22.65069 22.81808 41.53509</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="100">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-18.75688 -10.00253 -9.93912 -9.93415 -9.91603 -9.90923 -9.90468 -9.88362 -0.94962 -0.74193 -0.71215 -0.67921 -0.61421 -0.58416 -0.52911 -0.44564 -0.43099 -0.42346 -0.41321 -0.37738 -0.36736 -0.34160 -0.34124 -0.33533 -0.33008 -0.31753 -0.29935 -0.24782 -0.24510 -0.20568 -0.08973 -0.00291 0.05178 0.07198 0.09239 0.10317 0.10501 0.13315 0.15090 0.15381 0.16537 0.17001 0.17458 0.18352 0.18606 0.19421 0.20159 0.20325 0.23247 0.23722 0.25935 0.25989 0.27227 0.27363 0.27852 0.30761 0.31748 0.32834 0.36632 0.37305 0.39141 0.39975 0.43405 0.44023 0.44379 0.48378 0.53257 0.55914 0.60044 0.63690 0.68587 0.74617 0.79273 0.86766 0.87268 0.87857 0.89946 0.91441 0.93805 1.02153 1.04398 1.04517 1.06793 1.07202 1.07882 1.10373 1.10594 1.14098 1.18204 1.29396 1.35380 1.66170 22.31183 22.53227 22.55003 22.58593 22.63394 22.65069 22.81808 41.53509</array>
                        <matrix cols="100"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="100">0.58055 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.11901 0.01308 0.03568 0.00757 -0.02562 -0.01110 0.02528 0.02344 0.01968 0.00002 -0.00012 -0.04790 -0.02834 -0.00056 -0.00288 0.00567 -0.00002 0.01539 0.00009 0.00000 -0.00003 0.00089 0.00000 -0.01389 0.00000 0.01018 -0.01568 0.00306 -0.00422 0.00413 0.00162 0.00009 -0.00462 -0.00069 -0.01625 0.00983 0.00055 -0.00012 0.00610 0.00018 -0.04332 0.02378 -0.01395 -0.00151 -0.00022 -0.00022 0.01069 0.00406 -0.00003 -0.00885 0.02607 0.00055 0.00667 -0.01870 0.01351 0.00005 -0.00719 0.02370 -0.01203 -0.00008 0.00207 -0.00506 0.00140 -0.00114 -0.00005 0.00185 -0.00640 -0.00024 0.00455 0.00836 -0.00060 -0.00619 0.00518 -0.00029 0.00007 0.00001 -0.00141 0.00145 0.00636 -0.00801 0.01804 -0.00667 0.00022 0.15167 -0.00373 -0.00395 0.00029 -0.00241 -0.00099 0.00086 -0.00308 -1.73063 0.45930 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00002 -0.15823 0.01749 0.04778 0.01011 -0.03437 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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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="100">1.13258 0.85910 0.98100 0.87394 1.27069 1.13581 0.94517 0.38997 0.26925 0.34906 1.17428 0.81422 0.73020 0.62053 0.88198 0.87219 0.91998 0.07766 0.15047 0.21289 1.17423 0.81441 0.72515 0.68375 0.85007 0.92664 0.93358 0.12203 0.20170 0.24111 1.17424 0.81431 0.72745 0.64107 0.83970 0.90392 0.94591 0.09569 0.10862 0.20441 1.17463 0.81388 0.79401 0.33608 0.88888 0.89614 0.68277 0.06197 0.02423 0.17554 1.17426 0.81441 0.72747 0.68037 0.91280 0.85495 0.93274 0.19826 0.12823 0.22959 1.17462 0.81378 0.76577 0.31292 0.95487 0.81523 0.73101 -0.05876 0.20708 0.15566 1.17447 0.81374 0.74949 0.37808 0.94615 0.80456 0.81904 0.04467 0.20524 0.22139 0.50668 0.25510 0.50677 0.25497 0.50884 0.25904 0.51054 0.27808 0.50878 0.25853 0.50541 0.24958 0.50543 0.24959 0.51005 0.26256 0.51042 0.26783 0.51006 0.26252</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.206577 -0.454402 -0.672671 -0.455304 0.151859 -0.653084 0.127811 -0.156838 0.238212 0.238259 0.232118 0.211386 0.232696 0.245011 0.244975 0.227384 0.221747 0.227418</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">-1.21165507e+00 -1.12030681e+00 5.47407285e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0797 -2.8475 0.1391</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1967</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-41.3427 -52.4841 -47.5694</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4537 0.3073 0.3142</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7893 -5.3520 -0.4374 -6.4537 0.3073 0.3142</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.8862 6.3117 2.2890 -7.0707 -2.4931 1.1281 1.1728 5.1129 1.3012 0.5432</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1793.2787 -309.8607 -73.8959 -27.8743 6.3980 -14.5213 6.1901 4.5752 4.3584 -373.2997 -319.0681 -58.4620 2.7000 2.5943 1.8227</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-347.4351067</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.328E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.113E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.3042342,-3.9790631,-0.3251711,-4.7981882,0.2284992,0.233568</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2116551 -1.1203068 0.0547407</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="1.84236848"
                        y3="1.46382126"
                        z3="-0.09555442">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025532 -0.000081902 0.000012855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000045061 0.000206209 -0.000009726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000100637 -0.000059980 0.000004383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000189186 -0.000117975 0.000002472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000094805 -0.000045266 -0.000004540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000022487 0.000185479 -0.000007465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000336765 0.000081629 0.000038175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000171090 -0.000009029 -0.000033705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022553 -0.000059930 0.000006069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023267 -0.000061467 0.000002114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000041334 0.000052536 0.000040265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002705 -0.000021613 0.000000820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000041962 0.000045230 -0.000046934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000027651 0.000015474 -0.000046141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000043205 0.000020021 0.000026704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006330 -0.000056718 -0.000044667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000043944 -0.000043712 0.000004092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007076 -0.000048984 0.000055230</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.90066384"
