<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115309</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.9549"
                        y3="-1.9272"
                        z3="0.3336"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6576"
                        y3="-0.8389"
                        z3="-0.4493"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.7824"
                        y3="1.5216"
                        z3="-0.2327"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.6030"
                        y3="-0.5622"
                        z3="0.1044"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.2164"
                        y3="0.3496"
                        z3="-0.0470"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.1767"
                        y3="1.1825"
                        z3="0.3847"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2195"
                        y3="0.6585"
                        z3="-0.0958"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.3726"
                        y3="0.4393"
                        z3="0.2413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2191"
                        y3="-0.2317"
                        z3="0.0461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0034"
                        y3="-0.7833"
                        z3="-0.2695"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6479"
                        y3="0.1918"
                        z3="-0.0161"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4399"
                        y3="1.7153"
                        z3="-0.2249"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.0727"
                        y3="2.1910"
                        z3="0.7589"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.3778"
                        y3="0.7549"
                        z3="0.4806"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.5490"
                        y3="-1.6739"
                        z3="-0.5454"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.2340"
                        y3="-2.3260"
                        z3="0.3981"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.7240"
                        y3="1.7933"
                        z3="-0.2759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 6 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.13809999999995</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/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,8,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,7,5,9,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17SOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s2s8;s3s4s9;s7;s6;s8;s10;s1;s3;/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-25882.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=000115309.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=28GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000115309</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">31.9720718 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">9 16 5 10 11 17 11 6 7 8 13 9 12 10 14 11 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.7399 1.3414 1.3301 1.3589 1.354 0.981 1.2228 1.3425 1.4696 1.4153 1.0807 1.346 1.0872 1.3755 1.0804 1.4915 1.0803</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="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">9 5 11 2 2 6 5 5 8 5 5 9 6 6 10 1 1 7 2 2 8 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">16 10 17 6 7 7 8 13 13 9 12 12 10 14 14 7 11 11 8 15 15 4 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">98.7932 104.5922 111.9878 114.4797 120.126 125.3942 104.244 128.4239 127.332 125.6691 113.9746 120.3192 106.1153 127.6126 126.2721 123.3078 115.407 121.2796 110.5687 115.6371 133.7942 122.9401 112.3759 124.6826</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">16 16 10 10 5 5 17 17 2 2 7 7 2 2 6 6 5 5 13 13 5 5 12 12 6 6 14 14 1 1 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">9 9 5 5 10 10 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">7 11 6 7 8 15 4 9 8 13 8 13 9 12 9 12 10 14 10 14 1 11 1 11 2 15 2 15 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">-179.6787 -0.5361 0.0091 179.904 0.0003 -179.9872 -0.193 -179.7876 -0.0143 179.9415 -179.9028 0.053 -30.5056 151.7169 149.3771 -28.4004 0.0133 179.989 -179.9432 0.0326 -0.6914 -179.7853 176.956 -2.1378 -0.0087 179.9757 -179.9848 -0.0005 -179.5759 0.8379 -0.4143 179.9995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">83</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3403 NPrTT= 17268 LenC2= 3140 LenP2D= 10863.</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= 130 RedAO= T EigKep= 1.64D-03 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 83</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="45">0.00733 0.01056 0.01619 0.01904 0.01966 0.02088 0.02101 0.02209 0.02342 0.02348 0.02503 0.02650 0.02859 0.06065 0.14696 0.15817 0.15997 0.16007 0.16052 0.16263 0.21760 0.22300 0.23035 0.24825 0.24967 0.25031 0.25619 0.26571 0.29191 0.30794 0.34095 0.35155 0.35735 0.35958 0.35990 0.36144 0.41440 0.45286 0.49416 0.50999 0.52242 0.53909 0.55517 0.56928 0.91504</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.94374113D-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">0.00095116 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000156 0.00000091 0.00000091</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="73">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="73">3.44189 2.63365 2.68314 2.64624 2.65230 1.87836 2.38415 2.65032 2.70304 2.71615 2.05697 2.61023 2.07040 2.62626 2.05591 2.79753 2.05311 1.61238 1.86398 1.88850 1.89412 2.09974 2.28933 1.87830 2.18853 2.21635 2.25709 2.00017 2.02592 1.86444 2.21763 2.20111 2.17332 2.01281 2.09706 1.92394 2.01746 2.34179 2.11039 1.98473 2.18806 -3.14103 0.00093 -0.00025 3.14072 -0.00004 3.14136 -0.00057 3.14099 0.00044 -3.14071 -3.14045 0.00159 -0.00136 3.14034 3.13945 -0.00203 -0.00045 3.14101 3.14069 -0.00104 0.00016 3.14136 -3.14155 -0.00034 0.00030 -3.14104 -3.14116 0.00068 3.14024 -0.00139 -0.00101 3.14055</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="73">0.00001 0.00005 0.00009 -0.00006 0.00004 0.00005 -0.00002 0.00013 -0.00004 0.00002 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00008 0.00000 -0.00005 0.00003 0.00002 -0.00006 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00005 0.00003 0.00002 0.00006 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="73">0.00023 0.00015 0.00001 0.00020 -0.00003 0.00001 0.00010 0.00006 -0.00005 -0.00007 0.00000 0.00003 0.00001 -0.00006 0.00000 -0.00016 0.00000 -0.00008 -0.00001 -0.00010 