                        y3="-0.99137605"
                        z3="0.00902656"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.43470215"
                        y3="-0.89172031"
                        z3="0.00498267"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.96230846"
                        y3="0.36544622"
                        z3="-0.02300202"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.20313474"
                        y3="0.37185957"
                        z3="-0.04564109"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.59685121"
                        y3="-1.04862248"
                        z3="0.05043956"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.49081064"
                        y3="0.35308115"
                        z3="-0.03168124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25203448"
                        y3="0.3419829"
                        z3="-0.0373544"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.53352262"
                        y3="-1.59093562"
                        z3="-0.84934924"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.53314915"
                        y3="-1.52170709"
                        z3="0.91151112"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.7941432"
                        y3="-0.31213728"
                        z3="0.87223444"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.89001882"
                        y3="-1.89746622"
                        z3="0.04032742"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.79332437"
                        y3="-0.37443934"
                        z3="-0.90107238"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.30570374"
                        y3="0.97708803"
                        z3="0.83512901"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.31736255"
                        y3="0.89041298"
                        z3="-0.93218655"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.29528085"
                        y3="-1.66015002"
                        z3="-0.81707813"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.69847681"
                        y3="-0.97077138"
                        z3="0.05556436"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.28079663"
                        y3="-1.5737673"
                        z3="0.96790533"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,3,4,2,7,8,5,1/CRV:5.2,6.2,7.3,8.1/rA:18O1CCCC3CC2C2HHHHHHHHHH/rB:;s2;;s1s2;s4;s4;s5s7;s2;s2;s3;s3;s3;s4;s4;s6;s6;s6;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283637</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H10O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.84237"
                        y3="1.46382"
                        z3="-0.09555"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.90066"
                        y3="-0.99138"
                        z3="0.00903"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.4347"
                        y3="-0.89172"
                        z3="0.00498"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.96231"
                        y3="0.36545"
                        z3="-0.0230"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.20314"
                        y3="0.37186"
                        z3="-0.04564"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.59685"
                        y3="-1.04862"
                        z3="0.05044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.49081"
                        y3="0.35308"
                        z3="-0.03168"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25203"
                        y3="0.34198"
                        z3="-0.03735"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.53352"
                        y3="-1.59094"
                        z3="-0.84935"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.53315"
                        y3="-1.52171"
                        z3="0.91151"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.79414"
                        y3="-0.31214"
                        z3="0.87223"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.89002"
                        y3="-1.89747"
                        z3="0.04033"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.79332"
                        y3="-0.37444"
                        z3="-0.90107"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.3057"
                        y3="0.97709"
                        z3="0.83513"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.31736"
                        y3="0.89041"
                        z3="-0.93219"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.29528"
                        y3="-1.66015"
                        z3="-0.81708"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.69848"
                        y3="-0.97077"
                        z3="0.05556"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2808"
                        y3="-1.57377"
                        z3="0.96791"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="C7H10O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,3,4,2,7,8,5,1/CRV:5.2,6.2,7.3,8.1/rA:18O1CCCC3CC2C2HHHHHHHHHH/rB:;s2;;s1s2;s4;s4;s5s7;s2;s2;s3;s3;s3;s4;s4;s6;s6;s6;/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-7541.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=000283637-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283637</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000334 0.000086 0.027921 0.011694</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.395593e-07</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">320.3051208908</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">30</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.842368"
                                 y3="1.463821"
                                 z3="-0.095554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.900664"
                                 y3="-0.991376"
                                 z3="0.009027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.434702"
                                 y3="-0.89172"
                                 z3="0.004983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.962308"
                                 y3="0.365446"
                                 z3="-0.023002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.203135"
                                 y3="0.37186"
                                 z3="-0.045641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.596851"
                                 y3="-1.048622"
                                 z3="0.05044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.490811"
                                 y3="0.353081"
                                 z3="-0.031681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.252034"
                                 y3="0.341983"
                                 z3="-0.037354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.533523"
                                 y3="-1.590936"
                                 z3="-0.849349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.533149"
                                 y3="-1.521707"
                                 z3="0.911511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.794143"
                                 y3="-0.312137"
                                 z3="0.872234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.890019"
                                 y3="-1.897466"
                                 z3="0.040327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.793324"
                                 y3="-0.374439"
                                 z3="-0.901072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.305704"
                                 y3="0.977088"
                                 z3="0.835129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.317363"
                                 y3="0.890413"
                                 z3="-0.932187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.295281"
                                 y3="-1.66015"
                                 z3="-0.817078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.698477"
                                 y3="-0.970771"
                                 z3="0.055564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.280797"
                                 y3="-1.573767"
                                 z3="0.967905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="C7H10O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,3,4,2,7,8,5,1/CRV:5.2,6.2,7.3,8.1/rA:18O1CCCC3CC2C2HHHHHHHHHH/rB:;s2;;s1s2;s4;s4;s5s7;s2;s2;s3;s3;s3;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.458115 0.000000 2.845032 1.537277 0.000000 4.929158 5.048811 6.519431 0.000000 1.266289 1.532301 2.564973 4.165509 0.000000 5.993228 5.497969 7.033450 1.551653 5.006682 0.000000 3.513959 3.648469 5.080507 1.471575 2.694048 2.531189 0.000000 2.376642 2.532609 3.887909 2.710414 1.455499 3.623436 1.238840 0.000000 3.161508 1.109538 2.198469 4.972200 2.146549 5.236837 3.687056 2.753856 0.000000 3.165940 1.109412 2.198768 4.964252 2.147241 5.223232 3.680866 2.749648 1.762220 0.000000 2.810706 2.189008 1.103285 6.849102 2.832608 7.472921 5.402806 4.198425 3.116020 2.564507 0.000000 3.938221 2.186210 1.104576 7.216590 3.518036 7.534843 5.832965 4.709328 2.537431 2.540668 1.792911 0.000000 2.798980 2.188847 1.103234 6.852518 2.828039 7.481616 5.404369 4.198118 2.566952 3.116099 1.774400 1.793096 0.000000 5.254115 5.627039 7.043767 1.108339 4.633755 2.191804 2.105844 3.238748 5.731521 5.446495 7.216045 7.789300 7.432174 0.000000 5.258477 5.626262 7.045897 1.108274 4.635705 2.191695 2.106165 3.240022 5.449316 5.722326 7.434755 7.788736 7.222374 1.769479 0.000000 6.056008 5.303542 6.823411 2.201015 4.995991 1.103403 2.815326 3.725300 4.829408 5.130392 7.411535 7.240166 7.204750 3.112061 2.553255 0.000000 6.980883 6.599337 8.133720 2.192243 6.053257 1.104385 3.471213 4.637112 6.327819 6.314217 8.557181 8.638360 8.566297 2.518272 2.519352 1.790449 0.000000 6.050182 5.301525 6.818382 2.200881 4.991832 1.103363 2.813533 3.722103 5.145909 4.814558 7.187186 7.237802 7.414489 2.554430 3.111892 1.787131 1.790471 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H10O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.83576"