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00008 -0.00008 0.00009 -0.00007 -0.00002 0.00009 -0.00009 0.00000 -0.00007 -0.00013 0.00019 -0.00002 0.00001 0.00000 0.00198 0.00157 0.00000 -0.00042 0.00011 -0.00022 -0.00035 -0.00050 -0.00010 -0.00003 0.00037 0.00044 0.00011 0.00018 -0.00041 -0.00034 0.00017 0.00005 0.00009 -0.00002 0.00025 0.00068 0.00017 0.00060 -0.00017 0.00024 -0.00006 0.00035 0.00021 0.00005 -0.00018 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="73">-0.00015 0.00007 0.00016 -0.00027 0.00011 0.00010 -0.00009 0.00022 -0.00010 0.00013 0.00002 0.00010 -0.00003 0.00004 0.00000 0.00041 0.00002 -0.00029 0.00009 0.00025 -0.00016 0.00010 0.00006 0.00004 0.00005 -0.00008 0.00010 -0.00010 0.00001 -0.00010 0.00007 0.00003 -0.00010 0.00014 -0.00004 0.00013 0.00033 -0.00047 -0.00022 0.00014 0.00008 0.00089 0.00046 0.00030 0.00037 0.00002 0.00023 0.00105 0.00085 -0.00049 -0.00058 -0.00057 -0.00066 -0.00060 -0.00010 -0.00051 -0.00001 0.00049 0.00044 0.00058 0.00053 0.00027 0.00071 -0.00024 0.00021 -0.00031 -0.00058 -0.00026 -0.00053 0.00048 0.00027 0.00007 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="73">0.00008 0.00022 0.00017 -0.00007 0.00009 0.00011 0.00001 0.00029 -0.00015 0.00006 0.00001 0.00013 -0.00002 -0.00002 0.00001 0.00025 0.00001 -0.00037 0.00007 0.00015 -0.00016 0.00008 0.00008 0.00003 0.00003 -0.00006 0.00009 -0.00002 -0.00007 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00006 0.00021 -0.00027 -0.00024 0.00016 0.00008 0.00287 0.00203 0.00029 -0.00005 0.00013 0.00001 0.00070 0.00035 -0.00059 -0.00061 -0.00020 -0.00022 -0.00050 0.00008 -0.00092 -0.00035 0.00066 0.00049 0.00068 0.00051 0.00052 0.00139 -0.00007 0.00081 -0.00049 -0.00034 -0.00032 -0.00018 0.00069 0.00032 -0.00011 -0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="73">3.44197 2.63387 2.68331 2.64617 2.65239 1.87847 2.38416 2.65061 2.70289 2.71621 2.05698 2.61036 2.07037 2.62625 2.05592 2.79779 2.05312 1.61201 1.86405 1.88865 1.89396 2.09982 2.28941 1.87833 2.18856 2.21629 2.25718 2.00015 2.02585 1.86444 2.21763 2.20112 2.17331 2.01285 2.09702 1.92400 2.01767 2.34152 2.11016 1.98489 2.18814 -3.13816 0.00296 0.00004 3.14068 0.00009 3.14137 0.00013 3.14134 -0.00015 -3.14132 -3.14065 0.00137 -0.00186 3.14042 3.13853 -0.00237 0.00021 3.14150 3.14136 -0.00053 0.00067 -3.14043 3.14157 0.00047 -0.00018 -3.14138 -3.14148 0.00051 3.14093 -0.00107 -0.00111 3.14008</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">0.000133 0.000033 0.004824 0.000951</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">-3.573381e-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 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">9 16 5 10 11 17 11 6 7 8 13 9 12 10 14 11 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.8214 1.3937 1.4199 1.4003 1.4035 0.994 1.2616 1.4025 1.4304 1.4373 1.0885 1.3813 1.0956 1.3898 1.0879 1.4804 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">9 5 11 2 2 6 5 5 8 5 5 9 6 6 10 1 1 7 2 2 8 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">16 10 17 6 7 7 8 13 13 9 12 12 10 14 14 7 11 11 8 15 15 4 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">92.3824 106.7982 108.2032 108.5248 120.3064 131.1687 107.6187 125.3938 126.9875 129.3217 114.6015 116.0768 106.8247 127.0611 126.1142 124.5219 115.3256 120.1526 110.2336 115.5919 134.1745 120.9166 113.7166 125.3668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">16 16 10 10 5 5 17 17 2 2 7 7 2 2 6 6 5 5 13 13 5 5 12 12 6 6 14 14 1 1 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">9 9 5 5 10 10 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">7 11 6 7 8 15 4 9 8 13 8 13 9 12 9 12 10 14 10 14 1 11 1 11 2 15 2 15 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">-179.9677 0.0535 -0.0145 179.9502 -0.0021 179.9866 -0.0326 179.9654 0.025 -179.9496 -179.9345 0.0909 -0.0782 179.9282 179.8774 -0.1162 -0.026 179.9665 179.9482 -0.0594 0.009 -180.0131 180.0026 -0.0196 0.0173 -179.9684 -179.9752 0.0391 179.9222 -0.0798 -0.0576</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="0.9549"
                                 y3="-1.9272"
                                 z3="0.3336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.6576"
                                 y3="-0.8389"
                                 z3="-0.4493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.7824"
                                 y3="1.5216"
                                 z3="-0.2327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.6030"
                                 y3="-0.5622"
                                 z3="0.1044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.2164"
                                 y3="0.3496"
                                 z3="-0.0470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.1767"
                                 y3="1.1825"
                                 z3="0.3847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.2195"
                                 y3="0.6585"
                                 z3="-0.0958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.3726"
                                 y3="0.4393"
                                 z3="0.2413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.2191"
                                 y3="-0.2317"
                                 z3="0.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0034"
                                 y3="-0.7833"
                                 z3="-0.2695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6479"
                                 y3="0.1918"
                                 z3="-0.0161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.4399"
                                 y3="1.7153"
                                 z3="-0.2249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.0727"
                                 y3="2.1910"
                                 z3="0.7589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.3778"
                                 y3="0.7549"
                                 z3="0.4806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.5490"
                                 y3="-1.6739"
                                 z3="-0.5454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.2340"
                                 y3="-2.3260"
                                 z3="0.3981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.7240"
                                 y3="1.7933"