                                 y3="1.546424"
                                 z3="0.002816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.883341"
                                 y3="-0.911217"
                                 z3="-0.005238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.417776"
                                 y3="-0.818197"
                                 z3="0.003625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.973737"
                                 y3="0.466922"
                                 z3="-0.001254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.191759"
                                 y3="0.456132"
                                 z3="-0.000978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.614509"
                                 y3="-0.946236"
                                 z3="0.003677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.502278"
                                 y3="0.448526"
                                 z3="-0.00251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.263545"
                                 y3="0.432277"
                                 z3="-0.001967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.518561"
                                 y3="-1.4691"
                                 z3="-0.892241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.508576"
                                 y3="-1.48083"
                                 z3="0.869912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.774724"
                                 y3="-0.280643"
                                 z3="0.898534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.868735"
                                 y3="-1.826489"
                                 z3="-0.004823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.783614"
                                 y3="-0.261417"
                                 z3="-0.87574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.319425"
                                 y3="1.039997"
                                 z3="0.882205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.321508"
                                 y3="1.034648"
                                 z3="-0.887264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.310593"
                                 y3="-1.518582"
                                 z3="-0.889381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.715816"
                                 y3="-0.86388"
                                 z3="0.006398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.305785"
                                 y3="-1.514349"
                                 z3="0.897738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="C7H10O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,3,4,2,7,8,5,1/CRV:5.2,6.2,7.3,8.1/rA:18O1CCCC3CC2C2HHHHHHHHHH/rB:;s2;;s1s2;s4;s4;s5s7;s2;s2;s3;s3;s3;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.1551743 0.7588572 0.6726480</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= 2204 LenP2D= 7861.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 100 RedAO= T EigKep= 1.57D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 98 98 98 98 98 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-347.223218503889</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.290938572710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067720068821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.331033926637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040095353927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.005346138028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.325687788609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.412973823662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.407627685633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.430763486872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017789663210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.434656722509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003893235637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435027359894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000370637384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435034954082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007594188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435104566654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069612573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435104559830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435104595063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435104618815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435104620251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435104620793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435104620802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-347.435104620801</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">-347.435104621</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.455661030103e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.449173642268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.358673137460e+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=13732283.