                                 z3="-0.2759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.13809999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,8,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,7,5,9,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17SOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s2s8;s3s4s9;s7;s6;s8;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.936407 0.000000 3.943941 5.033138 0.000000 2.988008 5.296891 2.264783 0.000000 3.169104 1.330051 4.171147 4.907231 0.000000 4.413589 2.247461 5.008877 6.043797 1.342484 0.000000 2.722323 2.427071 2.707792 3.602535 1.469561 2.499446 0.000000 4.933163 2.247654 6.267382 7.048457 2.177237 1.415304 3.614536 0.000000 1.739879 2.981529 2.365523 2.407407 2.505641 3.694059 1.346028 4.644572 0.000000 4.164178 1.358896 6.228114 6.620665 2.127519 2.230646 3.534974 1.375491 4.270055 0.000000 2.734721 4.448296 1.354021 1.222805 3.867644 4.941548 2.474124 6.031080 1.491540 5.740403 0.000000 3.720881 3.312673 2.350508 3.911604 2.154093 2.738993 1.087230 4.047305 2.114569 4.254563 2.690709 0.000000 5.129017 3.288214 5.000336 6.342086 2.184829 1.080701 2.886737 2.241897 4.148916 3.281809 5.184736 2.739947 0.000000 5.971010 3.287005 7.236373 8.097496 3.230647 2.244299 4.634296 1.080414 5.699777 2.194922 7.065710 4.962895 2.730077 0.000000 4.595859 2.069747 7.098988 7.266995 3.127935 3.302622 4.454641 2.261775 5.016432 1.080263 6.493271 5.244113 4.337985 2.763812 0.000000 1.341379 4.251365 3.937344 2.251979 4.388873 5.635958 3.634472 6.253434 2.353724 5.500543 2.584994 4.465314 6.251490 7.294837 5.895635 0.000000 4.677769 5.993343 0.980968 2.389069 5.152108 5.968897 3.688052 7.243103 3.237103 7.203945 1.946867 3.285422 5.901755 8.203032 8.061677 4.432043 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1878156 0.5694697 0.4617701</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1709 -1.5288 0.9174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.6197 1.4041 -7.0238 6.1709 -1.5288 0.9174</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-54.6786 42.1774 -10.5197 1.6802 42.4298 -6.3826 -1.6119 14.6697 0.0904 -8.6283</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2054.2907 -575.0241 -111.7096 224.6182 -42.7345 40.1119 13.2042 -2.4196 14.4866 -377.1701 -397.9545 -126.0528 15.1847 -1.9085 15.4063</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="S"
                                 id="a1"
                                 x3="1.049269"
                                 y3="-2.095464"
                                 z3="-0.085991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.690833"
                                 y3="-0.935548"
                                 z3="0.005689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.796477"
                                 y3="1.57819"
                                 z3="0.052818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.688081"
                                 y3="-0.560674"
                                 z3="-0.054625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.182794"
                                 y3="0.3892"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.264963"
                                 y3="1.279401"
                                 z3="0.118405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.228479"
                                 y3="0.622032"
                                 z3="0.049433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.471775"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.834861"
                                 z3="0.032554">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.669108"
                                 y3="0.181724"
                                 z3="-0.006962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.516853"
                                 y3="1.678105"
                                 z3="0.09308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.187168"
                                 y3="2.364022"
                                 z3="0.167213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.493641"
                                 y3="0.870704"
                                 z3="0.135335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.626538"
                                 y3="-1.77736"
                                 z3="-0.003359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.424872"
                                 y3="-2.317165"
                                 z3="-0.11551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.764907"
                                 y3="1.802102"
                                 z3="0.049084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.13809999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,8,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,7,5,9,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17SOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s2s8;s3s4s9;s7;s6;s8;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.976906 0.000000 4.070349 5.143642 0.000000 3.052850 5.392299 2.319750 0.000000 3.343190 1.419855 4.153113 4.963947 0.000000 4.734514 2.290923 5.070675 6.233341 1.402491 0.000000 2.841975 2.472191 2.740231 3.657658 1.430388 2.579562 0.000000 5.215894 2.288774 6.360679 7.239510 2.291983 1.437323 3.702666 0.000000 1.821368 3.026249 2.415138 2.438316 2.541240 3.865031 1.381274 4.803468 0.000000 4.325994 1.400331 6.359389 6.781468 2.264097 2.270171 3.621752 1.389759 4.387040 0.000000 2.795659 4.500838 1.403537 1.261638 3.858063 5.056250 2.480669 6.150021 1.480390 5.845598 0.000000 3.815148 3.422382 2.282167 3.884666 2.133350 2.810357 1.095607 4.159302 2.106827 4.394137 2.623236 0.000000 5.515946 3.340599 5.046517 6.566705 2.218159 1.088503 2.980563 2.265680 4.357504 3.325837 5.326930 2.790647 0.000000 6.290548 3.336927 7.324832 8.308158 3.346529 2.265905 4.729443 1.087943 5.876358 2.212998 7.197215 5.075306 2.747878 0.000000 4.687343 2.110849 7.246930 7.415295 3.266474 3.348507 4.541038 2.283896 5.113479 1.086459 6.593419 5.396038 4.387702 2.789864 0.000000 1.393667 4.343108 3.916659 2.164409 4.513358 5.914774 3.672905 6.538163 2.338957 5.709902 2.513141 4.432407 6.577566 7.621762 6.076474 0.000000 4.752258 6.104237 0.993985 2.366298 5.145498 6.052880 3.728121 7.353277 3.259122 7.342093 1.956922 3.250717 5.979708 8.311351 8.212719 4.334876 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0309140 0.5501317 0.4328752</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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3403 NPrTT= 17268 LenC2= 3128 LenP2D= 10770.</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= 130 RedAO= T EigKep= 1.71D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17.</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">-893.099934826923</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.078578500198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021356326725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.263860900355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185282400157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.252110666582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011750233773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.319738594665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067627928083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.328896850546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009158255881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329464439739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000567589193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329536199996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071760257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329548123629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011923633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329548740100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000616471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329592950527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044210427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329593092333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329593056583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329593117693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329593119523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329593119743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329593119751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.329593119760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-893.329593120</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.911174426254e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.432816115065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.848844789743e+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=37451954.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71104 IEndB=       71104 NGot=  3758096384 MDV=  3721768411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3721768411 LenY=  3721751070</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=   8515 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">-4.61263666e-01 9.37438397e-01 2.42975083e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030258311 -0.036413007 0.004340159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001158827 -0.039010275 -0.012541965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006135711 0.032494424 -0.005075841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042870772 -0.032460422 0.005756297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.107475542 0.040905832 0.001057045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031670944 0.029016489 0.010296611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035416139 0.008413583 -0.000975532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026183105 -0.000959667 0.003459523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031885363 0.010924810 -0.004863502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042815715 -0.022078301 -0.003415174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042071012 0.004784483 -0.001842443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004932201 0.003226255 0.001497519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002757268 0.002956920 0.000820745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004929112 0.000395374 0.001059690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003772829 -0.002376800 -0.000817871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021940454 -0.000791532 0.001302089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010232448 0.000971834 -0.000057349</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.107475542</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024719366</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">-893.358276974731</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358375519156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098544425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358375071831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000447326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358375945197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000873366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358397769646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021824449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358397618853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000150793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358397795860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358397885211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358397912830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358397914246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358397914292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358397914306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358397914303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-893.358397914</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">8.900783659271e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.399009172542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.686658985445e+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=37451954.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71104 IEndB=       71104 NGot=  3758096384 MDV=  3721768411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3721768411 LenY=  3721751070</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=   8515 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="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="130">-88.094332 -18.841534 -18.819191 -18.775271 -10.048870 -9.978600 -9.971855 -9.959895 -9.936736 -9.926690 -9.926176 -7.696536 -5.719343 -5.714381 -5.705917 -1.030530 -1.024979 -0.943319 -0.773540 -0.747823 -0.711549 -0.663534 -0.615244 -0.560566 -0.537910 -0.509482 -0.485216 -0.463020 -0.432281 -0.411694 -0.403159 -0.403039 -0.383994 -0.376666 -0.370921 -0.347105 -0.332417 -0.302672 -0.302168 -0.283280 -0.266211 -0.245891 -0.240123 -0.188846 -0.109685 -0.032424 -0.001768 0.004553 0.032999 0.044812 0.049660 0.072002 0.104777 0.108286 0.122694 0.129957 0.137327 0.157931 0.189699 0.205247 0.222902 0.237535 0.251372 0.272210 0.272297 0.307582 0.308837 0.321509 0.325234 0.334119 0.340813 0.367674 0.374911 0.379493 0.389148 0.398570 0.406511 0.412092 0.434324 0.454627 0.462062 0.477074 0.492592 0.556746 0.560267 0.572674 0.581019 0.599208 0.618465 0.641794 0.644643 0.675187 