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49954 IEndB=       49954 NGot=   939524096 MDV=   926720368</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720368 LenY=   926709927</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= 939523812 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=13725577.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 3.68D-15 1.75D-09 XBig12= 2.35D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 3.68D-15 1.75D-09 XBig12= 1.92D+02 2.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 3.68D-15 1.75D-09 XBig12= 8.44D-01 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 3.68D-15 1.75D-09 XBig12= 3.38D-04 2.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 4 Test12= 3.68D-15 1.75D-09 XBig12= 2.05D-08 2.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 3.68D-15 1.75D-09 XBig12= 1.03D-12 1.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 3.68D-15 1.75D-09 XBig12= 1.99D-16 1.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.67D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 243 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 80.67 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">123.370 2.417 67.017 0.032 0.037 51.618</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">221.144 21.686 116.024 0.146 0.147 80.147</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">PT299.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T04:57:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-18.75688 -10.00253 -9.93912 -9.93415 -9.91603 -9.90923 -9.90468 -9.88363 -0.94962 -0.74193 -0.71215 -0.67921 -0.61421 -0.58416 -0.52911 -0.44564 -0.43099 -0.42346 -0.41321 -0.37738 -0.36736 -0.34160 -0.34124 -0.33533 -0.33008 -0.31753 -0.29935 -0.24782 -0.24510 -0.20568</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="70">-0.08972 -0.00291 0.05178 0.07198 0.09239 0.10317 0.10501 0.13315 0.15090 0.15381 0.16537 0.17001 0.17458 0.18352 0.18606 0.19421 0.20159 0.20325 0.23247 0.23722 0.25935 0.25989 0.27227 0.27363 0.27852 0.30761 0.31748 0.32834 0.36632 0.37305 0.39141 0.39975 0.43405 0.44023 0.44379 0.48378 0.53257 0.55914 0.60044 0.63690 0.68587 0.74617 0.79273 0.86766 0.87268 0.87857 0.89946 0.91441 0.93805 1.02153 1.04398 1.04517 1.06793 1.07202 1.07882 1.10373 1.10594 1.14098 1.18204 1.29396 1.35380 1.66171 22.31183 22.53227 22.55003 22.58593 22.63394 22.65069 22.81808 41.53510</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">O C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.206580 -0.454405 -0.672683 -0.455321 0.151869 -0.653076 0.127815 -0.156839 0.238213 0.238259 0.232118 0.211388 0.232702 0.245013 0.244980 0.227382 0.221746 0.227419</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.206580 0.022067 0.003524 0.034671 0.151869 0.023472 0.127815 -0.156839</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">-1.21653988e+00 -1.11632564e+00 -3.35528217e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.23370071e+02 2.41713972e+00 6.70167716e+01 3.15774035e-02 3.68961153e-02 5.16177151e+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">-10.1270 -8.8539 -2.5469 -0.0012 -0.0009 -0.0008 13.6863 47.2417 59.9962</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">12.3086 47.2062 59.9780 124.9349 169.6101 187.7638 226.4508 260.8852 369.1669 370.2801 516.8041 548.4442 554.1145 702.6383 771.5229 792.8653 874.7031 983.6869 1020.9976 1063.9758 1066.7832 1077.1112 1085.8991 1195.6071 1236.2614 1247.5867 1311.8384 1329.9596 1391.8171 1396.4305 1430.6386 1450.3741 1469.4739 1474.0901 1477.2546 1484.3995 1572.2533 2240.3190 2972.2407 2977.9517 2995.6490 2998.6965 3016.9646 3023.0266 3094.5081 3095.8375 3101.7317 3102.9132</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">2.4103 1.8896 3.7019 2.3087 3.9813 1.1429 1.3372 4.2925 3.1884 4.2791 4.2566 2.3585 8.1364 3.3078 1.2056 1.4351 3.2203 2.3616 1.7245 2.0551 1.6081 1.4817 2.4420 2.9437 1.1841 1.1498 1.4994 2.0326 1.1916 1.2133 1.1051 1.0762 1.0391 1.0412 1.0533 1.0508 7.8673 11.8561 1.0605 1.0592 1.0351 1.0364 1.0980 1.0993 1.1002 1.1006 1.0998 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0002 0.0025 0.0078 0.0212 0.0675 0.0237 0.0404 0.1721 0.2560 0.3457 0.6698 0.4180 1.4719 0.9622 0.4228 0.5316 1.4517 1.3464 1.0592 1.3707 1.0783 1.0128 1.6966 2.4792 1.0663 1.0544 1.5203 2.1182 1.3600 1.3939 1.3327 1.3338 1.3220 1.3330 1.3543 1.3642 11.4583 35.0601 5.5196 5.5342 5.4728 5.4911 5.8881 5.9192 6.2071 6.2147 6.2341 6.2482</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">3.1070 0.0022 2.0333 1.0905 0.5154 0.9752 0.7597 7.0366 1.6488 1.3224 3.5787 0.1588 6.0708 6.3136 8.6656 17.5790 39.1901 24.7729 18.8427 2.5582 0.1766 0.1007 2.7971 111.5551 0.0098 0.4350 13.3048 61.4587 9.6999 24.0049 34.2210 12.0461 11.6585 13.5204 13.3501 8.5975 148.4821 160.8394 27.8226 15.4399 33.3761 24.7277 8.6529 5.2845 26.6875 36.6795 28.4194 35.0861</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 -0.10 0.00 0.00 -0.05 0.05 0.11 -0.20 -0.05 -0.11 -0.20 -0.05 -0.11 0.07 0.00 0.00 -0.11 0.05 0.11 0.08 -0.03 0.24 -0.32 0.03 -0.24 -0.32 0.03 -0.24 0.36 0.00 0.00 0.14 -0.03 0.24 0.36 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 0.20 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.20 0.16 -0.33 -0.19 -0.16 -0.33 -0.19 -0.22 0.40 0.00 0.00 0.05 