0.736929 0.747968 0.772818 0.781218 0.803305 0.811213 0.849050 0.868280 0.908898 0.915609 0.945795 0.967300 0.994550 1.071493 1.106371 1.131547 1.143133 1.219933 1.350503 1.363489 1.558173 1.706722 1.712393 5.093765 5.138169 5.206311 7.440007 22.253658 22.417601 22.444605 22.530666 22.603773 22.696079 22.736537 41.443368 41.493307 41.533571 191.693587</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="130">121.095881 29.115638 29.116366 29.117352 15.957478 15.955352 15.956535 15.955377 15.953810 15.955129 15.955427 18.391013 17.452146 17.458562 17.472167 2.487627 2.499843 2.837809 1.733151 1.798851 1.878016 2.024431 1.817782 1.618613 1.912878 1.639410 1.440433 1.397094 2.034386 1.463346 1.657722 1.979234 1.408729 1.414735 1.671183 2.272652 2.071936 1.451024 2.081614 2.307649 1.595745 2.490581 1.497475 1.647001 1.859018 1.997920 1.985217 1.752806 1.929219 1.621526 1.805543 2.165872 1.262069 1.581687 1.273525 2.056385 1.899333 1.693121 1.875347 1.742480 1.427519 1.345062 1.275645 1.687554 1.268071 1.771721 1.351602 1.822120 1.362542 1.402459 1.579859 1.545606 1.932626 2.278547 2.047403 2.273374 1.814726 1.545021 2.236964 1.531148 3.069866 2.331315 2.521625 2.597960 2.642607 2.334610 2.624807 2.669591 2.492848 2.694595 2.793196 2.339114 2.713114 2.708574 2.632548 2.733815 2.705914 2.830543 2.783927 2.846031 2.598817 2.764050 2.847896 2.962339 2.867403 3.068803 2.741766 2.918901 2.910401 2.912572 2.793715 2.852053 4.857798 5.208636 5.377850 13.841801 13.891996 13.867008 29.768788 57.408277 57.401834 57.404300 57.398422 57.393190 57.389613 57.392019 105.854315 105.845193 105.841462 495.249628</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.900783659271D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT521.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T04:52:43.000+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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.032427 -0.163298 -0.412354 -0.245192 0.352211 -0.388692 -0.262563 -0.277410 -0.296479 -0.199525 0.234347 0.281981 0.271432 0.262074 0.265804 0.154460 0.390776</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.grossorbpop">
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                                dictRef="g:totaloccup"
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                     </module>
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               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.024361 -0.231596 -0.436778 -0.269474 0.373404 -0.379761 -0.248501 -0.252833 -0.281532 -0.155268 0.244536 0.282909 0.262300 0.258399 0.266745 0.152756 0.390334</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.53295544e-01 9.71315227e-01 5.77355490e-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">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         units="nonsi:debye">-0.8532955 0.9713152 0.0577355</array>
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            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        y3="-2.09546432"
                        z3="-0.08599085">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000070597 -0.000018717 -0.000016268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000132975 -0.000061637 0.000013134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002740 0.000016652 0.000028397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003370 0.000032979 0.000005189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000231835 0.000031138 0.000000636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000095987 0.000073247 0.000008726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000095585 0.000031303 -0.000014748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000051711 -0.000015414 -0.000013349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009801 -0.000066527 -0.000057498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000130959 -0.000027670 0.000005628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000023464 -0.000038282 -0.000001589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000647 -0.000008996 -0.000003545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005270 0.000000814 0.000025817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002925 0.000002635 -0.000024573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000038822 0.000017469 0.000012916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000052615 0.000009631 0.000039537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000043921 0.000021373 -0.000008409</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.69083316"
                        y3="-0.93554799"
                        z3="0.00568876"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.79647695"
                        y3="1.57819022"
                        z3="0.05281767"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.68808075"
                        y3="-0.5606735"
                        z3="-0.05462534"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.18279394"
                        y3="0.38919974"
                        z3="0.05980647"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.26496273"
                        y3="1.27940055"
                        z3="0.11840509"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.22847907"
                        y3="0.62203195"
                        z3="0.04943298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.47177521"
                        y3="0.49888242"
                        z3="0.10129229"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26544672"
                        y3="-0.28868984"
                        z3="-0.00716333"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.08728098"
                        y3="-0.83486065"
                        z3="0.0325544"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.66910788"
                        y3="0.18172352"
                        z3="-0.0069615"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.51685333"
                        y3="1.67810468"
                        z3="0.09308016"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.18716825"
                        y3="2.36402248"
                        z3="0.16721294"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.49364078"
                        y3="0.8707039"
                        z3="0.13533521"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.62653789"
                        y3="-1.77735961"
                        z3="-0.00335879"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.42487217"
                        y3="-2.31716545"
                        z3="-0.11551049"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.76490701"
                        y3="1.80210189"
                        z3="0.04908434"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.13809999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,8,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,7,5,9,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17SOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s2s8;s3s4s9;s7;s6;s8;s10;s1;s3;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115309</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6O3S)]</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="S"
                        id="a1"
                        x3="1.04927"
                        y3="-2.09546"
                        z3="-0.08599"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.69083"
                        y3="-0.93555"
                        z3="0.00569"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.79648"
                        y3="1.57819"
                        z3="0.05282"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.68808"
                        y3="-0.56067"
                        z3="-0.05463"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.18279"
                        y3="0.3892"
                        z3="0.05981"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.26496"
                        y3="1.2794"
                        z3="0.11841"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.22848"
                        y3="0.62203"
                        z3="0.04943"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.47178"
                        y3="0.49888"
                        z3="0.10129"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26545"
                        y3="-0.28869"
                        z3="-0.00716"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.08728"
                        y3="-0.83486"
                        z3="0.03255"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.66911"
                        y3="0.18172"
                        z3="-0.00696"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.51685"
                        y3="1.67811"
                        z3="0.09308"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.18717"
                        y3="2.36402"
                        z3="0.16721"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.49364"
                        y3="0.8707"
                        z3="0.13534"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.62654"
                        y3="-1.77736"
                        z3="-0.00336"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.42487"
                        y3="-2.31717"
                        z3="-0.11551"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.76491"
                        y3="1.8021"
                        z3="0.04908"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 6 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.13809999999995</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/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,8,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,7,5,9,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17SOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s2s8;s3s4s9;s7;s6;s8;s10;s1;s3;/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-26037.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=000115309-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">000115309</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">31.9720718 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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">0.000203 0.000060 0.005030 0.001868</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">-4.266330e-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">646.9065017228</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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="S"
                                 id="a1"
                                 x3="1.049269"
                                 y3="-2.095464"
                                 z3="-0.085991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.690833"
                                 y3="-0.935548"
                                 z3="0.005689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.796477"
                                 y3="1.57819"
                                 z3="0.052818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.688081"
                                 y3="-0.560674"
                                 z3="-0.054625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.182794"
                                 y3="0.3892"
                                 z3="0.059806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.264963"
                                 y3="1.279401"
                                 z3="0.118405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.228479"
                                 y3="0.622032"
                                 z3="0.049433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.471775"
                                 y3="0.498882"
                                 z3="0.101292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.265447"
                                 y3="-0.28869"
                                 z3="-0.007163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.087281"
                                 y3="-0.834861"
                                 z3="0.032554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.669108"
                                 y3="0.181724"
                                 z3="-0.006962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.516853"
                                 y3="1.678105"
                                 z3="0.09308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.187168"
                                 y3="2.364022"
                                 z3="0.167213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.493641"
                                 y3="0.870704"
                                 z3="0.135335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.626538"
                                 y3="-1.77736"
                                 z3="-0.003359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.424872"
                                 y3="-2.317165"
                                 z3="-0.11551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.764907"
                                 y3="1.802102"