0.18 0.21 0.41 0.05 -0.07 0.15 -0.05 0.07 0.15 -0.05 0.07 -0.05 0.00 0.00 0.09 0.05 -0.07 -0.05 -0.11 -0.03 0.00 0.16 -0.02 0.00 0.15 0.17 0.00 0.01 0.06 0.00 0.00 -0.10 0.00 -0.21 0.17 0.00 0.01 -0.13 0.00 0.01 -0.21 0.00 0.23 -0.06 0.00 0.23 -0.07 0.00 0.08 0.21 0.00 0.28 0.23 0.00 0.08 0.22 0.00 0.09 0.12 0.00 0.09 0.12 0.00 -0.30 0.12 0.00 -0.20 0.34 0.00 -0.30 0.12 0.00 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 0.01 0.00 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                  <array dataType="xsd:double" dictRef="cc:forces" size="54">0.00002681 0.00008219 -0.00000567 0.00004726 -0.00021282 0.00003682 0.00010146 0.00006231 -0.00001344 -0.00017978 0.00016841 -0.00002288 -0.00009415 0.00004474 -0.00001881 -0.00003304 -0.00023210 0.00002801 0.00033444 -0.00008364 -0.00003810 -0.00017121 0.00000797 0.00003252 -0.00002571 0.00006064 -0.00001217 -0.00001929 0.00006442 -0.00000669 -0.00003878 -0.00005860 -0.00003467 -0.00000437 0.00002101 -0.00000203 -0.00004725 -0.00003732 0.00005388 0.00003404 -0.00001867 0.00005099 0.00003008 -0.00004600 -0.00001854 -0.00000753 0.00006260 0.00003906 0.00004284 0.00004410 -0.00000132 0.00000417 0.00007075 -0.00006696</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.842368"
                        y3="1.463821"
                        z3="-0.095554">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000026810 -0.000082189 0.000005670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000047263 0.000212817 -0.000036822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000101464 -0.000062305 0.000013437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000179775 -0.000168411 0.000022880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000094153 -0.000044742 0.000018810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000033040 0.000232100 -0.000028007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000334440 0.000083640 0.000038103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000171212 -0.000007967 -0.000032525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000025711 -0.000060636 0.000012172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000019287 -0.000064422 0.000006686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000038780 0.000058599 0.000034674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004369 -0.000021008 0.000002026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000047246 0.000037315 -0.000053878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000034039 0.000018671 -0.000050988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000030077 0.000045996 0.000018539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000007528 -0.000062603 -0.000039056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000042838 -0.000044100 0.000001320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004172 -0.000070755 0.000066960</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.900664"
                        y3="-0.991376"
                        z3="0.009027"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.434702"
                        y3="-0.89172"
                        z3="0.004983"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.962308"
                        y3="0.365446"
                        z3="-0.023002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.203135"
                        y3="0.37186"
                        z3="-0.045641"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.596851"
                        y3="-1.048622"
                        z3="0.05044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.490811"
                        y3="0.353081"
                        z3="-0.031681"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.252034"
                        y3="0.341983"
                        z3="-0.037354"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.533523"
                        y3="-1.590936"
                        z3="-0.849349"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.533149"
                        y3="-1.521707"
                        z3="0.911511"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.794143"
                        y3="-0.312137"
                        z3="0.872234"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.890019"
                        y3="-1.897466"
                        z3="0.040327"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.793324"
                        y3="-0.374439"
                        z3="-0.901072"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.305704"
                        y3="0.977088"
                        z3="0.835129"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.317363"
                        y3="0.890413"
                        z3="-0.932187"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.295281"
                        y3="-1.66015"
                        z3="-0.817078"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.698477"
                        y3="-0.970771"
                        z3="0.055564"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.280797"
                        y3="-1.573767"
                        z3="0.967905"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,3,4,2,7,8,5,1/CRV:5.2,6.2,7.3,8.1/rA:18O1CCCC3CC2C2HHHHHHHHHH/rB:;s2;;s1s2;s4;s4;s5s7;s2;s2;s3;s3;s3;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