                                 z3="0.049084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.13809999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,8,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,7,5,9,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17SOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s2s8;s3s4s9;s7;s6;s8;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.976906 0.000000 4.070349 5.143642 0.000000 3.052850 5.392299 2.319750 0.000000 3.343190 1.419855 4.153113 4.963948 0.000000 4.734514 2.290923 5.070676 6.233342 1.402491 0.000000 2.841975 2.472191 2.740231 3.657659 1.430388 2.579563 0.000000 5.215893 2.288773 6.360679 7.239510 2.291983 1.437323 3.702666 0.000000 1.821367 3.026249 2.415138 2.438316 2.541241 3.865032 1.381275 4.803468 0.000000 4.325993 1.400331 6.359389 6.781468 2.264098 2.270172 3.621752 1.389759 4.387040 0.000000 2.795659 4.500838 1.403536 1.261639 3.858063 5.056250 2.480670 6.150020 1.480390 5.845598 0.000000 3.815148 3.422382 2.282168 3.884667 2.133350 2.810357 1.095607 4.159301 2.106828 4.394137 2.623236 0.000000 5.515945 3.340599 5.046517 6.566705 2.218158 1.088502 2.980562 2.265680 4.357504 3.325837 5.326930 2.790646 0.000000 6.290548 3.336928 7.324832 8.308159 3.346529 2.265905 4.729443 1.087943 5.876359 2.212999 7.197216 5.075306 2.747878 0.000000 4.687344 2.110849 7.246930 7.415295 3.266475 3.348507 4.541038 2.283896 5.113479 1.086459 6.593420 5.396038 4.387702 2.789865 0.000000 1.393667 4.343107 3.916659 2.164409 4.513358 5.914774 3.672904 6.538163 2.338956 5.709902 2.513141 4.432407 6.577565 7.621762 6.076474 0.000000 4.752258 6.104237 0.993986 2.366298 5.145498 6.052880 3.728121 7.353276 3.259122 7.342093 1.956921 3.250718 5.979708 8.311351 8.212719 4.334876 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6O3S</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="S"
                                 id="a1"
                                 x3="-0.939254"
                                 y3="1.842889"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.846919"
                                 y3="0.79446"
                                 z3="-0.002046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.53299"
                                 y3="-1.902473"
                                 z3="-0.001673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.512546"
                                 y3="0.200311"
                                 z3="0.001556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.394173"
                                 y3="-0.551277"
                                 z3="-0.00052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.512492"
                                 y3="-1.397646"
                                 z3="0.001311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.006435"
                                 y3="-0.841635"
                                 z3="-0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.686095"
                                 y3="-0.567855"
                                 z3="0.001522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.080398"
                                 y3="0.026999"
                                 z3="0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.246561"
                                 y3="0.750567"
                                 z3="-0.00078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.463558"
                                 y3="-0.500657"
                                 z3="0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.250834"
                                 y3="-1.909634"
                                 z3="-0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.479716"
                                 y3="-2.485655"
                                 z3="0.001971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.722669"
                                 y3="-0.898206"
                                 z3="0.003275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.74635"
                                 y3="1.715244"
                                 z3="-0.001954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.323039"
                                 y3="2.008553"
                                 z3="0.001524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.491436"
                                 y3="-2.165892"
                                 z3="-0.001012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.13809999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,8,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,7,5,9,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17SOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s2s8;s3s4s9;s7;s6;s8;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0309142 0.5501317 0.4328752</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= 3403 NPrTT= 17268 LenC2= 3128 LenP2D= 10770.</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= 130 RedAO= T EigKep= 1.71D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17.</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">-893.142088227584</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.078766574504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063321653080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.271112794573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192346220069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.267314430221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003798364352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.340161674362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072847244141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.357322021002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017160346640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358114494873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000792473871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358319217592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204722719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358347757573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028539981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358348867563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001109990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358393585898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044718335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358393420064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358393586953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358393702002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358393721893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358393722326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358393722439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358393722459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.358393722458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-893.358393722</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.900784293505e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.399009276701e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.686659519048e+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=37451906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71056 IEndB=       71056 NGot=   939524096 MDV=   903196171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196171 LenY=   903178830</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=   8515 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 939523792 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=37386115.</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= 8515 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 7.01D-15 1.85D-09 XBig12= 1.15D+03 3.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 7.01D-15 1.85D-09 XBig12= 2.53D+02 2.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 7.01D-15 1.85D-09 XBig12= 2.09D+00 2.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 7.01D-15 1.85D-09 XBig12= 1.63D-03 5.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 7.01D-15 1.85D-09 XBig12= 3.51D-07 7.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 7.01D-15 1.85D-09 XBig12= 2.81D-11 8.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.01D-15 1.85D-09 XBig12= 1.88D-15 4.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 264 with 54 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 120.12 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">207.599 -14.054 113.141 0.003 -0.013 39.620</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">506.509 -80.206 257.087 -0.021 -0.035 55.881</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">PT443.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T04:54:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-88.09433 -18.84153 -18.81919 -18.77527 -10.04887 -9.97860 -9.97186 -9.95990 -9.93674 -9.92669 -9.92618 -7.69654 -5.71934 -5.71438 -5.70592 -1.03053 -1.02498 -0.94332 -0.77354 -0.74782 -0.71155 -0.66353 -0.61524 -0.56056 -0.53791 -0.50948 -0.48522 -0.46302 -0.43228 -0.41169 -0.40316 -0.40304 -0.38399 -0.37667 -0.37092 -0.34710 -0.33242 -0.30267 -0.30217 -0.28328 -0.26621 -0.24589 -0.24012 -0.18885</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.10969 -0.03242 -0.00176 0.00455 0.03300 0.04481 0.04966 0.07201 0.10478 0.10829 0.12269 0.12996 0.13733 0.15793 0.18970 0.20525 0.22290 0.23754 0.25137 0.27222 0.27229 0.30758 0.30883 0.32151 0.32523 0.33411 0.34082 0.36768 0.37492 0.37949 0.38916 0.39858 0.40652 0.41208 0.43434 0.45463 0.46206 0.47708 0.49260 0.55674 0.56026 0.57268 0.58102 0.59921 0.61847 0.64180 0.64464 0.67519 0.73693 0.74798 0.77281 0.78122 0.80330 0.81121 0.84904 0.86828 0.90890 0.91561 0.94580 0.96731 0.99455 1.07151 1.10636 1.13156 1.14313 1.21993 1.35051 1.36347 1.55817 1.70673 1.71240 5.09377 5.13817 5.20631 7.44001 22.25366 22.41760 22.44461 22.53067 22.60377 22.69608 22.73654 41.44337 41.49331 41.53357 191.69359</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">0.024368 -0.231601 -0.436786 -0.269469 0.373455 -0.379787 -0.248577 -0.252851 -0.281499 -0.155261 0.244539 0.282937 0.262308 0.258403 0.266731 0.152757 0.390334</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">S O O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.177126 -0.231601 -0.046452 -0.269469 0.373455 -0.117479 0.034360 0.005552 -0.281499 0.111470 0.244539</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">8.92940179e-01 -9.36768550e-01 6.91360637e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.07598937e+02 -1.40541039e+01 1.13141469e+02 3.21801212e-03 -1.29557625e-02 3.96202248e+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">-0.0017 -0.0014 0.0001 3.0761 4.4777 5.4543 66.0113 77.0414 103.7464</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">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="45">66.0044 77.0349 103.7455 109.3291 213.0377 250.5241 284.0547 357.5126 377.5538 421.5994 464.2288 563.4033 584.9512 590.5164 652.2855 658.1765 709.9180 739.0640 756.6952 809.3256 867.4527 874.3830 880.3559 882.5207 899.7606 964.1981 1018.5516 1053.3865 1103.8902 1134.1451 1205.8326 1274.3376 1306.4089 1319.8931 1373.7110 1454.9143 1519.9817 1603.7917 1633.0287 2361.4629 3150.8136 3220.3139 3235.8939 3268.8614 3541.1124</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">5.4024 9.6143 7.2589 6.4297 7.9402 7.9911 5.9221 7.6239 1.1221 10.5803 2.6320 1.2622 2.8858 4.5901 6.0985 4.0297 6.8792 1.2672 5.4344 1.3425 2.8378 2.0693 3.4244 1.3428 1.4541 3.8794 1.7732 2.1161 1.9364 1.6268 1.5641 6.5951 1.3588 2.7521 2.5024 5.7566 5.4294 8.1799 8.1993 1.0368 1.0888 1.0926 1.0984 1.1079 1.0644</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0139 0.0336 0.0460 0.0453 0.2123 0.2955 0.2815 0.5741 0.0942 1.1080 0.3342 0.2360 0.5818 0.9430 1.5288 1.0285 2.0427 0.4078 1.8334 0.5181 1.2581 0.9321 1.5637 0.6162 0.6936 2.1250 1.0839 1.3834 1.3903 1.2329 1.3400 6.3101 1.3663 2.8249 2.7822 7.1794 7.3905 12.3963 12.8830 3.4065 6.3685 6.6757 6.7762 6.9747 7.8638</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">0.2901 0.1379 0.5322 2.5229 3.8685 2.2651 0.5181 10.6109 15.7265 10.2021 62.1421 103.8603 14.5127 26.0842 37.6235 11.6208 30.5671 92.0671 10.6192 22.7438 19.4099 5.7229 4.8076 5.2883 22.2507 158.1334 53.9676 84.1254 283.4698 17.4108 6.5455 15.2385 4.0058 108.4751 25.3004 11.8106 22.3605 511.6355 57.4459 17.4978 2.8530 4.0607 0.9718 0.0127 72.1109</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 -0.08 0.00 0.00 0.28 0.00 0.00 0.27 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.29 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.55 0.00 0.00 -0.27 0.00 0.00 0.43 0.00 0.00 -0.21 0.00 0.00 0.24 0.00 0.00 0.23 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 0.00 -0.53 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.22 0.00 0.00 -0.19 0.00 0.00 0.15 0.00 0.00 -0.28 0.00 0.00 -0.10 0.00 0.00 0.24 0.00 0.00 0.21 0.00 0.00 -0.31 0.00 0.00 -0.47 0.00 0.00 -0.04 0.00 0.00 -0.10 0.22 -0.14 0.00 -0.22 -0.04 0.00 -0.18 0.04 0.00 0.07 0.16 0.00 -0.02 -0.11 0.00 0.10 0.06 0.00 -0.01 -0.19 0.00 -0.02 0.24 0.00 0.04 -0.12 0.00 -0.22 0.18 0.00 -0.02 0.03 0.00 -0.02 -0.19 0.00 0.28 0.05 0.00 0.03 0.40 0.00 -0.37 0.25 0.00 0.24 0.00 0.00 -0.21 0.16 0.00 0.00 0.00 0.13 0.00 0.00 -0.23 0.00 0.00 0.27 0.00 0.00 -0.11 0.00 0.00 -0.26 0.00 0.00 0.01 0.00 0.00 -0.31 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</module>
